# ------------------------------------------------ # # --- LIST OF MONOMERS --- # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level NHR NHR '2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLI' non-polymer 57 35 M NHS NHS '10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID ' non-polymer 57 35 M NI1 NI1 'NICKEL ION, 1 WATER COORDINATED ' non-polymer 4 2 M NI2 NI2 'NICKEL (II) ION, 2 WATERS COORDINATE' non-polymer 7 3 M NIC NIC 'NITROISOCITRIC ACID ' non-polymer 20 13 M NIO NIO 'NICOTINIC ACID ' non-polymer 14 9 M NIP NIP '4-HYDROXY-5-IODO-3-NITROPHENYLACETYL' non-polymer 39 23 M NIT NIT '4-NITROANILINE ' non-polymer 16 10 M NIU NIU '6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PH' non-polymer 44 22 M NIV NIV 'NEVIRAPINE ' non-polymer 34 20 M NLP NLP '(1-AMINO-PENTYL)-PHOSPHONIC ACID ' non-polymer 24 10 M NMA NMA 'N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 41 22 M NMB NMB '2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENO' non-polymer 75 41 M NMC NMC 'N-CYCLOPROPYLMETHYL GLYCINE ' non-polymer 20 9 M NMQ NMQ 'N-METHYL O-NITROPHENYL AMINOETHYLDIP' non-polymer 39 26 M NMX NMX 'NITROMETHYLDETHIA COENZYME A ' non-polymer 88 51 M NNO NNO '6-HYDROXYISONICOTINIC ACID N-OXIDE ' non-polymer 16 11 M NO NO 'NITROGEN OXIDE ' non-polymer 2 2 M NOA NOA 'NAPHTHYLOXYACETIC ACID ' non-polymer 25 15 M NOD NOD 'N-ETHYLHYDROXY-DOXORUBICIN ' non-polymer 75 42 M NOJ NOJ '1-DEOXYNOJIRIMYCIN ' non-polymer 24 11 M NON NON 'METHYL NONANOATE (ESTER) ' non-polymer 32 12 M NOP NOP 'PYRIDOXAL-5"-PHOSPHATE-N-OXIDE ' non-polymer 27 17 M NOR NOR 'CYCLOHEXYL-NORSTATINE ' non-polymer 42 17 M NOS NOS 'INOSINE ' non-polymer 31 19 M NOV NOV 'NOVOBIOCIN ' non-polymer 80 44 M NOX NOX 'N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIP' non-polymer 50 24 M NP NP '4-HYDROXY-3-NITROPHENYLACETYL-EPSILO' non-polymer 40 22 M NP3 NP3 '1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITR' non-polymer 33 20 M NPA NPA '2-(4-HYDROXY-3-NITROPHENYL)ACETIC AC' non-polymer 21 14 M NPC NPC '4-HYDROXY-3-NITROPHENYLACETYL-EPSILO' non-polymer 39 22 M NPE NPE '5-(PARA-NITROPHENYL PHOSPHONATE)-PEN' non-polymer 33 20 M NPH NPH 'CYSTEINE-METHYLENE-CARBAMOYL-1,10-PH' non-polymer 41 25 M NPI NPI '2-AMINOPIMELIC ACID ' non-polymer 25 12 M NPL NPL 'N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5' non-polymer 33 17 M NPN NPN 'N-PROPYL ISOCYANIDE ' non-polymer 12 5 M NPO NPO 'P-NITROPHENOL ' non-polymer 15 10 M NPP NPP 'N-(2-AMINO-ETHYL)-4,6-DINITRO-N"-(2,' non-polymer 55 28 M NPT NPT 'NEOPENTYLAMINE ' non-polymer 19 6 M NPY NPY 'NAPHTHYL GROUP ' non-polymer 17 10 M NS1 NS1 'DIHYDRO-NEUROSPORENE ' non-polymer 102 40 M NS5 NS5 'DIHYDRO-NEUROSPORENE ' non-polymer 102 40 M NSA NSA '2,2-DICHLORO-N-PHENYL-ACETAMIDE ' non-polymer 19 12 M NTA NTA 'NITRILOTRIACETIC ACID ' non-polymer 22 13 M NTB NTB 'TERTIARY-BUTYLAMINO GROUP ' non-polymer 15 5 M NTC NTC '2-HYDROXY-2-NITROMETHYL SUCCINIC ACI' non-polymer 20 13 M NTM NTM 'QUINOLINIC ACID ' non-polymer 17 12 M NTP NTP 'HEPARIN PENTASACCHARIDE ' non-polymer 160 100 M NTS NTS 'NAPHTHALENE TRISULFONATE ' non-polymer 27 22 M NTZ NTZ 'NOJIRIMYCINE TETRAZOLE ' non-polymer 24 14 M NU1 NU1 '8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLI' non-polymer 21 13 M NVA NVA 'NORVALINE ' non-polymer 19 8 M NVI NVI '1-VINYLIMIDAZOLE ' non-polymer 14 7 M O2 O2 'OXYGEN MOLECULE ' non-polymer 2 2 M O4M O4M 'MANGANESE TETRAHYDRATE ION ' non-polymer 13 5 M OAP OAP '4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-' non-polymer 73 36 M OAR OAR 'N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDI' non-polymer 27 11 M OBN OBN 'OUABAIN ' non-polymer 85 41 M OC1 OC1 'CALCIUM ION, 1 WATER COORDINATED ' non-polymer 4 2 M OC2 OC2 'CALCIUM ION, 2 WATERS COORDINATED ' non-polymer 7 3 M OC4 OC4 'CALCIUM ION, 4 WATERS COORDINATED ' non-polymer 13 5 M OC5 OC5 'CALCIUM ION, 5 WATERS COORDINATED ' non-polymer 16 6 M OC6 OC6 'CALCIUM ION, 6 WATERS COORDINATED ' non-polymer 19 7 M OC7 OC7 'CALCIUM ION, 7 WATERS COORDINATED ' non-polymer 22 8 M OCL OCL 'COBALT ION, 1 WATER COORDINATED ' non-polymer 4 2 M OCM OCM 'COBALT ION, 3 WATERS COORDINATED ' non-polymer 10 4 M OCN OCN 'COBALT ION, 2 WATERS COORDINATED ' non-polymer 7 3 M OCO OCO 'COBALT ION,6 WATERS COORDINATED ' non-polymer 19 7 M OCP OCP 'OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLC' non-polymer 98 39 M OCT OCT 'N-OCTANE ' non-polymer 26 8 M OCY OCY 'HYDROXYETHYLCYSTEINE ' non-polymer 21 10 M ODS ODS '4-METHYLPIPERAZIN-1-YL CARBONYL GROU' non-polymer 20 9 M OET OET 'ETHYL GROUP ' non-polymer 7 2 M OF1 OF1 'FERROUS ION, 1 WATER COORDINATED ' non-polymer 4 2 M OFO OFO 'HYDROXY DIIRON-OXO MOIETY ' non-polymer 5 4 M OHE OHE 'HYDROXYETHYL GROUP ' non-polymer 8 3 M OHO OHO 'CYCLOHEXANE AMINOCARBOXYLIC ACID ' non-polymer 23 10 M OHT OHT '4-HYDROXYTAMOXIFEN ' non-polymer 58 29 M OIC OIC 'OCTAHYDROINDOLE-2-CARBOXYLIC ACID ' non-polymer 27 12 M OIP OIP '2"-DEOXY-INOSINIC ACID ' non-polymer 35 22 M OLE OLE '2-HYDROXY-4-METHYL-PENTANOIC ACID ' non-polymer 21 9 M OLI OLI 'OLEIC ACID ' non-polymer 54 20 M OLO OLO 'OLOMOUCINE ' non-polymer 40 22 M OMD OMD '2-(3,6-DIHYDROXYPHENYL)ACETIC ACID ' non-polymer 20 12 M OMP OMP 'OROTIDINE-5"-MONOPHOSPHATE ' non-polymer 37 24 M OMT OMT 'S-DIOXYMETHIONINE ' non-polymer 22 11 M ONL ONL '5-OXO-L-NORLEUCINE ' non-polymer 21 10 M ONP ONP 'O-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 36 25 M OPG OPG 'OXIRANPSEUDOGLUCOSE ' non-polymer 24 12 M OPH OPH '2-HYDROXY-3-PHENYL-PROPIONIC ACID ME' non-polymer 25 13 M OPR OPR 'C-(3-OXOPROPYL)ARGININE ' non-polymer 33 15 M ORO ORO 'OROTIC ACID ' non-polymer 15 11 M ORP ORP '2-DEOXY-5-PHOSPHONO-RIBOSE ' non-polymer 24 13 M OSS OSS '6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHY' non-polymer 41 18 M OTB OTB 'TERTIARY-BUTOXYFORMIC ACID ' non-polymer 18 8 M OTE OTE '2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]' non-polymer 55 21 M OTG OTG 'ORTHO-TOLUOYLGLUCOSAMINE ' non-polymer 40 21 M OVA OVA '3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[' non-polymer 47 21 M OXA OXA 'OXYDIMETHYLENE GROUP ' non-polymer 7 3 M OXE OXE 'ORTHO-XYLENE ' non-polymer 18 8 M OXL OXL 'OXALATE ION ' non-polymer 6 6 M OXP OXP '2-OXO-3-PENTENOIC ACID ' non-polymer 14 8 M OXS OXS '2-OXALOSUCCINIC ACID ' non-polymer 19 13 M P24 P24 '1-(AMINOETHYL)AMINO-4-AMINOBUTANE ' non-polymer 26 9 M P28 P28 '3",5"-DINITRO-N-ACETYL-L-THYRONINE ' non-polymer 44 29 M P3M P3M '1-3 SUGAR RING OF PENTAMANNOSYL 6-PH' non-polymer 71 38 M P4C P4C 'O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL ' non-polymer 50 22 M P4P P4P 'TETRAPHENYLPHOSPHONIUM ' non-polymer 45 25 M P5P P5P 'RIBOSIDE-5"-MONOPHOSPHAT ' non-polymer 35 22 M PA1 PA1 'PAROMOMYCIN (RING 1) ' non-polymer 25 12 M PA2 PA2 'PAROMOMYCIN (RING 2) ' non-polymer 24 10 M PA3 PA3 'PAROMOMYCIN (RING 3) ' non-polymer 18 8 M PA4 PA4 'PAROMOMYCIN (RING 4) ' non-polymer 26 12 M PAA PAA '(N-METHYLPYRIDYL)ACETIC ACID ' non-polymer 21 11 M PAB PAB '4-AMINOBENZOIC ACID ' non-polymer 17 10 M PAC PAC '2-PHENYLACETIC ACID ' non-polymer 18 10 M PAD PAD '5-BETA-D-RIBOFURANOSYLPICOLINAMIDE A' non-polymer 71 44 M PAG PAG '2-PHOSPHO-D-GLYCERIC ACID ' non-polymer 18 11 M PAH PAH 'PHOSPHONOACETOHYDROXAMIC ACID ' non-polymer 15 9 M PAL PAL 'N-(PHOSPHONACETYL)-L-ASPARTIC ACID ' non-polymer 26 16 M PAO PAO 'N-(PHOSPHONOACETYL)-L-ORNITHINE ' non-polymer 31 16 M PAP PAP '3"-PHOSPHATE-ADENOSINE-5"-DIPHOSPHAT' non-polymer 47 31 M PAQ PAQ '2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDI' non-polymer 38 22 M PBA PBA 'PHENYLETHANE BORONIC ACID ' non-polymer 22 11 M PBB PBB 'S-(4-BROMOBENZYL)CYSTEINE ' non-polymer 27 15 M PBM PBM 'TRIMETHYL LEAD ION ' non-polymer 13 4 M PBN PBN '4-PHENYLBUTYLAMINE ' non-polymer 26 11 M PBP PBP '1-(4-BROMO-PHENYL)-ETHANONE ' non-polymer 17 10 M PBZ PBZ 'P-AMINO BENZAMIDINE ' non-polymer 20 10 M PC PC 'PHOSPHOCHOLINE ' non-polymer 26 11 M PC2 PC2 'DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE' non-polymer 143 54 M PCB PCB '4,4"-BIS([H]METHYLSULFONYL)-2,2",5,5' non-polymer 34 24 M PCD PCD 'MOLYBDOPTERIN CYTOSINE DINUCLEOTIDE ' non-polymer 76 48 M PCG PCG 'CYCLIC GUANOSINE MONOPHOSPHATE ' non-polymer 35 23 M PCL PCL 'PLATINUM(II) DI-CHLORIDE ' non-polymer 3 3 M PCM PCM '1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUC' non-polymer 85 43 M PCP PCP '1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALP' non-polymer 37 22 M PCR PCR 'P-CRESOL ' non-polymer 16 8 M PCU PCU 'CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PO' non-polymer 89 53 M PD1 PD1 '1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHE' non-polymer 79 38 M PDA PDA '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 38 21 M PDC PDC 'PYRIDINE-2,6-DICARBOXYLIC ACID ' non-polymer 17 12 M PDO PDO '1,3-PROPANDIOL ' non-polymer 13 5 M PDP PDP 'PYRIDOXAL-5"-DIPHOSPHATE ' non-polymer 31 20 M PDT PDT '1,3-PROPANEDITHIOL ' non-polymer 13 5 M PDU PDU '5(1-PROPYNYL)-2"-DEOXYURIDINE-5-MONO' non-polymer 42 23 M PE2 PE2 '9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-' non-polymer 33 18 M PEA PEA '2-PHENYLETHYLAMINE ' non-polymer 21 9 M PEB PEB 'PHYCOERYTHROBILIN ' non-polymer 83 43 M PEC PEC 'S,S-PENTYLTHIOCYSTEINE ' non-polymer 30 13 M PEE PEE '2-HEXADEC-11-ENYLO ' non-polymer 125 49 M PEG PEG 'DI(HYDROXYETHYL)ETHER ' non-polymer 17 7 M PEO PEO 'HYDROGEN PEROXIDE ' non-polymer 4 2 M PEP PEP '2-PHOSPHOPYRUVIC ACID ' non-polymer 17 10 M PET PET '1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTA' non-polymer 47 25 M PFB PFB '2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL ' non-polymer 16 13 M PFG PFG '10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLU' non-polymer 106 62 M PFM PFM '1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOS' non-polymer 44 25 M PFZ PFZ '1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DI' non-polymer 44 22 M PG4 PG4 'TETRAETHYLENE GLYCOL ' non-polymer 31 13 M PG5 PG5 '1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ET' non-polymer 30 12 M PG6 PG6 '1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METH' non-polymer 44 18 M PGC PGC 'O-PHOSPHOGLYCOLOHYDROXAMATE ' non-polymer 16 10 M PGD PGD '2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,' non-polymer 71 47 M PGE PGE 'TRIETHYLENE GLYCOL ' non-polymer 24 10 M PGL PGL 'AMINOMETHYLENEPHOSPHINIC ACID ' non-polymer 11 5 M PGO PGO '1,2-PROPANEDIOL ' non-polymer 13 5 M PGP PGP 'GUANOSINE-3",5"-DIPHOSPHATE ' non-polymer 43 28 M PGS PGS 'GUANOSINE-5"-MONOPHOSPHAT ' non-polymer 42 27 M PGU PGU '4-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 44 25 M PGY PGY 'PHENYLGLYCINE ' non-polymer 20 11 M PH1 PH1 '1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADE' non-polymer 133 45 M PH2 PH2 '2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-' non-polymer 23 14 M PHA PHA 'PHENYLALANINAL ' non-polymer 22 11 M PHC PHC 'N-METHYL-N-(METHYLBENZYL)FORMAMIDE ' non-polymer 25 12 M PHD PHD 'ASPARTYL PHOSPHATE ' non-polymer 21 13 M PHG PHG 'PHENYLMERCURY ' non-polymer 12 7 M PHI PHI 'IODO-PHENYLALANINE ' non-polymer 23 13 M PHL PHL 'L-PHENYLALANINOL ' non-polymer 24 11 M PHM PHM 'PHENYLALANYLMETHANE ' non-polymer 25 12 M PHN PHN '1,10-PHENANTHROLINE ' non-polymer 22 14 M PHP PHP '(2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMI' non-polymer 106 55 M PHT PHT 'PHTHALIC ACID ' non-polymer 18 12 M PHY PHY '1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHO' non-polymer 31 16 M PI PI 'HYDROGENPHOSPHATE ION ' non-polymer 6 5 M PI1 PI1 '1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-' non-polymer 102 49 M PI2 PI2 '2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAM' non-polymer 68 32 M PI3 PI3 '11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO' non-polymer 70 31 M PI4 PI4 '1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-' non-polymer 82 39 M PI5 PI5 'N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6' non-polymer 102 49 M PI6 PI6 '[1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-' non-polymer 91 43 M PI7 PI7 'N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6' non-polymer 101 48 M PID PID 'PERIDININ ' non-polymer 96 46 M PIG PIG '2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHA' non-polymer 24 10 M PIM PIM '4-PHENYL-1H-IMIDAZOLE ' non-polymer 19 11 M PIN PIN 'PIPERAZINE-N,N"-BIS(2-ETHANESULFONIC' non-polymer 36 18 M PIP PIP 'PIPERIDINE ' non-polymer 17 6 M PIR PIR '2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-P' non-polymer 32 16 M PIV PIV 'PIVALIC ACID ' non-polymer 17 7 M PKF PKF 'CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-' non-polymer 104 52 M PL1 PL1 'COBALT (III)-DEGLYCOPEPLEOMYCIN ' non-polymer 148 80 M PLA PLA '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 44 25 M PLC PLC 'DIUNDECYL PHOSPHATIDYL CHOLINE ' non-polymer 107 42 M PLE PLE 'LEUCINE PHOSPHINIC ACID ' non-polymer 23 9 M PLG PLG 'N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOS' non-polymer 35 20 M PLH PLH 'METHYLAMINO-PHENYLALANYL-LEUCYL-HYDR' non-polymer 52 25 M PLS PLS '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 39 22 M PLT PLT '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer 50 30 M PLU PLU 'LEUCINE PHOSPHONIC ACID ' non-polymer 24 10 M PLY PLY 'PALMITOYL ' non-polymer 48 17 M PMA PMA 'PYROMELLITIC ACID ' non-polymer 24 18 M PMB PMB 'PARA-MERCURY-BENZENESULFONIC ACID ' non-polymer 16 11 M PME PME 'N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1' non-polymer 39 21 M PMS PMS 'BENZYLSULFINIC ACID ' non-polymer 18 10 M PMY PMY 'AGLYCON OF PEPLOMYCIN ' non-polymer 144 77 M PNA PNA '4"-NITROPHENYL-ALPHA-D-MANNOPYRANOSI' non-polymer 36 21 M PNB PNB '4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYC' non-polymer 41 24 M PNC PNC 'PARA-NITROBENZYL GLUTARYL GLYCINIC A' non-polymer 40 23 M PNG PNG '4"-NITROPHENYL-ALPHA-D-GLUCOPYRANOSI' non-polymer 36 21 M PNL PNL 'PROPANAL ' non-polymer 10 4 M PNO PNO 'P-METHYL AMINOPHOSPHINIC ACID ' non-polymer 11 5 M PNP PNP 'METHYL-PHOSPHONIC ACID MONO-(4-NITRO' non-polymer 22 14 M PNQ PNQ 'P-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer 36 25 M PNT PNT '1,3-BIS(4-AMIDINOPHENOXY)PENTANE ' non-polymer 49 25 M POB POB '2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHI' non-polymer 32 17 M POC POC 'PHOSPHOCHOLINE ' non-polymer 26 11 M POL POL 'N-PROPANOL ' non-polymer 12 4 M POM POM 'CIS-5-METHYL-4-OXOPROLINE ' non-polymer 19 10 M POR POR 'PORPHYRIN FE(III) ' non-polymer 37 25 M POS POS '1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]' non-polymer 70 38 M PP1 PP1 '1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,' non-polymer 40 21 M PP4 PP4 '(2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-' non-polymer 70 38 M PP5 PP5 '(2S)-[1-((N-(NAPHTHALENEACETYL))-L-V' non-polymer 70 38 M PP6 PP6 'METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)' non-polymer 71 39 M PP7 PP7 'CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-MET' non-polymer 91 44 M PP8 PP8 '2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VA' non-polymer 90 43 M PP9 PP9 'PROTOPORPHYRIN IX ' non-polymer 76 42 M PPB PPB '1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-P' non-polymer 59 32 M PPC PPC '5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) ' non-polymer 37 22 M PPD PPD '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer 41 24 M PPE PPE '4-[(1,3-DICARBOXY-PROPYLAMINO)-METHY' non-polymer 45 25 M PPG PPG '4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-M' non-polymer 48 26 M PPH PPH 'PHENYLALANINE PHOSPHINIC ACID ' non-polymer 24 12 M PPI PPI 'PROPANOIC ACID ' non-polymer 11 5 M PPL PPL 'PIPERIDINE-2-CARBOXYLIC ACID TERT-BU' non-polymer 33 13 M PPM PPM 'PHOSPHONOMETHYL GROUP ' non-polymer 9 5 M PPN PPN 'PARA-NITROPHENYLALANINE ' non-polymer 25 15 M PPO PPO '3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL ' non-polymer 14 10 M PPP PPP '3-PHENYL-1,2-PROPANDIOL ' non-polymer 23 11 M PPS PPS '3"-PHOSPHATE-ADENOSINE-5"-PHOSPHATE ' non-polymer 46 31 M PPT PPT '3-(P-TOLYL)PROPIONIC ACID ' non-polymer 24 12 M PPX PPX '[PHENYLALANINYL-PROLINYL]-[2-(PYRIDI' non-polymer 55 28 M PPY PPY '3-PHENYLPYRUVIC ACID ' non-polymer 20 12 M PQN PQN 'PHYLLOQUINONE ' non-polymer 79 33 M PQQ PQQ 'PYRROLOQUINOLINE QUINONE ' non-polymer 30 24 M PR3 PR3 'S,S-PROPYLTHIOCYSTEINE ' non-polymer 23 10 M PRA PRA '3-PHENYLPROPYLAMINE ' non-polymer 24 10 M PRB PRB '13-ACETYLPHORBOL ' non-polymer 59 29 M PRE PRE 'PREPHENIC ACID ' non-polymer 26 16 M PRH PRH '6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOS' non-polymer 34 19 M PRL PRL 'PROFLAVIN ' non-polymer 27 16 M PRN PRN '2"-DEOXYRIBO-5"-MONOPHOSPHAT ' non-polymer 34 21 M PRP PRP 'ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC A' non-polymer 35 22 M PRR PRR '3-(METHYL-PYRIDINIUM)ALANINE ' non-polymer 26 13 M PRS PRS 'THIOPROLINE ' non-polymer 15 8 M PSA PSA '3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ' non-polymer 30 15 M PSE PSE 'O-PHOSPHOETHANOLAMINE ' non-polymer 20 10 M PSF PSF '1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERI' non-polymer 64 30 M PSI PSI '2-(2-{5-[2-(2-AMINO-PROPIONYLAMINO)-' non-polymer 88 41 M PSO PSO '4"-HYDROXYMETHYL-4,5",8-TRIMETHYLPSO' non-polymer 33 19 M PSS PSS 'ETHYLAMINOBENZYLMETHYLCARBONYL GROUP' non-polymer 27 13 M PST PST 'THYMIDINE-5"-THIOPHOSPHATE ' non-polymer 36 21 M PT2 PT2 '1,10-PHENANTHROLINE-PLATINUM(II)ETHY' non-polymer 33 19 M PTA PTA '[(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PH' non-polymer 29 13 M PTE PTE 'TUNGSTOPTERIN COFACTOR ' non-polymer 81 52 M PTH PTH 'CE1-METHYLENE-HYDROXY-PHOSPHOTYROSIN' non-polymer 33 19 M PTN PTN 'PLATINUM TRIAMINE ION ' non-polymer 13 4 M PTO PTO 'PSEUDOTROPINE ' non-polymer 25 10 M PTP PTP 'THYMIDINE-3",5"-DIPHOSPHATE ' non-polymer 41 25 M PTS PTS '(2,3-B)THIOPYRAN-2-SULFON ' non-polymer 29 17 M PTT PTT 'TUNGSTOPTERIN ' non-polymer 75 52 M # ------------------------------------------------------ # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_NHR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NHR N1 N . 0.000 NHR C2 C . 0.000 NHR NA2 N . 0.000 NHR N3 N . 0.000 NHR C4 C . 0.000 NHR O4 O . 0.000 NHR C4A C . 0.000 NHR C8A C . 0.000 NHR C8 C . 0.000 NHR C7 C . 0.000 NHR C9 C . 0.000 NHR C10 C . 0.000 NHR CA1 C . 0.000 NHR OA1 O . 0.000 NHR C6 C . 0.000 NHR C5 C . 0.000 NHR C16 C . 0.000 NHR C11 C . 0.000 NHR C17 C . 0.000 NHR O17 O . 0.000 NHR C12 C . 0.000 NHR C13 C . 0.000 NHR C14 C . 0.000 NHR C15 C . 0.000 NHR N N . 0.000 NHR CA C . 0.000 NHR C C . 0.000 NHR O O . 0.000 NHR CB C . 0.000 NHR CG C . 0.000 NHR CD C . 0.000 NHR OE1 O . 0.000 NHR OE2 O . 0.000 NHR OT O . 0.000 NHR OA2 O . 0.000 NHR HNA1 H . 0.000 NHR HNA2 H . 0.000 NHR OH4 H . 0.000 NHR H5 H . 0.000 NHR H8 H . 0.000 NHR H7 H . 0.000 NHR H91 H . 0.000 NHR H92 H . 0.000 NHR H101 H . 0.000 NHR HOA1 H . 0.000 NHR H151 H . 0.000 NHR H161 H . 0.000 NHR H131 H . 0.000 NHR H121 H . 0.000 NHR HN H . 0.000 NHR HOT H . 0.000 NHR HA H . 0.000 NHR HB1 H . 0.000 NHR HB2 H . 0.000 NHR HG1 H . 0.000 NHR HG2 H . 0.000 NHR HOE1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NHR N1 C2 double NHR N1 C8A single NHR C2 NA2 single NHR C2 N3 single NHR NA2 HNA1 single NHR NA2 HNA2 single NHR N3 C4 double NHR C4 O4 single NHR C4 C4A single NHR O4 OH4 single NHR C4A C8A double NHR C4A C5 single NHR C8A C8 single NHR C8 C7 double NHR C8 H8 single NHR C7 C6 single NHR C7 H7 single NHR C9 C10 single NHR C9 C6 single NHR C9 H91 single NHR C9 H92 single NHR C10 CA1 single NHR C10 C14 single NHR C10 H101 single NHR CA1 OA1 double NHR CA1 OA2 single NHR C6 C5 double NHR C5 H5 single NHR C16 C11 double NHR C16 C15 single NHR C16 H161 single NHR C11 C17 single NHR C11 C12 single NHR C17 O17 double NHR C17 N single NHR C12 C13 double NHR C12 H121 single NHR C13 C14 single NHR C13 H131 single NHR C14 C15 double NHR C15 H151 single NHR N CA single NHR N HN single NHR CA C single NHR CA CB single NHR CA HA single NHR C O double NHR C OT single NHR CB CG single NHR CB HB1 single NHR CB HB2 single NHR CG CD single NHR CG HG1 single NHR CG HG2 single NHR CD OE1 double NHR CD OE2 single NHR OE2 HOE1 single NHR OT HOT single NHR OA2 HOA1 single # data_comp_NHS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NHS N1 N . 0.000 NHS C2 C . 0.000 NHS NA2 N . 0.000 NHS N3 N . 0.000 NHS C4 C . 0.000 NHS O4 O . 0.000 NHS C4A C . 0.000 NHS C5 C . 0.000 NHS C6 C . 0.000 NHS C7 C . 0.000 NHS C8 C . 0.000 NHS C8A C . 0.000 NHS C9 C . 0.000 NHS C10 C . 0.000 NHS C11 C . 0.000 NHS C12 C . 0.000 NHS C13 C . 0.000 NHS C14 C . 0.000 NHS C15 C . 0.000 NHS C16 C . 0.000 NHS C C . 0.000 NHS O O . 0.000 NHS N N . 0.000 NHS CA C . 0.000 NHS CB C . 0.000 NHS CG C . 0.000 NHS CD C . 0.000 NHS OE1 O . 0.000 NHS OE2 O . 0.000 NHS CT C . 0.000 NHS O1 O . 0.000 NHS O2 O . 0.000 NHS CA1 C . 0.000 NHS OA1 O . 0.000 NHS OA2 O . 0.000 NHS HN21 H . 0.000 NHS HN22 H . 0.000 NHS HN3 H . 0.000 NHS H5 H . 0.000 NHS H7 H . 0.000 NHS H8 H . 0.000 NHS H91 H . 0.000 NHS H92 H . 0.000 NHS H10 H . 0.000 NHS H12 H . 0.000 NHS H13 H . 0.000 NHS H15 H . 0.000 NHS H16 H . 0.000 NHS HN H . 0.000 NHS HA H . 0.000 NHS HB1 H . 0.000 NHS HB2 H . 0.000 NHS HG1 H . 0.000 NHS HG2 H . 0.000 NHS HOE2 H . 0.000 NHS HO2 H . 0.000 NHS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NHS N1 C2 double NHS N1 C8A single NHS C2 NA2 single NHS C2 N3 single NHS NA2 HN21 single NHS NA2 HN22 single NHS N3 C4 single NHS N3 HN3 single NHS C4 O4 double NHS C4 C4A single NHS C4A C5 double NHS C4A C8A single NHS C5 C6 single NHS C5 H5 single NHS C6 C7 double NHS C6 C9 single NHS C7 C8 single NHS C7 H7 single NHS C8 C8A double NHS C8 H8 single NHS C9 C10 single NHS C9 H91 single NHS C9 H92 single NHS C10 C14 single NHS C10 CA1 single NHS C10 H10 single NHS C11 C12 double NHS C11 C16 single NHS C11 C single NHS C12 C13 single NHS C12 H12 single NHS C13 C14 double NHS C13 H13 single NHS C14 C15 single NHS C15 C16 double NHS C15 H15 single NHS C16 H16 single NHS C O double NHS C N single NHS N CA single NHS N HN single NHS CA CB single NHS CA CT single NHS CA HA single NHS CB CG single NHS CB HB1 single NHS CB HB2 single NHS CG CD single NHS CG HG1 single NHS CG HG2 single NHS CD OE1 double NHS CD OE2 single NHS OE2 HOE2 single NHS CT O1 double NHS CT O2 single NHS O2 HO2 single NHS CA1 OA1 single NHS CA1 OA2 double NHS OA1 HXT single # data_comp_NI1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NI1 NI NI . 2.000 NI1 O1 O . 0.000 NI1 HO11 H . 0.000 NI1 HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NI1 NI O1 single NI1 O1 HO11 single NI1 O1 HO12 single # data_comp_NI2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NI2 NI NI . 2.000 NI2 O1 O . 0.000 NI2 O2 O . 0.000 NI2 HO11 H . 0.000 NI2 HO12 H . 0.000 NI2 HO13 H . 0.000 NI2 HO14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NI2 NI O1 single NI2 NI O2 single NI2 O1 HO11 single NI2 O1 HO12 single NI2 O2 HO13 single NI2 O2 HO14 single # data_comp_NIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NIC C1 C . 0.000 NIC O1 O . 0.000 NIC O2 O . 0.000 NIC C2 C . 0.000 NIC C3 C . 0.000 NIC O7 O . 0.000 NIC C4 C . 0.000 NIC C5 C . 0.000 NIC O3 O . 0.000 NIC O4 O . 0.000 NIC N6 N . 0.000 NIC O5 O . 0.000 NIC O6 O . 0.000 NIC H2 H . 0.000 NIC H3 H . 0.000 NIC H41 H . 0.000 NIC H42 H . 0.000 NIC HO2 H . 0.000 NIC HO4 H . 0.000 NIC HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NIC C1 O1 double NIC C1 O2 single NIC C1 C2 single NIC O2 HO2 single NIC C2 C3 single NIC C2 O7 single NIC C2 H2 single NIC C3 N6 single NIC C3 C4 single NIC C3 H3 single NIC O7 HO7 single NIC C4 C5 single NIC C4 H41 single NIC C4 H42 single NIC C5 O3 double NIC C5 O4 single NIC O4 HO4 single NIC N6 O5 double NIC N6 O6 double # data_comp_NIO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NIO N N . 0.000 NIO C1 C . 0.000 NIO C2 C . 0.000 NIO C3 C . 0.000 NIO C4 C . 0.000 NIO C5 C . 0.000 NIO C6 C . 0.000 NIO O1 O . 0.000 NIO O2 O . 0.000 NIO H1 H . 0.000 NIO H3 H . 0.000 NIO H4 H . 0.000 NIO H5 H . 0.000 NIO HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NIO N C1 double NIO N C5 single NIO C1 C2 single NIO C1 H1 single NIO C2 C3 double NIO C2 C6 single NIO C3 C4 single NIO C3 H3 single NIO C4 C5 double NIO C4 H4 single NIO C5 H5 single NIO C6 O1 double NIO C6 O2 single NIO O2 HO2 single # data_comp_NIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NIP C1 C . 0.000 NIP C2 C . 0.000 NIP C3 C . 0.000 NIP N3 N . 0.000 NIP O3A O . 0.000 NIP O3B O . 0.000 NIP C4 C . 0.000 NIP O4 O . 0.000 NIP C5 C . 0.000 NIP I5 I . 0.000 NIP C6 C . 0.000 NIP C7 C . 0.000 NIP C8 C . 0.000 NIP O8 O . 0.000 NIP N9 N . 0.000 NIP C10 C . 0.000 NIP C11 C . 0.000 NIP C12 C . 0.000 NIP C13 C . 0.000 NIP C14 C . 0.000 NIP C15 C . 0.000 NIP O15 O . 0.000 NIP O16 O . -1.000 NIP H2 H . 0.000 NIP HO4 H . 0.000 NIP H6 H . 0.000 NIP H71 H . 0.000 NIP H72 H . 0.000 NIP HN9 H . 0.000 NIP H101 H . 0.000 NIP H102 H . 0.000 NIP H111 H . 0.000 NIP H112 H . 0.000 NIP H121 H . 0.000 NIP H122 H . 0.000 NIP H131 H . 0.000 NIP H132 H . 0.000 NIP H141 H . 0.000 NIP H142 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NIP C1 C2 double NIP C1 C6 single NIP C1 C7 single NIP C2 C3 single NIP C2 H2 single NIP C3 N3 single NIP C3 C4 double NIP N3 O3A double NIP N3 O3B double NIP C4 O4 single NIP C4 C5 single NIP O4 HO4 single NIP C5 I5 single NIP C5 C6 double NIP C6 H6 single NIP C7 C8 single NIP C7 H71 single NIP C7 H72 single NIP C8 O8 double NIP C8 N9 single NIP N9 C10 single NIP N9 HN9 single NIP C10 C11 single NIP C10 H101 single NIP C10 H102 single NIP C11 C12 single NIP C11 H111 single NIP C11 H112 single NIP C12 C13 single NIP C12 H121 single NIP C12 H122 single NIP C13 C14 single NIP C13 H131 single NIP C13 H132 single NIP C14 C15 single NIP C14 H141 single NIP C14 H142 single NIP C15 O15 double NIP C15 O16 single # data_comp_NIT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NIT N1 N . 0.000 NIT C1 C . 0.000 NIT C2 C . 0.000 NIT C3 C . 0.000 NIT C4 C . 0.000 NIT N4 N . 0.000 NIT ON1 O . 0.000 NIT ON2 O . 0.000 NIT C5 C . 0.000 NIT C6 C . 0.000 NIT HN11 H . 0.000 NIT HN12 H . 0.000 NIT H2 H . 0.000 NIT H3 H . 0.000 NIT H5 H . 0.000 NIT H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NIT N1 C1 single NIT N1 HN11 single NIT N1 HN12 single NIT C1 C2 double NIT C1 C6 single NIT C2 C3 single NIT C2 H2 single NIT C3 C4 double NIT C3 H3 single NIT C4 C5 single NIT C4 N4 single NIT N4 ON1 double NIT N4 ON2 double NIT C5 C6 double NIT C5 H5 single NIT C6 H6 single # data_comp_NIU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NIU CA C . 0.000 NIU CA2 C . 0.000 NIU OA2 O . 0.000 NIU OA3 O . 0.000 NIU CA4 C . 0.000 NIU CA5 C . 0.000 NIU CA6 C . 0.000 NIU OA6 O . 0.000 NIU CB1 C . 0.000 NIU CB2 C . 0.000 NIU CB3 C . 0.000 NIU CB4 C . 0.000 NIU CB5 C . 0.000 NIU CB6 C . 0.000 NIU CG1 C . 0.000 NIU CG2 C . 0.000 NIU CG3 C . 0.000 NIU CD1 C . 0.000 NIU CD2 C . 0.000 NIU CD3 C . 0.000 NIU CD4 C . 0.000 NIU CD5 C . 0.000 NIU HO6 H . 0.000 NIU HB2 H . 0.000 NIU HB3 H . 0.000 NIU HB4 H . 0.000 NIU HB5 H . 0.000 NIU HB6 H . 0.000 NIU HG1 H . 0.000 NIU HG21 H . 0.000 NIU HG22 H . 0.000 NIU HG31 H . 0.000 NIU HG32 H . 0.000 NIU HG33 H . 0.000 NIU HD11 H . 0.000 NIU HD12 H . 0.000 NIU HD21 H . 0.000 NIU HD22 H . 0.000 NIU HD31 H . 0.000 NIU HD32 H . 0.000 NIU HD41 H . 0.000 NIU HD42 H . 0.000 NIU HD51 H . 0.000 NIU HD52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NIU CA CA2 single NIU CA CA6 double NIU CA CG1 single NIU CA2 OA2 double NIU CA2 OA3 single NIU OA3 CA4 single NIU CA4 CA5 double NIU CA4 CD1 single NIU CA5 CA6 single NIU CA5 CD5 single NIU CA6 OA6 single NIU OA6 HO6 single NIU CB1 CB2 double NIU CB1 CB6 single NIU CB1 CG1 single NIU CB2 CB3 single NIU CB2 HB2 single NIU CB3 CB4 double NIU CB3 HB3 single NIU CB4 CB5 single NIU CB4 HB4 single NIU CB5 CB6 double NIU CB5 HB5 single NIU CB6 HB6 single NIU CG1 CG2 single NIU CG1 HG1 single NIU CG2 CG3 single NIU CG2 HG21 single NIU CG2 HG22 single NIU CG3 HG31 single NIU CG3 HG32 single NIU CG3 HG33 single NIU CD1 CD2 single NIU CD1 HD11 single NIU CD1 HD12 single NIU CD2 CD3 single NIU CD2 HD21 single NIU CD2 HD22 single NIU CD3 CD4 single NIU CD3 HD31 single NIU CD3 HD32 single NIU CD4 CD5 single NIU CD4 HD41 single NIU CD4 HD42 single NIU CD5 HD51 single NIU CD5 HD52 single # data_comp_NIV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NIV C1 C . 0.000 NIV C2 C . 0.000 NIV C3 C . 0.000 NIV C4 C . 0.000 NIV N2 N . 0.000 NIV C5 C . 0.000 NIV O1 O . 0.000 NIV C6 C . 0.000 NIV C7 C . 0.000 NIV C8 C . 0.000 NIV C9 C . 0.000 NIV N3 N . 0.000 NIV C10 C . 0.000 NIV N4 N . 0.000 NIV C11 C . 0.000 NIV N1 N . 0.000 NIV C12 C . 0.000 NIV C13 C . 0.000 NIV C14 C . 0.000 NIV C15 C . 0.000 NIV H1 H . 0.000 NIV H2 H . 0.000 NIV HN2 H . 0.000 NIV H7 H . 0.000 NIV H8 H . 0.000 NIV H9 H . 0.000 NIV H121 H . 0.000 NIV H122 H . 0.000 NIV H123 H . 0.000 NIV H13 H . 0.000 NIV H141 H . 0.000 NIV H142 H . 0.000 NIV H151 H . 0.000 NIV H152 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NIV C1 C2 single NIV C1 N1 double NIV C1 H1 single NIV C2 C3 double NIV C2 H2 single NIV C3 C4 single NIV C3 C12 single NIV C4 N2 single NIV C4 C11 double NIV N2 C5 single NIV N2 HN2 single NIV C5 C6 single NIV C5 O1 double NIV C6 C7 double NIV C6 C10 single NIV C7 C8 single NIV C7 H7 single NIV C8 C9 double NIV C8 H8 single NIV C9 N3 single NIV C9 H9 single NIV N3 C10 double NIV C10 N4 single NIV N4 C11 single NIV N4 C13 single NIV C11 N1 single NIV C12 H121 single NIV C12 H122 single NIV C12 H123 single NIV C13 C14 single NIV C13 C15 single NIV C13 H13 single NIV C14 C15 single NIV C14 H141 single NIV C14 H142 single NIV C15 H151 single NIV C15 H152 single # data_comp_NLP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NLP N N . 0.000 NLP CA C . 0.000 NLP CB C . 0.000 NLP CG C . 0.000 NLP CD C . 0.000 NLP CE C . 0.000 NLP P P . 0.000 NLP O1 O . 0.000 NLP O2 O . 0.000 NLP O3 O . 0.000 NLP HN1 H . 0.000 NLP HN2 H . 0.000 NLP HA H . 0.000 NLP HB1 H . 0.000 NLP HB2 H . 0.000 NLP HG1 H . 0.000 NLP HG2 H . 0.000 NLP HD1 H . 0.000 NLP HD2 H . 0.000 NLP HE1 H . 0.000 NLP HE2 H . 0.000 NLP HE3 H . 0.000 NLP HO3 H . 0.000 NLP HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NLP N CA single NLP N HN1 single NLP N HN2 single NLP CA P single NLP CA CB single NLP CA HA single NLP CB CG single NLP CB HB1 single NLP CB HB2 single NLP CG CD single NLP CG HG1 single NLP CG HG2 single NLP CD CE single NLP CD HD1 single NLP CD HD2 single NLP CE HE1 single NLP CE HE2 single NLP CE HE3 single NLP P O1 double NLP P O2 single NLP P O3 single NLP O2 HO2 single NLP O3 HO3 single # data_comp_NMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NMA C4 C . 0.000 NMA C4A C . 0.000 NMA P P . 0.000 NMA O1P O . 0.000 NMA O2P O . 0.000 NMA O3P O . 0.000 NMA O4P O . 0.000 NMA C5A C . 0.000 NMA C5 C . 0.000 NMA N1 N . 0.000 NMA C6 C . 0.000 NMA C2 C . 0.000 NMA C2A C . 0.000 NMA C3 C . 0.000 NMA O3 O . 0.000 NMA N N . 0.000 NMA C8 C . 0.000 NMA C7 C . 0.000 NMA O7 O . 0.000 NMA O8 O . 0.000 NMA C9 C . 0.000 NMA C10 C . 0.000 NMA H2A1 H . 0.000 NMA H2A2 H . 0.000 NMA H2A3 H . 0.000 NMA H6 H . 0.000 NMA H5A1 H . 0.000 NMA H5A2 H . 0.000 NMA HOP3 H . 0.000 NMA HOP2 H . 0.000 NMA HO3 H . 0.000 NMA H4A1 H . 0.000 NMA H4A2 H . 0.000 NMA HN H . 0.000 NMA H91 H . 0.000 NMA H92 H . 0.000 NMA H93 H . 0.000 NMA H101 H . 0.000 NMA H102 H . 0.000 NMA H103 H . 0.000 NMA HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NMA C4 C4A single NMA C4 C5 double NMA C4 C3 single NMA C4A N single NMA C4A H4A1 single NMA C4A H4A2 single NMA P O1P double NMA P O2P single NMA P O3P single NMA P O4P single NMA O2P HOP2 single NMA O3P HOP3 single NMA O4P C5A single NMA C5A C5 single NMA C5A H5A1 single NMA C5A H5A2 single NMA C5 C6 single NMA N1 C6 double NMA N1 C2 single NMA C6 H6 single NMA C2 C2A single NMA C2 C3 double NMA C2A H2A1 single NMA C2A H2A2 single NMA C2A H2A3 single NMA C3 O3 single NMA O3 HO3 single NMA N C8 single NMA N HN single NMA C8 C7 single NMA C8 C9 single NMA C8 C10 single NMA C7 O7 double NMA C7 O8 single NMA O8 HO8 single NMA C9 H91 single NMA C9 H92 single NMA C9 H93 single NMA C10 H101 single NMA C10 H102 single NMA C10 H103 single # data_comp_NMB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NMB N01 N . 0.000 NMB S02 S . 0.000 NMB N03 N . 0.000 NMB C04 C . 0.000 NMB C05 C . 0.000 NMB C06 C . 0.000 NMB C07 C . 0.000 NMB C08 C . 0.000 NMB C09 C . 0.000 NMB C10 C . 0.000 NMB C11 C . 0.000 NMB C12 C . 0.000 NMB C13 C . 0.000 NMB C14 C . 0.000 NMB O15 O . 0.000 NMB O16 O . 0.000 NMB C17 C . 0.000 NMB C18 C . 0.000 NMB C19 C . 0.000 NMB C20 C . 0.000 NMB C21 C . 0.000 NMB C22 C . 0.000 NMB C23 C . 0.000 NMB C24 C . 0.000 NMB C25 C . 0.000 NMB C26 C . 0.000 NMB C27 C . 0.000 NMB C28 C . 0.000 NMB C29 C . 0.000 NMB O30 O . 0.000 NMB O31 O . 0.000 NMB C32 C . 0.000 NMB O33 O . 0.000 NMB C34 C . 0.000 NMB C35 C . 0.000 NMB C36 C . 0.000 NMB C37 C . 0.000 NMB C38 C . 0.000 NMB C39 C . 0.000 NMB O40 O . 0.000 NMB C41 C . 0.000 NMB H04 H . 0.000 NMB H05 H . 0.000 NMB H06 H . 0.000 NMB H07 H . 0.000 NMB H081 H . 0.000 NMB H082 H . 0.000 NMB H10 H . 0.000 NMB H11 H . 0.000 NMB H12 H . 0.000 NMB H13 H . 0.000 NMB H14 H . 0.000 NMB H18 H . 0.000 NMB H19 H . 0.000 NMB H20 H . 0.000 NMB H21 H . 0.000 NMB H22 H . 0.000 NMB H231 H . 0.000 NMB H232 H . 0.000 NMB H25 H . 0.000 NMB H26 H . 0.000 NMB H27 H . 0.000 NMB H28 H . 0.000 NMB H29 H . 0.000 NMB HO3 H . 0.000 NMB HO1 H . 0.000 NMB H321 H . 0.000 NMB H322 H . 0.000 NMB H35 H . 0.000 NMB H36 H . 0.000 NMB H37 H . 0.000 NMB H38 H . 0.000 NMB H39 H . 0.000 NMB H411 H . 0.000 NMB H412 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NMB N01 S02 single NMB N01 C07 single NMB N01 C08 single NMB S02 N03 single NMB S02 O15 double NMB S02 O40 double NMB N03 C04 single NMB N03 C23 single NMB C04 C05 single NMB C04 C41 single NMB C04 H04 single NMB C05 C06 single NMB C05 O30 single NMB C05 H05 single NMB C06 C07 single NMB C06 O31 single NMB C06 H06 single NMB C07 C32 single NMB C07 H07 single NMB C08 C09 single NMB C08 H081 single NMB C08 H082 single NMB C09 C10 double NMB C09 C14 single NMB C10 C11 single NMB C10 H10 single NMB C11 C12 double NMB C11 H11 single NMB C12 C13 single NMB C12 H12 single NMB C13 C14 double NMB C13 H13 single NMB C14 H14 single NMB O16 C17 single NMB O16 C41 single NMB C17 C18 double NMB C17 C22 single NMB C18 C19 single NMB C18 H18 single NMB C19 C20 double NMB C19 H19 single NMB C20 C21 single NMB C20 H20 single NMB C21 C22 double NMB C21 H21 single NMB C22 H22 single NMB C23 C24 single NMB C23 H231 single NMB C23 H232 single NMB C24 C25 double NMB C24 C29 single NMB C25 C26 single NMB C25 H25 single NMB C26 C27 double NMB C26 H26 single NMB C27 C28 single NMB C27 H27 single NMB C28 C29 double NMB C28 H28 single NMB C29 H29 single NMB O30 HO3 single NMB O31 HO1 single NMB C32 O33 single NMB C32 H321 single NMB C32 H322 single NMB O33 C34 single NMB C34 C35 double NMB C34 C39 single NMB C35 C36 single NMB C35 H35 single NMB C36 C37 double NMB C36 H36 single NMB C37 C38 single NMB C37 H37 single NMB C38 C39 double NMB C38 H38 single NMB C39 H39 single NMB C41 H411 single NMB C41 H412 single # data_comp_NMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NMC N N . 0.000 NMC CA C . 0.000 NMC C C . 0.000 NMC O O . 0.000 NMC CN C . 0.000 NMC CX1 C . 0.000 NMC CX2 C . 0.000 NMC CX3 C . 0.000 NMC OXT O . 0.000 NMC H H . 0.000 NMC HA1 H . 0.000 NMC HA2 H . 0.000 NMC HCN1 H . 0.000 NMC HCN2 H . 0.000 NMC HCX1 H . 0.000 NMC HC21 H . 0.000 NMC HC22 H . 0.000 NMC HC31 H . 0.000 NMC HC32 H . 0.000 NMC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NMC N CN single NMC N CA single NMC N H single NMC CA C single NMC CA HA1 single NMC CA HA2 single NMC C O double NMC C OXT single NMC CN CX1 single NMC CN HCN1 single NMC CN HCN2 single NMC CX1 CX2 single NMC CX1 CX3 single NMC CX1 HCX1 single NMC CX2 CX3 single NMC CX2 HC21 single NMC CX2 HC22 single NMC CX3 HC31 single NMC CX3 HC32 single NMC OXT HXT single # data_comp_NMQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NMQ BE BE . 0.000 NMQ F1 F . 0.000 NMQ F2 F . 0.000 NMQ F3 F . 0.000 NMQ PB P . 0.000 NMQ OB1 O . 0.000 NMQ OB2 O . 0.000 NMQ OB3 O . 0.000 NMQ OA3 O . 0.000 NMQ PA P . 0.000 NMQ OA1 O . 0.000 NMQ OA2 O . 0.000 NMQ OE2 O . 0.000 NMQ NA3 N . 0.000 NMQ CA2 C . 0.000 NMQ CA1 C . 0.000 NMQ C1 C . 0.000 NMQ C6 C . 0.000 NMQ C5 C . 0.000 NMQ C4 C . 0.000 NMQ C3 C . 0.000 NMQ C2 C . 0.000 NMQ N2 N . 0.000 NMQ O2A O . 0.000 NMQ O2B O . 0.000 NMQ CA3 C . 0.000 NMQ HOB2 H . 0.000 NMQ HOA2 H . 0.000 NMQ HA11 H . 0.000 NMQ HA12 H . 0.000 NMQ HA21 H . 0.000 NMQ HA22 H . 0.000 NMQ HA31 H . 0.000 NMQ HA32 H . 0.000 NMQ HA33 H . 0.000 NMQ H6 H . 0.000 NMQ H5 H . 0.000 NMQ H4 H . 0.000 NMQ H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NMQ BE F1 single NMQ BE F2 single NMQ BE F3 single NMQ BE OB3 single NMQ PB OB1 double NMQ PB OB2 single NMQ PB OB3 single NMQ PB OA3 single NMQ OB2 HOB2 single NMQ OA3 PA single NMQ PA OA1 single NMQ PA OA2 double NMQ PA OE2 single NMQ OA1 HOA2 single NMQ OE2 CA1 single NMQ NA3 CA2 single NMQ NA3 C1 single NMQ NA3 CA3 single NMQ CA2 CA1 single NMQ CA2 HA21 single NMQ CA2 HA22 single NMQ CA1 HA11 single NMQ CA1 HA12 single NMQ C1 C6 double NMQ C1 C2 single NMQ C6 C5 single NMQ C6 H6 single NMQ C5 C4 double NMQ C5 H5 single NMQ C4 C3 single NMQ C4 H4 single NMQ C3 C2 double NMQ C3 H3 single NMQ C2 N2 single NMQ N2 O2A double NMQ N2 O2B double NMQ CA3 HA31 single NMQ CA3 HA32 single NMQ CA3 HA33 single # data_comp_NMX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NMX AN1 N . 0.000 NMX AC2 C . 0.000 NMX AN3 N . 0.000 NMX AC4 C . 0.000 NMX AC5 C . 0.000 NMX AC6 C . 0.000 NMX AN6 N . 0.000 NMX AN7 N . 0.000 NMX AC8 C . 0.000 NMX AN9 N . 0.000 NMX AC1* C . 0.000 NMX AC2* C . 0.000 NMX AO2* O . 0.000 NMX AC3* C . 0.000 NMX AO3* O . 0.000 NMX AP3* P . 0.000 NMX AO7 O . 0.000 NMX AO8 O . 0.000 NMX AO9 O . 0.000 NMX AC4* C . 0.000 NMX AO4* O . 0.000 NMX AC5* C . 0.000 NMX AO5* O . 0.000 NMX AP1 P . 0.000 NMX AO1 O . 0.000 NMX AO2 O . 0.000 NMX AO3 O . 0.000 NMX AP2 P . 0.000 NMX AO4 O . 0.000 NMX AO5 O . 0.000 NMX AO6 O . 0.000 NMX PC11 C . 0.000 NMX PC12 C . 0.000 NMX PC13 C . 0.000 NMX PC14 C . 0.000 NMX PC10 C . 0.000 NMX PO10 O . 0.000 NMX PC9 C . 0.000 NMX PO9 O . 0.000 NMX PN8 N . 0.000 NMX PC7 C . 0.000 NMX PC6 C . 0.000 NMX PC5 C . 0.000 NMX PO5 O . 0.000 NMX PN4 N . 0.000 NMX PC3 C . 0.000 NMX PC2 C . 0.000 NMX IC1 C . 0.000 NMX IN1 N . 0.000 NMX IO1 O . 0.000 NMX IO2 O . 0.000 NMX AH2 H . 0.000 NMX AH61 H . 0.000 NMX AH62 H . 0.000 NMX AH8 H . 0.000 NMX AH1* H . 0.000 NMX AH2* H . 0.000 NMX AHO2 H . 0.000 NMX AH3* H . 0.000 NMX HOA8 H . 0.000 NMX HOA9 H . 0.000 NMX AH4* H . 0.000 NMX AH51 H . 0.000 NMX AH52 H . 0.000 NMX HOA2 H . 0.000 NMX HOA5 H . 0.000 NMX H121 H . 0.000 NMX H122 H . 0.000 NMX H131 H . 0.000 NMX H132 H . 0.000 NMX H133 H . 0.000 NMX H141 H . 0.000 NMX H142 H . 0.000 NMX H143 H . 0.000 NMX H10 H . 0.000 NMX HO1 H . 0.000 NMX HN8 H . 0.000 NMX H71 H . 0.000 NMX H72 H . 0.000 NMX H61 H . 0.000 NMX H62 H . 0.000 NMX HN4 H . 0.000 NMX H31 H . 0.000 NMX H32 H . 0.000 NMX H21 H . 0.000 NMX H22 H . 0.000 NMX HI11 H . 0.000 NMX HI12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NMX AN1 AC2 single NMX AN1 AC6 double NMX AC2 AN3 double NMX AC2 AH2 single NMX AN3 AC4 single NMX AC4 AC5 double NMX AC4 AN9 single NMX AC5 AC6 single NMX AC5 AN7 single NMX AC6 AN6 single NMX AN6 AH61 single NMX AN6 AH62 single NMX AN7 AC8 double NMX AC8 AN9 single NMX AC8 AH8 single NMX AN9 AC1* single NMX AC1* AC2* single NMX AC1* AO4* single NMX AC1* AH1* single NMX AC2* AC3* single NMX AC2* AO2* single NMX AC2* AH2* single NMX AO2* AHO2 single NMX AC3* AC4* single NMX AC3* AO3* single NMX AC3* AH3* single NMX AO3* AP3* single NMX AP3* AO7 double NMX AP3* AO8 single NMX AP3* AO9 single NMX AO8 HOA8 single NMX AO9 HOA9 single NMX AC4* AC5* single NMX AC4* AO4* single NMX AC4* AH4* single NMX AC5* AO5* single NMX AC5* AH51 single NMX AC5* AH52 single NMX AO5* AP1 single NMX AP1 AO1 double NMX AP1 AO2 single NMX AP1 AO3 single NMX AO2 HOA2 single NMX AO3 AP2 single NMX AP2 AO4 double NMX AP2 AO5 single NMX AP2 AO6 single NMX AO5 HOA5 single NMX AO6 PC12 single NMX PC11 PC10 single NMX PC11 PC12 single NMX PC11 PC13 single NMX PC11 PC14 single NMX PC12 H121 single NMX PC12 H122 single NMX PC13 H131 single NMX PC13 H132 single NMX PC13 H133 single NMX PC14 H141 single NMX PC14 H142 single NMX PC14 H143 single NMX PC10 PC9 single NMX PC10 PO10 single NMX PC10 H10 single NMX PO10 HO1 single NMX PC9 PO9 double NMX PC9 PN8 single NMX PN8 PC7 single NMX PN8 HN8 single NMX PC7 PC6 single NMX PC7 H71 single NMX PC7 H72 single NMX PC6 PC5 single NMX PC6 H61 single NMX PC6 H62 single NMX PC5 PN4 single NMX PC5 PO5 double NMX PN4 PC3 single NMX PN4 HN4 single NMX PC3 PC2 single NMX PC3 H31 single NMX PC3 H32 single NMX PC2 IC1 single NMX PC2 H21 single NMX PC2 H22 single NMX IC1 IN1 single NMX IC1 HI11 single NMX IC1 HI12 single NMX IN1 IO1 double NMX IN1 IO2 double # data_comp_NNO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NNO N1 N . 1.000 NNO C2 C . 0.000 NNO C3 C . 0.000 NNO C4 C . 0.000 NNO C5 C . 0.000 NNO C6 C . 0.000 NNO C7 C . 0.000 NNO O1 O . 0.000 NNO O2 O . 0.000 NNO O4 O . 0.000 NNO O3 O . -1.000 NNO H4 H . 0.000 NNO H5 H . 0.000 NNO H2 H . 0.000 NNO HO2 H . 0.000 NNO HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NNO N1 C2 single NNO N1 C6 double NNO N1 O3 single NNO C2 C3 double NNO C2 H2 single NNO C3 C4 single NNO C3 C7 single NNO C4 C5 double NNO C4 H4 single NNO C5 C6 single NNO C5 H5 single NNO C6 O4 single NNO C7 O1 double NNO C7 O2 single NNO O2 HO2 single NNO O4 HO4 single # data_comp_NO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NO N N . 0.000 NO O O . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NO N O double # data_comp_NOA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NOA C C . 0.000 NOA CA C . 0.000 NOA C1 C . 0.000 NOA C2 C . 0.000 NOA C3 C . 0.000 NOA C4 C . 0.000 NOA C4A C . 0.000 NOA C5 C . 0.000 NOA C6 C . 0.000 NOA C7 C . 0.000 NOA C8 C . 0.000 NOA C1A C . 0.000 NOA O O . 0.000 NOA OXT O . 0.000 NOA O1 O . 0.000 NOA HA1 H . 0.000 NOA HA2 H . 0.000 NOA H2 H . 0.000 NOA H3 H . 0.000 NOA H4 H . 0.000 NOA H5 H . 0.000 NOA H6 H . 0.000 NOA H7 H . 0.000 NOA H8 H . 0.000 NOA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NOA C CA single NOA C O double NOA C OXT single NOA CA O1 single NOA CA HA1 single NOA CA HA2 single NOA C1 O1 single NOA C1 C2 double NOA C1 C1A single NOA C2 C3 single NOA C2 H2 single NOA C3 C4 double NOA C3 H3 single NOA C4 C4A single NOA C4 H4 single NOA C4A C5 double NOA C4A C1A single NOA C5 C6 single NOA C5 H5 single NOA C6 C7 double NOA C6 H6 single NOA C7 C8 single NOA C7 H7 single NOA C8 C1A double NOA C8 H8 single NOA OXT HXT single # data_comp_NOD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NOD C1 C . 0.000 NOD C2 C . 0.000 NOD C3 C . 0.000 NOD C4 C . 0.000 NOD O4 O . 0.000 NOD C5 C . 0.000 NOD C6 C . 0.000 NOD O6 O . 0.000 NOD C7 C . 0.000 NOD C8 C . 0.000 NOD O8 O . 0.000 NOD C9 C . 0.000 NOD C10 C . 0.000 NOD O10 O . 0.000 NOD C11 C . 0.000 NOD C12 C . 0.000 NOD O12 O . 0.000 NOD C13 C . 0.000 NOD O13 O . 0.000 NOD C14 C . 0.000 NOD O14 O . 0.000 NOD C15 C . 0.000 NOD C16 C . 0.000 NOD C17 C . 0.000 NOD O17 O . 0.000 NOD C18 C . 0.000 NOD C19 C . 0.000 NOD O19 O . 0.000 NOD C20 C . 0.000 NOD C21 C . 0.000 NOD C1* C . 0.000 NOD C2* C . 0.000 NOD C3* C . 0.000 NOD C4* C . 0.000 NOD O4* O . 0.000 NOD C5* C . 0.000 NOD O5* O . 0.000 NOD C6* C . 0.000 NOD N3* N . 0.000 NOD O16 O . 0.000 NOD C63 C . 0.000 NOD C53 C . 0.000 NOD H1 H . 0.000 NOD H2 H . 0.000 NOD H3 H . 0.000 NOD HO8 H . 0.000 NOD H10 H . 0.000 NOD H111 H . 0.000 NOD H112 H . 0.000 NOD HO12 H . 0.000 NOD H141 H . 0.000 NOD H142 H . 0.000 NOD HO14 H . 0.000 NOD H151 H . 0.000 NOD H152 H . 0.000 NOD HO17 H . 0.000 NOD H211 H . 0.000 NOD H212 H . 0.000 NOD H213 H . 0.000 NOD H1* H . 0.000 NOD H2*1 H . 0.000 NOD H2*2 H . 0.000 NOD H3* H . 0.000 NOD H4* H . 0.000 NOD HO4* H . 0.000 NOD H5* H . 0.000 NOD H6*1 H . 0.000 NOD H6*2 H . 0.000 NOD H6*3 H . 0.000 NOD H531 H . 0.000 NOD H532 H . 0.000 NOD H631 H . 0.000 NOD H632 H . 0.000 NOD HN3* H . 0.000 NOD H16 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NOD C1 C2 double NOD C1 C20 single NOD C1 H1 single NOD C2 C3 single NOD C2 H2 single NOD C3 C4 double NOD C3 H3 single NOD C4 C5 single NOD C4 O4 single NOD O4 C21 single NOD C5 C6 single NOD C5 C20 double NOD C6 C7 single NOD C6 O6 double NOD C7 C8 double NOD C7 C18 single NOD C8 C9 single NOD C8 O8 single NOD O8 HO8 single NOD C9 C10 single NOD C9 C16 double NOD C10 C11 single NOD C10 O10 single NOD C10 H10 single NOD O10 C1* single NOD C11 C12 single NOD C11 H111 single NOD C11 H112 single NOD C12 C15 single NOD C12 O12 single NOD C12 C13 single NOD O12 HO12 single NOD C13 C14 single NOD C13 O13 double NOD C14 O14 single NOD C14 H141 single NOD C14 H142 single NOD O14 HO14 single NOD C15 C16 single NOD C15 H151 single NOD C15 H152 single NOD C16 C17 single NOD C17 C18 double NOD C17 O17 single NOD O17 HO17 single NOD C18 C19 single NOD C19 C20 single NOD C19 O19 double NOD C21 H211 single NOD C21 H212 single NOD C21 H213 single NOD C1* C2* single NOD C1* O5* single NOD C1* H1* single NOD C2* C3* single NOD C2* H2*1 single NOD C2* H2*2 single NOD C3* C4* single NOD C3* N3* single NOD C3* H3* single NOD C4* C5* single NOD C4* O4* single NOD C4* H4* single NOD O4* HO4* single NOD C5* C6* single NOD C5* O5* single NOD C5* H5* single NOD C6* H6*1 single NOD C6* H6*2 single NOD C6* H6*3 single NOD N3* HN3* single NOD N3* C53 single NOD O16 H16 single NOD O16 C63 single NOD C63 C53 single NOD C63 H631 single NOD C63 H632 single NOD C53 H531 single NOD C53 H532 single # data_comp_NOJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NOJ C1 C . 0.000 NOJ C2 C . 0.000 NOJ O2 O . 0.000 NOJ C3 C . 0.000 NOJ O3 O . 0.000 NOJ C4 C . 0.000 NOJ O4 O . 0.000 NOJ C5 C . 0.000 NOJ N5 N . 0.000 NOJ C6 C . 0.000 NOJ O6 O . 0.000 NOJ H11 H . 0.000 NOJ H12 H . 0.000 NOJ H2 H . 0.000 NOJ HO2 H . 0.000 NOJ H3 H . 0.000 NOJ HO3 H . 0.000 NOJ H4 H . 0.000 NOJ HO4 H . 0.000 NOJ H5 H . 0.000 NOJ HN5 H . 0.000 NOJ H61 H . 0.000 NOJ H62 H . 0.000 NOJ HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NOJ C1 C2 single NOJ C1 N5 single NOJ C1 H11 single NOJ C1 H12 single NOJ C2 C3 single NOJ C2 O2 single NOJ C2 H2 single NOJ O2 HO2 single NOJ C3 C4 single NOJ C3 O3 single NOJ C3 H3 single NOJ O3 HO3 single NOJ C4 C5 single NOJ C4 O4 single NOJ C4 H4 single NOJ O4 HO4 single NOJ C5 C6 single NOJ C5 N5 single NOJ C5 H5 single NOJ N5 HN5 single NOJ C6 O6 single NOJ C6 H61 single NOJ C6 H62 single NOJ O6 HO6 single # data_comp_NON # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NON C1 C . 0.000 NON C2 C . 0.000 NON C3 C . 0.000 NON C4 C . 0.000 NON C5 C . 0.000 NON C6 C . 0.000 NON C7 C . 0.000 NON C8 C . 0.000 NON C9 C . 0.000 NON O1 O . 0.000 NON O2 O . 0.000 NON CM C . 0.000 NON H21 H . 0.000 NON H22 H . 0.000 NON H31 H . 0.000 NON H32 H . 0.000 NON H41 H . 0.000 NON H42 H . 0.000 NON H51 H . 0.000 NON H52 H . 0.000 NON H61 H . 0.000 NON H62 H . 0.000 NON H71 H . 0.000 NON H72 H . 0.000 NON H81 H . 0.000 NON H82 H . 0.000 NON H91 H . 0.000 NON H92 H . 0.000 NON H93 H . 0.000 NON HM1 H . 0.000 NON HM2 H . 0.000 NON HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NON C1 C2 single NON C1 O1 double NON C1 O2 single NON C2 C3 single NON C2 H21 single NON C2 H22 single NON C3 C4 single NON C3 H31 single NON C3 H32 single NON C4 C5 single NON C4 H41 single NON C4 H42 single NON C5 C6 single NON C5 H51 single NON C5 H52 single NON C6 C7 single NON C6 H61 single NON C6 H62 single NON C7 C8 single NON C7 H71 single NON C7 H72 single NON C8 C9 single NON C8 H81 single NON C8 H82 single NON C9 H91 single NON C9 H92 single NON C9 H93 single NON O2 CM single NON CM HM1 single NON CM HM2 single NON CM HM3 single # data_comp_NOP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NOP N1 N . 1.000 NOP O1 O . -1.000 NOP C2 C . 0.000 NOP C2A C . 0.000 NOP C3 C . 0.000 NOP O3 O . 0.000 NOP C4 C . 0.000 NOP C4A C . 0.000 NOP O4A O . 0.000 NOP C5 C . 0.000 NOP C6 C . 0.000 NOP C5A C . 0.000 NOP O4P O . 0.000 NOP P P . 0.000 NOP O1P O . 0.000 NOP O2P O . 0.000 NOP O3P O . 0.000 NOP H2A1 H . 0.000 NOP H2A2 H . 0.000 NOP H2A3 H . 0.000 NOP HO3 H . 0.000 NOP H4A H . 0.000 NOP H5A1 H . 0.000 NOP H5A2 H . 0.000 NOP H6 H . 0.000 NOP HOP2 H . 0.000 NOP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NOP N1 C2 single NOP N1 C6 double NOP N1 O1 single NOP C2 C2A single NOP C2 C3 double NOP C2A H2A1 single NOP C2A H2A2 single NOP C2A H2A3 single NOP C3 O3 single NOP C3 C4 single NOP O3 HO3 single NOP C4 C4A single NOP C4 C5 double NOP C4A O4A double NOP C4A H4A single NOP C5 C6 single NOP C5 C5A single NOP C6 H6 single NOP C5A O4P single NOP C5A H5A1 single NOP C5A H5A2 single NOP O4P P single NOP P O1P double NOP P O2P single NOP P O3P single NOP O2P HOP2 single NOP O3P HOP3 single # data_comp_NOR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NOR N N . 0.000 NOR CA C . 0.000 NOR CB C . 0.000 NOR CG C . 0.000 NOR CD1 C . 0.000 NOR CD2 C . 0.000 NOR CE1 C . 0.000 NOR CE2 C . 0.000 NOR CZ C . 0.000 NOR CH C . 0.000 NOR OH O . 0.000 NOR C C . 0.000 NOR O1 O . 0.000 NOR O2 O . 0.000 NOR CM C . 0.000 NOR CM1 C . 0.000 NOR CM2 C . 0.000 NOR HN1 H . 0.000 NOR HN2 H . 0.000 NOR HA H . 0.000 NOR HB1 H . 0.000 NOR HB2 H . 0.000 NOR HG H . 0.000 NOR HD11 H . 0.000 NOR HD12 H . 0.000 NOR HD21 H . 0.000 NOR HD22 H . 0.000 NOR HE11 H . 0.000 NOR HE12 H . 0.000 NOR HE21 H . 0.000 NOR HE22 H . 0.000 NOR HZ1 H . 0.000 NOR HZ2 H . 0.000 NOR HC H . 0.000 NOR HH H . 0.000 NOR HM H . 0.000 NOR HM11 H . 0.000 NOR HM12 H . 0.000 NOR HM13 H . 0.000 NOR HM21 H . 0.000 NOR HM22 H . 0.000 NOR HM23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NOR N CA single NOR N HN1 single NOR N HN2 single NOR CA CH single NOR CA CB single NOR CA HA single NOR CB CG single NOR CB HB1 single NOR CB HB2 single NOR CG CD1 single NOR CG CD2 single NOR CG HG single NOR CD1 CE1 single NOR CD1 HD11 single NOR CD1 HD12 single NOR CD2 CE2 single NOR CD2 HD21 single NOR CD2 HD22 single NOR CE1 CZ single NOR CE1 HE11 single NOR CE1 HE12 single NOR CE2 CZ single NOR CE2 HE21 single NOR CE2 HE22 single NOR CZ HZ1 single NOR CZ HZ2 single NOR CH C single NOR CH OH single NOR CH HC single NOR OH HH single NOR C O1 double NOR C O2 single NOR O2 CM single NOR CM CM1 single NOR CM CM2 single NOR CM HM single NOR CM1 HM11 single NOR CM1 HM12 single NOR CM1 HM13 single NOR CM2 HM21 single NOR CM2 HM22 single NOR CM2 HM23 single # data_comp_NOS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NOS N9 N . 0.000 NOS C4 C . 0.000 NOS N3 N . 0.000 NOS C2 C . 0.000 NOS N1 N . 0.000 NOS C6 C . 0.000 NOS O6 O . 0.000 NOS C5 C . 0.000 NOS N7 N . 0.000 NOS C8 C . 0.000 NOS C5* C . 0.000 NOS O5* O . 0.000 NOS C4* C . 0.000 NOS O4* O . 0.000 NOS C1* C . 0.000 NOS C2* C . 0.000 NOS O2* O . 0.000 NOS C3* C . 0.000 NOS O3* O . 0.000 NOS H2 H . 0.000 NOS HO6 H . 0.000 NOS H8 H . 0.000 NOS H5*1 H . 0.000 NOS H5*2 H . 0.000 NOS HO5* H . 0.000 NOS H4* H . 0.000 NOS H1* H . 0.000 NOS H2* H . 0.000 NOS HO2* H . 0.000 NOS H3* H . 0.000 NOS HO3* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NOS N9 C4 single NOS N9 C8 single NOS N9 C1* single NOS C4 N3 single NOS C4 C5 double NOS N3 C2 double NOS C2 N1 single NOS C2 H2 single NOS N1 C6 double NOS C6 O6 single NOS C6 C5 single NOS O6 HO6 single NOS C5 N7 single NOS N7 C8 double NOS C8 H8 single NOS C5* O5* single NOS C5* C4* single NOS C5* H5*1 single NOS C5* H5*2 single NOS O5* HO5* single NOS C4* O4* single NOS C4* C3* single NOS C4* H4* single NOS O4* C1* single NOS C1* C2* single NOS C1* H1* single NOS C2* O2* single NOS C2* C3* single NOS C2* H2* single NOS O2* HO2* single NOS C3* O3* single NOS C3* H3* single NOS O3* HO3* single # data_comp_NOV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NOV C1 C . 0.000 NOV O1 O . 0.000 NOV N1 N . 0.000 NOV C12 C . 0.000 NOV O4 O . 0.000 NOV O5 O . 0.000 NOV C27 C . 0.000 NOV C28 C . 0.000 NOV C29 C . 0.000 NOV O6 O . 0.000 NOV C30 C . 0.000 NOV O7 O . 0.000 NOV C31 C . 0.000 NOV C23 C . 0.000 NOV C26 C . 0.000 NOV O8 O . 0.000 NOV C3 C . 0.000 NOV C4 C . 0.000 NOV C2 C . 0.000 NOV C5 C . 0.000 NOV C9 C . 0.000 NOV C10 C . 0.000 NOV C11 C . 0.000 NOV O10 O . 0.000 NOV C6 C . 0.000 NOV O11 O . 0.000 NOV C7 C . 0.000 NOV C8 C . 0.000 NOV O9 O . 0.000 NOV N2 N . 0.000 NOV C13 C . 0.000 NOV O2 O . 0.000 NOV C14 C . 0.000 NOV C15 C . 0.000 NOV C16 C . 0.000 NOV C17 C . 0.000 NOV O3 O . 0.000 NOV C18 C . 0.000 NOV C19 C . 0.000 NOV C20 C . 0.000 NOV C21 C . 0.000 NOV C22 C . 0.000 NOV C24 C . 0.000 NOV C25 C . 0.000 NOV H11 H . 0.000 NOV H12 H . 0.000 NOV H13 H . 0.000 NOV HN11 H . 0.000 NOV HN12 H . 0.000 NOV H27 H . 0.000 NOV H28 H . 0.000 NOV H29 H . 0.000 NOV HO6 H . 0.000 NOV H30 H . 0.000 NOV H231 H . 0.000 NOV H232 H . 0.000 NOV H233 H . 0.000 NOV H261 H . 0.000 NOV H262 H . 0.000 NOV H263 H . 0.000 NOV H21 H . 0.000 NOV H22 H . 0.000 NOV H23 H . 0.000 NOV H_11 H . 0.000 NOV H10 H . 0.000 NOV HO9 H . 0.000 NOV HN2 H . 0.000 NOV H15 H . 0.000 NOV HO3 H . 0.000 NOV H18 H . 0.000 NOV H19 H . 0.000 NOV H201 H . 0.000 NOV H202 H . 0.000 NOV H_21 H . 0.000 NOV H241 H . 0.000 NOV H242 H . 0.000 NOV H243 H . 0.000 NOV H251 H . 0.000 NOV H252 H . 0.000 NOV H253 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NOV C1 O1 single NOV C1 H11 single NOV C1 H12 single NOV C1 H13 single NOV O1 C27 single NOV N1 C12 single NOV N1 HN11 single NOV N1 HN12 single NOV C12 O4 double NOV C12 O5 single NOV O5 C28 single NOV C27 C28 single NOV C27 C31 single NOV C27 H27 single NOV C28 C29 single NOV C28 H28 single NOV C29 C30 single NOV C29 O6 single NOV C29 H29 single NOV O6 HO6 single NOV C30 O7 single NOV C30 O8 single NOV C30 H30 single NOV O7 C31 single NOV C31 C23 single NOV C31 C26 single NOV C23 H231 single NOV C23 H232 single NOV C23 H233 single NOV C26 H261 single NOV C26 H262 single NOV C26 H263 single NOV O8 C3 single NOV C3 C4 double NOV C3 C11 single NOV C4 C5 single NOV C4 C2 single NOV C2 H21 single NOV C2 H22 single NOV C2 H23 single NOV C5 C9 double NOV C5 O10 single NOV C9 C8 single NOV C9 C10 single NOV C10 C11 double NOV C10 H10 single NOV C11 H_11 single NOV O10 C6 single NOV C6 C7 single NOV C6 O11 double NOV C7 C8 double NOV C7 N2 single NOV C8 O9 single NOV O9 HO9 single NOV N2 C13 single NOV N2 HN2 single NOV C13 C14 single NOV C13 O2 double NOV C14 C15 double NOV C14 C19 single NOV C15 C16 single NOV C15 H15 single NOV C16 C17 double NOV C16 C20 single NOV C17 C18 single NOV C17 O3 single NOV O3 HO3 single NOV C18 C19 double NOV C18 H18 single NOV C19 H19 single NOV C20 C21 single NOV C20 H201 single NOV C20 H202 single NOV C21 C22 double NOV C21 H_21 single NOV C22 C24 single NOV C22 C25 single NOV C24 H241 single NOV C24 H242 single NOV C24 H243 single NOV C25 H251 single NOV C25 H252 single NOV C25 H253 single # data_comp_NOX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NOX N1 N . 1.000 NOX C2 C . 0.000 NOX C3 C . 0.000 NOX C4 C . 0.000 NOX C5 C . 0.000 NOX C6 C . 0.000 NOX O7 O . -1.000 NOX C8 C . 0.000 NOX C9 C . 0.000 NOX C10 C . 0.000 NOX C11 C . 0.000 NOX C12 C . 0.000 NOX C13 C . 0.000 NOX C14 C . 0.000 NOX C15 C . 0.000 NOX N16 N . 0.000 NOX C17 C . 0.000 NOX O18 O . 0.000 NOX C19 C . 0.000 NOX C20 C . 0.000 NOX C21 C . 0.000 NOX C22 C . 0.000 NOX O23 O . 0.000 NOX O24 O . 0.000 NOX H21 H . 0.000 NOX H22 H . 0.000 NOX H31 H . 0.000 NOX H32 H . 0.000 NOX H41 H . 0.000 NOX H42 H . 0.000 NOX H51 H . 0.000 NOX H52 H . 0.000 NOX H61 H . 0.000 NOX H62 H . 0.000 NOX H81 H . 0.000 NOX H82 H . 0.000 NOX H91 H . 0.000 NOX H92 H . 0.000 NOX H11 H . 0.000 NOX H12 H . 0.000 NOX H14 H . 0.000 NOX H15 H . 0.000 NOX HN6 H . 0.000 NOX H191 H . 0.000 NOX H192 H . 0.000 NOX H201 H . 0.000 NOX H202 H . 0.000 NOX H211 H . 0.000 NOX H212 H . 0.000 NOX HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NOX N1 C2 single NOX N1 C6 single NOX N1 O7 single NOX N1 C8 single NOX C2 C3 single NOX C2 H21 single NOX C2 H22 single NOX C3 C4 single NOX C3 H31 single NOX C3 H32 single NOX C4 C5 single NOX C4 H41 single NOX C4 H42 single NOX C5 C6 single NOX C5 H51 single NOX C5 H52 single NOX C6 H61 single NOX C6 H62 single NOX C8 C9 single NOX C8 H81 single NOX C8 H82 single NOX C9 C10 single NOX C9 H91 single NOX C9 H92 single NOX C10 C11 double NOX C10 C15 single NOX C11 C12 single NOX C11 H11 single NOX C12 C13 double NOX C12 H12 single NOX C13 C14 single NOX C13 N16 single NOX C14 C15 double NOX C14 H14 single NOX C15 H15 single NOX N16 C17 single NOX N16 HN6 single NOX C17 O18 double NOX C17 C19 single NOX C19 C20 single NOX C19 H191 single NOX C19 H192 single NOX C20 C21 single NOX C20 H201 single NOX C20 H202 single NOX C21 C22 single NOX C21 H211 single NOX C21 H212 single NOX C22 O23 single NOX C22 O24 double NOX O23 HO3 single # data_comp_NP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NP 'C1'' C . 0.000 NP 'C2'' C . 0.000 NP 'C3'' C . 0.000 NP 'C4'' C . 0.000 NP 'O4'' O . 0.000 NP 'C5'' C . 0.000 NP 'N5'' N . 0.000 NP ON1 O . 0.000 NP ON2 O . 0.000 NP 'C6'' C . 0.000 NP C1 C . 0.000 NP C2 C . 0.000 NP O2 O . 0.000 NP N3 N . 0.000 NP C4 C . 0.000 NP C5 C . 0.000 NP C6 C . 0.000 NP C7 C . 0.000 NP C8 C . 0.000 NP C9 C . 0.000 NP O3 O . 0.000 NP O4 O . 0.000 NP 'H2'' H . 0.000 NP 'H3'' H . 0.000 NP 'HO4'' H . 0.000 NP 'H6'' H . 0.000 NP H11 H . 0.000 NP H12 H . 0.000 NP HN3 H . 0.000 NP H41 H . 0.000 NP H42 H . 0.000 NP H51 H . 0.000 NP H52 H . 0.000 NP H61 H . 0.000 NP H62 H . 0.000 NP H71 H . 0.000 NP H72 H . 0.000 NP H81 H . 0.000 NP H82 H . 0.000 NP HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NP 'C1'' 'C2'' double NP 'C1'' 'C6'' single NP 'C1'' C1 single NP 'C2'' 'C3'' single NP 'C2'' 'H2'' single NP 'C3'' 'C4'' double NP 'C3'' 'H3'' single NP 'C4'' 'C5'' single NP 'C4'' 'O4'' single NP 'O4'' 'HO4'' single NP 'C5'' 'C6'' double NP 'C5'' 'N5'' single NP 'N5'' ON1 double NP 'N5'' ON2 double NP 'C6'' 'H6'' single NP C1 C2 single NP C1 H11 single NP C1 H12 single NP C2 N3 single NP C2 O2 double NP N3 C4 single NP N3 HN3 single NP C4 C5 single NP C4 H41 single NP C4 H42 single NP C5 C6 single NP C5 H51 single NP C5 H52 single NP C6 C7 single NP C6 H61 single NP C6 H62 single NP C7 C8 single NP C7 H71 single NP C7 H72 single NP C8 C9 single NP C8 H81 single NP C8 H82 single NP C9 O3 double NP C9 O4 single NP O4 HO4 single # data_comp_NP3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NP3 P P . 0.000 NP3 O1P O . 0.000 NP3 O2P O . 0.000 NP3 O3P O . 0.000 NP3 O5* O . 0.000 NP3 C5* C . 0.000 NP3 C4* C . 0.000 NP3 O4* O . 0.000 NP3 C1* C . 0.000 NP3 N1 N . 0.000 NP3 C5 C . 0.000 NP3 C2 C . 0.000 NP3 C3 C . 0.000 NP3 C4 C . 0.000 NP3 N3 N . 0.000 NP3 ON1 O . 0.000 NP3 ON2 O . 0.000 NP3 C2* C . 0.000 NP3 C3* C . 0.000 NP3 O3* O . 0.000 NP3 HOP2 H . 0.000 NP3 HOP3 H . 0.000 NP3 H5*1 H . 0.000 NP3 H5*2 H . 0.000 NP3 H4* H . 0.000 NP3 H1* H . 0.000 NP3 H5 H . 0.000 NP3 H2 H . 0.000 NP3 H4 H . 0.000 NP3 H2*1 H . 0.000 NP3 H2*2 H . 0.000 NP3 H3* H . 0.000 NP3 H3T H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NP3 P O1P double NP3 P O2P single NP3 P O3P single NP3 P O5* single NP3 O2P HOP2 single NP3 O3P HOP3 single NP3 O5* C5* single NP3 C5* H5*1 single NP3 C5* H5*2 single NP3 C5* C4* single NP3 C4* H4* single NP3 C4* O4* single NP3 C4* C3* single NP3 O4* C1* single NP3 C1* H1* single NP3 C1* N1 single NP3 C1* C2* single NP3 N1 C5 single NP3 N1 C2 single NP3 C5 H5 single NP3 C5 C4 double NP3 C2 H2 single NP3 C2 C3 double NP3 C3 C4 single NP3 C3 N3 single NP3 C4 H4 single NP3 N3 ON1 double NP3 N3 ON2 double NP3 C2* H2*1 single NP3 C2* H2*2 single NP3 C2* C3* single NP3 C3* H3* single NP3 C3* O3* single NP3 O3* H3T single # data_comp_NPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPA C1 C . 0.000 NPA C2 C . 0.000 NPA C3 C . 0.000 NPA C4 C . 0.000 NPA C5 C . 0.000 NPA C6 C . 0.000 NPA C7 C . 0.000 NPA C8 C . 0.000 NPA N1 N . 0.000 NPA O1 O . 0.000 NPA O2 O . 0.000 NPA O3 O . 0.000 NPA O4 O . 0.000 NPA O5 O . 0.000 NPA H2 H . 0.000 NPA H5 H . 0.000 NPA H6 H . 0.000 NPA H71 H . 0.000 NPA H72 H . 0.000 NPA HO3 H . 0.000 NPA HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPA C1 C2 double NPA C1 C6 single NPA C1 C7 single NPA C2 C3 single NPA C2 H2 single NPA C3 C4 double NPA C3 N1 single NPA C4 C5 single NPA C4 O3 single NPA C5 C6 double NPA C5 H5 single NPA C6 H6 single NPA C7 C8 single NPA C7 H71 single NPA C7 H72 single NPA C8 O4 double NPA C8 O5 single NPA N1 O1 double NPA N1 O2 double NPA O3 HO3 single NPA O5 HO5 single # data_comp_NPC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPC C1 C . 0.000 NPC C2 C . 0.000 NPC C3 C . 0.000 NPC N3 N . 0.000 NPC O3A O . 0.000 NPC O3B O . 0.000 NPC C4 C . 0.000 NPC O4 O . 0.000 NPC C5 C . 0.000 NPC C6 C . 0.000 NPC C7 C . 0.000 NPC C8 C . 0.000 NPC O8 O . 0.000 NPC N9 N . 0.000 NPC C10 C . 0.000 NPC C11 C . 0.000 NPC C12 C . 0.000 NPC C13 C . 0.000 NPC C14 C . 0.000 NPC C15 C . 0.000 NPC O15 O . 0.000 NPC O16 O . -1.000 NPC H2 H . 0.000 NPC HO4 H . 0.000 NPC H5 H . 0.000 NPC H6 H . 0.000 NPC H71 H . 0.000 NPC H72 H . 0.000 NPC HN9 H . 0.000 NPC H101 H . 0.000 NPC H102 H . 0.000 NPC H111 H . 0.000 NPC H112 H . 0.000 NPC H121 H . 0.000 NPC H122 H . 0.000 NPC H131 H . 0.000 NPC H132 H . 0.000 NPC H141 H . 0.000 NPC H142 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPC C1 C2 double NPC C1 C6 single NPC C1 C7 single NPC C2 C3 single NPC C2 H2 single NPC C3 N3 single NPC C3 C4 double NPC N3 O3A double NPC N3 O3B double NPC C4 O4 single NPC C4 C5 single NPC O4 HO4 single NPC C5 C6 double NPC C5 H5 single NPC C6 H6 single NPC C7 C8 single NPC C7 H71 single NPC C7 H72 single NPC C8 O8 double NPC C8 N9 single NPC N9 C10 single NPC N9 HN9 single NPC C10 C11 single NPC C10 H101 single NPC C10 H102 single NPC C11 C12 single NPC C11 H111 single NPC C11 H112 single NPC C12 C13 single NPC C12 H121 single NPC C12 H122 single NPC C13 C14 single NPC C13 H131 single NPC C13 H132 single NPC C14 C15 single NPC C14 H141 single NPC C14 H142 single NPC C15 O15 double NPC C15 O16 single # data_comp_NPE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPE C1 C . 0.000 NPE N1 N . 0.000 NPE O1N O . 0.000 NPE O2N O . 0.000 NPE C2 C . 0.000 NPE C3 C . 0.000 NPE C4 C . 0.000 NPE C5 C . 0.000 NPE C6 C . 0.000 NPE O3P O . 0.000 NPE P P . 0.000 NPE O1P O . 0.000 NPE O2P O . -1.000 NPE C7 C . 0.000 NPE C8 C . 0.000 NPE C9 C . 0.000 NPE C10 C . 0.000 NPE C11 C . 0.000 NPE O1 O . 0.000 NPE O2 O . 0.000 NPE H2 H . 0.000 NPE H3 H . 0.000 NPE H5 H . 0.000 NPE H6 H . 0.000 NPE H71 H . 0.000 NPE H72 H . 0.000 NPE H81 H . 0.000 NPE H82 H . 0.000 NPE H91 H . 0.000 NPE H92 H . 0.000 NPE H101 H . 0.000 NPE H102 H . 0.000 NPE HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPE C1 C2 double NPE C1 C6 single NPE C1 N1 single NPE N1 O1N double NPE N1 O2N double NPE C2 C3 single NPE C2 H2 single NPE C3 C4 double NPE C3 H3 single NPE C4 C5 single NPE C4 O3P single NPE C5 C6 double NPE C5 H5 single NPE C6 H6 single NPE O3P P single NPE P O1P double NPE P O2P single NPE P C7 single NPE C7 C8 single NPE C7 H71 single NPE C7 H72 single NPE C8 C9 single NPE C8 H81 single NPE C8 H82 single NPE C9 C10 single NPE C9 H91 single NPE C9 H92 single NPE C10 C11 single NPE C10 H101 single NPE C10 H102 single NPE C11 O1 double NPE C11 O2 single NPE O2 HO2 single # data_comp_NPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPH N N . 0.000 NPH CA C . 0.000 NPH CB C . 0.000 NPH SG S . 0.000 NPH CD C . 0.000 NPH CE C . 0.000 NPH OZ O . 0.000 NPH NZ N . 0.000 NPH C6 C . 0.000 NPH C5 C . 0.000 NPH C6A C . 0.000 NPH C4A C . 0.000 NPH C10 C . 0.000 NPH C7 C . 0.000 NPH C4 C . 0.000 NPH C1A C . 0.000 NPH N10 N . 0.000 NPH C8 C . 0.000 NPH C3 C . 0.000 NPH N1 N . 0.000 NPH C9 C . 0.000 NPH C2 C . 0.000 NPH C C . 0.000 NPH O O . 0.000 NPH OXT O . 0.000 NPH HN1 H . 0.000 NPH HN2 H . 0.000 NPH HA H . 0.000 NPH HB1 H . 0.000 NPH HB2 H . 0.000 NPH HD1 H . 0.000 NPH HD2 H . 0.000 NPH HNZ H . 0.000 NPH H5 H . 0.000 NPH H7 H . 0.000 NPH H4 H . 0.000 NPH H8 H . 0.000 NPH H3 H . 0.000 NPH H9 H . 0.000 NPH H2 H . 0.000 NPH HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPH N CA single NPH N HN1 single NPH N HN2 single NPH CA CB single NPH CA C single NPH CA HA single NPH CB SG single NPH CB HB1 single NPH CB HB2 single NPH SG CD single NPH CD CE single NPH CD HD1 single NPH CD HD2 single NPH CE OZ double NPH CE NZ single NPH NZ C6 single NPH NZ HNZ single NPH C6 C5 double NPH C6 C6A single NPH C5 C4A single NPH C5 H5 single NPH C6A C10 single NPH C6A C7 double NPH C4A C4 double NPH C4A C1A single NPH C10 C1A single NPH C10 N10 double NPH C7 C8 single NPH C7 H7 single NPH C4 C3 single NPH C4 H4 single NPH C1A N1 double NPH N10 C9 single NPH C8 C9 double NPH C8 H8 single NPH C3 C2 double NPH C3 H3 single NPH N1 C2 single NPH C9 H9 single NPH C2 H2 single NPH C O double NPH C OXT single NPH OXT HXT single # data_comp_NPI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPI C2 C . 0.000 NPI C3 C . 0.000 NPI C4 C . 0.000 NPI C5 C . 0.000 NPI C6 C . 0.000 NPI C1 C . 0.000 NPI O11 O . 0.000 NPI O12 O . 0.000 NPI N2 N . 0.000 NPI C7 C . 0.000 NPI O71 O . 0.000 NPI O72 O . 0.000 NPI H2 H . 0.000 NPI H31 H . 0.000 NPI H32 H . 0.000 NPI H41 H . 0.000 NPI H42 H . 0.000 NPI H51 H . 0.000 NPI H52 H . 0.000 NPI H61 H . 0.000 NPI H62 H . 0.000 NPI HOC H . 0.000 NPI HN21 H . 0.000 NPI HN22 H . 0.000 NPI HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPI C2 C3 single NPI C2 C1 single NPI C2 N2 single NPI C2 H2 single NPI C3 C4 single NPI C3 H31 single NPI C3 H32 single NPI C4 C5 single NPI C4 H41 single NPI C4 H42 single NPI C5 C6 single NPI C5 H51 single NPI C5 H52 single NPI C6 C7 single NPI C6 H61 single NPI C6 H62 single NPI C1 O11 double NPI C1 O12 single NPI O12 HOC single NPI N2 HN21 single NPI N2 HN22 single NPI C7 O71 double NPI C7 O72 single NPI O72 HO single # data_comp_NPL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPL N1 N . 1.000 NPL C1 C . 0.000 NPL C2 C . 0.000 NPL C2A C . 0.000 NPL C3 C . 0.000 NPL O3 O . 0.000 NPL C4 C . 0.000 NPL C4A C . 0.000 NPL N4 N . 0.000 NPL C5 C . 0.000 NPL C5A C . 0.000 NPL O4P O . 0.000 NPL P P . 0.000 NPL O1P O . 0.000 NPL O2P O . 0.000 NPL O3P O . 0.000 NPL C6 C . 0.000 NPL H11 H . 0.000 NPL H12 H . 0.000 NPL H13 H . 0.000 NPL H21 H . 0.000 NPL H22 H . 0.000 NPL H23 H . 0.000 NPL HO3 H . 0.000 NPL H41 H . 0.000 NPL H42 H . 0.000 NPL HN41 H . 0.000 NPL HN42 H . 0.000 NPL H51 H . 0.000 NPL H52 H . 0.000 NPL HOP2 H . 0.000 NPL HOP3 H . 0.000 NPL H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPL N1 C1 single NPL N1 C2 single NPL N1 C6 double NPL C1 H11 single NPL C1 H12 single NPL C1 H13 single NPL C2 C2A single NPL C2 C3 double NPL C2A H21 single NPL C2A H22 single NPL C2A H23 single NPL C3 C4 single NPL C3 O3 single NPL O3 HO3 single NPL C4 C5 double NPL C4 C4A single NPL C4A N4 single NPL C4A H41 single NPL C4A H42 single NPL N4 HN41 single NPL N4 HN42 single NPL C5 C5A single NPL C5 C6 single NPL C5A O4P single NPL C5A H51 single NPL C5A H52 single NPL O4P P single NPL P O1P double NPL P O2P single NPL P O3P single NPL O2P HOP2 single NPL O3P HOP3 single NPL C6 H6 single # data_comp_NPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPN C C . -1.000 NPN N N . 1.000 NPN C1 C . 0.000 NPN C2 C . 0.000 NPN C3 C . 0.000 NPN H11 H . 0.000 NPN H12 H . 0.000 NPN H21 H . 0.000 NPN H22 H . 0.000 NPN H31 H . 0.000 NPN H32 H . 0.000 NPN H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPN C N triple NPN N C1 single NPN C1 C2 single NPN C1 H11 single NPN C1 H12 single NPN C2 C3 single NPN C2 H21 single NPN C2 H22 single NPN C3 H31 single NPN C3 H32 single NPN C3 H33 single # data_comp_NPO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPO C1 C . 0.000 NPO C2 C . 0.000 NPO C3 C . 0.000 NPO C4 C . 0.000 NPO C5 C . 0.000 NPO C6 C . 0.000 NPO OH O . 0.000 NPO N1 N . 0.000 NPO O2 O . 0.000 NPO O3 O . 0.000 NPO H2 H . 0.000 NPO H3 H . 0.000 NPO H5 H . 0.000 NPO H6 H . 0.000 NPO HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPO C1 C2 double NPO C1 C6 single NPO C1 N1 single NPO C2 C3 single NPO C2 H2 single NPO C3 C4 double NPO C3 H3 single NPO C4 C5 single NPO C4 OH single NPO C5 C6 double NPO C5 H5 single NPO C6 H6 single NPO OH HO single NPO N1 O2 double NPO N1 O3 double # data_comp_NPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPP N1 N . 0.000 NPP O1 O . -1.000 NPP C2 C . 0.000 NPP CM1 C . 0.000 NPP CM2 C . 0.000 NPP C3 C . 0.000 NPP C4 C . 0.000 NPP C5 C . 0.000 NPP C6 C . 0.000 NPP CM3 C . 0.000 NPP CM4 C . 0.000 NPP N2 N . 0.000 NPP C7 C . 0.000 NPP C8 C . 0.000 NPP N3 N . 0.000 NPP O2 O . 0.000 NPP O3 O . 0.000 NPP C9 C . 0.000 NPP C10 C . 0.000 NPP N4 N . 0.000 NPP O4 O . 0.000 NPP O5 O . 0.000 NPP C11 C . 0.000 NPP C12 C . 0.000 NPP N5 N . 0.000 NPP C13 C . 0.000 NPP C14 C . 0.000 NPP N6 N . 0.000 NPP HM11 H . 0.000 NPP HM12 H . 0.000 NPP HM13 H . 0.000 NPP HM21 H . 0.000 NPP HM22 H . 0.000 NPP HM23 H . 0.000 NPP H31 H . 0.000 NPP H32 H . 0.000 NPP H4 H . 0.000 NPP H51 H . 0.000 NPP H52 H . 0.000 NPP HM31 H . 0.000 NPP HM32 H . 0.000 NPP HM33 H . 0.000 NPP HM41 H . 0.000 NPP HM42 H . 0.000 NPP HM43 H . 0.000 NPP HN2 H . 0.000 NPP H9 H . 0.000 NPP H12 H . 0.000 NPP HN5 H . 0.000 NPP H131 H . 0.000 NPP H132 H . 0.000 NPP H141 H . 0.000 NPP H142 H . 0.000 NPP HN61 H . 0.000 NPP HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPP N1 O1 single NPP N1 C2 single NPP N1 C6 single NPP C2 C3 single NPP C2 CM1 single NPP C2 CM2 single NPP CM1 HM11 single NPP CM1 HM12 single NPP CM1 HM13 single NPP CM2 HM21 single NPP CM2 HM22 single NPP CM2 HM23 single NPP C3 C4 single NPP C3 H31 single NPP C3 H32 single NPP C4 N2 single NPP C4 C5 single NPP C4 H4 single NPP C5 C6 single NPP C5 H51 single NPP C5 H52 single NPP C6 CM3 single NPP C6 CM4 single NPP CM3 HM31 single NPP CM3 HM32 single NPP CM3 HM33 single NPP CM4 HM41 single NPP CM4 HM42 single NPP CM4 HM43 single NPP N2 C7 single NPP N2 HN2 single NPP C7 C8 double NPP C7 C12 single NPP C8 C9 single NPP C8 N3 single NPP N3 O2 double NPP N3 O3 double NPP C9 C10 double NPP C9 H9 single NPP C10 C11 single NPP C10 N4 single NPP N4 O4 double NPP N4 O5 double NPP C11 C12 double NPP C11 N5 single NPP C12 H12 single NPP N5 C13 single NPP N5 HN5 single NPP C13 C14 single NPP C13 H131 single NPP C13 H132 single NPP C14 N6 single NPP C14 H141 single NPP C14 H142 single NPP N6 HN61 single NPP N6 HN62 single # data_comp_NPT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPT N N . 0.000 NPT C1 C . 0.000 NPT C2 C . 0.000 NPT C3 C . 0.000 NPT C4 C . 0.000 NPT C5 C . 0.000 NPT HN1 H . 0.000 NPT HN2 H . 0.000 NPT H11 H . 0.000 NPT H12 H . 0.000 NPT H31 H . 0.000 NPT H32 H . 0.000 NPT H33 H . 0.000 NPT H41 H . 0.000 NPT H42 H . 0.000 NPT H43 H . 0.000 NPT H51 H . 0.000 NPT H52 H . 0.000 NPT H53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPT N C1 single NPT N HN1 single NPT N HN2 single NPT C1 C2 single NPT C1 H11 single NPT C1 H12 single NPT C2 C3 single NPT C2 C4 single NPT C2 C5 single NPT C3 H31 single NPT C3 H32 single NPT C3 H33 single NPT C4 H41 single NPT C4 H42 single NPT C4 H43 single NPT C5 H51 single NPT C5 H52 single NPT C5 H53 single # data_comp_NPY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NPY C1 C . 0.000 NPY C2 C . 0.000 NPY C3 C . 0.000 NPY C4 C . 0.000 NPY C4A C . 0.000 NPY C5 C . 0.000 NPY C6 C . 0.000 NPY C7 C . 0.000 NPY C8 C . 0.000 NPY C8A C . 0.000 NPY H2 H . 0.000 NPY H3 H . 0.000 NPY H4 H . 0.000 NPY H5 H . 0.000 NPY H6 H . 0.000 NPY H7 H . 0.000 NPY H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NPY C1 C2 double NPY C1 C8A single NPY C2 C3 single NPY C2 H2 single NPY C3 C4 double NPY C3 H3 single NPY C4 C4A single NPY C4 H4 single NPY C4A C5 single NPY C4A C8A double NPY C5 C6 double NPY C5 H5 single NPY C6 C7 single NPY C6 H6 single NPY C7 C8 double NPY C7 H7 single NPY C8 C8A single NPY C8 H8 single # data_comp_NS1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NS1 C1 C . 0.000 NS1 CM1 C . 0.000 NS1 CM2 C . 0.000 NS1 C2 C . 0.000 NS1 C3 C . 0.000 NS1 C4 C . 0.000 NS1 C5 C . 0.000 NS1 C6 C . 0.000 NS1 C7 C . 0.000 NS1 C8 C . 0.000 NS1 C9 C . 0.000 NS1 C10 C . 0.000 NS1 C11 C . 0.000 NS1 C12 C . 0.000 NS1 C13 C . 0.000 NS1 C14 C . 0.000 NS1 C15 C . 0.000 NS1 C16 C . 0.000 NS1 C17 C . 0.000 NS1 C18 C . 0.000 NS1 C19 C . 0.000 NS1 C20 C . 0.000 NS1 C21 C . 0.000 NS1 C22 C . 0.000 NS1 C23 C . 0.000 NS1 C24 C . 0.000 NS1 C25 C . 0.000 NS1 C26 C . 0.000 NS1 C27 C . 0.000 NS1 C28 C . 0.000 NS1 C29 C . 0.000 NS1 C30 C . 0.000 NS1 C31 C . 0.000 NS1 C32 C . 0.000 NS1 C33 C . 0.000 NS1 C34 C . 0.000 NS1 C35 C . 0.000 NS1 C36 C . 0.000 NS1 CM3 C . 0.000 NS1 CM4 C . 0.000 NS1 HM11 H . 0.000 NS1 HM12 H . 0.000 NS1 HM13 H . 0.000 NS1 HM21 H . 0.000 NS1 HM22 H . 0.000 NS1 HM23 H . 0.000 NS1 H1 H . 0.000 NS1 H21 H . 0.000 NS1 H22 H . 0.000 NS1 H31 H . 0.000 NS1 H32 H . 0.000 NS1 H41 H . 0.000 NS1 H42 H . 0.000 NS1 H61 H . 0.000 NS1 H62 H . 0.000 NS1 H63 H . 0.000 NS1 H7 H . 0.000 NS1 H81 H . 0.000 NS1 H82 H . 0.000 NS1 H91 H . 0.000 NS1 H92 H . 0.000 NS1 H111 H . 0.000 NS1 H112 H . 0.000 NS1 H113 H . 0.000 NS1 H12 H . 0.000 NS1 H13 H . 0.000 NS1 H14 H . 0.000 NS1 H161 H . 0.000 NS1 H162 H . 0.000 NS1 H163 H . 0.000 NS1 H17 H . 0.000 NS1 H18 H . 0.000 NS1 H19 H . 0.000 NS1 H20 H . 0.000 NS1 H221 H . 0.000 NS1 H222 H . 0.000 NS1 H223 H . 0.000 NS1 H23 H . 0.000 NS1 H24 H . 0.000 NS1 H25 H . 0.000 NS1 H271 H . 0.000 NS1 H272 H . 0.000 NS1 H273 H . 0.000 NS1 H28 H . 0.000 NS1 H29 H . 0.000 NS1 H30 H . 0.000 NS1 H321 H . 0.000 NS1 H322 H . 0.000 NS1 H323 H . 0.000 NS1 H331 H . 0.000 NS1 H332 H . 0.000 NS1 H341 H . 0.000 NS1 H342 H . 0.000 NS1 H351 H . 0.000 NS1 H352 H . 0.000 NS1 H36 H . 0.000 NS1 HM31 H . 0.000 NS1 HM32 H . 0.000 NS1 HM33 H . 0.000 NS1 HM41 H . 0.000 NS1 HM42 H . 0.000 NS1 HM43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NS1 C1 CM1 single NS1 C1 CM2 single NS1 C1 C2 single NS1 C1 H1 single NS1 CM1 HM11 single NS1 CM1 HM12 single NS1 CM1 HM13 single NS1 CM2 HM21 single NS1 CM2 HM22 single NS1 CM2 HM23 single NS1 C2 C3 single NS1 C2 H21 single NS1 C2 H22 single NS1 C3 C4 single NS1 C3 H31 single NS1 C3 H32 single NS1 C4 C5 single NS1 C4 H41 single NS1 C4 H42 single NS1 C5 C6 single NS1 C5 C7 double NS1 C6 H61 single NS1 C6 H62 single NS1 C6 H63 single NS1 C7 C8 single NS1 C7 H7 single NS1 C8 C9 single NS1 C8 H81 single NS1 C8 H82 single NS1 C9 C10 single NS1 C9 H91 single NS1 C9 H92 single NS1 C10 C11 single NS1 C10 C12 double NS1 C11 H111 single NS1 C11 H112 single NS1 C11 H113 single NS1 C12 C13 single NS1 C12 H12 single NS1 C13 C14 double NS1 C13 H13 single NS1 C14 C15 single NS1 C14 H14 single NS1 C15 C16 single NS1 C15 C17 double NS1 C16 H161 single NS1 C16 H162 single NS1 C16 H163 single NS1 C17 C18 single NS1 C17 H17 single NS1 C18 C19 double NS1 C18 H18 single NS1 C19 C20 single NS1 C19 H19 single NS1 C20 C21 double NS1 C20 H20 single NS1 C21 C22 single NS1 C21 C23 single NS1 C22 H221 single NS1 C22 H222 single NS1 C22 H223 single NS1 C23 C24 double NS1 C23 H23 single NS1 C24 C25 single NS1 C24 H24 single NS1 C25 C26 double NS1 C25 H25 single NS1 C26 C27 single NS1 C26 C28 single NS1 C27 H271 single NS1 C27 H272 single NS1 C27 H273 single NS1 C28 C29 double NS1 C28 H28 single NS1 C29 C30 single NS1 C29 H29 single NS1 C30 C31 double NS1 C30 H30 single NS1 C31 C32 single NS1 C31 C33 single NS1 C32 H321 single NS1 C32 H322 single NS1 C32 H323 single NS1 C33 C34 single NS1 C33 H331 single NS1 C33 H332 single NS1 C34 C35 single NS1 C34 H341 single NS1 C34 H342 single NS1 C35 C36 single NS1 C35 H351 single NS1 C35 H352 single NS1 C36 CM3 single NS1 C36 CM4 single NS1 C36 H36 single NS1 CM3 HM31 single NS1 CM3 HM32 single NS1 CM3 HM33 single NS1 CM4 HM41 single NS1 CM4 HM42 single NS1 CM4 HM43 single # data_comp_NS5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NS5 C1 C . 0.000 NS5 CM1 C . 0.000 NS5 CM2 C . 0.000 NS5 C2 C . 0.000 NS5 C3 C . 0.000 NS5 C4 C . 0.000 NS5 C5 C . 0.000 NS5 C6 C . 0.000 NS5 C7 C . 0.000 NS5 C8 C . 0.000 NS5 C9 C . 0.000 NS5 C10 C . 0.000 NS5 C11 C . 0.000 NS5 C12 C . 0.000 NS5 C13 C . 0.000 NS5 C14 C . 0.000 NS5 C15 C . 0.000 NS5 C16 C . 0.000 NS5 C17 C . 0.000 NS5 C18 C . 0.000 NS5 C19 C . 0.000 NS5 C20 C . 0.000 NS5 C21 C . 0.000 NS5 C22 C . 0.000 NS5 C23 C . 0.000 NS5 C24 C . 0.000 NS5 C25 C . 0.000 NS5 C26 C . 0.000 NS5 C27 C . 0.000 NS5 C28 C . 0.000 NS5 C29 C . 0.000 NS5 C30 C . 0.000 NS5 C31 C . 0.000 NS5 C32 C . 0.000 NS5 C33 C . 0.000 NS5 C34 C . 0.000 NS5 C35 C . 0.000 NS5 C36 C . 0.000 NS5 CM3 C . 0.000 NS5 CM4 C . 0.000 NS5 HM11 H . 0.000 NS5 HM12 H . 0.000 NS5 HM13 H . 0.000 NS5 HM21 H . 0.000 NS5 HM22 H . 0.000 NS5 HM23 H . 0.000 NS5 H1 H . 0.000 NS5 H21 H . 0.000 NS5 H22 H . 0.000 NS5 H31 H . 0.000 NS5 H32 H . 0.000 NS5 H41 H . 0.000 NS5 H42 H . 0.000 NS5 H61 H . 0.000 NS5 H62 H . 0.000 NS5 H63 H . 0.000 NS5 H7 H . 0.000 NS5 H81 H . 0.000 NS5 H82 H . 0.000 NS5 H91 H . 0.000 NS5 H92 H . 0.000 NS5 H111 H . 0.000 NS5 H112 H . 0.000 NS5 H113 H . 0.000 NS5 H12 H . 0.000 NS5 H13 H . 0.000 NS5 H14 H . 0.000 NS5 H161 H . 0.000 NS5 H162 H . 0.000 NS5 H163 H . 0.000 NS5 H17 H . 0.000 NS5 H18 H . 0.000 NS5 H19 H . 0.000 NS5 H20 H . 0.000 NS5 H221 H . 0.000 NS5 H222 H . 0.000 NS5 H223 H . 0.000 NS5 H23 H . 0.000 NS5 H24 H . 0.000 NS5 H25 H . 0.000 NS5 H271 H . 0.000 NS5 H272 H . 0.000 NS5 H273 H . 0.000 NS5 H28 H . 0.000 NS5 H29 H . 0.000 NS5 H30 H . 0.000 NS5 H321 H . 0.000 NS5 H322 H . 0.000 NS5 H323 H . 0.000 NS5 H331 H . 0.000 NS5 H332 H . 0.000 NS5 H341 H . 0.000 NS5 H342 H . 0.000 NS5 H351 H . 0.000 NS5 H352 H . 0.000 NS5 H36 H . 0.000 NS5 HM31 H . 0.000 NS5 HM32 H . 0.000 NS5 HM33 H . 0.000 NS5 HM41 H . 0.000 NS5 HM42 H . 0.000 NS5 HM43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NS5 C1 CM1 single NS5 C1 CM2 single NS5 C1 C2 single NS5 C1 H1 single NS5 CM1 HM11 single NS5 CM1 HM12 single NS5 CM1 HM13 single NS5 CM2 HM21 single NS5 CM2 HM22 single NS5 CM2 HM23 single NS5 C2 C3 single NS5 C2 H21 single NS5 C2 H22 single NS5 C3 C4 single NS5 C3 H31 single NS5 C3 H32 single NS5 C4 C5 single NS5 C4 H41 single NS5 C4 H42 single NS5 C5 C6 single NS5 C5 C7 double NS5 C6 H61 single NS5 C6 H62 single NS5 C6 H63 single NS5 C7 C8 single NS5 C7 H7 single NS5 C8 C9 single NS5 C8 H81 single NS5 C8 H82 single NS5 C9 C10 single NS5 C9 H91 single NS5 C9 H92 single NS5 C10 C11 single NS5 C10 C12 double NS5 C11 H111 single NS5 C11 H112 single NS5 C11 H113 single NS5 C12 C13 single NS5 C12 H12 single NS5 C13 C14 double NS5 C13 H13 single NS5 C14 C15 single NS5 C14 H14 single NS5 C15 C16 single NS5 C15 C17 double NS5 C16 H161 single NS5 C16 H162 single NS5 C16 H163 single NS5 C17 C18 single NS5 C17 H17 single NS5 C18 C19 double NS5 C18 H18 single NS5 C19 C20 single NS5 C19 H19 single NS5 C20 C21 double NS5 C20 H20 single NS5 C21 C22 single NS5 C21 C23 single NS5 C22 H221 single NS5 C22 H222 single NS5 C22 H223 single NS5 C23 C24 double NS5 C23 H23 single NS5 C24 C25 single NS5 C24 H24 single NS5 C25 C26 double NS5 C25 H25 single NS5 C26 C27 single NS5 C26 C28 single NS5 C27 H271 single NS5 C27 H272 single NS5 C27 H273 single NS5 C28 C29 double NS5 C28 H28 single NS5 C29 C30 single NS5 C29 H29 single NS5 C30 C31 double NS5 C30 H30 single NS5 C31 C32 single NS5 C31 C33 single NS5 C32 H321 single NS5 C32 H322 single NS5 C32 H323 single NS5 C33 C34 single NS5 C33 H331 single NS5 C33 H332 single NS5 C34 C35 single NS5 C34 H341 single NS5 C34 H342 single NS5 C35 C36 single NS5 C35 H351 single NS5 C35 H352 single NS5 C36 CM3 single NS5 C36 CM4 single NS5 C36 H36 single NS5 CM3 HM31 single NS5 CM3 HM32 single NS5 CM3 HM33 single NS5 CM4 HM41 single NS5 CM4 HM42 single NS5 CM4 HM43 single # data_comp_NSA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NSA CL1 CL . 0.000 NSA CL2 CL . 0.000 NSA C1 C . 0.000 NSA C2 C . 0.000 NSA O1 O . 0.000 NSA C5 C . 0.000 NSA C6 C . 0.000 NSA C7 C . 0.000 NSA C8 C . 0.000 NSA N1 N . 0.000 NSA C4 C . 0.000 NSA C3 C . 0.000 NSA H1 H . 0.000 NSA H5 H . 0.000 NSA H6 H . 0.000 NSA H7 H . 0.000 NSA H8 H . 0.000 NSA HN1 H . 0.000 NSA H4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NSA CL1 C1 single NSA CL2 C1 single NSA C1 C2 single NSA C1 H1 single NSA C2 O1 double NSA C2 N1 single NSA C5 C6 double NSA C5 C4 single NSA C5 H5 single NSA C6 C7 single NSA C6 H6 single NSA C7 C8 double NSA C7 H7 single NSA C8 C3 single NSA C8 H8 single NSA N1 C3 single NSA N1 HN1 single NSA C4 C3 double NSA C4 H4 single # data_comp_NTA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NTA N1 N . 0.000 NTA C6 C . 0.000 NTA C10 C . 0.000 NTA C2 C . 0.000 NTA C7 C . 0.000 NTA O8 O . 0.000 NTA O9 O . 0.000 NTA C3 C . 0.000 NTA C11 C . 0.000 NTA O12 O . 0.000 NTA O13 O . 0.000 NTA O4 O . 0.000 NTA O5 O . 0.000 NTA HO4 H . 0.000 NTA HO12 H . 0.000 NTA HO8 H . 0.000 NTA H21 H . 0.000 NTA H22 H . 0.000 NTA H101 H . 0.000 NTA H102 H . 0.000 NTA H61 H . 0.000 NTA H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NTA N1 C6 single NTA N1 C10 single NTA N1 C2 single NTA C6 C7 single NTA C6 H61 single NTA C6 H62 single NTA C10 C11 single NTA C10 H101 single NTA C10 H102 single NTA C2 C3 single NTA C2 H21 single NTA C2 H22 single NTA C7 O8 single NTA C7 O9 double NTA O8 HO8 single NTA C3 O4 single NTA C3 O5 double NTA C11 O12 single NTA C11 O13 double NTA O12 HO12 single NTA O4 HO4 single # data_comp_NTB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NTB N N . 0.000 NTB C C . 0.000 NTB C1 C . 0.000 NTB C2 C . 0.000 NTB C3 C . 0.000 NTB HN H . 0.000 NTB H11 H . 0.000 NTB H12 H . 0.000 NTB H13 H . 0.000 NTB H21 H . 0.000 NTB H22 H . 0.000 NTB H23 H . 0.000 NTB H31 H . 0.000 NTB H32 H . 0.000 NTB H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NTB N C single NTB N HN single NTB C C1 single NTB C C2 single NTB C C3 single NTB C1 H11 single NTB C1 H12 single NTB C1 H13 single NTB C2 H21 single NTB C2 H22 single NTB C2 H23 single NTB C3 H31 single NTB C3 H32 single NTB C3 H33 single # data_comp_NTC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NTC N1 N . 0.000 NTC O1 O . 0.000 NTC O2 O . 0.000 NTC C2 C . 0.000 NTC C3 C . 0.000 NTC O7 O . 0.000 NTC C4 C . 0.000 NTC C5 C . 0.000 NTC O3 O . 0.000 NTC O4 O . 0.000 NTC C6 C . 0.000 NTC O5 O . 0.000 NTC O6 O . 0.000 NTC H21 H . 0.000 NTC H22 H . 0.000 NTC H41 H . 0.000 NTC H42 H . 0.000 NTC HO4 H . 0.000 NTC HO6 H . 0.000 NTC HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NTC N1 O1 double NTC N1 O2 double NTC N1 C2 single NTC C2 C3 single NTC C2 H21 single NTC C2 H22 single NTC C3 C6 single NTC C3 O7 single NTC C3 C4 single NTC O7 HO7 single NTC C4 C5 single NTC C4 H41 single NTC C4 H42 single NTC C5 O3 double NTC C5 O4 single NTC O4 HO4 single NTC C6 O5 double NTC C6 O6 single NTC O6 HO6 single # data_comp_NTM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NTM N1 N . 0.000 NTM C2 C . 0.000 NTM C3 C . 0.000 NTM C4 C . 0.000 NTM C5 C . 0.000 NTM C6 C . 0.000 NTM C7 C . 0.000 NTM O1 O . 0.000 NTM O2 O . 0.000 NTM C8 C . 0.000 NTM O3 O . 0.000 NTM O4 O . 0.000 NTM H4 H . 0.000 NTM H5 H . 0.000 NTM H6 H . 0.000 NTM HO2 H . 0.000 NTM HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NTM N1 C2 double NTM N1 C6 single NTM C2 C3 single NTM C2 C7 single NTM C3 C4 double NTM C3 C8 single NTM C4 C5 single NTM C4 H4 single NTM C5 C6 double NTM C5 H5 single NTM C6 H6 single NTM C7 O1 double NTM C7 O2 single NTM O2 HO2 single NTM C8 O3 double NTM C8 O4 single NTM O4 HO4 single # data_comp_NTP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NTP O10 O . 0.000 NTP C11 C . 0.000 NTP C12 C . 0.000 NTP C13 C . 0.000 NTP O14 O . 0.000 NTP C15 C . 0.000 NTP O16 O . 0.000 NTP S17 S . 0.000 NTP O18 O . 0.000 NTP O19 O . 0.000 NTP O1A O . 0.000 NTP C1B C . 0.000 NTP O1C O . 0.000 NTP C1D C . 0.000 NTP C1E C . 0.000 NTP O1F O . 0.000 NTP S1G S . 0.000 NTP O1H O . 0.000 NTP O1I O . 0.000 NTP O1J O . 0.000 NTP C1K C . 0.000 NTP O1L O . 0.000 NTP C20 C . 0.000 NTP C21 C . 0.000 NTP O22 O . 0.000 NTP C23 C . 0.000 NTP O24 O . 0.000 NTP O25 O . 0.000 NTP C26 C . 0.000 NTP O27 O . 0.000 NTP C28 C . 0.000 NTP C29 C . 0.000 NTP O2A O . 0.000 NTP C2B C . 0.000 NTP C2C C . 0.000 NTP O2D O . 0.000 NTP C30 C . 0.000 NTP C31 C . 0.000 NTP O32 O . 0.000 NTP C33 C . 0.000 NTP O34 O . 0.000 NTP S35 S . 0.000 NTP O36 O . 0.000 NTP O37 O . 0.000 NTP O38 O . 0.000 NTP C39 C . 0.000 NTP O3A O . 0.000 NTP S3B S . 0.000 NTP O3C O . 0.000 NTP O3D O . 0.000 NTP O3E O . 0.000 NTP C3F C . 0.000 NTP O3G O . 0.000 NTP S3H S . 0.000 NTP O3I O . 0.000 NTP O3J O . 0.000 NTP O3K O . 0.000 NTP C3L C . 0.000 NTP O3M O . 0.000 NTP C40 C . 0.000 NTP C41 C . 0.000 NTP O42 O . 0.000 NTP C43 C . 0.000 NTP O44 O . 0.000 NTP O45 O . 0.000 NTP C46 C . 0.000 NTP O47 O . 0.000 NTP C48 C . 0.000 NTP C49 C . 0.000 NTP O4A O . 0.000 NTP S4B S . 0.000 NTP O4C O . 0.000 NTP O4D O . 0.000 NTP O4E O . 0.000 NTP C4F C . 0.000 NTP O4G O . 0.000 NTP C50 C . 0.000 NTP C51 C . 0.000 NTP O52 O . 0.000 NTP C53 C . 0.000 NTP O54 O . 0.000 NTP S55 S . 0.000 NTP O56 O . 0.000 NTP O57 O . 0.000 NTP O58 O . 0.000 NTP C59 C . 0.000 NTP O5A O . 0.000 NTP S5B S . 0.000 NTP O5C O . 0.000 NTP O5D O . 0.000 NTP O5E O . 0.000 NTP C5F C . 0.000 NTP O5G O . 0.000 NTP S5H S . 0.000 NTP O5I O . 0.000 NTP O5J O . 0.000 NTP O5K O . 0.000 NTP C5L C . 0.000 NTP O5M O . 0.000 NTP C5N C . 0.000 NTP H111 H . 0.000 NTP H112 H . 0.000 NTP H113 H . 0.000 NTP H12 H . 0.000 NTP H13 H . 0.000 NTP H151 H . 0.000 NTP H152 H . 0.000 NTP HO8 H . 0.000 NTP H1B H . 0.000 NTP H1D1 H . 0.000 NTP H1D2 H . 0.000 NTP H1D3 H . 0.000 NTP H1E H . 0.000 NTP HO1 H . 0.000 NTP H1K H . 0.000 NTP H20 H . 0.000 NTP H21 H . 0.000 NTP H25 H . 0.000 NTP H26 H . 0.000 NTP H281 H . 0.000 NTP H282 H . 0.000 NTP H283 H . 0.000 NTP H29 H . 0.000 NTP H2B1 H . 0.000 NTP H2B2 H . 0.000 NTP H2B3 H . 0.000 NTP H2C H . 0.000 NTP H30 H . 0.000 NTP H31 H . 0.000 NTP H331 H . 0.000 NTP H332 H . 0.000 NTP HO7 H . 0.000 NTP H39 H . 0.000 NTP DHO3 H . 0.000 NTP H3F H . 0.000 NTP IHO3 H . 0.000 NTP H3L H . 0.000 NTP H40 H . 0.000 NTP H41 H . 0.000 NTP H45 H . 0.000 NTP H46 H . 0.000 NTP H481 H . 0.000 NTP H482 H . 0.000 NTP H483 H . 0.000 NTP H49 H . 0.000 NTP HO4 H . 0.000 NTP H4F H . 0.000 NTP H50 H . 0.000 NTP H51 H . 0.000 NTP H531 H . 0.000 NTP H532 H . 0.000 NTP H58 H . 0.000 NTP H59 H . 0.000 NTP DHO5 H . 0.000 NTP H5F H . 0.000 NTP IHO5 H . 0.000 NTP H5L H . 0.000 NTP H5N1 H . 0.000 NTP H5N2 H . 0.000 NTP H5N3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NTP O10 C11 single NTP O10 C12 single NTP C11 H111 single NTP C11 H112 single NTP C11 H113 single NTP C12 C13 single NTP C12 C1B single NTP C12 H12 single NTP C13 O14 single NTP C13 C15 single NTP C13 H13 single NTP O14 C1K single NTP C15 O16 single NTP C15 H151 single NTP C15 H152 single NTP O16 S17 single NTP S17 O18 single NTP S17 O19 double NTP S17 O1A double NTP O18 HO8 single NTP C1B O1C single NTP C1B C1E single NTP C1B H1B single NTP O1C C1D single NTP C1D H1D1 single NTP C1D H1D2 single NTP C1D H1D3 single NTP C1E O1F single NTP C1E C1K single NTP C1E H1E single NTP O1F S1G single NTP S1G O1H double NTP S1G O1I single NTP S1G O1J double NTP O1I HO1 single NTP C1K O1L single NTP C1K H1K single NTP O1L C20 single NTP C20 C21 single NTP C20 C26 single NTP C20 H20 single NTP C21 O22 single NTP C21 C23 single NTP C21 H21 single NTP O22 C2C single NTP C23 O24 double NTP C23 O25 single NTP O25 H25 single NTP C26 O27 single NTP C26 C29 single NTP C26 H26 single NTP O27 C28 single NTP C28 H281 single NTP C28 H282 single NTP C28 H283 single NTP C29 O2A single NTP C29 C2C single NTP C29 H29 single NTP O2A C2B single NTP C2B H2B1 single NTP C2B H2B2 single NTP C2B H2B3 single NTP C2C O2D single NTP C2C H2C single NTP O2D C30 single NTP C30 C31 single NTP C30 C39 single NTP C30 H30 single NTP C31 O32 single NTP C31 C33 single NTP C31 H31 single NTP O32 C3L single NTP C33 O34 single NTP C33 H331 single NTP C33 H332 single NTP O34 S35 single NTP S35 O36 double NTP S35 O37 single NTP S35 O38 double NTP O37 HO7 single NTP C39 O3A single NTP C39 C3F single NTP C39 H39 single NTP O3A S3B single NTP S3B O3C double NTP S3B O3D single NTP S3B O3E double NTP O3D DHO3 single NTP C3F O3G single NTP C3F C3L single NTP C3F H3F single NTP O3G S3H single NTP S3H O3I single NTP S3H O3J double NTP S3H O3K double NTP O3I IHO3 single NTP C3L O3M single NTP C3L H3L single NTP O3M C40 single NTP C40 C41 single NTP C40 C46 single NTP C40 H40 single NTP C41 O42 single NTP C41 C43 single NTP C41 H41 single NTP O42 C4F single NTP C43 O44 double NTP C43 O45 single NTP O45 H45 single NTP C46 O47 single NTP C46 C49 single NTP C46 H46 single NTP O47 C48 single NTP C48 H481 single NTP C48 H482 single NTP C48 H483 single NTP C49 O4A single NTP C49 C4F single NTP C49 H49 single NTP O4A S4B single NTP S4B O4C single NTP S4B O4D double NTP S4B O4E double NTP O4C HO4 single NTP C4F O4G single NTP C4F H4F single NTP O4G C50 single NTP C50 C51 single NTP C50 C59 single NTP C50 H50 single NTP C51 O52 single NTP C51 C53 single NTP C51 H51 single NTP O52 C5L single NTP C53 O54 single NTP C53 H531 single NTP C53 H532 single NTP O54 S55 single NTP S55 O56 double NTP S55 O57 double NTP S55 O58 single NTP O58 H58 single NTP C59 O5A single NTP C59 C5F single NTP C59 H59 single NTP O5A S5B single NTP S5B O5C double NTP S5B O5D single NTP S5B O5E double NTP O5D DHO5 single NTP C5F O5G single NTP C5F C5L single NTP C5F H5F single NTP O5G S5H single NTP S5H O5I single NTP S5H O5J double NTP S5H O5K double NTP O5I IHO5 single NTP C5L O5M single NTP C5L H5L single NTP O5M C5N single NTP C5N H5N1 single NTP C5N H5N2 single NTP C5N H5N3 single # data_comp_NTS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NTS C1 C . 0.000 NTS C2 C . 0.000 NTS C3 C . 0.000 NTS C4 C . 0.000 NTS C5 C . 0.000 NTS C6 C . 0.000 NTS C7 C . 0.000 NTS C8 C . 0.000 NTS C9 C . 0.000 NTS C10 C . 0.000 NTS O11 O . 0.000 NTS O12 O . 0.000 NTS O13 O . -1.000 NTS O31 O . 0.000 NTS O32 O . 0.000 NTS O33 O . -1.000 NTS O61 O . 0.000 NTS O62 O . 0.000 NTS O63 O . -1.000 NTS S1 S . 0.000 NTS S3 S . 0.000 NTS S6 S . 0.000 NTS H2 H . 0.000 NTS H4 H . 0.000 NTS H5 H . 0.000 NTS H7 H . 0.000 NTS H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NTS C1 C2 double NTS C1 C9 single NTS C1 S1 single NTS C2 C3 single NTS C2 H2 single NTS C3 C4 double NTS C3 S3 single NTS C4 C10 single NTS C4 H4 single NTS C5 C6 double NTS C5 C10 single NTS C5 H5 single NTS C6 C7 single NTS C6 S6 single NTS C7 C8 double NTS C7 H7 single NTS C8 C9 single NTS C8 H8 single NTS C9 C10 double NTS O11 S1 double NTS O12 S1 double NTS O13 S1 single NTS O31 S3 double NTS O32 S3 double NTS O33 S3 single NTS O61 S6 double NTS O62 S6 double NTS O63 S6 single # data_comp_NTZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NTZ C1 C . 0.000 NTZ C2 C . 0.000 NTZ C3 C . 0.000 NTZ C4 C . 0.000 NTZ C5 C . 0.000 NTZ C6 C . 0.000 NTZ N1 N . 0.000 NTZ N17 N . 0.000 NTZ N18 N . 0.000 NTZ N21 N . 0.000 NTZ O2 O . 0.000 NTZ O3 O . 0.000 NTZ O4 O . 0.000 NTZ O6 O . 0.000 NTZ H2 H . 0.000 NTZ H3 H . 0.000 NTZ H4 H . 0.000 NTZ H5 H . 0.000 NTZ H61 H . 0.000 NTZ H62 H . 0.000 NTZ HO2 H . 0.000 NTZ HO3 H . 0.000 NTZ HO4 H . 0.000 NTZ HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NTZ C1 C2 single NTZ C1 N1 single NTZ C1 N21 double NTZ C2 C3 single NTZ C2 O2 single NTZ C2 H2 single NTZ C3 C4 single NTZ C3 O3 single NTZ C3 H3 single NTZ C4 C5 single NTZ C4 O4 single NTZ C4 H4 single NTZ C5 C6 single NTZ C5 N1 single NTZ C5 H5 single NTZ C6 O6 single NTZ C6 H61 single NTZ C6 H62 single NTZ N1 N17 single NTZ N17 N18 double NTZ N18 N21 single NTZ O2 HO2 single NTZ O3 HO3 single NTZ O4 HO4 single NTZ O6 HO6 single # data_comp_NU1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NU1 C5 C . 0.000 NU1 O5 O . 0.000 NU1 C4A C . 0.000 NU1 N4 N . 0.000 NU1 C3 C . 0.000 NU1 C9 C . 0.000 NU1 N2 N . 0.000 NU1 C1 C . 0.000 NU1 O1 O . 0.000 NU1 C8A C . 0.000 NU1 C8 C . 0.000 NU1 C7 C . 0.000 NU1 C6 C . 0.000 NU1 HN2 H . 0.000 NU1 H91 H . 0.000 NU1 H92 H . 0.000 NU1 H93 H . 0.000 NU1 HO5 H . 0.000 NU1 H8 H . 0.000 NU1 H7 H . 0.000 NU1 H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NU1 C5 O5 single NU1 C5 C4A single NU1 C5 C6 double NU1 O5 HO5 single NU1 C4A N4 single NU1 C4A C8A double NU1 N4 C3 double NU1 C3 C9 single NU1 C3 N2 single NU1 C9 H91 single NU1 C9 H92 single NU1 C9 H93 single NU1 N2 C1 single NU1 N2 HN2 single NU1 C1 O1 double NU1 C1 C8A single NU1 C8A C8 single NU1 C8 C7 double NU1 C8 H8 single NU1 C7 C6 single NU1 C7 H7 single NU1 C6 H6 single # data_comp_NVA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NVA N N . 0.000 NVA CA C . 0.000 NVA CB C . 0.000 NVA CG C . 0.000 NVA CD C . 0.000 NVA C C . 0.000 NVA O O . 0.000 NVA OXT O . 0.000 NVA HN1 H . 0.000 NVA HN2 H . 0.000 NVA HA H . 0.000 NVA HB1 H . 0.000 NVA HB2 H . 0.000 NVA HG1 H . 0.000 NVA HG2 H . 0.000 NVA HD1 H . 0.000 NVA HD2 H . 0.000 NVA HD3 H . 0.000 NVA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NVA N CA single NVA N HN1 single NVA N HN2 single NVA CA CB single NVA CA C single NVA CA HA single NVA CB CG single NVA CB HB1 single NVA CB HB2 single NVA CG CD single NVA CG HG1 single NVA CG HG2 single NVA CD HD1 single NVA CD HD2 single NVA CD HD3 single NVA C O double NVA C OXT single NVA OXT HXT single # data_comp_NVI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NVI N1 N . 1.000 NVI C2 C . 0.000 NVI N3 N . 0.000 NVI C4 C . 0.000 NVI C5 C . 0.000 NVI C6 C . 0.000 NVI C7 C . 0.000 NVI H2 H . 0.000 NVI HN3 H . 0.000 NVI H4 H . 0.000 NVI H5 H . 0.000 NVI H6 H . 0.000 NVI H71 H . 0.000 NVI H72 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type NVI N1 C2 double NVI N1 C5 single NVI N1 C6 single NVI C2 N3 single NVI C2 H2 single NVI N3 C4 single NVI N3 HN3 single NVI C4 C5 double NVI C4 H4 single NVI C5 H5 single NVI C6 C7 double NVI C6 H6 single NVI C7 H71 single NVI C7 H72 single # data_comp_O2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge O2 O1 O . 0.000 O2 O2 O . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type O2 O1 O2 double # data_comp_O4M # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge O4M MN MN . 2.000 O4M O4 O . 0.000 O4M O3 O . 0.000 O4M O2 O . 0.000 O4M O1 O . 0.000 O4M HO41 H . 0.000 O4M HO42 H . 0.000 O4M HO31 H . 0.000 O4M HO32 H . 0.000 O4M HO21 H . 0.000 O4M HO22 H . 0.000 O4M HO11 H . 0.000 O4M HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type O4M MN O1 single O4M MN O2 single O4M MN O3 single O4M MN O4 single O4M O4 HO41 single O4M O4 HO42 single O4M O3 HO31 single O4M O3 HO32 single O4M O2 HO21 single O4M O2 HO22 single O4M O1 HO11 single O4M O1 HO12 single # data_comp_OAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OAP C1 C . 0.000 OAP C2 C . 0.000 OAP C3 C . 0.000 OAP C31 C . 0.000 OAP C32 C . 0.000 OAP O31 O . 0.000 OAP O32 O . 0.000 OAP S11 S . 0.000 OAP C11 C . 0.000 OAP C12 C . 0.000 OAP C13 C . 0.000 OAP C14 C . 0.000 OAP C15 C . 0.000 OAP C16 C . 0.000 OAP C17 C . 0.000 OAP C18 C . 0.000 OAP C19 C . 0.000 OAP C40 C . 0.000 OAP C41 C . 0.000 OAP C42 C . 0.000 OAP C43 C . 0.000 OAP N21 N . 0.000 OAP C21 C . 0.000 OAP O21 O . 0.000 OAP C22 C . 0.000 OAP C23 C . 0.000 OAP C24 C . 0.000 OAP C25 C . 0.000 OAP C26 C . 0.000 OAP C27 C . 0.000 OAP C28 C . 0.000 OAP C50 C . 0.000 OAP C51 C . 0.000 OAP C52 C . 0.000 OAP C53 C . 0.000 OAP C54 C . 0.000 OAP H11 H . 0.000 OAP H12 H . 0.000 OAP H2 H . 0.000 OAP H31 H . 0.000 OAP H32 H . 0.000 OAP H311 H . 0.000 OAP H312 H . 0.000 OAP HO3 H . 0.000 OAP H_12 H . 0.000 OAP H13 H . 0.000 OAP H15 H . 0.000 OAP H16 H . 0.000 OAP H171 H . 0.000 OAP H172 H . 0.000 OAP H19 H . 0.000 OAP H40 H . 0.000 OAP H41 H . 0.000 OAP H42 H . 0.000 OAP H43 H . 0.000 OAP HN2 H . 0.000 OAP H221 H . 0.000 OAP H222 H . 0.000 OAP H231 H . 0.000 OAP H232 H . 0.000 OAP H241 H . 0.000 OAP H242 H . 0.000 OAP H251 H . 0.000 OAP H252 H . 0.000 OAP H261 H . 0.000 OAP H262 H . 0.000 OAP H271 H . 0.000 OAP H272 H . 0.000 OAP H50 H . 0.000 OAP H51 H . 0.000 OAP H52 H . 0.000 OAP H53 H . 0.000 OAP H54 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OAP C1 C2 single OAP C1 S11 single OAP C1 H11 single OAP C1 H12 single OAP C2 C3 single OAP C2 N21 single OAP C2 H2 single OAP C3 C31 single OAP C3 H31 single OAP C3 H32 single OAP C31 C32 single OAP C31 H311 single OAP C31 H312 single OAP C32 O31 double OAP C32 O32 single OAP O32 HO3 single OAP S11 C11 single OAP C11 C12 double OAP C11 C16 single OAP C12 C13 single OAP C12 H_12 single OAP C13 C14 double OAP C13 H13 single OAP C14 C15 single OAP C14 C17 single OAP C15 C16 double OAP C15 H15 single OAP C16 H16 single OAP C17 C18 single OAP C17 H171 single OAP C17 H172 single OAP C18 C19 double OAP C18 C43 single OAP C19 C40 single OAP C19 H19 single OAP C40 C41 double OAP C40 H40 single OAP C41 C42 single OAP C41 H41 single OAP C42 C43 double OAP C42 H42 single OAP C43 H43 single OAP N21 C21 single OAP N21 HN2 single OAP C21 C22 single OAP C21 O21 double OAP C22 C23 single OAP C22 H221 single OAP C22 H222 single OAP C23 C24 single OAP C23 H231 single OAP C23 H232 single OAP C24 C25 single OAP C24 H241 single OAP C24 H242 single OAP C25 C26 single OAP C25 H251 single OAP C25 H252 single OAP C26 C27 single OAP C26 H261 single OAP C26 H262 single OAP C27 C28 single OAP C27 H271 single OAP C27 H272 single OAP C28 C50 double OAP C28 C54 single OAP C50 C51 single OAP C50 H50 single OAP C51 C52 double OAP C51 H51 single OAP C52 C53 single OAP C52 H52 single OAP C53 C54 double OAP C53 H53 single OAP C54 H54 single # data_comp_OAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OAR OH1 O . 0.000 OAR N1 N . 0.000 OAR N2 N . 0.000 OAR N3 N . 0.000 OAR N4 N . 0.000 OAR C1 C . 0.000 OAR C2 C . 0.000 OAR C3 C . 0.000 OAR C4 C . 0.000 OAR C5 C . 0.000 OAR C6 C . 0.000 OAR HO1 H . 0.000 OAR HN11 H . 0.000 OAR HN12 H . 0.000 OAR HN2 H . 0.000 OAR HN3 H . 0.000 OAR HN41 H . 0.000 OAR HN42 H . 0.000 OAR H1 H . 0.000 OAR H21 H . 0.000 OAR H22 H . 0.000 OAR H31 H . 0.000 OAR H32 H . 0.000 OAR H41 H . 0.000 OAR H42 H . 0.000 OAR H61 H . 0.000 OAR H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OAR OH1 C6 single OAR OH1 HO1 single OAR N1 C1 single OAR N1 HN11 single OAR N1 HN12 single OAR N2 C4 single OAR N2 C5 single OAR N2 HN2 single OAR N3 C5 double OAR N3 HN3 single OAR N4 C5 single OAR N4 HN41 single OAR N4 HN42 single OAR C1 C2 single OAR C1 C6 single OAR C1 H1 single OAR C2 C3 single OAR C2 H21 single OAR C2 H22 single OAR C3 C4 single OAR C3 H31 single OAR C3 H32 single OAR C4 H41 single OAR C4 H42 single OAR C6 H61 single OAR C6 H62 single # data_comp_OBN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OBN C1 C . 0.000 OBN C2 C . 0.000 OBN C3 C . 0.000 OBN C4 C . 0.000 OBN C5 C . 0.000 OBN C6 C . 0.000 OBN C7 C . 0.000 OBN C8 C . 0.000 OBN C9 C . 0.000 OBN C10 C . 0.000 OBN C11 C . 0.000 OBN C12 C . 0.000 OBN C13 C . 0.000 OBN C14 C . 0.000 OBN C15 C . 0.000 OBN C16 C . 0.000 OBN C17 C . 0.000 OBN C18 C . 0.000 OBN C19 C . 0.000 OBN C20 C . 0.000 OBN C21 C . 0.000 OBN C22 C . 0.000 OBN C23 C . 0.000 OBN 'C1'' C . 0.000 OBN 'C2'' C . 0.000 OBN 'C3'' C . 0.000 OBN 'C4'' C . 0.000 OBN 'C5'' C . 0.000 OBN 'C6'' C . 0.000 OBN O1 O . 0.000 OBN O3 O . 0.000 OBN O5 O . 0.000 OBN O11 O . 0.000 OBN O14 O . 0.000 OBN O19 O . 0.000 OBN O21 O . 0.000 OBN O23 O . 0.000 OBN 'O2'' O . 0.000 OBN 'O3'' O . 0.000 OBN 'O4'' O . 0.000 OBN 'O5'' O . 0.000 OBN H1 H . 0.000 OBN H21 H . 0.000 OBN H22 H . 0.000 OBN H3 H . 0.000 OBN H41 H . 0.000 OBN H42 H . 0.000 OBN H61 H . 0.000 OBN H62 H . 0.000 OBN H71 H . 0.000 OBN H72 H . 0.000 OBN H8 H . 0.000 OBN H9 H . 0.000 OBN H11 H . 0.000 OBN H121 H . 0.000 OBN H122 H . 0.000 OBN H151 H . 0.000 OBN H152 H . 0.000 OBN H161 H . 0.000 OBN H162 H . 0.000 OBN H17 H . 0.000 OBN H181 H . 0.000 OBN H182 H . 0.000 OBN H183 H . 0.000 OBN H191 H . 0.000 OBN H192 H . 0.000 OBN H211 H . 0.000 OBN H212 H . 0.000 OBN H_22 H . 0.000 OBN 'H1'' H . 0.000 OBN 'H2'' H . 0.000 OBN 'H3'' H . 0.000 OBN 'H4'' H . 0.000 OBN 'H5'' H . 0.000 OBN 'H6'1' H . 0.000 OBN 'H6'2' H . 0.000 OBN 'H6'3' H . 0.000 OBN HO1 H . 0.000 OBN HO5 H . 0.000 OBN HOE H . 0.000 OBN HOF H . 0.000 OBN HON H . 0.000 OBN 'HO2'' H . 0.000 OBN 'HO3'' H . 0.000 OBN 'HO4'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OBN C1 C2 single OBN C1 C10 single OBN C1 O1 single OBN C1 H1 single OBN C2 C3 single OBN C2 H21 single OBN C2 H22 single OBN C3 C4 single OBN C3 O3 single OBN C3 H3 single OBN C4 C5 single OBN C4 H41 single OBN C4 H42 single OBN C5 C6 single OBN C5 C10 single OBN C5 O5 single OBN C6 C7 single OBN C6 H61 single OBN C6 H62 single OBN C7 C8 single OBN C7 H71 single OBN C7 H72 single OBN C8 C9 single OBN C8 C14 single OBN C8 H8 single OBN C9 C10 single OBN C9 C11 single OBN C9 H9 single OBN C10 C19 single OBN C11 C12 single OBN C11 O11 single OBN C11 H11 single OBN C12 C13 single OBN C12 H121 single OBN C12 H122 single OBN C13 C14 single OBN C13 C17 single OBN C13 C18 single OBN C14 C15 single OBN C14 O14 single OBN C15 C16 single OBN C15 H151 single OBN C15 H152 single OBN C16 C17 single OBN C16 H161 single OBN C16 H162 single OBN C17 C20 single OBN C17 H17 single OBN C18 H181 single OBN C18 H182 single OBN C18 H183 single OBN C19 O19 single OBN C19 H191 single OBN C19 H192 single OBN C20 C21 single OBN C20 C22 double OBN C21 O21 single OBN C21 H211 single OBN C21 H212 single OBN C22 C23 single OBN C22 H_22 single OBN C23 O21 single OBN C23 O23 double OBN 'C1'' 'C2'' single OBN 'C1'' O3 single OBN 'C1'' 'O5'' single OBN 'C1'' 'H1'' single OBN 'C2'' 'C3'' single OBN 'C2'' 'O2'' single OBN 'C2'' 'H2'' single OBN 'C3'' 'C4'' single OBN 'C3'' 'O3'' single OBN 'C3'' 'H3'' single OBN 'C4'' 'C5'' single OBN 'C4'' 'O4'' single OBN 'C4'' 'H4'' single OBN 'C5'' 'C6'' single OBN 'C5'' 'O5'' single OBN 'C5'' 'H5'' single OBN 'C6'' 'H6'1' single OBN 'C6'' 'H6'2' single OBN 'C6'' 'H6'3' single OBN O1 HO1 single OBN O5 HO5 single OBN O11 HOE single OBN O14 HOF single OBN O19 HON single OBN 'O2'' 'HO2'' single OBN 'O3'' 'HO3'' single OBN 'O4'' 'HO4'' single # data_comp_OC1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OC1 CA CA . 2.000 OC1 O1 O . 0.000 OC1 HO11 H . 0.000 OC1 HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OC1 CA O1 single OC1 O1 HO11 single OC1 O1 HO12 single # data_comp_OC2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OC2 CA CA . 2.000 OC2 O1 O . 0.000 OC2 O2 O . 0.000 OC2 HO11 H . 0.000 OC2 HO12 H . 0.000 OC2 HO13 H . 0.000 OC2 HO14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OC2 CA O1 single OC2 CA O2 single OC2 O1 HO11 single OC2 O1 HO12 single OC2 O2 HO13 single OC2 O2 HO14 single # data_comp_OC4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OC4 CA CA . 2.000 OC4 O1 O . 0.000 OC4 O2 O . 0.000 OC4 O3 O . 0.000 OC4 O4 O . 0.000 OC4 HO11 H . 0.000 OC4 HO12 H . 0.000 OC4 HO21 H . 0.000 OC4 HO22 H . 0.000 OC4 HO31 H . 0.000 OC4 HO32 H . 0.000 OC4 HO41 H . 0.000 OC4 HO42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OC4 CA O1 single OC4 CA O2 single OC4 CA O3 single OC4 CA O4 single OC4 O1 HO11 single OC4 O1 HO12 single OC4 O2 HO21 single OC4 O2 HO22 single OC4 O3 HO31 single OC4 O3 HO32 single OC4 O4 HO41 single OC4 O4 HO42 single # data_comp_OC5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OC5 CA CA . 2.000 OC5 O1 O . 0.000 OC5 O2 O . 0.000 OC5 O3 O . 0.000 OC5 O4 O . 0.000 OC5 O5 O . 0.000 OC5 HO11 H . 0.000 OC5 HO12 H . 0.000 OC5 HO21 H . 0.000 OC5 HO22 H . 0.000 OC5 HO31 H . 0.000 OC5 HO32 H . 0.000 OC5 HO41 H . 0.000 OC5 HO42 H . 0.000 OC5 HO51 H . 0.000 OC5 HO52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OC5 CA O1 single OC5 CA O2 single OC5 CA O3 single OC5 CA O4 single OC5 CA O5 single OC5 O1 HO11 single OC5 O1 HO12 single OC5 O2 HO21 single OC5 O2 HO22 single OC5 O3 HO31 single OC5 O3 HO32 single OC5 O4 HO41 single OC5 O4 HO42 single OC5 O5 HO51 single OC5 O5 HO52 single # data_comp_OC6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OC6 CA CA . 2.000 OC6 O1 O . 0.000 OC6 O2 O . 0.000 OC6 O3 O . 0.000 OC6 O4 O . 0.000 OC6 O5 O . 0.000 OC6 O6 O . 0.000 OC6 HO11 H . 0.000 OC6 HO12 H . 0.000 OC6 HO21 H . 0.000 OC6 HO22 H . 0.000 OC6 HO31 H . 0.000 OC6 HO32 H . 0.000 OC6 HO41 H . 0.000 OC6 HO42 H . 0.000 OC6 HO51 H . 0.000 OC6 HO52 H . 0.000 OC6 HO61 H . 0.000 OC6 HO62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OC6 CA O1 single OC6 CA O2 single OC6 CA O3 single OC6 CA O4 single OC6 CA O5 single OC6 CA O6 single OC6 O1 HO11 single OC6 O1 HO12 single OC6 O2 HO21 single OC6 O2 HO22 single OC6 O3 HO31 single OC6 O3 HO32 single OC6 O4 HO41 single OC6 O4 HO42 single OC6 O5 HO51 single OC6 O5 HO52 single OC6 O6 HO61 single OC6 O6 HO62 single # data_comp_OC7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OC7 CA CA . 2.000 OC7 O1 O . 0.000 OC7 O2 O . 0.000 OC7 O3 O . 0.000 OC7 O4 O . 0.000 OC7 O5 O . 0.000 OC7 O6 O . 0.000 OC7 O7 O . 0.000 OC7 HO11 H . 0.000 OC7 HO12 H . 0.000 OC7 HO21 H . 0.000 OC7 HO22 H . 0.000 OC7 HO31 H . 0.000 OC7 HO32 H . 0.000 OC7 HO41 H . 0.000 OC7 HO42 H . 0.000 OC7 HO51 H . 0.000 OC7 HO52 H . 0.000 OC7 HO61 H . 0.000 OC7 HO62 H . 0.000 OC7 HO71 H . 0.000 OC7 HO72 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OC7 CA O1 single OC7 CA O2 single OC7 CA O3 single OC7 CA O4 single OC7 CA O5 single OC7 CA O6 single OC7 CA O7 single OC7 O1 HO11 single OC7 O1 HO12 single OC7 O2 HO21 single OC7 O2 HO22 single OC7 O3 HO31 single OC7 O3 HO32 single OC7 O4 HO41 single OC7 O4 HO42 single OC7 O5 HO51 single OC7 O5 HO52 single OC7 O6 HO61 single OC7 O6 HO62 single OC7 O7 HO71 single OC7 O7 HO72 single # data_comp_OCL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OCL CO CO . 2.000 OCL O1 O . 0.000 OCL HO11 H . 0.000 OCL HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OCL CO O1 single OCL O1 HO11 single OCL O1 HO12 single # data_comp_OCM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OCM CO CO . 2.000 OCM O1 O . 0.000 OCM O2 O . 0.000 OCM O3 O . 0.000 OCM HO11 H . 0.000 OCM HO12 H . 0.000 OCM HO21 H . 0.000 OCM HO22 H . 0.000 OCM HO31 H . 0.000 OCM HO32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OCM CO O1 single OCM CO O2 single OCM CO O3 single OCM O1 HO11 single OCM O1 HO12 single OCM O2 HO21 single OCM O2 HO22 single OCM O3 HO31 single OCM O3 HO32 single # data_comp_OCN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OCN CO CO . 2.000 OCN O1 O . 0.000 OCN O2 O . 0.000 OCN HO11 H . 0.000 OCN HO12 H . 0.000 OCN HO13 H . 0.000 OCN HO14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OCN CO O1 single OCN CO O2 single OCN O1 HO11 single OCN O1 HO12 single OCN O2 HO13 single OCN O2 HO14 single # data_comp_OCO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OCO CO CO . 3.000 OCO O1 O . 0.000 OCO O2 O . 0.000 OCO O3 O . 0.000 OCO O4 O . 0.000 OCO O5 O . 0.000 OCO O6 O . 0.000 OCO HO11 H . 0.000 OCO HO12 H . 0.000 OCO HO21 H . 0.000 OCO HO22 H . 0.000 OCO HO31 H . 0.000 OCO HO32 H . 0.000 OCO HO41 H . 0.000 OCO HO42 H . 0.000 OCO HO51 H . 0.000 OCO HO52 H . 0.000 OCO HO61 H . 0.000 OCO HO62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OCO CO O1 single OCO CO O2 single OCO CO O3 single OCO CO O4 single OCO CO O5 single OCO CO O6 single OCO O1 HO11 single OCO O1 HO12 single OCO O2 HO21 single OCO O2 HO22 single OCO O3 HO31 single OCO O3 HO32 single OCO O4 HO41 single OCO O4 HO42 single OCO O5 HO51 single OCO O5 HO52 single OCO O6 HO61 single OCO O6 HO62 single # data_comp_OCP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OCP P1 P . 0.000 OCP O1 O . 0.000 OCP O2 O . 0.000 OCP O4 O . 0.000 OCP O5 O . 0.000 OCP O6 O . 0.000 OCP O3 O . 0.000 OCP O7 O . 0.000 OCP C1 C . 0.000 OCP C2 C . 0.000 OCP C3 C . 0.000 OCP C4 C . 0.000 OCP C5 C . 0.000 OCP C6 C . 0.000 OCP C7 C . 0.000 OCP C8 C . 0.000 OCP C9 C . 0.000 OCP C10 C . 0.000 OCP C11 C . 0.000 OCP C12 C . 0.000 OCP N1 N . 0.000 OCP C13 C . 0.000 OCP C14 C . 0.000 OCP C15 C . 0.000 OCP C16 C . 0.000 OCP C17 C . 0.000 OCP C18 C . 0.000 OCP C19 C . 0.000 OCP C20 C . 0.000 OCP C22 C . 0.000 OCP N2 N . 0.000 OCP C23 C . 0.000 OCP C24 C . 0.000 OCP C25 C . 0.000 OCP C26 C . 0.000 OCP C27 C . 0.000 OCP C28 C . 0.000 OCP C29 C . 0.000 OCP C30 C . 0.000 OCP HO2 H . 0.000 OCP H11 H . 0.000 OCP H12 H . 0.000 OCP H2 H . 0.000 OCP H31 H . 0.000 OCP H32 H . 0.000 OCP H41 H . 0.000 OCP H42 H . 0.000 OCP H51 H . 0.000 OCP H52 H . 0.000 OCP H61 H . 0.000 OCP H62 H . 0.000 OCP H71 H . 0.000 OCP H72 H . 0.000 OCP H81 H . 0.000 OCP H82 H . 0.000 OCP H91 H . 0.000 OCP H92 H . 0.000 OCP H101 H . 0.000 OCP H102 H . 0.000 OCP H111 H . 0.000 OCP H112 H . 0.000 OCP H113 H . 0.000 OCP HN1 H . 0.000 OCP H131 H . 0.000 OCP H132 H . 0.000 OCP H141 H . 0.000 OCP H142 H . 0.000 OCP H151 H . 0.000 OCP H152 H . 0.000 OCP H161 H . 0.000 OCP H162 H . 0.000 OCP H171 H . 0.000 OCP H172 H . 0.000 OCP H181 H . 0.000 OCP H182 H . 0.000 OCP H191 H . 0.000 OCP H192 H . 0.000 OCP H201 H . 0.000 OCP H202 H . 0.000 OCP H203 H . 0.000 OCP HN2 H . 0.000 OCP H231 H . 0.000 OCP H232 H . 0.000 OCP H241 H . 0.000 OCP H242 H . 0.000 OCP H251 H . 0.000 OCP H252 H . 0.000 OCP H261 H . 0.000 OCP H262 H . 0.000 OCP H271 H . 0.000 OCP H272 H . 0.000 OCP H281 H . 0.000 OCP H282 H . 0.000 OCP H291 H . 0.000 OCP H292 H . 0.000 OCP H301 H . 0.000 OCP H302 H . 0.000 OCP H303 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OCP P1 O1 single OCP P1 O2 single OCP P1 O4 double OCP P1 C4 single OCP O1 C1 single OCP O2 HO2 single OCP O5 C2 single OCP O5 C22 single OCP O6 C22 double OCP O3 C3 single OCP O3 C12 single OCP O7 C12 double OCP C1 C2 single OCP C1 H11 single OCP C1 H12 single OCP C2 C3 single OCP C2 H2 single OCP C3 H31 single OCP C3 H32 single OCP C4 C5 single OCP C4 H41 single OCP C4 H42 single OCP C5 C6 single OCP C5 H51 single OCP C5 H52 single OCP C6 C7 single OCP C6 H61 single OCP C6 H62 single OCP C7 C8 single OCP C7 H71 single OCP C7 H72 single OCP C8 C9 single OCP C8 H81 single OCP C8 H82 single OCP C9 C10 single OCP C9 H91 single OCP C9 H92 single OCP C10 C11 single OCP C10 H101 single OCP C10 H102 single OCP C11 H111 single OCP C11 H112 single OCP C11 H113 single OCP C12 N1 single OCP N1 C13 single OCP N1 HN1 single OCP C13 C14 single OCP C13 H131 single OCP C13 H132 single OCP C14 C15 single OCP C14 H141 single OCP C14 H142 single OCP C15 C16 single OCP C15 H151 single OCP C15 H152 single OCP C16 C17 single OCP C16 H161 single OCP C16 H162 single OCP C17 C18 single OCP C17 H171 single OCP C17 H172 single OCP C18 C19 single OCP C18 H181 single OCP C18 H182 single OCP C19 C20 single OCP C19 H191 single OCP C19 H192 single OCP C20 H201 single OCP C20 H202 single OCP C20 H203 single OCP C22 N2 single OCP N2 C23 single OCP N2 HN2 single OCP C23 C24 single OCP C23 H231 single OCP C23 H232 single OCP C24 C25 single OCP C24 H241 single OCP C24 H242 single OCP C25 C26 single OCP C25 H251 single OCP C25 H252 single OCP C26 C27 single OCP C26 H261 single OCP C26 H262 single OCP C27 C28 single OCP C27 H271 single OCP C27 H272 single OCP C28 C29 single OCP C28 H281 single OCP C28 H282 single OCP C29 C30 single OCP C29 H291 single OCP C29 H292 single OCP C30 H301 single OCP C30 H302 single OCP C30 H303 single # data_comp_OCT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OCT C1 C . 0.000 OCT C2 C . 0.000 OCT C3 C . 0.000 OCT C4 C . 0.000 OCT C5 C . 0.000 OCT C6 C . 0.000 OCT C7 C . 0.000 OCT C8 C . 0.000 OCT H11 H . 0.000 OCT H12 H . 0.000 OCT H13 H . 0.000 OCT H21 H . 0.000 OCT H22 H . 0.000 OCT H31 H . 0.000 OCT H32 H . 0.000 OCT H41 H . 0.000 OCT H42 H . 0.000 OCT H51 H . 0.000 OCT H52 H . 0.000 OCT H61 H . 0.000 OCT H62 H . 0.000 OCT H71 H . 0.000 OCT H72 H . 0.000 OCT H81 H . 0.000 OCT H82 H . 0.000 OCT H83 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OCT C1 C2 single OCT C1 H11 single OCT C1 H12 single OCT C1 H13 single OCT C2 C3 single OCT C2 H21 single OCT C2 H22 single OCT C3 C4 single OCT C3 H31 single OCT C3 H32 single OCT C4 C5 single OCT C4 H41 single OCT C4 H42 single OCT C5 C6 single OCT C5 H51 single OCT C5 H52 single OCT C6 C7 single OCT C6 H61 single OCT C6 H62 single OCT C7 C8 single OCT C7 H71 single OCT C7 H72 single OCT C8 H81 single OCT C8 H82 single OCT C8 H83 single # data_comp_OCY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OCY N N . 0.000 OCY CA C . 0.000 OCY CB C . 0.000 OCY SG S . 0.000 OCY CD C . 0.000 OCY CE C . 0.000 OCY OZ O . 0.000 OCY C C . 0.000 OCY O O . 0.000 OCY OXT O . 0.000 OCY HN1 H . 0.000 OCY HN2 H . 0.000 OCY HA H . 0.000 OCY HB1 H . 0.000 OCY HB2 H . 0.000 OCY HD1 H . 0.000 OCY HD2 H . 0.000 OCY HE1 H . 0.000 OCY HE2 H . 0.000 OCY HOZ H . 0.000 OCY HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OCY N CA single OCY N HN1 single OCY N HN2 single OCY CA CB single OCY CA C single OCY CA HA single OCY CB SG single OCY CB HB1 single OCY CB HB2 single OCY SG CD single OCY CD CE single OCY CD HD1 single OCY CD HD2 single OCY CE OZ single OCY CE HE1 single OCY CE HE2 single OCY OZ HOZ single OCY C O double OCY C OXT single OCY OXT HXT single # data_comp_ODS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ODS N1 N . 0.000 ODS C C . 0.000 ODS O O . 0.000 ODS C2 C . 0.000 ODS C3 C . 0.000 ODS N4 N . 0.000 ODS CM C . 0.000 ODS C5 C . 0.000 ODS C6 C . 0.000 ODS H21 H . 0.000 ODS H22 H . 0.000 ODS H31 H . 0.000 ODS H32 H . 0.000 ODS HM1 H . 0.000 ODS HM2 H . 0.000 ODS HM3 H . 0.000 ODS H51 H . 0.000 ODS H52 H . 0.000 ODS H61 H . 0.000 ODS H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ODS N1 C2 single ODS N1 C6 single ODS N1 C single ODS C O double ODS C2 C3 single ODS C2 H21 single ODS C2 H22 single ODS C3 N4 single ODS C3 H31 single ODS C3 H32 single ODS N4 C5 single ODS N4 CM single ODS CM HM1 single ODS CM HM2 single ODS CM HM3 single ODS C5 C6 single ODS C5 H51 single ODS C5 H52 single ODS C6 H61 single ODS C6 H62 single # data_comp_OET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OET C1 C . 0.000 OET C2 C . 0.000 OET H11 H . 0.000 OET H12 H . 0.000 OET H21 H . 0.000 OET H22 H . 0.000 OET H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OET C1 C2 single OET C1 H11 single OET C1 H12 single OET C2 H21 single OET C2 H22 single OET C2 H23 single # data_comp_OF1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OF1 FE FE . 2.000 OF1 O1 O . 0.000 OF1 HO11 H . 0.000 OF1 HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OF1 FE O1 single OF1 O1 HO11 single OF1 O1 HO12 single # data_comp_OFO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OFO FE1 FE . 0.000 OFO O O . 0.000 OFO FE2 FE . 0.000 OFO OH O . 0.000 OFO HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OFO FE1 O single OFO O FE2 single OFO FE2 OH single OFO OH HO single # data_comp_OHE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OHE C1 C . 0.000 OHE C2 C . 0.000 OHE O O . 0.000 OHE H11 H . 0.000 OHE H12 H . 0.000 OHE H21 H . 0.000 OHE H22 H . 0.000 OHE HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OHE C1 C2 single OHE C1 H11 single OHE C1 H12 single OHE C2 O single OHE C2 H21 single OHE C2 H22 single OHE O HO single # data_comp_OHO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OHO N N . 0.000 OHO C C . 0.000 OHO O O . 0.000 OHO OXT O . 0.000 OHO C1 C . 0.000 OHO C2 C . 0.000 OHO C3 C . 0.000 OHO C4 C . 0.000 OHO C5 C . 0.000 OHO C6 C . 0.000 OHO HN H . 0.000 OHO HXT H . 0.000 OHO H1 H . 0.000 OHO H21 H . 0.000 OHO H22 H . 0.000 OHO H31 H . 0.000 OHO H32 H . 0.000 OHO H41 H . 0.000 OHO H42 H . 0.000 OHO H51 H . 0.000 OHO H52 H . 0.000 OHO H61 H . 0.000 OHO H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OHO N C single OHO N C1 single OHO N HN single OHO C O double OHO C OXT single OHO OXT HXT single OHO C1 C2 single OHO C1 C6 single OHO C1 H1 single OHO C2 C3 single OHO C2 H21 single OHO C2 H22 single OHO C3 C4 single OHO C3 H31 single OHO C3 H32 single OHO C4 C5 single OHO C4 H41 single OHO C4 H42 single OHO C5 C6 single OHO C5 H51 single OHO C5 H52 single OHO C6 H61 single OHO C6 H62 single # data_comp_OHT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OHT C10 C . 0.000 OHT C9 C . 0.000 OHT C8 C . 0.000 OHT C11 C . 0.000 OHT C16 C . 0.000 OHT C15 C . 0.000 OHT C14 C . 0.000 OHT C13 C . 0.000 OHT C12 C . 0.000 OHT C7 C . 0.000 OHT C1 C . 0.000 OHT C2 C . 0.000 OHT C3 C . 0.000 OHT C4 C . 0.000 OHT O4 O . 0.000 OHT C5 C . 0.000 OHT C6 C . 0.000 OHT C17 C . 0.000 OHT C18 C . 0.000 OHT C19 C . 0.000 OHT C20 C . 0.000 OHT O20 O . 0.000 OHT C23 C . 0.000 OHT C24 C . 0.000 OHT N24 N . 0.000 OHT C25 C . 0.000 OHT C26 C . 0.000 OHT C21 C . 0.000 OHT C22 C . 0.000 OHT H101 H . 0.000 OHT H102 H . 0.000 OHT H103 H . 0.000 OHT H91 H . 0.000 OHT H92 H . 0.000 OHT H16 H . 0.000 OHT H15 H . 0.000 OHT H14 H . 0.000 OHT H13 H . 0.000 OHT H12 H . 0.000 OHT H2 H . 0.000 OHT H3 H . 0.000 OHT HO4 H . 0.000 OHT H5 H . 0.000 OHT H6 H . 0.000 OHT H18 H . 0.000 OHT H19 H . 0.000 OHT H231 H . 0.000 OHT H232 H . 0.000 OHT H241 H . 0.000 OHT H242 H . 0.000 OHT H251 H . 0.000 OHT H252 H . 0.000 OHT H253 H . 0.000 OHT H261 H . 0.000 OHT H262 H . 0.000 OHT H263 H . 0.000 OHT H21 H . 0.000 OHT H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OHT C10 C9 single OHT C10 H101 single OHT C10 H102 single OHT C10 H103 single OHT C9 C8 single OHT C9 H91 single OHT C9 H92 single OHT C8 C11 single OHT C8 C7 double OHT C11 C16 single OHT C11 C12 double OHT C16 C15 double OHT C16 H16 single OHT C15 C14 single OHT C15 H15 single OHT C14 C13 double OHT C14 H14 single OHT C13 C12 single OHT C13 H13 single OHT C12 H12 single OHT C7 C1 single OHT C7 C17 single OHT C1 C2 single OHT C1 C6 double OHT C2 C3 double OHT C2 H2 single OHT C3 C4 single OHT C3 H3 single OHT C4 O4 single OHT C4 C5 double OHT O4 HO4 single OHT C5 C6 single OHT C5 H5 single OHT C6 H6 single OHT C17 C18 double OHT C17 C22 single OHT C18 C19 single OHT C18 H18 single OHT C19 C20 double OHT C19 H19 single OHT C20 O20 single OHT C20 C21 single OHT O20 C23 single OHT C23 C24 single OHT C23 H231 single OHT C23 H232 single OHT C24 N24 single OHT C24 H241 single OHT C24 H242 single OHT N24 C25 single OHT N24 C26 single OHT C25 H251 single OHT C25 H252 single OHT C25 H253 single OHT C26 H261 single OHT C26 H262 single OHT C26 H263 single OHT C21 C22 double OHT C21 H21 single OHT C22 H22 single # data_comp_OIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OIC N N . 0.000 OIC CA C . 0.000 OIC C C . 0.000 OIC O O . 0.000 OIC OXT O . 0.000 OIC CB C . 0.000 OIC CG C . 0.000 OIC CD C . 0.000 OIC C4 C . 0.000 OIC C5 C . 0.000 OIC C6 C . 0.000 OIC C7 C . 0.000 OIC HN H . 0.000 OIC HA H . 0.000 OIC HXT H . 0.000 OIC HB1 H . 0.000 OIC HB2 H . 0.000 OIC HG H . 0.000 OIC HD H . 0.000 OIC H41 H . 0.000 OIC H42 H . 0.000 OIC H51 H . 0.000 OIC H52 H . 0.000 OIC H61 H . 0.000 OIC H62 H . 0.000 OIC H71 H . 0.000 OIC H72 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OIC N CA single OIC N CD single OIC N HN single OIC CA CB single OIC CA C single OIC CA HA single OIC C O double OIC C OXT single OIC OXT HXT single OIC CB CG single OIC CB HB1 single OIC CB HB2 single OIC CG CD single OIC CG C4 single OIC CG HG single OIC CD C7 single OIC CD HD single OIC C4 C5 single OIC C4 H41 single OIC C4 H42 single OIC C5 C6 single OIC C5 H51 single OIC C5 H52 single OIC C6 C7 single OIC C6 H61 single OIC C6 H62 single OIC C7 H71 single OIC C7 H72 single # data_comp_OIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OIP P P . 0.000 OIP O1P O . 0.000 OIP O2P O . 0.000 OIP O3P O . 0.000 OIP O5* O . 0.000 OIP C5* C . 0.000 OIP C4* C . 0.000 OIP O4* O . 0.000 OIP C3* C . 0.000 OIP O3* O . 0.000 OIP C2* C . 0.000 OIP C1* C . 0.000 OIP N9 N . 0.000 OIP C8 C . 0.000 OIP N7 N . 0.000 OIP C5 C . 0.000 OIP C6 C . 0.000 OIP O6 O . 0.000 OIP N1 N . 0.000 OIP C2 C . 0.000 OIP N3 N . 0.000 OIP C4 C . 0.000 OIP H2 H . 0.000 OIP H8 H . 0.000 OIP HN1 H . 0.000 OIP H1* H . 0.000 OIP H2*1 H . 0.000 OIP H2*2 H . 0.000 OIP H3* H . 0.000 OIP H4* H . 0.000 OIP H5*1 H . 0.000 OIP H5*2 H . 0.000 OIP HO3* H . 0.000 OIP HOP2 H . 0.000 OIP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OIP P O1P double OIP P O2P single OIP P O3P single OIP P O5* single OIP O2P HOP2 single OIP O3P HOP3 single OIP O5* C5* single OIP C5* C4* single OIP C5* H5*1 single OIP C5* H5*2 single OIP C4* O4* single OIP C4* C3* single OIP C4* H4* single OIP O4* C1* single OIP C3* O3* single OIP C3* C2* single OIP C3* H3* single OIP O3* HO3* single OIP C2* C1* single OIP C2* H2*1 single OIP C2* H2*2 single OIP C1* N9 single OIP C1* H1* single OIP N9 C8 single OIP N9 C4 single OIP C8 N7 double OIP C8 H8 single OIP N7 C5 single OIP C5 C6 single OIP C5 C4 double OIP C6 O6 double OIP C6 N1 single OIP N1 C2 single OIP N1 HN1 single OIP C2 N3 double OIP C2 H2 single OIP N3 C4 single # data_comp_OLE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OLE ON O . 0.000 OLE CA C . 0.000 OLE C C . 0.000 OLE O O . 0.000 OLE CB C . 0.000 OLE CG C . 0.000 OLE CD1 C . 0.000 OLE CD2 C . 0.000 OLE OXT O . 0.000 OLE HO H . 0.000 OLE HA H . 0.000 OLE HB1 H . 0.000 OLE HB2 H . 0.000 OLE HG H . 0.000 OLE HD11 H . 0.000 OLE HD12 H . 0.000 OLE HD13 H . 0.000 OLE HD21 H . 0.000 OLE HD22 H . 0.000 OLE HD23 H . 0.000 OLE HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OLE ON CA single OLE ON HO single OLE CA C single OLE CA CB single OLE CA HA single OLE C O double OLE C OXT single OLE CB CG single OLE CB HB1 single OLE CB HB2 single OLE CG CD1 single OLE CG CD2 single OLE CG HG single OLE CD1 HD11 single OLE CD1 HD12 single OLE CD1 HD13 single OLE CD2 HD21 single OLE CD2 HD22 single OLE CD2 HD23 single OLE OXT HXT single # data_comp_OLI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OLI C1 C . 0.000 OLI O1 O . 0.000 OLI O2 O . 0.000 OLI C2 C . 0.000 OLI C3 C . 0.000 OLI C4 C . 0.000 OLI C5 C . 0.000 OLI C6 C . 0.000 OLI C7 C . 0.000 OLI C8 C . 0.000 OLI C9 C . 0.000 OLI C10 C . 0.000 OLI C11 C . 0.000 OLI C12 C . 0.000 OLI C13 C . 0.000 OLI C14 C . 0.000 OLI C15 C . 0.000 OLI C16 C . 0.000 OLI C17 C . 0.000 OLI C18 C . 0.000 OLI HO2 H . 0.000 OLI H21 H . 0.000 OLI H22 H . 0.000 OLI H31 H . 0.000 OLI H32 H . 0.000 OLI H41 H . 0.000 OLI H42 H . 0.000 OLI H51 H . 0.000 OLI H52 H . 0.000 OLI H61 H . 0.000 OLI H62 H . 0.000 OLI H71 H . 0.000 OLI H72 H . 0.000 OLI H81 H . 0.000 OLI H82 H . 0.000 OLI H9 H . 0.000 OLI H10 H . 0.000 OLI H111 H . 0.000 OLI H112 H . 0.000 OLI H121 H . 0.000 OLI H122 H . 0.000 OLI H131 H . 0.000 OLI H132 H . 0.000 OLI H141 H . 0.000 OLI H142 H . 0.000 OLI H151 H . 0.000 OLI H152 H . 0.000 OLI H161 H . 0.000 OLI H162 H . 0.000 OLI H171 H . 0.000 OLI H172 H . 0.000 OLI H181 H . 0.000 OLI H182 H . 0.000 OLI H183 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OLI C1 C2 single OLI C1 O1 double OLI C1 O2 single OLI O2 HO2 single OLI C2 C3 single OLI C2 H21 single OLI C2 H22 single OLI C3 C4 single OLI C3 H31 single OLI C3 H32 single OLI C4 C5 single OLI C4 H41 single OLI C4 H42 single OLI C5 C6 single OLI C5 H51 single OLI C5 H52 single OLI C6 C7 single OLI C6 H61 single OLI C6 H62 single OLI C7 C8 single OLI C7 H71 single OLI C7 H72 single OLI C8 C9 single OLI C8 H81 single OLI C8 H82 single OLI C9 C10 double OLI C9 H9 single OLI C10 C11 single OLI C10 H10 single OLI C11 C12 single OLI C11 H111 single OLI C11 H112 single OLI C12 C13 single OLI C12 H121 single OLI C12 H122 single OLI C13 C14 single OLI C13 H131 single OLI C13 H132 single OLI C14 C15 single OLI C14 H141 single OLI C14 H142 single OLI C15 C16 single OLI C15 H151 single OLI C15 H152 single OLI C16 C17 single OLI C16 H161 single OLI C16 H162 single OLI C17 C18 single OLI C17 H171 single OLI C17 H172 single OLI C18 H181 single OLI C18 H182 single OLI C18 H183 single # data_comp_OLO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OLO N N . 0.000 OLO C C . 0.000 OLO N1 N . 0.000 OLO C3A C . 0.000 OLO C7A C . 0.000 OLO C1 C . 0.000 OLO N2 N . 0.000 OLO C2 C . 0.000 OLO N3 N . 0.000 OLO C3 C . 0.000 OLO N4 N . 0.000 OLO C4 C . 0.000 OLO C5 C . 0.000 OLO O O . 0.000 OLO N5 N . 0.000 OLO C6 C . 0.000 OLO C7 C . 0.000 OLO C8 C . 0.000 OLO C9 C . 0.000 OLO C10 C . 0.000 OLO C11 C . 0.000 OLO C12 C . 0.000 OLO H H . 0.000 OLO H31 H . 0.000 OLO H32 H . 0.000 OLO H33 H . 0.000 OLO HN4 H . 0.000 OLO H41 H . 0.000 OLO H42 H . 0.000 OLO H51 H . 0.000 OLO H52 H . 0.000 OLO HO H . 0.000 OLO HN5 H . 0.000 OLO H61 H . 0.000 OLO H62 H . 0.000 OLO H7 H . 0.000 OLO H8 H . 0.000 OLO H9 H . 0.000 OLO H10 H . 0.000 OLO H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OLO N C single OLO N C7A single OLO N C3 single OLO C N1 double OLO C H single OLO N1 C3A single OLO C3A C7A double OLO C3A C1 single OLO C7A N3 single OLO C1 N2 double OLO C1 N5 single OLO N2 C2 single OLO C2 N3 double OLO C2 N4 single OLO C3 H31 single OLO C3 H32 single OLO C3 H33 single OLO N4 C4 single OLO N4 HN4 single OLO C4 C5 single OLO C4 H41 single OLO C4 H42 single OLO C5 O single OLO C5 H51 single OLO C5 H52 single OLO O HO single OLO N5 C6 single OLO N5 HN5 single OLO C6 C12 single OLO C6 H61 single OLO C6 H62 single OLO C7 C8 double OLO C7 C12 single OLO C7 H7 single OLO C8 C9 single OLO C8 H8 single OLO C9 C10 double OLO C9 H9 single OLO C10 C11 single OLO C10 H10 single OLO C11 C12 double OLO C11 H11 single # data_comp_OMD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OMD C1 C . 0.000 OMD C2 C . 0.000 OMD 'C1'' C . 0.000 OMD 'C2'' C . 0.000 OMD 'C3'' C . 0.000 OMD 'O3'' O . 0.000 OMD 'C4'' C . 0.000 OMD 'C5'' C . 0.000 OMD 'C6'' C . 0.000 OMD 'O6'' O . 0.000 OMD O1 O . 0.000 OMD O2 O . 0.000 OMD H21 H . 0.000 OMD H22 H . 0.000 OMD 'H2'' H . 0.000 OMD HO3 H . 0.000 OMD 'H4'' H . 0.000 OMD 'H5'' H . 0.000 OMD HO6 H . 0.000 OMD HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OMD C1 C2 single OMD C1 O1 double OMD C1 O2 single OMD C2 'C1'' single OMD C2 H21 single OMD C2 H22 single OMD 'C1'' 'C2'' double OMD 'C1'' 'C6'' single OMD 'C2'' 'C3'' single OMD 'C2'' 'H2'' single OMD 'C3'' 'C4'' double OMD 'C3'' 'O3'' single OMD 'O3'' HO3 single OMD 'C4'' 'C5'' single OMD 'C4'' 'H4'' single OMD 'C5'' 'C6'' double OMD 'C5'' 'H5'' single OMD 'C6'' 'O6'' single OMD 'O6'' HO6 single OMD O2 HO2 single # data_comp_OMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OMP P P . 0.000 OMP O1P O . 0.000 OMP O2P O . 0.000 OMP O3P O . 0.000 OMP O5* O . 0.000 OMP C5* C . 0.000 OMP C4* C . 0.000 OMP O4* O . 0.000 OMP C3* C . 0.000 OMP O3* O . 0.000 OMP C2* C . 0.000 OMP O2* O . 0.000 OMP C1* C . 0.000 OMP N1 N . 0.000 OMP C2 C . 0.000 OMP O2 O . 0.000 OMP N3 N . 0.000 OMP C4 C . 0.000 OMP O4 O . 0.000 OMP C5 C . 0.000 OMP C6 C . 0.000 OMP C7 C . 0.000 OMP O71 O . 0.000 OMP O72 O . 0.000 OMP HOP2 H . 0.000 OMP HOP3 H . 0.000 OMP H1* H . 0.000 OMP H2* H . 0.000 OMP H3* H . 0.000 OMP H4* H . 0.000 OMP HO2* H . 0.000 OMP HO3* H . 0.000 OMP H5*1 H . 0.000 OMP H5*2 H . 0.000 OMP HN3 H . 0.000 OMP H5 H . 0.000 OMP HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OMP P O1P double OMP P O2P single OMP P O3P single OMP P O5* single OMP O2P HOP2 single OMP O3P HOP3 single OMP O5* C5* single OMP C5* C4* single OMP C5* H5*1 single OMP C5* H5*2 single OMP C4* O4* single OMP C4* C3* single OMP C4* H4* single OMP O4* C1* single OMP C3* C2* single OMP C3* O3* single OMP C3* H3* single OMP O3* HO3* single OMP C2* C1* single OMP C2* O2* single OMP C2* H2* single OMP O2* HO2* single OMP C1* N1 single OMP C1* H1* single OMP N1 C2 single OMP N1 C6 single OMP C2 N3 single OMP C2 O2 double OMP N3 C4 single OMP N3 HN3 single OMP C4 C5 single OMP C4 O4 double OMP C5 C6 double OMP C5 H5 single OMP C6 C7 single OMP C7 O71 double OMP C7 O72 single OMP O72 HO7 single # data_comp_OMT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OMT N N . 0.000 OMT CA C . 0.000 OMT CB C . 0.000 OMT CG C . 0.000 OMT SD S . 0.000 OMT CE C . 0.000 OMT C C . 0.000 OMT O O . 0.000 OMT OXT O . 0.000 OMT OD1 O . 0.000 OMT OD2 O . 0.000 OMT HN1 H . 0.000 OMT HN2 H . 0.000 OMT HA H . 0.000 OMT HB1 H . 0.000 OMT HB2 H . 0.000 OMT HG1 H . 0.000 OMT HG2 H . 0.000 OMT HE1 H . 0.000 OMT HE2 H . 0.000 OMT HE3 H . 0.000 OMT HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OMT N CA single OMT N HN1 single OMT N HN2 single OMT CA CB single OMT CA C single OMT CA HA single OMT CB CG single OMT CB HB1 single OMT CB HB2 single OMT CG SD single OMT CG HG1 single OMT CG HG2 single OMT SD CE single OMT SD OD1 double OMT SD OD2 double OMT CE HE1 single OMT CE HE2 single OMT CE HE3 single OMT C O double OMT C OXT single OMT OXT HXT single # data_comp_ONL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ONL N N . 0.000 ONL CA C . 0.000 ONL C C . 0.000 ONL O O . 0.000 ONL OXT O . 0.000 ONL CB C . 0.000 ONL CG C . 0.000 ONL CD C . 0.000 ONL OD O . 0.000 ONL CE C . 0.000 ONL HN1 H . 0.000 ONL HN2 H . 0.000 ONL HXT H . 0.000 ONL HA H . 0.000 ONL HB1 H . 0.000 ONL HB2 H . 0.000 ONL HG1 H . 0.000 ONL HG2 H . 0.000 ONL HE1 H . 0.000 ONL HE2 H . 0.000 ONL HE3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ONL N CA single ONL N HN1 single ONL N HN2 single ONL CA C single ONL CA CB single ONL CA HA single ONL C O double ONL C OXT single ONL OXT HXT single ONL CB CG single ONL CB HB1 single ONL CB HB2 single ONL CG CD single ONL CG HG1 single ONL CG HG2 single ONL CD CE single ONL CD OD double ONL CE HE1 single ONL CE HE2 single ONL CE HE3 single # data_comp_ONP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ONP BE BE . 0.000 ONP F1 F . 0.000 ONP F2 F . 0.000 ONP F3 F . 0.000 ONP PB P . 0.000 ONP OB1 O . 0.000 ONP OB2 O . 0.000 ONP OB3 O . 0.000 ONP OA3 O . 0.000 ONP PA P . 0.000 ONP OA1 O . 0.000 ONP OA2 O . 0.000 ONP OE2 O . 0.000 ONP NA3 N . 0.000 ONP CA2 C . 0.000 ONP CA1 C . 0.000 ONP C1 C . 0.000 ONP C6 C . 0.000 ONP C5 C . 0.000 ONP C4 C . 0.000 ONP C3 C . 0.000 ONP C2 C . 0.000 ONP N2 N . 0.000 ONP O2A O . 0.000 ONP O2B O . 0.000 ONP HOB2 H . 0.000 ONP HOA2 H . 0.000 ONP HA11 H . 0.000 ONP HA12 H . 0.000 ONP HA21 H . 0.000 ONP HA22 H . 0.000 ONP HNA1 H . 0.000 ONP H6 H . 0.000 ONP H5 H . 0.000 ONP H4 H . 0.000 ONP H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ONP BE F1 single ONP BE F2 single ONP BE F3 single ONP BE OB3 single ONP PB OB1 double ONP PB OB2 single ONP PB OB3 single ONP PB OA3 single ONP OB2 HOB2 single ONP OA3 PA single ONP PA OA1 single ONP PA OA2 double ONP PA OE2 single ONP OA1 HOA2 single ONP OE2 CA1 single ONP NA3 CA2 single ONP NA3 C1 single ONP NA3 HNA1 single ONP CA2 CA1 single ONP CA2 HA21 single ONP CA2 HA22 single ONP CA1 HA11 single ONP CA1 HA12 single ONP C1 C6 double ONP C1 C2 single ONP C6 C5 single ONP C6 H6 single ONP C5 C4 double ONP C5 H5 single ONP C4 C3 single ONP C4 H4 single ONP C3 C2 double ONP C3 H3 single ONP C2 N2 single ONP N2 O2A double ONP N2 O2B double # data_comp_OPG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OPG C1 C . 0.000 OPG C2 C . 0.000 OPG O2 O . 0.000 OPG C3 C . 0.000 OPG O3 O . 0.000 OPG C4 C . 0.000 OPG O4 O . 0.000 OPG C5 C . 0.000 OPG O8 O . 0.000 OPG C7 C . 0.000 OPG C6 C . 0.000 OPG O7 O . 0.000 OPG H11 H . 0.000 OPG H12 H . 0.000 OPG H2 H . 0.000 OPG HO2 H . 0.000 OPG H3 H . 0.000 OPG HO3 H . 0.000 OPG H4 H . 0.000 OPG HO4 H . 0.000 OPG H71 H . 0.000 OPG H72 H . 0.000 OPG H6 H . 0.000 OPG HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OPG C1 C2 single OPG C1 C6 single OPG C1 H11 single OPG C1 H12 single OPG C2 O2 single OPG C2 C3 single OPG C2 H2 single OPG O2 HO2 single OPG C3 O3 single OPG C3 C4 single OPG C3 H3 single OPG O3 HO3 single OPG C4 O4 single OPG C4 C5 single OPG C4 H4 single OPG O4 HO4 single OPG C5 O8 single OPG C5 C7 single OPG C5 C6 single OPG O8 C6 single OPG C7 O7 single OPG C7 H71 single OPG C7 H72 single OPG C6 H6 single OPG O7 HO7 single # data_comp_OPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OPH CA C . 0.000 OPH CB C . 0.000 OPH CG C . 0.000 OPH CD1 C . 0.000 OPH CD2 C . 0.000 OPH CE1 C . 0.000 OPH CE2 C . 0.000 OPH CZ C . 0.000 OPH C C . 0.000 OPH CS C . 0.000 OPH OP O . 0.000 OPH OS O . 0.000 OPH O O . 0.000 OPH HA H . 0.000 OPH HB1 H . 0.000 OPH HB2 H . 0.000 OPH HD1 H . 0.000 OPH HD2 H . 0.000 OPH HE1 H . 0.000 OPH HE2 H . 0.000 OPH HZ H . 0.000 OPH HS1 H . 0.000 OPH HS2 H . 0.000 OPH HS3 H . 0.000 OPH HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OPH CA C single OPH CA CB single OPH CA OP single OPH CA HA single OPH CB CG single OPH CB HB1 single OPH CB HB2 single OPH CG CD1 double OPH CG CD2 single OPH CD1 CE1 single OPH CD1 HD1 single OPH CD2 CE2 double OPH CD2 HD2 single OPH CE1 CZ double OPH CE1 HE1 single OPH CE2 CZ single OPH CE2 HE2 single OPH CZ HZ single OPH C O double OPH C OS single OPH CS OS single OPH CS HS1 single OPH CS HS2 single OPH CS HS3 single OPH OP HO single # data_comp_OPR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OPR N N . 0.000 OPR CA C . 0.000 OPR CB C . 0.000 OPR CG C . 0.000 OPR CD C . 0.000 OPR NE N . 0.000 OPR CZ C . 0.000 OPR NH1 N . 0.000 OPR NH2 N . 0.000 OPR C C . 0.000 OPR O O . 0.000 OPR C1 C . 0.000 OPR C2 C . 0.000 OPR C3 C . 0.000 OPR O3 O . 0.000 OPR HN1 H . 0.000 OPR HN2 H . 0.000 OPR HA H . 0.000 OPR HB1 H . 0.000 OPR HB2 H . 0.000 OPR HG1 H . 0.000 OPR HG2 H . 0.000 OPR HD1 H . 0.000 OPR HD2 H . 0.000 OPR HE H . 0.000 OPR HH1 H . 0.000 OPR HH21 H . 0.000 OPR HH22 H . 0.000 OPR H11 H . 0.000 OPR H12 H . 0.000 OPR H21 H . 0.000 OPR H22 H . 0.000 OPR H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OPR N CA single OPR N HN1 single OPR N HN2 single OPR CA CB single OPR CA C single OPR CA HA single OPR CB CG single OPR CB HB1 single OPR CB HB2 single OPR CG CD single OPR CG HG1 single OPR CG HG2 single OPR CD NE single OPR CD HD1 single OPR CD HD2 single OPR NE CZ single OPR NE HE single OPR CZ NH1 double OPR CZ NH2 single OPR NH1 HH1 single OPR NH2 HH21 single OPR NH2 HH22 single OPR C O double OPR C C1 single OPR C1 C2 single OPR C1 H11 single OPR C1 H12 single OPR C2 C3 single OPR C2 H21 single OPR C2 H22 single OPR C3 O3 double OPR C3 H3 single # data_comp_ORO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ORO N1 N . 0.000 ORO C2 C . 0.000 ORO O2 O . 0.000 ORO N3 N . 0.000 ORO C4 C . 0.000 ORO O4 O . 0.000 ORO C5 C . 0.000 ORO C6 C . 0.000 ORO C7 C . 0.000 ORO O71 O . 0.000 ORO O72 O . 0.000 ORO HN1 H . 0.000 ORO HN3 H . 0.000 ORO H5 H . 0.000 ORO HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ORO N1 C2 single ORO N1 C6 single ORO N1 HN1 single ORO C2 N3 single ORO C2 O2 double ORO N3 C4 single ORO N3 HN3 single ORO C4 C5 single ORO C4 O4 double ORO C5 C6 double ORO C5 H5 single ORO C6 C7 single ORO C7 O71 double ORO C7 O72 single ORO O72 HO7 single # data_comp_ORP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ORP C1 C . 0.000 ORP O1 O . 0.000 ORP C2 C . 0.000 ORP C3 C . 0.000 ORP O3 O . 0.000 ORP C4 C . 0.000 ORP O4 O . 0.000 ORP C5 C . 0.000 ORP O5 O . 0.000 ORP P P . 0.000 ORP O1P O . 0.000 ORP O2P O . 0.000 ORP O3P O . 0.000 ORP H1 H . 0.000 ORP HO1 H . 0.000 ORP H21 H . 0.000 ORP H22 H . 0.000 ORP H3 H . 0.000 ORP HO3 H . 0.000 ORP H4 H . 0.000 ORP H51 H . 0.000 ORP H52 H . 0.000 ORP HOP2 H . 0.000 ORP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ORP C1 C2 single ORP C1 O4 single ORP C1 O1 single ORP C1 H1 single ORP O1 HO1 single ORP C2 C3 single ORP C2 H21 single ORP C2 H22 single ORP C3 C4 single ORP C3 O3 single ORP C3 H3 single ORP O3 HO3 single ORP C4 C5 single ORP C4 O4 single ORP C4 H4 single ORP C5 O5 single ORP C5 H51 single ORP C5 H52 single ORP O5 P single ORP P O1P double ORP P O2P single ORP P O3P single ORP O2P HOP2 single ORP O3P HOP3 single # data_comp_OSS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OSS C1 C . 0.000 OSS O1 O . 0.000 OSS O2 O . 0.000 OSS C2 C . 0.000 OSS C3 C . 0.000 OSS C4 C . 0.000 OSS C5 C . 0.000 OSS C6 C . 0.000 OSS C7 C . 0.000 OSS C8 C . 0.000 OSS S9 S . 0.000 OSS C10 C . 0.000 OSS N11 N . 0.000 OSS S12 S . 0.000 OSS S13 S . 0.000 OSS C14 C . 0.000 OSS C15 C . 0.000 OSS O16 O . 0.000 OSS HO2 H . 0.000 OSS H21 H . 0.000 OSS H22 H . 0.000 OSS H31 H . 0.000 OSS H32 H . 0.000 OSS H41 H . 0.000 OSS H42 H . 0.000 OSS H51 H . 0.000 OSS H52 H . 0.000 OSS H6 H . 0.000 OSS H71 H . 0.000 OSS H72 H . 0.000 OSS H81 H . 0.000 OSS H82 H . 0.000 OSS H101 H . 0.000 OSS H102 H . 0.000 OSS HN11 H . 0.000 OSS HN12 H . 0.000 OSS H141 H . 0.000 OSS H142 H . 0.000 OSS H151 H . 0.000 OSS H152 H . 0.000 OSS HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OSS C1 C2 single OSS C1 O1 double OSS C1 O2 single OSS O2 HO2 single OSS C2 C3 single OSS C2 H21 single OSS C2 H22 single OSS C3 C4 single OSS C3 H31 single OSS C3 H32 single OSS C4 C5 single OSS C4 H41 single OSS C4 H42 single OSS C5 C6 single OSS C5 H51 single OSS C5 H52 single OSS C6 C7 single OSS C6 S12 single OSS C6 H6 single OSS C7 C8 single OSS C7 H71 single OSS C7 H72 single OSS C8 S9 single OSS C8 H81 single OSS C8 H82 single OSS S9 C10 single OSS C10 N11 single OSS C10 H101 single OSS C10 H102 single OSS N11 HN11 single OSS N11 HN12 single OSS S12 S13 single OSS S13 C14 single OSS C14 C15 single OSS C14 H141 single OSS C14 H142 single OSS C15 O16 single OSS C15 H151 single OSS C15 H152 single OSS O16 HO6 single # data_comp_OTB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OTB C C . 0.000 OTB O1 O . 0.000 OTB O2 O . 0.000 OTB O O . 0.000 OTB 'C'' C . 0.000 OTB C1 C . 0.000 OTB C2 C . 0.000 OTB C3 C . 0.000 OTB HO2 H . 0.000 OTB H11 H . 0.000 OTB H12 H . 0.000 OTB H13 H . 0.000 OTB H21 H . 0.000 OTB H22 H . 0.000 OTB H23 H . 0.000 OTB H31 H . 0.000 OTB H32 H . 0.000 OTB H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OTB C O1 double OTB C O2 single OTB C O single OTB O2 HO2 single OTB O 'C'' single OTB 'C'' C1 single OTB 'C'' C2 single OTB 'C'' C3 single OTB C1 H11 single OTB C1 H12 single OTB C1 H13 single OTB C2 H21 single OTB C2 H22 single OTB C2 H23 single OTB C3 H31 single OTB C3 H32 single OTB C3 H33 single # data_comp_OTE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OTE C1 C . 0.000 OTE C2 C . 0.000 OTE C3 C . 0.000 OTE C4 C . 0.000 OTE C5 C . 0.000 OTE C6 C . 0.000 OTE C7 C . 0.000 OTE C8 C . 0.000 OTE O9 O . 0.000 OTE C10 C . 0.000 OTE C11 C . 0.000 OTE O12 O . 0.000 OTE C13 C . 0.000 OTE C14 C . 0.000 OTE O15 O . 0.000 OTE C16 C . 0.000 OTE C17 C . 0.000 OTE O18 O . 0.000 OTE C19 C . 0.000 OTE C20 C . 0.000 OTE O21 O . 0.000 OTE H11 H . 0.000 OTE H12 H . 0.000 OTE H13 H . 0.000 OTE H21 H . 0.000 OTE H22 H . 0.000 OTE H31 H . 0.000 OTE H32 H . 0.000 OTE H41 H . 0.000 OTE H42 H . 0.000 OTE H51 H . 0.000 OTE H52 H . 0.000 OTE H61 H . 0.000 OTE H62 H . 0.000 OTE H71 H . 0.000 OTE H72 H . 0.000 OTE H81 H . 0.000 OTE H82 H . 0.000 OTE H101 H . 0.000 OTE H102 H . 0.000 OTE H111 H . 0.000 OTE H112 H . 0.000 OTE H131 H . 0.000 OTE H132 H . 0.000 OTE H141 H . 0.000 OTE H142 H . 0.000 OTE H161 H . 0.000 OTE H162 H . 0.000 OTE H171 H . 0.000 OTE H172 H . 0.000 OTE H191 H . 0.000 OTE H192 H . 0.000 OTE H201 H . 0.000 OTE H202 H . 0.000 OTE HO21 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OTE C1 C2 single OTE C1 H11 single OTE C1 H12 single OTE C1 H13 single OTE C2 C3 single OTE C2 H21 single OTE C2 H22 single OTE C3 C4 single OTE C3 H31 single OTE C3 H32 single OTE C4 C5 single OTE C4 H41 single OTE C4 H42 single OTE C5 C6 single OTE C5 H51 single OTE C5 H52 single OTE C6 C7 single OTE C6 H61 single OTE C6 H62 single OTE C7 C8 single OTE C7 H71 single OTE C7 H72 single OTE C8 O9 single OTE C8 H81 single OTE C8 H82 single OTE O9 C10 single OTE C10 C11 single OTE C10 H101 single OTE C10 H102 single OTE C11 O12 single OTE C11 H111 single OTE C11 H112 single OTE O12 C13 single OTE C13 C14 single OTE C13 H131 single OTE C13 H132 single OTE C14 O15 single OTE C14 H141 single OTE C14 H142 single OTE O15 C16 single OTE C16 C17 single OTE C16 H161 single OTE C16 H162 single OTE C17 O18 single OTE C17 H171 single OTE C17 H172 single OTE O18 C19 single OTE C19 C20 single OTE C19 H191 single OTE C19 H192 single OTE C20 O21 single OTE C20 H201 single OTE C20 H202 single OTE O21 HO21 single # data_comp_OTG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OTG C1 C . 0.000 OTG O1 O . 0.000 OTG C2 C . 0.000 OTG N2 N . 0.000 OTG C3 C . 0.000 OTG O3 O . 0.000 OTG C4 C . 0.000 OTG O4 O . 0.000 OTG C5 C . 0.000 OTG O5 O . 0.000 OTG C6 C . 0.000 OTG O6 O . 0.000 OTG C1* C . 0.000 OTG C2* C . 0.000 OTG C3* C . 0.000 OTG C4* C . 0.000 OTG C5* C . 0.000 OTG C6* C . 0.000 OTG C7* C . 0.000 OTG C8* C . 0.000 OTG O8* O . 0.000 OTG H1 H . 0.000 OTG HO1 H . 0.000 OTG H2 H . 0.000 OTG HN2 H . 0.000 OTG H3 H . 0.000 OTG HO3 H . 0.000 OTG H4 H . 0.000 OTG HO4 H . 0.000 OTG H5 H . 0.000 OTG H61 H . 0.000 OTG H62 H . 0.000 OTG HO6 H . 0.000 OTG H3* H . 0.000 OTG H4* H . 0.000 OTG H5* H . 0.000 OTG H6* H . 0.000 OTG H7*1 H . 0.000 OTG H7*2 H . 0.000 OTG H7*3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OTG C1 O1 single OTG C1 C2 single OTG C1 O5 single OTG C1 H1 single OTG O1 HO1 single OTG C2 N2 single OTG C2 C3 single OTG C2 H2 single OTG N2 C8* single OTG N2 HN2 single OTG C3 O3 single OTG C3 C4 single OTG C3 H3 single OTG O3 HO3 single OTG C4 O4 single OTG C4 C5 single OTG C4 H4 single OTG O4 HO4 single OTG C5 O5 single OTG C5 C6 single OTG C5 H5 single OTG C6 O6 single OTG C6 H61 single OTG C6 H62 single OTG O6 HO6 single OTG C1* C2* double OTG C1* C6* single OTG C1* C7* single OTG C2* C3* single OTG C2* C8* single OTG C3* C4* double OTG C3* H3* single OTG C4* C5* single OTG C4* H4* single OTG C5* C6* double OTG C5* H5* single OTG C6* H6* single OTG C7* H7*1 single OTG C7* H7*2 single OTG C7* H7*3 single OTG C8* O8* double # data_comp_OVA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OVA C5 C . 0.000 OVA C4 C . 0.000 OVA C3 C . 0.000 OVA C2 C . 0.000 OVA C1 C . 0.000 OVA C6 C . 0.000 OVA O11 O . 0.000 OVA C11 C . 0.000 OVA C21 C . 0.000 OVA C22 C . 0.000 OVA C23 C . 0.000 OVA C24 C . 0.000 OVA C25 C . 0.000 OVA C2A C . 0.000 OVA O2A O . 0.000 OVA C2B C . 0.000 OVA C2C C . 0.000 OVA O31 O . 0.000 OVA C31 C . 0.000 OVA O41 O . 0.000 OVA O1 O . 0.000 OVA HC1 H . 0.000 OVA HC2 H . 0.000 OVA HC3 H . 0.000 OVA HB1 H . 0.000 OVA HB2 H . 0.000 OVA HB3 H . 0.000 OVA H24 H . 0.000 OVA H231 H . 0.000 OVA H232 H . 0.000 OVA H22 H . 0.000 OVA HA1 H . 0.000 OVA HA2 H . 0.000 OVA HA3 H . 0.000 OVA HO1 H . 0.000 OVA H3 H . 0.000 OVA H311 H . 0.000 OVA H312 H . 0.000 OVA H313 H . 0.000 OVA H51 H . 0.000 OVA H52 H . 0.000 OVA H61 H . 0.000 OVA H62 H . 0.000 OVA H111 H . 0.000 OVA H112 H . 0.000 OVA H113 H . 0.000 OVA H12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OVA C5 C4 single OVA C5 C6 single OVA C5 H51 single OVA C5 H52 single OVA C4 C3 single OVA C4 O41 double OVA C3 C2 single OVA C3 O31 single OVA C3 H3 single OVA C2 C1 single OVA C2 C21 single OVA C2 O1 single OVA C1 C6 single OVA C1 O11 single OVA C1 C11 single OVA C6 H61 single OVA C6 H62 single OVA O11 H12 single OVA C11 H111 single OVA C11 H112 single OVA C11 H113 single OVA C21 C22 single OVA C21 C2A single OVA C21 O2A single OVA C22 C23 single OVA C22 O2A single OVA C22 H22 single OVA C23 C24 single OVA C23 H231 single OVA C23 H232 single OVA C24 C25 double OVA C24 H24 single OVA C25 C2B single OVA C25 C2C single OVA C2A HA1 single OVA C2A HA2 single OVA C2A HA3 single OVA C2B HB1 single OVA C2B HB2 single OVA C2B HB3 single OVA C2C HC1 single OVA C2C HC2 single OVA C2C HC3 single OVA O31 C31 single OVA C31 H311 single OVA C31 H312 single OVA C31 H313 single OVA O1 HO1 single # data_comp_OXA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OXA O1 O . 0.000 OXA C1 C . 0.000 OXA C2 C . 0.000 OXA H11 H . 0.000 OXA H12 H . 0.000 OXA H21 H . 0.000 OXA H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OXA O1 C1 single OXA C1 C2 single OXA C1 H11 single OXA C1 H12 single OXA C2 H21 single OXA C2 H22 single # data_comp_OXE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OXE C1 C . 0.000 OXE C2 C . 0.000 OXE C3 C . 0.000 OXE C4 C . 0.000 OXE C5 C . 0.000 OXE C6 C . 0.000 OXE 'C1'' C . 0.000 OXE 'C2'' C . 0.000 OXE H3 H . 0.000 OXE H4 H . 0.000 OXE H5 H . 0.000 OXE H6 H . 0.000 OXE 'H1'1' H . 0.000 OXE 'H1'2' H . 0.000 OXE 'H1'3' H . 0.000 OXE 'H2'1' H . 0.000 OXE 'H2'2' H . 0.000 OXE 'H2'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OXE C1 C2 double OXE C1 C6 single OXE C1 'C1'' single OXE C2 C3 single OXE C2 'C2'' single OXE C3 C4 double OXE C3 H3 single OXE C4 C5 single OXE C4 H4 single OXE C5 C6 double OXE C5 H5 single OXE C6 H6 single OXE 'C1'' 'H1'1' single OXE 'C1'' 'H1'2' single OXE 'C1'' 'H1'3' single OXE 'C2'' 'H2'1' single OXE 'C2'' 'H2'2' single OXE 'C2'' 'H2'3' single # data_comp_OXL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OXL C1 C . 0.000 OXL C2 C . 0.000 OXL O1 O . 0.000 OXL O2 O . 0.000 OXL O3 O . -1.000 OXL O4 O . -1.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OXL C1 C2 single OXL C1 O1 double OXL C1 O3 single OXL C2 O2 double OXL C2 O4 single # data_comp_OXP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OXP C2 C . 0.000 OXP C3 C . 0.000 OXP C5 C . 0.000 OXP O3 O . 0.000 OXP C1 C . 0.000 OXP O1 O . 0.000 OXP O2 O . 0.000 OXP C4 C . 0.000 OXP H3 H . 0.000 OXP H51 H . 0.000 OXP H52 H . 0.000 OXP H53 H . 0.000 OXP HO2 H . 0.000 OXP H4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OXP C2 C3 single OXP C2 O3 double OXP C2 C1 single OXP C3 C4 double OXP C3 H3 single OXP C5 C4 single OXP C5 H51 single OXP C5 H52 single OXP C5 H53 single OXP C1 O1 double OXP C1 O2 single OXP O2 HO2 single OXP C4 H4 single # data_comp_OXS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OXS C1 C . 0.000 OXS C2 C . 0.000 OXS C3 C . 0.000 OXS C4 C . 0.000 OXS C5 C . 0.000 OXS C6 C . 0.000 OXS O1 O . 0.000 OXS O2 O . 0.000 OXS O3 O . 0.000 OXS O4 O . 0.000 OXS O5 O . 0.000 OXS O6 O . 0.000 OXS O7 O . 0.000 OXS H2 H . 0.000 OXS H31 H . 0.000 OXS H32 H . 0.000 OXS HO2 H . 0.000 OXS HO4 H . 0.000 OXS HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type OXS C1 C2 single OXS C1 O1 double OXS C1 O2 single OXS C2 C3 single OXS C2 C5 single OXS C2 H2 single OXS C3 C4 single OXS C3 H31 single OXS C3 H32 single OXS C4 O3 double OXS C4 O4 single OXS C5 C6 single OXS C5 O5 double OXS C6 O6 double OXS C6 O7 single OXS O2 HO2 single OXS O4 HO4 single OXS O7 HO7 single # data_comp_P24 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge P24 N1 N . 0.000 P24 C2 C . 0.000 P24 C3 C . 0.000 P24 N4 N . 0.000 P24 C5 C . 0.000 P24 C6 C . 0.000 P24 C7 C . 0.000 P24 C8 C . 0.000 P24 N9 N . 0.000 P24 HN11 H . 0.000 P24 HN12 H . 0.000 P24 H21 H . 0.000 P24 H22 H . 0.000 P24 H31 H . 0.000 P24 H32 H . 0.000 P24 HN4 H . 0.000 P24 H51 H . 0.000 P24 H52 H . 0.000 P24 H61 H . 0.000 P24 H62 H . 0.000 P24 H71 H . 0.000 P24 H72 H . 0.000 P24 H81 H . 0.000 P24 H82 H . 0.000 P24 HN91 H . 0.000 P24 HN92 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type P24 N1 C2 single P24 N1 HN11 single P24 N1 HN12 single P24 C2 C3 single P24 C2 H21 single P24 C2 H22 single P24 C3 N4 single P24 C3 H31 single P24 C3 H32 single P24 N4 C5 single P24 N4 HN4 single P24 C5 C6 single P24 C5 H51 single P24 C5 H52 single P24 C6 C7 single P24 C6 H61 single P24 C6 H62 single P24 C7 C8 single P24 C7 H71 single P24 C7 H72 single P24 C8 N9 single P24 C8 H81 single P24 C8 H82 single P24 N9 HN91 single P24 N9 HN92 single # data_comp_P28 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge P28 C1 C . 0.000 P28 C2 C . 0.000 P28 C3 C . 0.000 P28 C4 C . 0.000 P28 C5 C . 0.000 P28 C6 C . 0.000 P28 C7 C . 0.000 P28 C8 C . 0.000 P28 C9 C . 0.000 P28 O9 O . 0.000 P28 O10 O . 0.000 P28 N8 N . 0.000 P28 C81 C . 0.000 P28 C82 C . 0.000 P28 O81 O . 0.000 P28 O41 O . 0.000 P28 'C1'' C . 0.000 P28 'C2'' C . 0.000 P28 'C3'' C . 0.000 P28 N3 N . 0.000 P28 O31 O . 0.000 P28 O32 O . 0.000 P28 'C4'' C . 0.000 P28 'O4'' O . 0.000 P28 'C5'' C . 0.000 P28 N5 N . 0.000 P28 O51 O . 0.000 P28 O52 O . 0.000 P28 'C6'' C . 0.000 P28 H2 H . 0.000 P28 H3 H . 0.000 P28 H5 H . 0.000 P28 H6 H . 0.000 P28 H71 H . 0.000 P28 H72 H . 0.000 P28 H8 H . 0.000 P28 HO1 H . 0.000 P28 HN8 H . 0.000 P28 H821 H . 0.000 P28 H822 H . 0.000 P28 H823 H . 0.000 P28 'H2'' H . 0.000 P28 HO4 H . 0.000 P28 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type P28 C1 C2 double P28 C1 C6 single P28 C1 C7 single P28 C2 C3 single P28 C2 H2 single P28 C3 C4 double P28 C3 H3 single P28 C4 C5 single P28 C4 O41 single P28 C5 C6 double P28 C5 H5 single P28 C6 H6 single P28 C7 C8 single P28 C7 H71 single P28 C7 H72 single P28 C8 C9 single P28 C8 N8 single P28 C8 H8 single P28 C9 O9 double P28 C9 O10 single P28 O10 HO1 single P28 N8 C81 single P28 N8 HN8 single P28 C81 C82 single P28 C81 O81 double P28 C82 H821 single P28 C82 H822 single P28 C82 H823 single P28 O41 'C1'' single P28 'C1'' 'C2'' double P28 'C1'' 'C6'' single P28 'C2'' 'C3'' single P28 'C2'' 'H2'' single P28 'C3'' 'C4'' double P28 'C3'' N3 single P28 N3 O31 double P28 N3 O32 double P28 'C4'' 'C5'' single P28 'C4'' 'O4'' single P28 'O4'' HO4 single P28 'C5'' 'C6'' double P28 'C5'' N5 single P28 N5 O51 double P28 N5 O52 double P28 'C6'' 'H6'' single # data_comp_P3M # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge P3M P P . 0.000 P3M O1P O . 0.000 P3M O2P O . 0.000 P3M O3P O . 0.000 P3M C5A C . 0.000 P3M OA O . 0.000 P3M C1A C . 0.000 P3M O1A O . 0.000 P3M C2A C . 0.000 P3M O2A O . 0.000 P3M C3A C . 0.000 P3M O3A O . 0.000 P3M C4A C . 0.000 P3M O4A O . 0.000 P3M C6A C . 0.000 P3M O6A O . 0.000 P3M C5B C . 0.000 P3M OB O . 0.000 P3M C1B C . 0.000 P3M O1B O . 0.000 P3M C2B C . 0.000 P3M O2B O . 0.000 P3M C3B C . 0.000 P3M C4B C . 0.000 P3M O4B O . 0.000 P3M C6B C . 0.000 P3M O6B O . 0.000 P3M C5C C . 0.000 P3M OC O . 0.000 P3M C1C C . 0.000 P3M O1C O . 0.000 P3M C2C C . 0.000 P3M O2C O . 0.000 P3M C3C C . 0.000 P3M C4C C . 0.000 P3M O4C O . 0.000 P3M C6C C . 0.000 P3M O6C O . 0.000 P3M HOP1 H . 0.000 P3M HOP2 H . 0.000 P3M HOA2 H . 0.000 P3M HOA3 H . 0.000 P3M HOA4 H . 0.000 P3M H6A1 H . 0.000 P3M H6A2 H . 0.000 P3M H5A H . 0.000 P3M H4A H . 0.000 P3M H3A H . 0.000 P3M H2A H . 0.000 P3M H1A H . 0.000 P3M HOB2 H . 0.000 P3M HOB4 H . 0.000 P3M HOB6 H . 0.000 P3M H6B1 H . 0.000 P3M H6B2 H . 0.000 P3M H5B H . 0.000 P3M H4B H . 0.000 P3M H3B H . 0.000 P3M H2B H . 0.000 P3M H1B H . 0.000 P3M HOC1 H . 0.000 P3M HOC2 H . 0.000 P3M HOC4 H . 0.000 P3M H6C1 H . 0.000 P3M H6C2 H . 0.000 P3M H5C H . 0.000 P3M H4C H . 0.000 P3M H3C H . 0.000 P3M H2C H . 0.000 P3M H1C H . 0.000 P3M HOC6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type P3M P O1P single P3M P O2P single P3M P O3P double P3M P O6A single P3M O1P HOP1 single P3M O2P HOP2 single P3M C5A OA single P3M C5A C4A single P3M C5A C6A single P3M C5A H5A single P3M OA C1A single P3M C1A O1A single P3M C1A C2A single P3M C1A H1A single P3M O1A C3B single P3M C2A O2A single P3M C2A C3A single P3M C2A H2A single P3M O2A HOA2 single P3M C3A O3A single P3M C3A C4A single P3M C3A H3A single P3M O3A HOA3 single P3M C4A O4A single P3M C4A H4A single P3M O4A HOA4 single P3M C6A O6A single P3M C6A H6A1 single P3M C6A H6A2 single P3M C5B OB single P3M C5B C4B single P3M C5B C6B single P3M C5B H5B single P3M OB C1B single P3M C1B O1B single P3M C1B C2B single P3M C1B H1B single P3M O1B C3C single P3M C2B O2B single P3M C2B C3B single P3M C2B H2B single P3M O2B HOB2 single P3M C3B C4B single P3M C3B H3B single P3M C4B O4B single P3M C4B H4B single P3M O4B HOB4 single P3M C6B O6B single P3M C6B H6B1 single P3M C6B H6B2 single P3M O6B HOB6 single P3M C5C OC single P3M C5C C4C single P3M C5C C6C single P3M C5C H5C single P3M OC C1C single P3M C1C O1C single P3M C1C C2C single P3M C1C H1C single P3M O1C HOC1 single P3M C2C O2C single P3M C2C C3C single P3M C2C H2C single P3M O2C HOC2 single P3M C3C C4C single P3M C3C H3C single P3M C4C O4C single P3M C4C H4C single P3M O4C HOC4 single P3M C6C O6C single P3M C6C H6C1 single P3M C6C H6C2 single P3M O6C HOC6 single # data_comp_P4C # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge P4C O1 O . 0.000 P4C C2 C . 0.000 P4C C3 C . 0.000 P4C O4 O . 0.000 P4C C5 C . 0.000 P4C C6 C . 0.000 P4C O7 O . 0.000 P4C C8 C . 0.000 P4C C9 C . 0.000 P4C O10 O . 0.000 P4C C11 C . 0.000 P4C C12 C . 0.000 P4C O13 O . 0.000 P4C C14 C . 0.000 P4C C15 C . 0.000 P4C O16 O . 0.000 P4C C17 C . 0.000 P4C C18 C . 0.000 P4C O19 O . 0.000 P4C C20 C . 0.000 P4C C21 C . 0.000 P4C O22 O . 0.000 P4C HO1 H . 0.000 P4C H21 H . 0.000 P4C H22 H . 0.000 P4C H31 H . 0.000 P4C H32 H . 0.000 P4C H51 H . 0.000 P4C H52 H . 0.000 P4C H61 H . 0.000 P4C H62 H . 0.000 P4C H81 H . 0.000 P4C H82 H . 0.000 P4C H91 H . 0.000 P4C H92 H . 0.000 P4C H111 H . 0.000 P4C H112 H . 0.000 P4C H121 H . 0.000 P4C H122 H . 0.000 P4C H141 H . 0.000 P4C H142 H . 0.000 P4C H151 H . 0.000 P4C H152 H . 0.000 P4C H171 H . 0.000 P4C H172 H . 0.000 P4C H181 H . 0.000 P4C H182 H . 0.000 P4C H201 H . 0.000 P4C H202 H . 0.000 P4C H_21 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type P4C O1 C2 single P4C O1 HO1 single P4C C2 C3 single P4C C2 H21 single P4C C2 H22 single P4C C3 O4 single P4C C3 H31 single P4C C3 H32 single P4C O4 C5 single P4C C5 C6 single P4C C5 H51 single P4C C5 H52 single P4C C6 O7 single P4C C6 H61 single P4C C6 H62 single P4C O7 C8 single P4C C8 C9 single P4C C8 H81 single P4C C8 H82 single P4C C9 O10 single P4C C9 H91 single P4C C9 H92 single P4C O10 C11 single P4C C11 C12 single P4C C11 H111 single P4C C11 H112 single P4C C12 O13 single P4C C12 H121 single P4C C12 H122 single P4C O13 C14 single P4C C14 C15 single P4C C14 H141 single P4C C14 H142 single P4C C15 O16 single P4C C15 H151 single P4C C15 H152 single P4C O16 C17 single P4C C17 C18 single P4C C17 H171 single P4C C17 H172 single P4C C18 O19 single P4C C18 H181 single P4C C18 H182 single P4C O19 C20 single P4C C20 C21 single P4C C20 H201 single P4C C20 H202 single P4C C21 O22 double P4C C21 H_21 single # data_comp_P4P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge P4P P P . 1.000 P4P C1A C . 0.000 P4P C2A C . 0.000 P4P C3A C . 0.000 P4P C4A C . 0.000 P4P C5A C . 0.000 P4P C6A C . 0.000 P4P C1C C . 0.000 P4P C6C C . 0.000 P4P C5C C . 0.000 P4P C4C C . 0.000 P4P C3C C . 0.000 P4P C2C C . 0.000 P4P C1D C . 0.000 P4P C6D C . 0.000 P4P C5D C . 0.000 P4P C4D C . 0.000 P4P C3D C . 0.000 P4P C2D C . 0.000 P4P C6B C . 0.000 P4P C5B C . 0.000 P4P C4B C . 0.000 P4P C3B C . 0.000 P4P C2B C . 0.000 P4P C1B C . 0.000 P4P H2A H . 0.000 P4P H3A H . 0.000 P4P H4A H . 0.000 P4P H5A H . 0.000 P4P H6A H . 0.000 P4P H6C H . 0.000 P4P H5C H . 0.000 P4P H4C H . 0.000 P4P H3C H . 0.000 P4P H2C H . 0.000 P4P H6D H . 0.000 P4P H5D H . 0.000 P4P H4D H . 0.000 P4P H3D H . 0.000 P4P H2D H . 0.000 P4P H6B H . 0.000 P4P H5B H . 0.000 P4P H4B H . 0.000 P4P H3B H . 0.000 P4P H2B H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type P4P P C1A single P4P P C1C single P4P P C1D single P4P P C1B single P4P C1A C2A single P4P C1A C6A double P4P C2A C3A double P4P C2A H2A single P4P C3A C4A single P4P C3A H3A single P4P C4A C5A double P4P C4A H4A single P4P C5A C6A single P4P C5A H5A single P4P C6A H6A single P4P C1C C6C double P4P C1C C2C single P4P C6C C5C single P4P C6C H6C single P4P C5C C4C double P4P C5C H5C single P4P C4C C3C single P4P C4C H4C single P4P C3C C2C double P4P C3C H3C single P4P C2C H2C single P4P C1D C6D double P4P C1D C2D single P4P C6D C5D single P4P C6D H6D single P4P C5D C4D double P4P C5D H5D single P4P C4D C3D single P4P C4D H4D single P4P C3D C2D double P4P C3D H3D single P4P C2D H2D single P4P C6B C5B double P4P C6B C1B single P4P C6B H6B single P4P C5B C4B single P4P C5B H5B single P4P C4B C3B double P4P C4B H4B single P4P C3B C2B single P4P C3B H3B single P4P C2B C1B double P4P C2B H2B single # data_comp_P5P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge P5P N1 N . 0.000 P5P C2 C . 0.000 P5P N3 N . 0.000 P5P C4 C . 0.000 P5P C5 C . 0.000 P5P C6 C . 0.000 P5P N7 N . 0.000 P5P C8 C . 0.000 P5P N9 N . 0.000 P5P 'C1'' C . 0.000 P5P 'C2'' C . 0.000 P5P 'O2'' O . 0.000 P5P 'C3'' C . 0.000 P5P 'O3'' O . 0.000 P5P 'C4'' C . 0.000 P5P 'O4'' O . 0.000 P5P 'C5'' C . 0.000 P5P 'O5'' O . 0.000 P5P P P . 0.000 P5P O1P O . 0.000 P5P O2P O . 0.000 P5P O3P O . 0.000 P5P H2 H . 0.000 P5P H6 H . 0.000 P5P H8 H . 0.000 P5P 'H1'' H . 0.000 P5P 'H2'' H . 0.000 P5P 'H3'' H . 0.000 P5P 'H4'' H . 0.000 P5P 'H5'1' H . 0.000 P5P 'H5'2' H . 0.000 P5P 'HO2'' H . 0.000 P5P 'HO3'' H . 0.000 P5P HOP2 H . 0.000 P5P HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type P5P N1 C2 single P5P N1 C6 double P5P C2 N3 double P5P C2 H2 single P5P N3 C4 single P5P C4 C5 double P5P C4 N9 single P5P C5 C6 single P5P C5 N7 single P5P C6 H6 single P5P N7 C8 double P5P C8 N9 single P5P C8 H8 single P5P N9 'C1'' single P5P 'C1'' 'C2'' single P5P 'C1'' 'O4'' single P5P 'C1'' 'H1'' single P5P 'C2'' 'C3'' single P5P 'C2'' 'O2'' single P5P 'C2'' 'H2'' single P5P 'O2'' 'HO2'' single P5P 'C3'' 'C4'' single P5P 'C3'' 'O3'' single P5P 'C3'' 'H3'' single P5P 'O3'' 'HO3'' single P5P 'C4'' 'C5'' single P5P 'C4'' 'O4'' single P5P 'C4'' 'H4'' single P5P 'C5'' 'O5'' single P5P 'C5'' 'H5'1' single P5P 'C5'' 'H5'2' single P5P 'O5'' P single P5P P O1P double P5P P O2P single P5P P O3P single P5P O2P HOP2 single P5P O3P HOP3 single # data_comp_PA1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PA1 C1 C . 0.000 PA1 O1 O . 0.000 PA1 C2 C . 0.000 PA1 N2 N . 0.000 PA1 C3 C . 0.000 PA1 O3 O . 0.000 PA1 C4 C . 0.000 PA1 O4 O . 0.000 PA1 C5 C . 0.000 PA1 O5 O . 0.000 PA1 C6 C . 0.000 PA1 O6 O . 0.000 PA1 H1 H . 0.000 PA1 HO1 H . 0.000 PA1 H2 H . 0.000 PA1 HN21 H . 0.000 PA1 HN22 H . 0.000 PA1 H3 H . 0.000 PA1 HO3 H . 0.000 PA1 H4 H . 0.000 PA1 HO4 H . 0.000 PA1 H5 H . 0.000 PA1 H61 H . 0.000 PA1 H62 H . 0.000 PA1 HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PA1 C1 C2 single PA1 C1 O1 single PA1 C1 O5 single PA1 C1 H1 single PA1 O1 HO1 single PA1 C2 C3 single PA1 C2 N2 single PA1 C2 H2 single PA1 N2 HN21 single PA1 N2 HN22 single PA1 C3 C4 single PA1 C3 O3 single PA1 C3 H3 single PA1 O3 HO3 single PA1 C4 C5 single PA1 C4 O4 single PA1 C4 H4 single PA1 O4 HO4 single PA1 C5 C6 single PA1 C5 O5 single PA1 C5 H5 single PA1 C6 O6 single PA1 C6 H61 single PA1 C6 H62 single PA1 O6 HO6 single # data_comp_PA2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PA2 C1 C . 0.000 PA2 N1 N . 0.000 PA2 C2 C . 0.000 PA2 O2 O . 0.000 PA2 C3 C . 0.000 PA2 O3 O . 0.000 PA2 C4 C . 0.000 PA2 C5 C . 0.000 PA2 N5 N . 0.000 PA2 C6 C . 0.000 PA2 H1 H . 0.000 PA2 HN11 H . 0.000 PA2 HN12 H . 0.000 PA2 H2 H . 0.000 PA2 HO2 H . 0.000 PA2 H3 H . 0.000 PA2 HO3 H . 0.000 PA2 H41 H . 0.000 PA2 H42 H . 0.000 PA2 H5 H . 0.000 PA2 HN51 H . 0.000 PA2 HN52 H . 0.000 PA2 H61 H . 0.000 PA2 H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PA2 C1 C2 single PA2 C1 C6 single PA2 C1 N1 single PA2 C1 H1 single PA2 N1 HN11 single PA2 N1 HN12 single PA2 C2 C3 single PA2 C2 O2 single PA2 C2 H2 single PA2 O2 HO2 single PA2 C3 C4 single PA2 C3 O3 single PA2 C3 H3 single PA2 O3 HO3 single PA2 C4 C5 single PA2 C4 H41 single PA2 C4 H42 single PA2 C5 C6 single PA2 C5 N5 single PA2 C5 H5 single PA2 N5 HN51 single PA2 N5 HN52 single PA2 C6 H61 single PA2 C6 H62 single # data_comp_PA3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PA3 C1 C . 0.000 PA3 C2 C . 0.000 PA3 O2 O . 0.000 PA3 C3 C . 0.000 PA3 C4 C . 0.000 PA3 O4 O . 0.000 PA3 C5 C . 0.000 PA3 O5 O . 0.000 PA3 H11 H . 0.000 PA3 H12 H . 0.000 PA3 H2 H . 0.000 PA3 HO2 H . 0.000 PA3 H31 H . 0.000 PA3 H32 H . 0.000 PA3 H4 H . 0.000 PA3 H51 H . 0.000 PA3 H52 H . 0.000 PA3 HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PA3 C1 C2 single PA3 C1 O4 single PA3 C1 H11 single PA3 C1 H12 single PA3 C2 C3 single PA3 C2 O2 single PA3 C2 H2 single PA3 O2 HO2 single PA3 C3 C4 single PA3 C3 H31 single PA3 C3 H32 single PA3 C4 C5 single PA3 C4 O4 single PA3 C4 H4 single PA3 C5 O5 single PA3 C5 H51 single PA3 C5 H52 single PA3 O5 HO5 single # data_comp_PA4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PA4 C1 C . 0.000 PA4 O1 O . 0.000 PA4 C2 C . 0.000 PA4 O2 O . 0.000 PA4 C3 C . 0.000 PA4 N3 N . 0.000 PA4 C4 C . 0.000 PA4 O4 O . 0.000 PA4 C5 C . 0.000 PA4 O5 O . 0.000 PA4 C6 C . 0.000 PA4 N6 N . 0.000 PA4 H1 H . 0.000 PA4 HO1 H . 0.000 PA4 H2 H . 0.000 PA4 HO2 H . 0.000 PA4 H3 H . 0.000 PA4 HN31 H . 0.000 PA4 HN32 H . 0.000 PA4 H4 H . 0.000 PA4 HO4 H . 0.000 PA4 H5 H . 0.000 PA4 H61 H . 0.000 PA4 H62 H . 0.000 PA4 HN61 H . 0.000 PA4 HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PA4 C1 C2 single PA4 C1 C5 single PA4 C1 O1 single PA4 C1 H1 single PA4 O1 HO1 single PA4 C2 C3 single PA4 C2 O2 single PA4 C2 H2 single PA4 O2 HO2 single PA4 C3 C4 single PA4 C3 N3 single PA4 C3 H3 single PA4 N3 HN31 single PA4 N3 HN32 single PA4 C4 O4 single PA4 C4 O5 single PA4 C4 H4 single PA4 O4 HO4 single PA4 C5 C6 single PA4 C5 O5 single PA4 C5 H5 single PA4 C6 N6 single PA4 C6 H61 single PA4 C6 H62 single PA4 N6 HN61 single PA4 N6 HN62 single # data_comp_PAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAA CM C . 0.000 PAA N1 N . 1.000 PAA C2 C . 0.000 PAA C3 C . 0.000 PAA C4 C . 0.000 PAA C5 C . 0.000 PAA C6 C . 0.000 PAA 'C2'' C . 0.000 PAA 'C1'' C . 0.000 PAA 'O1'' O . 0.000 PAA 'O2'' O . 0.000 PAA HM1 H . 0.000 PAA HM2 H . 0.000 PAA HM3 H . 0.000 PAA H2 H . 0.000 PAA H3 H . 0.000 PAA H5 H . 0.000 PAA H6 H . 0.000 PAA 'H2'1' H . 0.000 PAA 'H2'2' H . 0.000 PAA HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAA CM N1 single PAA CM HM1 single PAA CM HM2 single PAA CM HM3 single PAA N1 C2 single PAA N1 C6 double PAA C2 C3 double PAA C2 H2 single PAA C3 C4 single PAA C3 H3 single PAA C4 C5 double PAA C4 'C2'' single PAA C5 C6 single PAA C5 H5 single PAA C6 H6 single PAA 'C2'' 'C1'' single PAA 'C2'' 'H2'1' single PAA 'C2'' 'H2'2' single PAA 'C1'' 'O1'' double PAA 'C1'' 'O2'' single PAA 'O2'' HO2 single # data_comp_PAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAB 'C1'' C . 0.000 PAB 'O1'' O . 0.000 PAB 'O2'' O . 0.000 PAB C1 C . 0.000 PAB C2 C . 0.000 PAB C3 C . 0.000 PAB C4 C . 0.000 PAB C5 C . 0.000 PAB C6 C . 0.000 PAB N4 N . 0.000 PAB 'HO2'' H . 0.000 PAB H2 H . 0.000 PAB H3 H . 0.000 PAB H5 H . 0.000 PAB H6 H . 0.000 PAB HN41 H . 0.000 PAB HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAB 'C1'' C1 single PAB 'C1'' 'O1'' double PAB 'C1'' 'O2'' single PAB 'O2'' 'HO2'' single PAB C1 C6 double PAB C1 C2 single PAB C2 C3 double PAB C2 H2 single PAB C3 C4 single PAB C3 H3 single PAB C4 C5 double PAB C4 N4 single PAB C5 C6 single PAB C5 H5 single PAB C6 H6 single PAB N4 HN41 single PAB N4 HN42 single # data_comp_PAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAC C1 C . 0.000 PAC C2 C . 0.000 PAC 'C1'' C . 0.000 PAC 'C2'' C . 0.000 PAC 'C3'' C . 0.000 PAC 'C4'' C . 0.000 PAC 'C5'' C . 0.000 PAC 'C6'' C . 0.000 PAC O1 O . 0.000 PAC O2 O . 0.000 PAC H21 H . 0.000 PAC H22 H . 0.000 PAC 'H2'' H . 0.000 PAC 'H3'' H . 0.000 PAC 'H4'' H . 0.000 PAC 'H5'' H . 0.000 PAC 'H6'' H . 0.000 PAC HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAC C1 C2 single PAC C1 O1 double PAC C1 O2 single PAC C2 'C1'' single PAC C2 H21 single PAC C2 H22 single PAC 'C1'' 'C2'' double PAC 'C1'' 'C6'' single PAC 'C2'' 'C3'' single PAC 'C2'' 'H2'' single PAC 'C3'' 'C4'' double PAC 'C3'' 'H3'' single PAC 'C4'' 'C5'' single PAC 'C4'' 'H4'' single PAC 'C5'' 'C6'' double PAC 'C5'' 'H5'' single PAC 'C6'' 'H6'' single PAC O2 HO2 single # data_comp_PAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAD AP P . 0.000 PAD AO1 O . 0.000 PAD AO2 O . 0.000 PAD AO5* O . 0.000 PAD AC5* C . 0.000 PAD AC4* C . 0.000 PAD AO4* O . 0.000 PAD AC3* C . 0.000 PAD AO3* O . 0.000 PAD AC2* C . 0.000 PAD AO2* O . 0.000 PAD AC1* C . 0.000 PAD AN9 N . 0.000 PAD AC8 C . 0.000 PAD AN7 N . 0.000 PAD AC5 C . 0.000 PAD AC6 C . 0.000 PAD AN6 N . 0.000 PAD AN1 N . 0.000 PAD AC2 C . 0.000 PAD AN3 N . 0.000 PAD AC4 C . 0.000 PAD O3 O . 0.000 PAD NP P . 0.000 PAD NO1 O . 0.000 PAD NO2 O . -1.000 PAD NO5* O . 0.000 PAD NC5* C . 0.000 PAD NC4* C . 0.000 PAD NO4* O . 0.000 PAD NC3* C . 0.000 PAD NO3* O . 0.000 PAD NC2* C . 0.000 PAD NO2* O . 0.000 PAD NC1* C . 0.000 PAD NC1 C . 0.000 PAD NN2 N . 1.000 PAD NC3 C . 0.000 PAD NC7 C . 0.000 PAD NO7 O . 0.000 PAD NN7 N . 0.000 PAD NC4 C . 0.000 PAD NC5 C . 0.000 PAD NC6 C . 0.000 PAD HOA2 H . 0.000 PAD AH51 H . 0.000 PAD AH52 H . 0.000 PAD AH4* H . 0.000 PAD AH3* H . 0.000 PAD AHO3 H . 0.000 PAD AH2* H . 0.000 PAD AHO2 H . 0.000 PAD AH1* H . 0.000 PAD AH8 H . 0.000 PAD AH61 H . 0.000 PAD AH62 H . 0.000 PAD AH2 H . 0.000 PAD NH51 H . 0.000 PAD NH52 H . 0.000 PAD NH4* H . 0.000 PAD NH3* H . 0.000 PAD NHO3 H . 0.000 PAD NH2* H . 0.000 PAD NHO2 H . 0.000 PAD NH1* H . 0.000 PAD NH2 H . 0.000 PAD NH71 H . 0.000 PAD NH72 H . 0.000 PAD NH4 H . 0.000 PAD NH5 H . 0.000 PAD NH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAD AP AO1 double PAD AP AO2 single PAD AP AO5* single PAD AP O3 single PAD AO2 HOA2 single PAD AO5* AC5* single PAD AC5* AC4* single PAD AC5* AH51 single PAD AC5* AH52 single PAD AC4* AO4* single PAD AC4* AC3* single PAD AC4* AH4* single PAD AO4* AC1* single PAD AC3* AO3* single PAD AC3* AC2* single PAD AC3* AH3* single PAD AO3* AHO3 single PAD AC2* AO2* single PAD AC2* AC1* single PAD AC2* AH2* single PAD AO2* AHO2 single PAD AC1* AN9 single PAD AC1* AH1* single PAD AN9 AC8 single PAD AN9 AC4 single PAD AC8 AN7 double PAD AC8 AH8 single PAD AN7 AC5 single PAD AC5 AC6 single PAD AC5 AC4 double PAD AC6 AN6 single PAD AC6 AN1 double PAD AN6 AH61 single PAD AN6 AH62 single PAD AN1 AC2 single PAD AC2 AN3 double PAD AC2 AH2 single PAD AN3 AC4 single PAD O3 NP single PAD NP NO1 double PAD NP NO2 single PAD NP NO5* single PAD NO5* NC5* single PAD NC5* NC4* single PAD NC5* NH51 single PAD NC5* NH52 single PAD NC4* NO4* single PAD NC4* NC3* single PAD NC4* NH4* single PAD NO4* NC1* single PAD NC3* NO3* single PAD NC3* NC2* single PAD NC3* NH3* single PAD NO3* NHO3 single PAD NC2* NO2* single PAD NC2* NC1* single PAD NC2* NH2* single PAD NO2* NHO2 single PAD NC1* NC1 single PAD NC1* NH1* single PAD NC1 NN2 double PAD NC1 NC6 single PAD NN2 NC3 single PAD NN2 NH2 single PAD NC3 NC7 single PAD NC3 NC4 double PAD NC7 NO7 double PAD NC7 NN7 single PAD NN7 NH71 single PAD NN7 NH72 single PAD NC4 NC5 single PAD NC4 NH4 single PAD NC5 NC6 double PAD NC5 NH5 single PAD NC6 NH6 single # data_comp_PAG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAG C1 C . 0.000 PAG O1 O . 0.000 PAG 'O2'' O . 0.000 PAG C2 C . 0.000 PAG C3 C . 0.000 PAG O2 O . 0.000 PAG O3 O . 0.000 PAG P P . 0.000 PAG O1P O . 0.000 PAG O2P O . 0.000 PAG O3P O . 0.000 PAG HO2 H . 0.000 PAG H2 H . 0.000 PAG H31 H . 0.000 PAG H32 H . 0.000 PAG HO3 H . 0.000 PAG HOP2 H . 0.000 PAG HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAG C1 C2 single PAG C1 O1 double PAG C1 'O2'' single PAG 'O2'' HO2 single PAG C2 C3 single PAG C2 O2 single PAG C2 H2 single PAG C3 O3 single PAG C3 H31 single PAG C3 H32 single PAG O2 P single PAG O3 HO3 single PAG P O1P double PAG P O2P single PAG P O3P single PAG O2P HOP2 single PAG O3P HOP3 single # data_comp_PAH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAH C1 C . 0.000 PAH C2 C . 0.000 PAH N3 N . 0.000 PAH O3 O . 0.000 PAH O2 O . 0.000 PAH O1P O . 0.000 PAH O2P O . 0.000 PAH O3P O . 0.000 PAH P P . 0.000 PAH H11 H . 0.000 PAH H12 H . 0.000 PAH HN3 H . 0.000 PAH HO3 H . 0.000 PAH HOP2 H . 0.000 PAH HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAH C1 C2 single PAH C1 P single PAH C1 H11 single PAH C1 H12 single PAH C2 N3 single PAH C2 O2 double PAH N3 O3 single PAH N3 HN3 single PAH O3 HO3 single PAH O1P P double PAH O2P P single PAH O2P HOP2 single PAH O3P P single PAH O3P HOP3 single # data_comp_PAL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAL P P . 0.000 PAL O1P O . 0.000 PAL O2P O . 0.000 PAL O3P O . 0.000 PAL C1P C . 0.000 PAL C1 C . 0.000 PAL O1 O . 0.000 PAL N2 N . 0.000 PAL C2 C . 0.000 PAL C4 C . 0.000 PAL O2 O . 0.000 PAL O3 O . 0.000 PAL C3 C . 0.000 PAL C5 C . 0.000 PAL O4 O . 0.000 PAL O5 O . 0.000 PAL HOP2 H . 0.000 PAL HOP3 H . 0.000 PAL H1P1 H . 0.000 PAL H1P2 H . 0.000 PAL HN2 H . 0.000 PAL H2 H . 0.000 PAL HO3 H . 0.000 PAL H31 H . 0.000 PAL H32 H . 0.000 PAL HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAL P O1P double PAL P O2P single PAL P O3P single PAL P C1P single PAL O2P HOP2 single PAL O3P HOP3 single PAL C1P C1 single PAL C1P H1P1 single PAL C1P H1P2 single PAL C1 O1 double PAL C1 N2 single PAL N2 C2 single PAL N2 HN2 single PAL C2 C4 single PAL C2 C3 single PAL C2 H2 single PAL C4 O2 double PAL C4 O3 single PAL O3 HO3 single PAL C3 C5 single PAL C3 H31 single PAL C3 H32 single PAL C5 O4 double PAL C5 O5 single PAL O5 HO5 single # data_comp_PAO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAO N N . 0.000 PAO CA C . 0.000 PAO CB C . 0.000 PAO CG C . 0.000 PAO CD C . 0.000 PAO NE N . 0.000 PAO C C . 0.000 PAO O O . 0.000 PAO OXT O . 0.000 PAO C1 C . 0.000 PAO O1 O . 0.000 PAO C1P C . 0.000 PAO P P . 0.000 PAO O1P O . 0.000 PAO O2P O . 0.000 PAO O3P O . 0.000 PAO HN1 H . 0.000 PAO HN2 H . 0.000 PAO HA H . 0.000 PAO HB1 H . 0.000 PAO HB2 H . 0.000 PAO HG1 H . 0.000 PAO HG2 H . 0.000 PAO HD1 H . 0.000 PAO HD2 H . 0.000 PAO HNE H . 0.000 PAO HXT H . 0.000 PAO HP1 H . 0.000 PAO HP2 H . 0.000 PAO HOP2 H . 0.000 PAO HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAO N CA single PAO N HN1 single PAO N HN2 single PAO CA CB single PAO CA C single PAO CA HA single PAO CB CG single PAO CB HB1 single PAO CB HB2 single PAO CG CD single PAO CG HG1 single PAO CG HG2 single PAO CD NE single PAO CD HD1 single PAO CD HD2 single PAO NE C1 single PAO NE HNE single PAO C O double PAO C OXT single PAO OXT HXT single PAO C1 C1P single PAO C1 O1 double PAO C1P P single PAO C1P HP1 single PAO C1P HP2 single PAO P O1P double PAO P O2P single PAO P O3P single PAO O2P HOP2 single PAO O3P HOP3 single # data_comp_PAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAP PB P . 0.000 PAP O1B O . 0.000 PAP O2B O . 0.000 PAP O3B O . 0.000 PAP PA P . 0.000 PAP O1A O . 0.000 PAP O2A O . 0.000 PAP O3A O . 0.000 PAP O5* O . 0.000 PAP C5* C . 0.000 PAP C4* C . 0.000 PAP O4* O . 0.000 PAP C3* C . 0.000 PAP O3* O . 0.000 PAP P P . 0.000 PAP O1 O . 0.000 PAP O2 O . 0.000 PAP O3 O . 0.000 PAP C2* C . 0.000 PAP O2* O . 0.000 PAP C1* C . 0.000 PAP N9 N . 0.000 PAP C8 C . 0.000 PAP N7 N . 0.000 PAP C5 C . 0.000 PAP C6 C . 0.000 PAP N6 N . 0.000 PAP N1 N . 0.000 PAP C2 C . 0.000 PAP N3 N . 0.000 PAP C4 C . 0.000 PAP HOA2 H . 0.000 PAP HOB2 H . 0.000 PAP HOB3 H . 0.000 PAP H5*1 H . 0.000 PAP H5*2 H . 0.000 PAP H4* H . 0.000 PAP H3* H . 0.000 PAP HO2 H . 0.000 PAP HO3 H . 0.000 PAP H2* H . 0.000 PAP HO2* H . 0.000 PAP H1* H . 0.000 PAP H8 H . 0.000 PAP HN61 H . 0.000 PAP HN62 H . 0.000 PAP H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAP PB O1B double PAP PB O2B single PAP PB O3B single PAP PB O3A single PAP O2B HOB2 single PAP O3B HOB3 single PAP PA O1A double PAP PA O2A single PAP PA O3A single PAP PA O5* single PAP O2A HOA2 single PAP O5* C5* single PAP C5* C4* single PAP C5* H5*1 single PAP C5* H5*2 single PAP C4* O4* single PAP C4* C3* single PAP C4* H4* single PAP O4* C1* single PAP C3* O3* single PAP C3* C2* single PAP C3* H3* single PAP O3* P single PAP P O1 double PAP P O2 single PAP P O3 single PAP O2 HO2 single PAP O3 HO3 single PAP C2* O2* single PAP C2* C1* single PAP C2* H2* single PAP O2* HO2* single PAP C1* N9 single PAP C1* H1* single PAP N9 C8 single PAP N9 C4 single PAP C8 N7 double PAP C8 H8 single PAP N7 C5 single PAP C5 C6 single PAP C5 C4 double PAP C6 N6 single PAP C6 N1 double PAP N6 HN61 single PAP N6 HN62 single PAP N1 C2 single PAP C2 N3 double PAP C2 H2 single PAP N3 C4 single # data_comp_PAQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PAQ N N . 0.000 PAQ CA C . 0.000 PAQ CB C . 0.000 PAQ CG C . 0.000 PAQ CD1 C . 0.000 PAQ O2 O . 0.000 PAQ CD2 C . 0.000 PAQ CE1 C . 0.000 PAQ CE2 C . 0.000 PAQ CZ C . 0.000 PAQ OH O . 0.000 PAQ N1 N . 0.000 PAQ N2 N . 0.000 PAQ C1 C . 0.000 PAQ C2 C . 0.000 PAQ C3 C . 0.000 PAQ C4 C . 0.000 PAQ C5 C . 0.000 PAQ N3 N . 0.000 PAQ C C . 0.000 PAQ O O . 0.000 PAQ OXT O . 0.000 PAQ HN1 H . 0.000 PAQ HN2 H . 0.000 PAQ HA H . 0.000 PAQ HB1 H . 0.000 PAQ HB2 H . 0.000 PAQ HG H . 0.000 PAQ HD2 H . 0.000 PAQ HE1 H . 0.000 PAQ HOH H . 0.000 PAQ H_N1 H . 0.000 PAQ H_N2 H . 0.000 PAQ H2 H . 0.000 PAQ H3 H . 0.000 PAQ H4 H . 0.000 PAQ H5 H . 0.000 PAQ HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PAQ N CA single PAQ N HN1 single PAQ N HN2 single PAQ CA CB single PAQ CA C single PAQ CA HA single PAQ CB CG single PAQ CB HB1 single PAQ CB HB2 single PAQ CG CD1 single PAQ CG CD2 single PAQ CG HG single PAQ CD1 CE1 single PAQ CD1 O2 double PAQ CD2 CE2 double PAQ CD2 HD2 single PAQ CE1 CZ double PAQ CE1 HE1 single PAQ CE2 CZ single PAQ CE2 N1 single PAQ CZ OH single PAQ OH HOH single PAQ N1 N2 single PAQ N1 H_N1 single PAQ N2 C1 single PAQ N2 H_N2 single PAQ C1 C2 single PAQ C1 N3 double PAQ C2 C3 double PAQ C2 H2 single PAQ C3 C4 single PAQ C3 H3 single PAQ C4 C5 double PAQ C4 H4 single PAQ C5 N3 single PAQ C5 H5 single PAQ C O double PAQ C OXT single PAQ OXT HXT single # data_comp_PBA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PBA B B . 0.000 PBA O1 O . 0.000 PBA O2 O . 0.000 PBA CA C . 0.000 PBA CB C . 0.000 PBA CG C . 0.000 PBA CD1 C . 0.000 PBA CD2 C . 0.000 PBA CE1 C . 0.000 PBA CE2 C . 0.000 PBA CZ C . 0.000 PBA HO1 H . 0.000 PBA HO2 H . 0.000 PBA HA1 H . 0.000 PBA HA2 H . 0.000 PBA HB1 H . 0.000 PBA HB2 H . 0.000 PBA HD1 H . 0.000 PBA HD2 H . 0.000 PBA HE1 H . 0.000 PBA HE2 H . 0.000 PBA HZ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PBA B O1 single PBA B O2 single PBA B CA single PBA O1 HO1 single PBA O2 HO2 single PBA CA CB single PBA CA HA1 single PBA CA HA2 single PBA CB CG single PBA CB HB1 single PBA CB HB2 single PBA CG CD1 double PBA CG CD2 single PBA CD1 CE1 single PBA CD1 HD1 single PBA CD2 CE2 double PBA CD2 HD2 single PBA CE1 CZ double PBA CE1 HE1 single PBA CE2 CZ single PBA CE2 HE2 single PBA CZ HZ single # data_comp_PBB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PBB CA C . 0.000 PBB C C . 0.000 PBB O O . 0.000 PBB OXT O . 0.000 PBB N N . 0.000 PBB CB C . 0.000 PBB SG S . 0.000 PBB BR BR . 0.000 PBB C1 C . 0.000 PBB C2 C . 0.000 PBB C3 C . 0.000 PBB C4 C . 0.000 PBB C5 C . 0.000 PBB C6 C . 0.000 PBB C7 C . 0.000 PBB HA H . 0.000 PBB HXT H . 0.000 PBB HN1 H . 0.000 PBB HN2 H . 0.000 PBB HB1 H . 0.000 PBB HB2 H . 0.000 PBB H2 H . 0.000 PBB H3 H . 0.000 PBB H5 H . 0.000 PBB H6 H . 0.000 PBB H71 H . 0.000 PBB H72 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PBB CA C single PBB CA N single PBB CA CB single PBB CA HA single PBB C O double PBB C OXT single PBB OXT HXT single PBB N HN1 single PBB N HN2 single PBB CB SG single PBB CB HB1 single PBB CB HB2 single PBB SG C7 single PBB BR C4 single PBB C1 C2 double PBB C1 C6 single PBB C1 C7 single PBB C2 C3 single PBB C2 H2 single PBB C3 C4 double PBB C3 H3 single PBB C4 C5 single PBB C5 C6 double PBB C5 H5 single PBB C6 H6 single PBB C7 H71 single PBB C7 H72 single # data_comp_PBM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PBM PB PB . 2.000 PBM C1 C . 0.000 PBM C2 C . 0.000 PBM C3 C . 0.000 PBM H11 H . 0.000 PBM H12 H . 0.000 PBM H13 H . 0.000 PBM H21 H . 0.000 PBM H22 H . 0.000 PBM H23 H . 0.000 PBM H31 H . 0.000 PBM H32 H . 0.000 PBM H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PBM PB C1 single PBM PB C2 single PBM PB C3 single PBM C1 H11 single PBM C1 H12 single PBM C1 H13 single PBM C2 H21 single PBM C2 H22 single PBM C2 H23 single PBM C3 H31 single PBM C3 H32 single PBM C3 H33 single # data_comp_PBN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PBN C1 C . 0.000 PBN C2 C . 0.000 PBN C3 C . 0.000 PBN C4 C . 0.000 PBN 'C1'' C . 0.000 PBN 'C2'' C . 0.000 PBN 'C3'' C . 0.000 PBN 'C4'' C . 0.000 PBN 'C5'' C . 0.000 PBN 'C6'' C . 0.000 PBN N N . 0.000 PBN H11 H . 0.000 PBN H12 H . 0.000 PBN H21 H . 0.000 PBN H22 H . 0.000 PBN H31 H . 0.000 PBN H32 H . 0.000 PBN H41 H . 0.000 PBN H42 H . 0.000 PBN 'H2'' H . 0.000 PBN 'H3'' H . 0.000 PBN 'H4'' H . 0.000 PBN 'H5'' H . 0.000 PBN 'H6'' H . 0.000 PBN HN1 H . 0.000 PBN HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PBN C1 C2 single PBN C1 N single PBN C1 H11 single PBN C1 H12 single PBN C2 C3 single PBN C2 H21 single PBN C2 H22 single PBN C3 C4 single PBN C3 H31 single PBN C3 H32 single PBN C4 'C1'' single PBN C4 H41 single PBN C4 H42 single PBN 'C1'' 'C2'' double PBN 'C1'' 'C6'' single PBN 'C2'' 'C3'' single PBN 'C2'' 'H2'' single PBN 'C3'' 'C4'' double PBN 'C3'' 'H3'' single PBN 'C4'' 'C5'' single PBN 'C4'' 'H4'' single PBN 'C5'' 'C6'' double PBN 'C5'' 'H5'' single PBN 'C6'' 'H6'' single PBN N HN1 single PBN N HN2 single # data_comp_PBP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PBP CH C . 0.000 PBP CG C . 0.000 PBP CD1 C . 0.000 PBP CE1 C . 0.000 PBP CD2 C . 0.000 PBP CE2 C . 0.000 PBP CZ C . 0.000 PBP BR BR . 0.000 PBP CR C . 0.000 PBP O O . 0.000 PBP HH1 H . 0.000 PBP HH2 H . 0.000 PBP HH3 H . 0.000 PBP HD1 H . 0.000 PBP HE1 H . 0.000 PBP HD2 H . 0.000 PBP HE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PBP CH CR single PBP CH HH1 single PBP CH HH2 single PBP CH HH3 single PBP CG CD1 double PBP CG CD2 single PBP CG CR single PBP CD1 CE1 single PBP CD1 HD1 single PBP CE1 CZ double PBP CE1 HE1 single PBP CD2 CE2 double PBP CD2 HD2 single PBP CE2 CZ single PBP CE2 HE2 single PBP CZ BR single PBP CR O double # data_comp_PBZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PBZ N2 N . 0.000 PBZ N3 N . 1.000 PBZ C7 C . 0.000 PBZ C4 C . 0.000 PBZ C2 C . 0.000 PBZ C3 C . 0.000 PBZ C5 C . 0.000 PBZ C6 C . 0.000 PBZ C1 C . 0.000 PBZ N1 N . 0.000 PBZ HN11 H . 0.000 PBZ HN12 H . 0.000 PBZ H2 H . 0.000 PBZ H3 H . 0.000 PBZ H5 H . 0.000 PBZ H6 H . 0.000 PBZ HN21 H . 0.000 PBZ HN22 H . 0.000 PBZ HN31 H . 0.000 PBZ HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PBZ N2 C7 single PBZ N2 HN21 single PBZ N2 HN22 single PBZ N3 C7 double PBZ N3 HN31 single PBZ N3 HN32 single PBZ C7 C4 single PBZ C4 C3 single PBZ C4 C5 double PBZ C2 C3 double PBZ C2 C1 single PBZ C2 H2 single PBZ C3 H3 single PBZ C5 C6 single PBZ C5 H5 single PBZ C6 C1 double PBZ C6 H6 single PBZ C1 N1 single PBZ N1 HN11 single PBZ N1 HN12 single # data_comp_PC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PC P1 P . 0.000 PC O1 O . 0.000 PC O3 O . 0.000 PC O4 O . 0.000 PC O2 O . 0.000 PC C1 C . 0.000 PC C2 C . 0.000 PC N1 N . 1.000 PC C3 C . 0.000 PC C4 C . 0.000 PC C5 C . 0.000 PC HO3 H . 0.000 PC HO4 H . 0.000 PC H11 H . 0.000 PC H12 H . 0.000 PC H21 H . 0.000 PC H22 H . 0.000 PC H31 H . 0.000 PC H32 H . 0.000 PC H33 H . 0.000 PC H41 H . 0.000 PC H42 H . 0.000 PC H43 H . 0.000 PC H51 H . 0.000 PC H52 H . 0.000 PC H53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PC P1 O1 double PC P1 O2 single PC P1 O3 single PC P1 O4 single PC O3 HO3 single PC O4 HO4 single PC O2 C1 single PC C1 C2 single PC C1 H11 single PC C1 H12 single PC C2 N1 single PC C2 H21 single PC C2 H22 single PC N1 C3 single PC N1 C4 single PC N1 C5 single PC C3 H31 single PC C3 H32 single PC C3 H33 single PC C4 H41 single PC C4 H42 single PC C4 H43 single PC C5 H51 single PC C5 H52 single PC C5 H53 single # data_comp_PC2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PC2 C1 C . 0.000 PC2 C2 C . 0.000 PC2 C3 C . 0.000 PC2 C4 C . 0.000 PC2 C5 C . 0.000 PC2 C6 C . 0.000 PC2 C7 C . 0.000 PC2 C8 C . 0.000 PC2 C11 C . 0.000 PC2 C12 C . 0.000 PC2 C13 C . 0.000 PC2 C14 C . 0.000 PC2 C15 C . 0.000 PC2 C16 C . 0.000 PC2 C17 C . 0.000 PC2 C18 C . 0.000 PC2 C19 C . 0.000 PC2 C20 C . 0.000 PC2 C21 C . 0.000 PC2 C22 C . 0.000 PC2 C23 C . 0.000 PC2 C24 C . 0.000 PC2 C25 C . 0.000 PC2 C26 C . 0.000 PC2 C27 C . 0.000 PC2 C28 C . 0.000 PC2 C31 C . 0.000 PC2 C32 C . 0.000 PC2 C33 C . 0.000 PC2 C34 C . 0.000 PC2 C35 C . 0.000 PC2 C36 C . 0.000 PC2 C37 C . 0.000 PC2 C38 C . 0.000 PC2 C39 C . 0.000 PC2 C40 C . 0.000 PC2 C41 C . 0.000 PC2 C42 C . 0.000 PC2 C43 C . 0.000 PC2 C44 C . 0.000 PC2 C45 C . 0.000 PC2 C46 C . 0.000 PC2 C47 C . 0.000 PC2 C48 C . 0.000 PC2 N N . 1.000 PC2 O2 O . 0.000 PC2 O3 O . 0.000 PC2 O11 O . 0.000 PC2 O31 O . 0.000 PC2 O1P O . 0.000 PC2 O2P O . 0.000 PC2 O3P O . 0.000 PC2 O4P O . 0.000 PC2 P P . 0.000 PC2 H12 H . 0.000 PC2 H11 H . 0.000 PC2 H2 H . 0.000 PC2 H32 H . 0.000 PC2 H31 H . 0.000 PC2 H42 H . 0.000 PC2 H41 H . 0.000 PC2 H52 H . 0.000 PC2 H51 H . 0.000 PC2 H63 H . 0.000 PC2 H62 H . 0.000 PC2 H61 H . 0.000 PC2 H73 H . 0.000 PC2 H72 H . 0.000 PC2 H71 H . 0.000 PC2 H83 H . 0.000 PC2 H82 H . 0.000 PC2 H81 H . 0.000 PC2 H122 H . 0.000 PC2 H121 H . 0.000 PC2 H132 H . 0.000 PC2 H131 H . 0.000 PC2 H142 H . 0.000 PC2 H141 H . 0.000 PC2 H152 H . 0.000 PC2 H151 H . 0.000 PC2 H162 H . 0.000 PC2 H161 H . 0.000 PC2 H172 H . 0.000 PC2 H171 H . 0.000 PC2 H182 H . 0.000 PC2 H181 H . 0.000 PC2 H192 H . 0.000 PC2 H191 H . 0.000 PC2 H202 H . 0.000 PC2 H201 H . 0.000 PC2 H212 H . 0.000 PC2 H211 H . 0.000 PC2 H222 H . 0.000 PC2 H221 H . 0.000 PC2 H232 H . 0.000 PC2 H231 H . 0.000 PC2 H242 H . 0.000 PC2 H241 H . 0.000 PC2 H252 H . 0.000 PC2 H251 H . 0.000 PC2 H262 H . 0.000 PC2 H261 H . 0.000 PC2 H272 H . 0.000 PC2 H271 H . 0.000 PC2 H283 H . 0.000 PC2 H282 H . 0.000 PC2 H281 H . 0.000 PC2 H322 H . 0.000 PC2 H321 H . 0.000 PC2 H332 H . 0.000 PC2 H331 H . 0.000 PC2 H342 H . 0.000 PC2 H341 H . 0.000 PC2 H352 H . 0.000 PC2 H351 H . 0.000 PC2 H362 H . 0.000 PC2 H361 H . 0.000 PC2 H372 H . 0.000 PC2 H371 H . 0.000 PC2 H382 H . 0.000 PC2 H381 H . 0.000 PC2 H392 H . 0.000 PC2 H391 H . 0.000 PC2 H402 H . 0.000 PC2 H401 H . 0.000 PC2 H412 H . 0.000 PC2 H411 H . 0.000 PC2 H422 H . 0.000 PC2 H421 H . 0.000 PC2 H432 H . 0.000 PC2 H431 H . 0.000 PC2 H442 H . 0.000 PC2 H441 H . 0.000 PC2 H452 H . 0.000 PC2 H451 H . 0.000 PC2 H462 H . 0.000 PC2 H461 H . 0.000 PC2 H472 H . 0.000 PC2 H471 H . 0.000 PC2 H483 H . 0.000 PC2 H482 H . 0.000 PC2 H481 H . 0.000 PC2 HOP2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PC2 C1 C2 single PC2 C1 O3P single PC2 C1 H12 single PC2 C1 H11 single PC2 C2 C3 single PC2 C2 O2 single PC2 C2 H2 single PC2 C3 O3 single PC2 C3 H32 single PC2 C3 H31 single PC2 C4 C5 single PC2 C4 O4P single PC2 C4 H42 single PC2 C4 H41 single PC2 C5 N single PC2 C5 H52 single PC2 C5 H51 single PC2 C6 N single PC2 C6 H63 single PC2 C6 H62 single PC2 C6 H61 single PC2 C7 N single PC2 C7 H73 single PC2 C7 H72 single PC2 C7 H71 single PC2 C8 N single PC2 C8 H83 single PC2 C8 H82 single PC2 C8 H81 single PC2 C11 C12 single PC2 C11 O3 single PC2 C11 O11 double PC2 C12 C13 single PC2 C12 H122 single PC2 C12 H121 single PC2 C13 C14 single PC2 C13 H132 single PC2 C13 H131 single PC2 C14 C15 single PC2 C14 H142 single PC2 C14 H141 single PC2 C15 C16 single PC2 C15 H152 single PC2 C15 H151 single PC2 C16 C17 single PC2 C16 H162 single PC2 C16 H161 single PC2 C17 C18 single PC2 C17 H172 single PC2 C17 H171 single PC2 C18 C19 single PC2 C18 H182 single PC2 C18 H181 single PC2 C19 C20 single PC2 C19 H192 single PC2 C19 H191 single PC2 C20 C21 single PC2 C20 H202 single PC2 C20 H201 single PC2 C21 C22 single PC2 C21 H212 single PC2 C21 H211 single PC2 C22 C23 single PC2 C22 H222 single PC2 C22 H221 single PC2 C23 C24 single PC2 C23 H232 single PC2 C23 H231 single PC2 C24 C25 single PC2 C24 H242 single PC2 C24 H241 single PC2 C25 C26 single PC2 C25 H252 single PC2 C25 H251 single PC2 C26 C27 single PC2 C26 H262 single PC2 C26 H261 single PC2 C27 C28 single PC2 C27 H272 single PC2 C27 H271 single PC2 C28 H283 single PC2 C28 H282 single PC2 C28 H281 single PC2 C31 C32 single PC2 C31 O2 single PC2 C31 O31 double PC2 C32 C33 single PC2 C32 H322 single PC2 C32 H321 single PC2 C33 C34 single PC2 C33 H332 single PC2 C33 H331 single PC2 C34 C35 single PC2 C34 H342 single PC2 C34 H341 single PC2 C35 C36 single PC2 C35 H352 single PC2 C35 H351 single PC2 C36 C37 single PC2 C36 H362 single PC2 C36 H361 single PC2 C37 C38 single PC2 C37 H372 single PC2 C37 H371 single PC2 C38 C39 single PC2 C38 H382 single PC2 C38 H381 single PC2 C39 C40 single PC2 C39 H392 single PC2 C39 H391 single PC2 C40 C41 single PC2 C40 H402 single PC2 C40 H401 single PC2 C41 C42 single PC2 C41 H412 single PC2 C41 H411 single PC2 C42 C43 single PC2 C42 H422 single PC2 C42 H421 single PC2 C43 C44 single PC2 C43 H432 single PC2 C43 H431 single PC2 C44 C45 single PC2 C44 H442 single PC2 C44 H441 single PC2 C45 C46 single PC2 C45 H452 single PC2 C45 H451 single PC2 C46 C47 single PC2 C46 H462 single PC2 C46 H461 single PC2 C47 C48 single PC2 C47 H472 single PC2 C47 H471 single PC2 C48 H483 single PC2 C48 H482 single PC2 C48 H481 single PC2 O1P P double PC2 O2P P single PC2 O2P HOP2 single PC2 O3P P single PC2 O4P P single # data_comp_PCB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCB C1 C . 0.000 PCB C2 C . 0.000 PCB CL2 CL . 0.000 PCB C3 C . 0.000 PCB C4 C . 0.000 PCB C5 C . 0.000 PCB CL5 CL . 0.000 PCB C6 C . 0.000 PCB S S . 0.000 PCB O1 O . 0.000 PCB O2 O . 0.000 PCB CM C . 0.000 PCB 'C1'' C . 0.000 PCB 'C2'' C . 0.000 PCB 'CL2'' CL . 0.000 PCB 'C3'' C . 0.000 PCB 'C4'' C . 0.000 PCB 'C5'' C . 0.000 PCB 'CL5'' CL . 0.000 PCB 'C6'' C . 0.000 PCB 'S'' S . 0.000 PCB 'O1'' O . 0.000 PCB 'O2'' O . 0.000 PCB 'CM'' C . 0.000 PCB H3 H . 0.000 PCB H6 H . 0.000 PCB HM1 H . 0.000 PCB HM2 H . 0.000 PCB HM3 H . 0.000 PCB 'H3'' H . 0.000 PCB 'H6'' H . 0.000 PCB 'HM'1' H . 0.000 PCB 'HM'2' H . 0.000 PCB 'HM'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PCB C1 C2 double PCB C1 C6 single PCB C1 'C1'' single PCB C2 C3 single PCB C2 CL2 single PCB C3 C4 double PCB C3 H3 single PCB C4 C5 single PCB C4 S single PCB C5 C6 double PCB C5 CL5 single PCB C6 H6 single PCB S CM single PCB S O1 double PCB S O2 double PCB CM HM1 single PCB CM HM2 single PCB CM HM3 single PCB 'C1'' 'C2'' double PCB 'C1'' 'C6'' single PCB 'C2'' 'C3'' single PCB 'C2'' 'CL2'' single PCB 'C3'' 'C4'' double PCB 'C3'' 'H3'' single PCB 'C4'' 'C5'' single PCB 'C4'' 'S'' single PCB 'C5'' 'C6'' double PCB 'C5'' 'CL5'' single PCB 'C6'' 'H6'' single PCB 'S'' 'CM'' single PCB 'S'' 'O1'' double PCB 'S'' 'O2'' double PCB 'CM'' 'HM'1' single PCB 'CM'' 'HM'2' single PCB 'CM'' 'HM'3' single # data_comp_PCD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCD N1 N . 0.000 PCD C2 C . 0.000 PCD N3 N . 0.000 PCD C4 C . 0.000 PCD C5 C . 0.000 PCD C6 C . 0.000 PCD O2 O . 0.000 PCD N4 N . 0.000 PCD C1* C . 0.000 PCD C2* C . 0.000 PCD O2* O . 0.000 PCD C3* C . 0.000 PCD C4* C . 0.000 PCD O4* O . 0.000 PCD O3* O . 0.000 PCD C5* C . 0.000 PCD O5* O . 0.000 PCD PA P . 0.000 PCD O1A O . 0.000 PCD O2A O . 0.000 PCD O3A O . 0.000 PCD PB P . 0.000 PCD O1B O . 0.000 PCD O2B O . 0.000 PCD O3B O . 0.000 PCD C10 C . 0.000 PCD 'C9'' C . 0.000 PCD 'C8'' C . 0.000 PCD 'S8'' S . 0.000 PCD 'C7'' C . 0.000 PCD 'S7'' S . 0.000 PCD 'C6'' C . 0.000 PCD C7 C . 0.000 PCD 'O9'' O . 0.000 PCD 'N5'' N . 0.000 PCD C4A C . 0.000 PCD 'N8'' N . 0.000 PCD C4B C . 0.000 PCD 'N1'' N . 0.000 PCD 'C2'' C . 0.000 PCD 'N2'' N . 0.000 PCD 'N3'' N . 1.000 PCD 'C4'' C . 0.000 PCD 'O4'' O . 0.000 PCD MO MO . 0.000 PCD OR1 O . 0.000 PCD OM2 O . 0.000 PCD OM1 O . 0.000 PCD H5 H . 0.000 PCD H6 H . 0.000 PCD H1* H . 0.000 PCD H2* H . 0.000 PCD H2O* H . 0.000 PCD H3* H . 0.000 PCD H4* H . 0.000 PCD H3O* H . 0.000 PCD H5*2 H . 0.000 PCD H5*1 H . 0.000 PCD HOP2 H . 0.000 PCD HOB2 H . 0.000 PCD H102 H . 0.000 PCD H101 H . 0.000 PCD 'H9'' H . 0.000 PCD 'H6'' H . 0.000 PCD H7 H . 0.000 PCD 'H5'' H . 0.000 PCD 'H8'' H . 0.000 PCD 'H3'' H . 0.000 PCD 'H4'' H . 0.000 PCD HR1 H . 0.000 PCD HM2 H . 0.000 PCD HM1 H . 0.000 PCD H42 H . 0.000 PCD H41 H . 0.000 PCD 'H2'2' H . 0.000 PCD 'H2'1' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PCD N1 C2 single PCD N1 C6 single PCD N1 C1* single PCD C2 N3 single PCD C2 O2 double PCD N3 C4 double PCD C4 C5 single PCD C4 N4 single PCD C5 C6 double PCD C5 H5 single PCD C6 H6 single PCD N4 H42 single PCD N4 H41 single PCD C1* C2* single PCD C1* O4* single PCD C1* H1* single PCD C2* O2* single PCD C2* C3* single PCD C2* H2* single PCD O2* H2O* single PCD C3* C4* single PCD C3* O3* single PCD C3* H3* single PCD C4* O4* single PCD C4* C5* single PCD C4* H4* single PCD O3* H3O* single PCD C5* O5* single PCD C5* H5*2 single PCD C5* H5*1 single PCD O5* PA single PCD PA O1A double PCD PA O2A single PCD PA O3A single PCD O2A HOP2 single PCD O3A PB single PCD PB O1B double PCD PB O2B single PCD PB O3B single PCD O2B HOB2 single PCD O3B C10 single PCD C10 'C9'' single PCD C10 H102 single PCD C10 H101 single PCD 'C9'' 'C8'' single PCD 'C9'' 'O9'' single PCD 'C9'' 'H9'' single PCD 'C8'' 'S8'' single PCD 'C8'' 'C7'' double PCD 'S8'' MO single PCD 'C7'' 'S7'' single PCD 'C7'' 'C6'' single PCD 'S7'' MO single PCD 'C6'' C7 single PCD 'C6'' 'N5'' single PCD 'C6'' 'H6'' single PCD C7 'O9'' single PCD C7 'N8'' single PCD C7 H7 single PCD 'N5'' C4A single PCD 'N5'' 'H5'' single PCD C4A C4B double PCD C4A 'C4'' single PCD 'N8'' C4B single PCD 'N8'' 'H8'' single PCD C4B 'N1'' single PCD 'N1'' 'C2'' double PCD 'C2'' 'N2'' single PCD 'C2'' 'N3'' single PCD 'N2'' 'H2'2' single PCD 'N2'' 'H2'1' single PCD 'N3'' 'C4'' double PCD 'N3'' 'H3'' single PCD 'C4'' 'O4'' single PCD 'O4'' 'H4'' single PCD MO OR1 single PCD MO OM2 single PCD MO OM1 single PCD OR1 HR1 single PCD OM2 HM2 single PCD OM1 HM1 single # data_comp_PCG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCG PA P . 0.000 PCG O1A O . 0.000 PCG O2A O . 0.000 PCG O5* O . 0.000 PCG C5* C . 0.000 PCG C4* C . 0.000 PCG O4* O . 0.000 PCG C3* C . 0.000 PCG O3* O . 0.000 PCG C2* C . 0.000 PCG O2* O . 0.000 PCG C1* C . 0.000 PCG N9 N . 0.000 PCG C8 C . 0.000 PCG N7 N . 0.000 PCG C5 C . 0.000 PCG C6 C . 0.000 PCG O6 O . 0.000 PCG N1 N . 0.000 PCG C2 C . 0.000 PCG N2 N . 0.000 PCG N3 N . 0.000 PCG C4 C . 0.000 PCG AHO1 H . 0.000 PCG H5*1 H . 0.000 PCG H5*2 H . 0.000 PCG H4* H . 0.000 PCG H3* H . 0.000 PCG H2* H . 0.000 PCG HO2* H . 0.000 PCG H1* H . 0.000 PCG H8 H . 0.000 PCG HN1 H . 0.000 PCG HN21 H . 0.000 PCG HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PCG PA O1A single PCG PA O2A double PCG PA O5* single PCG PA O3* single PCG O1A AHO1 single PCG O5* C5* single PCG C5* C4* single PCG C5* H5*1 single PCG C5* H5*2 single PCG C4* O4* single PCG C4* C3* single PCG C4* H4* single PCG O4* C1* single PCG C3* O3* single PCG C3* C2* single PCG C3* H3* single PCG C2* O2* single PCG C2* C1* single PCG C2* H2* single PCG O2* HO2* single PCG C1* N9 single PCG C1* H1* single PCG N9 C8 single PCG N9 C4 single PCG C8 N7 double PCG C8 H8 single PCG N7 C5 single PCG C5 C6 single PCG C5 C4 double PCG C6 O6 double PCG C6 N1 single PCG N1 C2 single PCG N1 HN1 single PCG C2 N2 single PCG C2 N3 double PCG N2 HN21 single PCG N2 HN22 single PCG N3 C4 single # data_comp_PCL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCL PT PT . 0.000 PCL CL1 CL . 0.000 PCL CL2 CL . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PCL PT CL1 single PCL PT CL2 single # data_comp_PCM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCM C1 C . 0.000 PCM C2 C . 0.000 PCM C3 C . 0.000 PCM C4 C . 0.000 PCM C5 C . 0.000 PCM C6 C . 0.000 PCM C7 C . 0.000 PCM O8 O . 0.000 PCM C9 C . 0.000 PCM O10 O . 0.000 PCM C11 C . 0.000 PCM C12 C . 0.000 PCM C13 C . 0.000 PCM C14 C . 0.000 PCM C15 C . 0.000 PCM C16 C . 0.000 PCM O17 O . 0.000 PCM N18 N . 0.000 PCM C19 C . 0.000 PCM N20 N . 0.000 PCM C21 C . 0.000 PCM C22 C . 0.000 PCM O23 O . 0.000 PCM C24 C . 0.000 PCM C25 C . 0.000 PCM C26 C . 0.000 PCM C27 C . 0.000 PCM C28 C . 0.000 PCM C29 C . 0.000 PCM C30 C . 0.000 PCM O31 O . 0.000 PCM C32 C . 0.000 PCM O33 O . 0.000 PCM C34 C . 0.000 PCM C35 C . 0.000 PCM C36 C . 0.000 PCM C37 C . 0.000 PCM C38 C . 0.000 PCM C39 C . 0.000 PCM O40 O . 0.000 PCM N41 N . 0.000 PCM C42 C . 0.000 PCM N43 N . 0.000 PCM H1 H . 0.000 PCM H2 H . 0.000 PCM H3 H . 0.000 PCM H5 H . 0.000 PCM H6 H . 0.000 PCM H71 H . 0.000 PCM H72 H . 0.000 PCM H11 H . 0.000 PCM H121 H . 0.000 PCM H122 H . 0.000 PCM H13 H . 0.000 PCM H141 H . 0.000 PCM H142 H . 0.000 PCM H143 H . 0.000 PCM H151 H . 0.000 PCM H152 H . 0.000 PCM H153 H . 0.000 PCM HN8 H . 0.000 PCM H19 H . 0.000 PCM HN2 H . 0.000 PCM H211 H . 0.000 PCM H212 H . 0.000 PCM H24 H . 0.000 PCM H25 H . 0.000 PCM H26 H . 0.000 PCM H28 H . 0.000 PCM H29 H . 0.000 PCM H301 H . 0.000 PCM H302 H . 0.000 PCM H34 H . 0.000 PCM H351 H . 0.000 PCM H352 H . 0.000 PCM H36 H . 0.000 PCM H371 H . 0.000 PCM H372 H . 0.000 PCM H373 H . 0.000 PCM H381 H . 0.000 PCM H382 H . 0.000 PCM H383 H . 0.000 PCM H421 H . 0.000 PCM H422 H . 0.000 PCM HN4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PCM C1 C2 double PCM C1 C6 single PCM C1 H1 single PCM C2 C3 single PCM C2 H2 single PCM C3 C4 double PCM C3 H3 single PCM C4 C5 single PCM C4 C7 single PCM C5 C6 double PCM C5 H5 single PCM C6 H6 single PCM C7 O8 single PCM C7 H71 single PCM C7 H72 single PCM O8 C9 single PCM C9 O10 double PCM C9 N20 single PCM C11 C12 single PCM C11 C16 single PCM C11 N20 single PCM C11 H11 single PCM C12 C13 single PCM C12 H121 single PCM C12 H122 single PCM C13 C14 single PCM C13 C15 single PCM C13 H13 single PCM C14 H141 single PCM C14 H142 single PCM C14 H143 single PCM C15 H151 single PCM C15 H152 single PCM C15 H153 single PCM C16 O17 double PCM C16 N18 single PCM N18 C19 single PCM N18 HN8 single PCM C19 C21 single PCM C19 C22 single PCM C19 H19 single PCM N20 HN2 single PCM C21 N41 single PCM C21 H211 single PCM C21 H212 single PCM C22 O23 double PCM C22 C42 single PCM C24 C25 double PCM C24 C29 single PCM C24 H24 single PCM C25 C26 single PCM C25 H25 single PCM C26 C27 double PCM C26 H26 single PCM C27 C28 single PCM C27 C30 single PCM C28 C29 double PCM C28 H28 single PCM C29 H29 single PCM C30 O31 single PCM C30 H301 single PCM C30 H302 single PCM O31 C32 single PCM C32 O33 double PCM C32 N43 single PCM C34 C35 single PCM C34 C39 single PCM C34 N43 single PCM C34 H34 single PCM C35 C36 single PCM C35 H351 single PCM C35 H352 single PCM C36 C37 single PCM C36 C38 single PCM C36 H36 single PCM C37 H371 single PCM C37 H372 single PCM C37 H373 single PCM C38 H381 single PCM C38 H382 single PCM C38 H383 single PCM C39 O40 double PCM C39 N41 single PCM N41 C42 single PCM C42 H421 single PCM C42 H422 single PCM N43 HN4 single # data_comp_PCP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCP C1 C . 0.000 PCP C2 C . 0.000 PCP C3 C . 0.000 PCP C4 C . 0.000 PCP C5 C . 0.000 PCP CP C . 0.000 PCP O1 O . 0.000 PCP O2 O . 0.000 PCP O3 O . 0.000 PCP OP O . 0.000 PCP P P . 0.000 PCP O1P O . 0.000 PCP O2P O . 0.000 PCP O3P O . 0.000 PCP PA P . 0.000 PCP O1A O . 0.000 PCP O2A O . 0.000 PCP O3A O . 0.000 PCP PB P . 0.000 PCP O1B O . 0.000 PCP O2B O . 0.000 PCP O3B O . 0.000 PCP H1 H . 0.000 PCP H2 H . 0.000 PCP H3 H . 0.000 PCP H4 H . 0.000 PCP H51 H . 0.000 PCP H52 H . 0.000 PCP HP1 H . 0.000 PCP HP2 H . 0.000 PCP HO2 H . 0.000 PCP HO3 H . 0.000 PCP HOP2 H . 0.000 PCP HOP3 H . 0.000 PCP HOA2 H . 0.000 PCP HOB2 H . 0.000 PCP HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PCP C1 C2 single PCP C1 O1 single PCP C1 C5 single PCP C1 H1 single PCP C2 C3 single PCP C2 O2 single PCP C2 H2 single PCP C3 C4 single PCP C3 O3 single PCP C3 H3 single PCP C4 C5 single PCP C4 CP single PCP C4 H4 single PCP C5 H51 single PCP C5 H52 single PCP CP OP single PCP CP HP1 single PCP CP HP2 single PCP O1 PA single PCP O2 HO2 single PCP O3 HO3 single PCP OP P single PCP P O1P double PCP P O2P single PCP P O3P single PCP O2P HOP2 single PCP O3P HOP3 single PCP PA O1A double PCP PA O2A single PCP PA O3A single PCP O2A HOA2 single PCP O3A PB single PCP PB O1B double PCP PB O2B single PCP PB O3B single PCP O2B HOB2 single PCP O3B HOB3 single # data_comp_PCR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCR CB C . 0.000 PCR CG C . 0.000 PCR CD1 C . 0.000 PCR CE1 C . 0.000 PCR CD2 C . 0.000 PCR CE2 C . 0.000 PCR CZ C . 0.000 PCR OH O . 0.000 PCR HB1 H . 0.000 PCR HB2 H . 0.000 PCR HB3 H . 0.000 PCR HD11 H . 0.000 PCR HE11 H . 0.000 PCR HE21 H . 0.000 PCR HD21 H . 0.000 PCR HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PCR CB CG single PCR CB HB1 single PCR CB HB2 single PCR CB HB3 single PCR CG CD1 double PCR CG CD2 single PCR CD1 CE1 single PCR CD1 HD11 single PCR CE1 CZ double PCR CE1 HE11 single PCR CD2 CE2 double PCR CD2 HD21 single PCR CE2 CZ single PCR CE2 HE21 single PCR CZ OH single PCR OH HO1 single # data_comp_PCU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCU CU CU . 0.000 PCU N_A N . 0.000 PCU C1A C . 0.000 PCU C2A C . 0.000 PCU C3A C . 0.000 PCU C4A C . 0.000 PCU C5A C . 0.000 PCU C6A C . 0.000 PCU C7A C . 0.000 PCU C8A C . 0.000 PCU NPA N . 0.000 PCU CMA C . 0.000 PCU C9A C . 0.000 PCU C0A C . 0.000 PCU N_B N . 0.000 PCU C1B C . 0.000 PCU C2B C . 0.000 PCU C3B C . 0.000 PCU C4B C . 0.000 PCU C5B C . 0.000 PCU C6B C . 0.000 PCU C7B C . 0.000 PCU C8B C . 0.000 PCU NPB N . 0.000 PCU CMB C . 0.000 PCU C9B C . 0.000 PCU C0B C . 0.000 PCU N_C N . 0.000 PCU C1C C . 0.000 PCU C2C C . 0.000 PCU C3C C . 0.000 PCU C4C C . 0.000 PCU C5C C . 0.000 PCU C6C C . 0.000 PCU C7C C . 0.000 PCU C8C C . 0.000 PCU NPC N . 0.000 PCU CMC C . 0.000 PCU C9C C . 0.000 PCU C0C C . 0.000 PCU N_D N . 0.000 PCU C1D C . 0.000 PCU C2D C . 0.000 PCU C3D C . 0.000 PCU C4D C . 0.000 PCU C5D C . 0.000 PCU C6D C . 0.000 PCU C7D C . 0.000 PCU C8D C . 0.000 PCU NPD N . 0.000 PCU CMD C . 0.000 PCU C9D C . 0.000 PCU C0D C . 0.000 PCU H2A H . 0.000 PCU H3A H . 0.000 PCU H7A H . 0.000 PCU H8A H . 0.000 PCU HMA1 H . 0.000 PCU HMA2 H . 0.000 PCU HMA3 H . 0.000 PCU H9A H . 0.000 PCU H0A H . 0.000 PCU H2B H . 0.000 PCU H3B H . 0.000 PCU H7B H . 0.000 PCU H8B H . 0.000 PCU HMB1 H . 0.000 PCU HMB2 H . 0.000 PCU HMB3 H . 0.000 PCU H9B H . 0.000 PCU H0B H . 0.000 PCU H2C H . 0.000 PCU H3C H . 0.000 PCU H7C H . 0.000 PCU H8C H . 0.000 PCU HMC1 H . 0.000 PCU HMC2 H . 0.000 PCU HMC3 H . 0.000 PCU H9C H . 0.000 PCU H0C H . 0.000 PCU H2D H . 0.000 PCU H3D H . 0.000 PCU H7D H . 0.000 PCU H8D H . 0.000 PCU HMD1 H . 0.000 PCU HMD2 H . 0.000 PCU HMD3 H . 0.000 PCU H9D H . 0.000 PCU H0D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PCU CU N_A single PCU CU N_B single PCU CU N_C single PCU CU N_D single PCU N_A C1A single PCU N_A C4A single PCU C1A C2A double PCU C1A C5D single PCU C2A C3A single PCU C2A H2A single PCU C3A C4A double PCU C3A H3A single PCU C4A C5A single PCU C5A C6A double PCU C5A C1B single PCU C6A C7A single PCU C6A C0A single PCU C7A C8A double PCU C7A H7A single PCU C8A NPA single PCU C8A H8A single PCU NPA C9A single PCU NPA CMA single PCU CMA HMA1 single PCU CMA HMA2 single PCU CMA HMA3 single PCU C9A C0A double PCU C9A H9A single PCU C0A H0A single PCU N_B C1B single PCU N_B C4B single PCU C1B C2B double PCU C2B C3B single PCU C2B H2B single PCU C3B C4B double PCU C3B H3B single PCU C4B C5B single PCU C5B C6B double PCU C5B C1C single PCU C6B C7B single PCU C6B C0B single PCU C7B C8B double PCU C7B H7B single PCU C8B NPB single PCU C8B H8B single PCU NPB C9B single PCU NPB CMB single PCU CMB HMB1 single PCU CMB HMB2 single PCU CMB HMB3 single PCU C9B C0B double PCU C9B H9B single PCU C0B H0B single PCU N_C C1C single PCU N_C C4C single PCU C1C C2C double PCU C2C C3C single PCU C2C H2C single PCU C3C C4C double PCU C3C H3C single PCU C4C C5C single PCU C5C C6C double PCU C5C C1D single PCU C6C C7C single PCU C6C C0C single PCU C7C C8C double PCU C7C H7C single PCU C8C NPC single PCU C8C H8C single PCU NPC C9C single PCU NPC CMC single PCU CMC HMC1 single PCU CMC HMC2 single PCU CMC HMC3 single PCU C9C C0C double PCU C9C H9C single PCU C0C H0C single PCU N_D C1D single PCU N_D C4D single PCU C1D C2D double PCU C2D C3D single PCU C2D H2D single PCU C3D C4D double PCU C3D H3D single PCU C4D C5D single PCU C5D C6D double PCU C6D C7D single PCU C6D C0D single PCU C7D C8D double PCU C7D H7D single PCU C8D NPD single PCU C8D H8D single PCU NPD C9D single PCU NPD CMD single PCU CMD HMD1 single PCU CMD HMD2 single PCU CMD HMD3 single PCU C9D C0D double PCU C9D H9D single PCU C0D H0D single # data_comp_PD1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PD1 C1 C . 0.000 PD1 C2 C . 0.000 PD1 C3 C . 0.000 PD1 C4 C . 0.000 PD1 C5 C . 0.000 PD1 C6 C . 0.000 PD1 C7 C . 0.000 PD1 C8 C . 0.000 PD1 C9 C . 0.000 PD1 C10 C . 0.000 PD1 C11 C . 0.000 PD1 C12 C . 0.000 PD1 C13 C . 0.000 PD1 C14 C . 0.000 PD1 C15 C . 0.000 PD1 C16 C . 0.000 PD1 C17 C . 0.000 PD1 C18 C . 0.000 PD1 C19 C . 0.000 PD1 C20 C . 0.000 PD1 C21 C . 0.000 PD1 C22 C . 0.000 PD1 C23 C . 0.000 PD1 C24 C . 0.000 PD1 C25 C . 0.000 PD1 C26 C . 0.000 PD1 C27 C . 0.000 PD1 C28 C . 0.000 PD1 N1 N . 0.000 PD1 N2 N . 0.000 PD1 N3 N . 0.000 PD1 N4 N . 0.000 PD1 N5 N . 0.000 PD1 N6 N . 0.000 PD1 N7 N . 0.000 PD1 O1 O . 0.000 PD1 O2 O . 0.000 PD1 O3 O . 0.000 PD1 H11 H . 0.000 PD1 H12 H . 0.000 PD1 H13 H . 0.000 PD1 H21 H . 0.000 PD1 H22 H . 0.000 PD1 H31 H . 0.000 PD1 H32 H . 0.000 PD1 H33 H . 0.000 PD1 H41 H . 0.000 PD1 H42 H . 0.000 PD1 H51 H . 0.000 PD1 H52 H . 0.000 PD1 H61 H . 0.000 PD1 H62 H . 0.000 PD1 H71 H . 0.000 PD1 H72 H . 0.000 PD1 H81 H . 0.000 PD1 H82 H . 0.000 PD1 HN2 H . 0.000 PD1 H10 H . 0.000 PD1 H_13 H . 0.000 PD1 H17 H . 0.000 PD1 H19 H . 0.000 PD1 H_21 H . 0.000 PD1 H221 H . 0.000 PD1 H222 H . 0.000 PD1 H223 H . 0.000 PD1 H231 H . 0.000 PD1 H232 H . 0.000 PD1 H233 H . 0.000 PD1 HN6 H . 0.000 PD1 HN7 H . 0.000 PD1 H261 H . 0.000 PD1 H262 H . 0.000 PD1 H263 H . 0.000 PD1 H271 H . 0.000 PD1 H272 H . 0.000 PD1 H273 H . 0.000 PD1 H281 H . 0.000 PD1 H282 H . 0.000 PD1 H283 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PD1 C1 C2 single PD1 C1 H11 single PD1 C1 H12 single PD1 C1 H13 single PD1 C2 N1 single PD1 C2 H21 single PD1 C2 H22 single PD1 C3 C4 single PD1 C3 H31 single PD1 C3 H32 single PD1 C3 H33 single PD1 C4 N1 single PD1 C4 H41 single PD1 C4 H42 single PD1 C5 C6 single PD1 C5 N1 single PD1 C5 H51 single PD1 C5 H52 single PD1 C6 C7 single PD1 C6 H61 single PD1 C6 H62 single PD1 C7 C8 single PD1 C7 H71 single PD1 C7 H72 single PD1 C8 N2 single PD1 C8 H81 single PD1 C8 H82 single PD1 C9 N2 single PD1 C9 N3 double PD1 C9 N4 single PD1 C10 C11 double PD1 C10 N3 single PD1 C10 H10 single PD1 C11 C12 single PD1 C11 C13 single PD1 C12 N4 double PD1 C12 N5 single PD1 C13 C14 double PD1 C13 H_13 single PD1 C14 C15 single PD1 C14 C16 single PD1 C15 N5 double PD1 C15 N6 single PD1 C16 C17 double PD1 C16 C21 single PD1 C17 C18 single PD1 C17 H17 single PD1 C18 C19 double PD1 C18 O1 single PD1 C19 C20 single PD1 C19 H19 single PD1 C20 C21 double PD1 C20 O2 single PD1 C21 H_21 single PD1 C22 O1 single PD1 C22 H221 single PD1 C22 H222 single PD1 C22 H223 single PD1 C23 O2 single PD1 C23 H231 single PD1 C23 H232 single PD1 C23 H233 single PD1 C24 N6 single PD1 C24 N7 single PD1 C24 O3 double PD1 C25 C26 single PD1 C25 C27 single PD1 C25 C28 single PD1 C25 N7 single PD1 C26 H261 single PD1 C26 H262 single PD1 C26 H263 single PD1 C27 H271 single PD1 C27 H272 single PD1 C27 H273 single PD1 C28 H281 single PD1 C28 H282 single PD1 C28 H283 single PD1 N2 HN2 single PD1 N6 HN6 single PD1 N7 HN7 single # data_comp_PDA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PDA N N . 0.000 PDA N1 N . 0.000 PDA C2 C . 0.000 PDA C2A C . 0.000 PDA C3 C . 0.000 PDA O3A O . 0.000 PDA C4 C . 0.000 PDA C4A C . 0.000 PDA C5 C . 0.000 PDA C5A C . 0.000 PDA OP4 O . 0.000 PDA P P . 0.000 PDA OP1 O . 0.000 PDA OP2 O . 0.000 PDA OP3 O . 0.000 PDA C6 C . 0.000 PDA CA C . 0.000 PDA CB C . 0.000 PDA C C . 0.000 PDA O O . 0.000 PDA OXT O . 0.000 PDA HN H . 0.000 PDA H2A1 H . 0.000 PDA H2A2 H . 0.000 PDA H2A3 H . 0.000 PDA HOA H . 0.000 PDA H4A1 H . 0.000 PDA H4A2 H . 0.000 PDA H5A1 H . 0.000 PDA H5A2 H . 0.000 PDA HO2 H . 0.000 PDA HO3 H . 0.000 PDA H6 H . 0.000 PDA HA H . 0.000 PDA HB1 H . 0.000 PDA HB2 H . 0.000 PDA HB3 H . 0.000 PDA HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PDA N C4A single PDA N CA single PDA N HN single PDA N1 C2 double PDA N1 C6 single PDA C2 C2A single PDA C2 C3 single PDA C2A H2A1 single PDA C2A H2A2 single PDA C2A H2A3 single PDA C3 O3A single PDA C3 C4 double PDA O3A HOA single PDA C4 C4A single PDA C4 C5 single PDA C4A H4A1 single PDA C4A H4A2 single PDA C5 C5A single PDA C5 C6 double PDA C5A OP4 single PDA C5A H5A1 single PDA C5A H5A2 single PDA OP4 P single PDA P OP1 double PDA P OP2 single PDA P OP3 single PDA OP2 HO2 single PDA OP3 HO3 single PDA C6 H6 single PDA CA CB single PDA CA C single PDA CA HA single PDA CB HB1 single PDA CB HB2 single PDA CB HB3 single PDA C O single PDA C OXT double PDA O HO single # data_comp_PDC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PDC N1 N . 0.000 PDC C2 C . 0.000 PDC C3 C . 0.000 PDC C4 C . 0.000 PDC C5 C . 0.000 PDC C6 C . 0.000 PDC C7 C . 0.000 PDC O1 O . 0.000 PDC O2 O . 0.000 PDC C8 C . 0.000 PDC O3 O . 0.000 PDC O4 O . 0.000 PDC H3 H . 0.000 PDC H4 H . 0.000 PDC H5 H . 0.000 PDC HO2 H . 0.000 PDC HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PDC N1 C2 double PDC N1 C6 single PDC C2 C3 single PDC C2 C7 single PDC C3 C4 double PDC C3 H3 single PDC C4 C5 single PDC C4 H4 single PDC C5 C6 double PDC C5 H5 single PDC C6 C8 single PDC C7 O1 double PDC C7 O2 single PDC O2 HO2 single PDC C8 O3 double PDC C8 O4 single PDC O4 HO4 single # data_comp_PDO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PDO C1 C . 0.000 PDO O1 O . 0.000 PDO C2 C . 0.000 PDO C3 C . 0.000 PDO O3 O . 0.000 PDO H11 H . 0.000 PDO H12 H . 0.000 PDO HO1 H . 0.000 PDO H21 H . 0.000 PDO H22 H . 0.000 PDO H31 H . 0.000 PDO H32 H . 0.000 PDO HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PDO C1 C2 single PDO C1 O1 single PDO C1 H11 single PDO C1 H12 single PDO O1 HO1 single PDO C2 C3 single PDO C2 H21 single PDO C2 H22 single PDO C3 O3 single PDO C3 H31 single PDO C3 H32 single PDO O3 HO3 single # data_comp_PDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PDP N1 N . 0.000 PDP C2 C . 0.000 PDP C2A C . 0.000 PDP C3 C . 0.000 PDP O3 O . 0.000 PDP C4 C . 0.000 PDP C4A C . 0.000 PDP O4A O . 0.000 PDP C5 C . 0.000 PDP C6 C . 0.000 PDP C5A C . 0.000 PDP O5A O . 0.000 PDP PA P . 0.000 PDP O1A O . 0.000 PDP O3A O . 0.000 PDP O2A O . 0.000 PDP PB P . 0.000 PDP O1B O . 0.000 PDP O2B O . 0.000 PDP O3B O . 0.000 PDP H2A1 H . 0.000 PDP H2A2 H . 0.000 PDP H2A3 H . 0.000 PDP HO3 H . 0.000 PDP H4A H . 0.000 PDP H5A1 H . 0.000 PDP H5A2 H . 0.000 PDP H6 H . 0.000 PDP HOA2 H . 0.000 PDP HOB2 H . 0.000 PDP HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PDP N1 C2 double PDP N1 C6 single PDP C2 C2A single PDP C2 C3 single PDP C2A H2A1 single PDP C2A H2A2 single PDP C2A H2A3 single PDP C3 O3 single PDP C3 C4 double PDP O3 HO3 single PDP C4 C4A single PDP C4 C5 single PDP C4A O4A double PDP C4A H4A single PDP C5 C6 double PDP C5 C5A single PDP C6 H6 single PDP C5A O5A single PDP C5A H5A1 single PDP C5A H5A2 single PDP O5A PA single PDP PA O1A double PDP PA O2A single PDP PA O3A single PDP O3A PB single PDP O2A HOA2 single PDP PB O1B double PDP PB O2B single PDP PB O3B single PDP O2B HOB2 single PDP O3B HOB3 single # data_comp_PDT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PDT C2 C . 0.000 PDT C1 C . 0.000 PDT S1 S . 0.000 PDT C3 C . 0.000 PDT S2 S . 0.000 PDT H21 H . 0.000 PDT H22 H . 0.000 PDT H11 H . 0.000 PDT H12 H . 0.000 PDT HS1 H . 0.000 PDT H31 H . 0.000 PDT H32 H . 0.000 PDT HS2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PDT C2 C1 single PDT C2 C3 single PDT C2 H21 single PDT C2 H22 single PDT C1 S1 single PDT C1 H11 single PDT C1 H12 single PDT S1 HS1 single PDT C3 S2 single PDT C3 H31 single PDT C3 H32 single PDT S2 HS2 single # data_comp_PDU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PDU O3P O . 0.000 PDU P P . 0.000 PDU O1P O . 0.000 PDU O2P O . 0.000 PDU O5* O . 0.000 PDU C5* C . 0.000 PDU C4* C . 0.000 PDU O4* O . 0.000 PDU C3* C . 0.000 PDU O3* O . 0.000 PDU C2* C . 0.000 PDU C1* C . 0.000 PDU N1 N . 0.000 PDU C2 C . 0.000 PDU O2 O . 0.000 PDU N3 N . 0.000 PDU C4 C . 0.000 PDU O4 O . 0.000 PDU C5 C . 0.000 PDU C5A C . 0.000 PDU C5B C . 0.000 PDU C5M C . 0.000 PDU C6 C . 0.000 PDU HOP3 H . 0.000 PDU HOP2 H . 0.000 PDU H5*1 H . 0.000 PDU H5*2 H . 0.000 PDU H4* H . 0.000 PDU H3* H . 0.000 PDU H2*2 H . 0.000 PDU H1* H . 0.000 PDU H6 H . 0.000 PDU H3 H . 0.000 PDU H5A1 H . 0.000 PDU H5A2 H . 0.000 PDU H5B1 H . 0.000 PDU H5B2 H . 0.000 PDU H5M1 H . 0.000 PDU H5M2 H . 0.000 PDU H5M3 H . 0.000 PDU H2*1 H . 0.000 PDU H3T H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PDU O3P P single PDU O3P HOP3 single PDU P O1P double PDU P O2P single PDU P O5* single PDU O2P HOP2 single PDU O5* C5* single PDU C5* C4* single PDU C5* H5*1 single PDU C5* H5*2 single PDU C4* O4* single PDU C4* C3* single PDU C4* H4* single PDU O4* C1* single PDU C3* C2* single PDU C3* O3* single PDU C3* H3* single PDU O3* H3T single PDU C2* C1* single PDU C2* H2*1 single PDU C2* H2*2 single PDU C1* N1 single PDU C1* H1* single PDU N1 C6 single PDU N1 C2 single PDU C2 O2 double PDU C2 N3 single PDU N3 C4 single PDU N3 H3 single PDU C4 O4 double PDU C4 C5 single PDU C5 C6 double PDU C5 C5A single PDU C5A C5B single PDU C5A H5A1 single PDU C5A H5A2 single PDU C5B C5M single PDU C5B H5B1 single PDU C5B H5B2 single PDU C5M H5M1 single PDU C5M H5M2 single PDU C5M H5M3 single PDU C6 H6 single # data_comp_PE2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PE2 C2 C . 0.000 PE2 C4 C . 0.000 PE2 C5 C . 0.000 PE2 C4* C . 0.000 PE2 O4* O . 0.000 PE2 C3* C . 0.000 PE2 O3* O . 0.000 PE2 C2* C . 0.000 PE2 C12 C . 0.000 PE2 C1* C . 0.000 PE2 N9 N . 0.000 PE2 N3 N . 0.000 PE2 N2 N . 0.000 PE2 N1 N . 0.000 PE2 C6 C . 0.000 PE2 O6 O . 0.000 PE2 N7 N . 0.000 PE2 C8 C . 0.000 PE2 H4*1 H . 0.000 PE2 H4*2 H . 0.000 PE2 HO4* H . 0.000 PE2 H3*1 H . 0.000 PE2 H3*2 H . 0.000 PE2 HO3* H . 0.000 PE2 H2* H . 0.000 PE2 H121 H . 0.000 PE2 H122 H . 0.000 PE2 H1*1 H . 0.000 PE2 H1*2 H . 0.000 PE2 HN21 H . 0.000 PE2 HN22 H . 0.000 PE2 HN1 H . 0.000 PE2 H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PE2 C2 N3 double PE2 C2 N2 single PE2 C2 N1 single PE2 C4 C5 double PE2 C4 N9 single PE2 C4 N3 single PE2 C5 C6 single PE2 C5 N7 single PE2 C4* O4* single PE2 C4* C2* single PE2 C4* H4*1 single PE2 C4* H4*2 single PE2 O4* HO4* single PE2 C3* O3* single PE2 C3* C2* single PE2 C3* H3*1 single PE2 C3* H3*2 single PE2 O3* HO3* single PE2 C2* C12 single PE2 C2* H2* single PE2 C12 C1* single PE2 C12 H121 single PE2 C12 H122 single PE2 C1* N9 single PE2 C1* H1*1 single PE2 C1* H1*2 single PE2 N9 C8 single PE2 N2 HN21 single PE2 N2 HN22 single PE2 N1 C6 single PE2 N1 HN1 single PE2 C6 O6 double PE2 N7 C8 double PE2 C8 H8 single # data_comp_PEA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PEA 'C1'' C . 0.000 PEA 'C6'' C . 0.000 PEA 'C5'' C . 0.000 PEA 'C4'' C . 0.000 PEA 'C3'' C . 0.000 PEA 'C2'' C . 0.000 PEA C2 C . 0.000 PEA C1 C . 0.000 PEA N N . 1.000 PEA 'H6'' H . 0.000 PEA 'H5'' H . 0.000 PEA 'H4'' H . 0.000 PEA 'H3'' H . 0.000 PEA 'H2'' H . 0.000 PEA H21 H . 0.000 PEA H22 H . 0.000 PEA H11 H . 0.000 PEA H12 H . 0.000 PEA HN1 H . 0.000 PEA HN2 H . 0.000 PEA HN3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PEA 'C1'' 'C6'' double PEA 'C1'' 'C2'' single PEA 'C1'' C2 single PEA 'C6'' 'C5'' single PEA 'C6'' 'H6'' single PEA 'C5'' 'C4'' double PEA 'C5'' 'H5'' single PEA 'C4'' 'C3'' single PEA 'C4'' 'H4'' single PEA 'C3'' 'C2'' double PEA 'C3'' 'H3'' single PEA 'C2'' 'H2'' single PEA C2 C1 single PEA C2 H21 single PEA C2 H22 single PEA C1 N single PEA C1 H11 single PEA C1 H12 single PEA N HN1 single PEA N HN2 single PEA N HN3 single # data_comp_PEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PEB CHC C . 0.000 PEB NC N . 0.000 PEB C1C C . 0.000 PEB C2C C . 0.000 PEB C3C C . 0.000 PEB C4C C . 0.000 PEB CMC C . 0.000 PEB CAC C . 0.000 PEB CBC C . 0.000 PEB CGC C . 0.000 PEB O1C O . 0.000 PEB O2C O . 0.000 PEB ND N . 0.000 PEB C1D C . 0.000 PEB C2D C . 0.000 PEB C3D C . 0.000 PEB C4D C . 0.000 PEB CMD C . 0.000 PEB CAD C . 0.000 PEB CBD C . 0.000 PEB OD O . 0.000 PEB NA N . 0.000 PEB C1A C . 0.000 PEB C2A C . 0.000 PEB C3A C . 0.000 PEB C4A C . 0.000 PEB CMA C . 0.000 PEB CBA C . 0.000 PEB OA O . 0.000 PEB CHA C . 0.000 PEB CAA C . 0.000 PEB NB N . 0.000 PEB C1B C . 0.000 PEB C2B C . 0.000 PEB C3B C . 0.000 PEB C4B C . 0.000 PEB CHB C . 0.000 PEB CMB C . 0.000 PEB CAB C . 0.000 PEB CBB C . 0.000 PEB CGB C . 0.000 PEB O1B O . 0.000 PEB O2B O . 0.000 PEB HNC H . 0.000 PEB HND H . 0.000 PEB HNA H . 0.000 PEB H2A1 H . 0.000 PEB HMA1 H . 0.000 PEB HMA2 H . 0.000 PEB HMA3 H . 0.000 PEB H3A1 H . 0.000 PEB HAA1 H . 0.000 PEB HAA2 H . 0.000 PEB HBA1 H . 0.000 PEB HBA2 H . 0.000 PEB HBA3 H . 0.000 PEB HHA1 H . 0.000 PEB HMB1 H . 0.000 PEB HMB2 H . 0.000 PEB HMB3 H . 0.000 PEB HAB1 H . 0.000 PEB HAB2 H . 0.000 PEB HBB1 H . 0.000 PEB HBB2 H . 0.000 PEB HHB1 H . 0.000 PEB HAC1 H . 0.000 PEB HAC2 H . 0.000 PEB HBC1 H . 0.000 PEB HBC2 H . 0.000 PEB HOC2 H . 0.000 PEB HMC1 H . 0.000 PEB HMC2 H . 0.000 PEB HMC3 H . 0.000 PEB HHC1 H . 0.000 PEB HHC2 H . 0.000 PEB H1D1 H . 0.000 PEB HMD1 H . 0.000 PEB HMD2 H . 0.000 PEB HMD3 H . 0.000 PEB HAD1 H . 0.000 PEB HBD1 H . 0.000 PEB HBD2 H . 0.000 PEB HOB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PEB CHC C4C single PEB CHC C1D single PEB CHC HHC1 single PEB CHC HHC2 single PEB NC C1C single PEB NC C4C single PEB NC HNC single PEB C1C C2C double PEB C1C CHB single PEB C2C C3C single PEB C2C CAC single PEB C3C C4C double PEB C3C CMC single PEB CMC HMC1 single PEB CMC HMC2 single PEB CMC HMC3 single PEB CAC CBC single PEB CAC HAC1 single PEB CAC HAC2 single PEB CBC CGC single PEB CBC HBC1 single PEB CBC HBC2 single PEB CGC O1C double PEB CGC O2C single PEB O2C HOC2 single PEB ND HND single PEB ND C1D single PEB ND C4D single PEB C1D C2D single PEB C1D H1D1 single PEB C2D C3D double PEB C2D CMD single PEB C3D C4D single PEB C3D CAD single PEB C4D OD double PEB CMD HMD1 single PEB CMD HMD2 single PEB CMD HMD3 single PEB CAD CBD double PEB CAD HAD1 single PEB CBD HBD1 single PEB CBD HBD2 single PEB NA HNA single PEB NA C1A single PEB NA C4A single PEB C1A C2A single PEB C1A OA double PEB C2A C3A single PEB C2A CMA single PEB C2A H2A1 single PEB C3A C4A single PEB C3A CAA single PEB C3A H3A1 single PEB C4A CHA double PEB CMA HMA1 single PEB CMA HMA2 single PEB CMA HMA3 single PEB CBA CAA single PEB CBA HBA1 single PEB CBA HBA2 single PEB CBA HBA3 single PEB CHA C1B single PEB CHA HHA1 single PEB CAA HAA1 single PEB CAA HAA2 single PEB NB C1B double PEB NB C4B single PEB C1B C2B single PEB C2B C3B double PEB C2B CMB single PEB C3B C4B single PEB C3B CAB single PEB C4B CHB double PEB CHB HHB1 single PEB CMB HMB1 single PEB CMB HMB2 single PEB CMB HMB3 single PEB CAB CBB single PEB CAB HAB1 single PEB CAB HAB2 single PEB CBB CGB single PEB CBB HBB1 single PEB CBB HBB2 single PEB CGB O1B double PEB CGB O2B single PEB O2B HOB2 single # data_comp_PEC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PEC N N . 0.000 PEC CA C . 0.000 PEC CB C . 0.000 PEC SG S . 0.000 PEC SD S . 0.000 PEC C1 C . 0.000 PEC C2 C . 0.000 PEC C3 C . 0.000 PEC C4 C . 0.000 PEC C5 C . 0.000 PEC C C . 0.000 PEC O O . 0.000 PEC OXT O . 0.000 PEC HN1 H . 0.000 PEC HN2 H . 0.000 PEC HA H . 0.000 PEC HB1 H . 0.000 PEC HB2 H . 0.000 PEC H11 H . 0.000 PEC H12 H . 0.000 PEC H21 H . 0.000 PEC H22 H . 0.000 PEC H31 H . 0.000 PEC H32 H . 0.000 PEC H41 H . 0.000 PEC H42 H . 0.000 PEC H51 H . 0.000 PEC H52 H . 0.000 PEC H53 H . 0.000 PEC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PEC N CA single PEC N HN1 single PEC N HN2 single PEC CA CB single PEC CA C single PEC CA HA single PEC CB SG single PEC CB HB1 single PEC CB HB2 single PEC SG SD single PEC SD C1 single PEC C1 C2 single PEC C1 H11 single PEC C1 H12 single PEC C2 C3 single PEC C2 H21 single PEC C2 H22 single PEC C3 C4 single PEC C3 H31 single PEC C3 H32 single PEC C4 C5 single PEC C4 H41 single PEC C4 H42 single PEC C5 H51 single PEC C5 H52 single PEC C5 H53 single PEC C O double PEC C OXT single PEC OXT HXT single # data_comp_PEE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PEE C2 C . 0.000 PEE C1 C . 0.000 PEE N N . 0.000 PEE C3 C . 0.000 PEE C4 C . 0.000 PEE C5 C . 0.000 PEE C10 C . 0.000 PEE C11 C . 0.000 PEE C12 C . 0.000 PEE C13 C . 0.000 PEE C14 C . 0.000 PEE C15 C . 0.000 PEE C16 C . 0.000 PEE C17 C . 0.000 PEE C18 C . 0.000 PEE C19 C . 0.000 PEE C20 C . 0.000 PEE C21 C . 0.000 PEE C22 C . 0.000 PEE C23 C . 0.000 PEE C24 C . 0.000 PEE C25 C . 0.000 PEE C26 C . 0.000 PEE C30 C . 0.000 PEE C31 C . 0.000 PEE C32 C . 0.000 PEE C33 C . 0.000 PEE C34 C . 0.000 PEE C35 C . 0.000 PEE C36 C . 0.000 PEE C37 C . 0.000 PEE C38 C . 0.000 PEE C39 C . 0.000 PEE C40 C . 0.000 PEE C41 C . 0.000 PEE C42 C . 0.000 PEE C43 C . 0.000 PEE C44 C . 0.000 PEE C45 C . 0.000 PEE C46 C . 0.000 PEE O4 O . 0.000 PEE O5 O . 0.000 PEE O2 O . 0.000 PEE O3 O . 0.000 PEE O1P O . 0.000 PEE O2P O . 0.000 PEE O3P O . 0.000 PEE O4P O . 0.000 PEE P P . 0.000 PEE H2 H . 0.000 PEE H11 H . 0.000 PEE H12 H . 0.000 PEE HN1 H . 0.000 PEE HN2 H . 0.000 PEE H31 H . 0.000 PEE H32 H . 0.000 PEE H41 H . 0.000 PEE H42 H . 0.000 PEE H51 H . 0.000 PEE H52 H . 0.000 PEE H101 H . 0.000 PEE H102 H . 0.000 PEE H111 H . 0.000 PEE H112 H . 0.000 PEE H121 H . 0.000 PEE H122 H . 0.000 PEE H131 H . 0.000 PEE H132 H . 0.000 PEE H141 H . 0.000 PEE H142 H . 0.000 PEE H151 H . 0.000 PEE H152 H . 0.000 PEE H161 H . 0.000 PEE H162 H . 0.000 PEE H171 H . 0.000 PEE H172 H . 0.000 PEE H181 H . 0.000 PEE H182 H . 0.000 PEE H191 H . 0.000 PEE H192 H . 0.000 PEE H201 H . 0.000 PEE H202 H . 0.000 PEE H21 H . 0.000 PEE H22 H . 0.000 PEE H231 H . 0.000 PEE H232 H . 0.000 PEE H241 H . 0.000 PEE H242 H . 0.000 PEE H251 H . 0.000 PEE H252 H . 0.000 PEE H261 H . 0.000 PEE H262 H . 0.000 PEE H263 H . 0.000 PEE H311 H . 0.000 PEE H312 H . 0.000 PEE H321 H . 0.000 PEE H322 H . 0.000 PEE H331 H . 0.000 PEE H332 H . 0.000 PEE H341 H . 0.000 PEE H342 H . 0.000 PEE H351 H . 0.000 PEE H352 H . 0.000 PEE H361 H . 0.000 PEE H362 H . 0.000 PEE H371 H . 0.000 PEE H372 H . 0.000 PEE H381 H . 0.000 PEE H382 H . 0.000 PEE H391 H . 0.000 PEE H392 H . 0.000 PEE H401 H . 0.000 PEE H402 H . 0.000 PEE H_41 H . 0.000 PEE H_42 H . 0.000 PEE H431 H . 0.000 PEE H432 H . 0.000 PEE H441 H . 0.000 PEE H442 H . 0.000 PEE H451 H . 0.000 PEE H452 H . 0.000 PEE H461 H . 0.000 PEE H462 H . 0.000 PEE H463 H . 0.000 PEE HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PEE C2 C1 single PEE C2 C3 single PEE C2 O2 single PEE C2 H2 single PEE C1 O3P single PEE C1 H11 single PEE C1 H12 single PEE N C5 single PEE N HN1 single PEE N HN2 single PEE C3 O3 single PEE C3 H31 single PEE C3 H32 single PEE C4 C5 single PEE C4 O4P single PEE C4 H41 single PEE C4 H42 single PEE C5 H51 single PEE C5 H52 single PEE C10 O4 single PEE C10 O2 single PEE C10 H101 single PEE C10 H102 single PEE C11 C12 single PEE C11 O4 single PEE C11 H111 single PEE C11 H112 single PEE C12 C13 single PEE C12 H121 single PEE C12 H122 single PEE C13 C14 single PEE C13 H131 single PEE C13 H132 single PEE C14 C15 single PEE C14 H141 single PEE C14 H142 single PEE C15 C16 single PEE C15 H151 single PEE C15 H152 single PEE C16 C17 single PEE C16 H161 single PEE C16 H162 single PEE C17 C18 single PEE C17 H171 single PEE C17 H172 single PEE C18 C19 single PEE C18 H181 single PEE C18 H182 single PEE C19 C20 single PEE C19 H191 single PEE C19 H192 single PEE C20 C21 single PEE C20 H201 single PEE C20 H202 single PEE C21 C22 double PEE C21 H21 single PEE C22 C23 single PEE C22 H22 single PEE C23 C24 single PEE C23 H231 single PEE C23 H232 single PEE C24 C25 single PEE C24 H241 single PEE C24 H242 single PEE C25 C26 single PEE C25 H251 single PEE C25 H252 single PEE C26 H261 single PEE C26 H262 single PEE C26 H263 single PEE C30 C31 single PEE C30 O5 double PEE C30 O3 single PEE C31 C32 single PEE C31 H311 single PEE C31 H312 single PEE C32 C33 single PEE C32 H321 single PEE C32 H322 single PEE C33 C34 single PEE C33 H331 single PEE C33 H332 single PEE C34 C35 single PEE C34 H341 single PEE C34 H342 single PEE C35 C36 single PEE C35 H351 single PEE C35 H352 single PEE C36 C37 single PEE C36 H361 single PEE C36 H362 single PEE C37 C38 single PEE C37 H371 single PEE C37 H372 single PEE C38 C39 single PEE C38 H381 single PEE C38 H382 single PEE C39 C40 single PEE C39 H391 single PEE C39 H392 single PEE C40 C41 single PEE C40 H401 single PEE C40 H402 single PEE C41 C42 double PEE C41 H_41 single PEE C42 C43 single PEE C42 H_42 single PEE C43 C44 single PEE C43 H431 single PEE C43 H432 single PEE C44 C45 single PEE C44 H441 single PEE C44 H442 single PEE C45 C46 single PEE C45 H451 single PEE C45 H452 single PEE C46 H461 single PEE C46 H462 single PEE C46 H463 single PEE O1P P single PEE O1P HO1 single PEE O2P P double PEE O3P P single PEE O4P P single # data_comp_PEG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PEG C1 C . 0.000 PEG O1 O . 0.000 PEG C2 C . 0.000 PEG O2 O . 0.000 PEG C3 C . 0.000 PEG C4 C . 0.000 PEG O4 O . 0.000 PEG H11 H . 0.000 PEG H12 H . 0.000 PEG HO1 H . 0.000 PEG H21 H . 0.000 PEG H22 H . 0.000 PEG H31 H . 0.000 PEG H32 H . 0.000 PEG H41 H . 0.000 PEG H42 H . 0.000 PEG HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PEG C1 C2 single PEG C1 O1 single PEG C1 H11 single PEG C1 H12 single PEG O1 HO1 single PEG C2 O2 single PEG C2 H21 single PEG C2 H22 single PEG O2 C3 single PEG C3 C4 single PEG C3 H31 single PEG C3 H32 single PEG C4 O4 single PEG C4 H41 single PEG C4 H42 single PEG O4 HO4 single # data_comp_PEO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PEO O1 O . 0.000 PEO O2 O . 0.000 PEO HO1 H . 0.000 PEO HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PEO O1 O2 single PEO O1 HO1 single PEO O2 HO2 single # data_comp_PEP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PEP C1 C . 0.000 PEP O1 O . 0.000 PEP 'O2'' O . 0.000 PEP C2 C . 0.000 PEP C3 C . 0.000 PEP O2 O . 0.000 PEP P P . 0.000 PEP O1P O . 0.000 PEP O2P O . 0.000 PEP O3P O . 0.000 PEP HO2 H . 0.000 PEP H2 H . 0.000 PEP H31 H . 0.000 PEP H32 H . 0.000 PEP H33 H . 0.000 PEP HOP2 H . 0.000 PEP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PEP C1 C2 single PEP C1 O1 double PEP C1 'O2'' single PEP 'O2'' HO2 single PEP C2 C3 single PEP C2 O2 single PEP C2 H2 single PEP C3 H31 single PEP C3 H32 single PEP C3 H33 single PEP O2 P single PEP P O1P double PEP P O2P single PEP P O3P single PEP O2P HOP2 single PEP O3P HOP3 single # data_comp_PET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PET C1 C . 0.000 PET C2 C . 0.000 PET C3 C . 0.000 PET C4 C . 0.000 PET C5 C . 0.000 PET C6 C . 0.000 PET C7 C . 0.000 PET CA C . 0.000 PET CB C . 0.000 PET 'C1'' C . 0.000 PET 'C2'' C . 0.000 PET 'C3'' C . 0.000 PET 'C4'' C . 0.000 PET 'C5'' C . 0.000 PET 'C6'' C . 0.000 PET 'C7'' C . 0.000 PET 'CA'' C . 0.000 PET 'CB'' C . 0.000 PET N1 N . 0.000 PET N2 N . 0.000 PET 'N1'' N . 0.000 PET 'N2'' N . 0.000 PET O1 O . 0.000 PET 'O1'' O . 0.000 PET O2 O . 0.000 PET H2 H . 0.000 PET H3 H . 0.000 PET H5 H . 0.000 PET H6 H . 0.000 PET HA1 H . 0.000 PET HA2 H . 0.000 PET HB1 H . 0.000 PET HB2 H . 0.000 PET 'H2'' H . 0.000 PET 'H3'' H . 0.000 PET 'H5'' H . 0.000 PET 'H6'' H . 0.000 PET 'HA'1' H . 0.000 PET 'HA'2' H . 0.000 PET 'HB'1' H . 0.000 PET 'HB'2' H . 0.000 PET HN1 H . 0.000 PET HN21 H . 0.000 PET HN22 H . 0.000 PET 'HN1'' H . 0.000 PET 'HN'1' H . 0.000 PET 'HN'2' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PET C1 C2 double PET C1 C6 single PET C1 O1 single PET C2 C3 single PET C2 H2 single PET C3 C4 double PET C3 H3 single PET C4 C5 single PET C4 C7 single PET C5 C6 double PET C5 H5 single PET C6 H6 single PET C7 N1 double PET C7 N2 single PET CA CB single PET CA O1 single PET CA HA1 single PET CA HA2 single PET CB O2 single PET CB HB1 single PET CB HB2 single PET 'C1'' 'C2'' double PET 'C1'' 'C6'' single PET 'C1'' 'O1'' single PET 'C2'' 'C3'' single PET 'C2'' 'H2'' single PET 'C3'' 'C4'' double PET 'C3'' 'H3'' single PET 'C4'' 'C5'' single PET 'C4'' 'C7'' single PET 'C5'' 'C6'' double PET 'C5'' 'H5'' single PET 'C6'' 'H6'' single PET 'C7'' 'N1'' double PET 'C7'' 'N2'' single PET 'CA'' 'CB'' single PET 'CA'' 'O1'' single PET 'CA'' 'HA'1' single PET 'CA'' 'HA'2' single PET 'CB'' O2 single PET 'CB'' 'HB'1' single PET 'CB'' 'HB'2' single PET N1 HN1 single PET N2 HN21 single PET N2 HN22 single PET 'N1'' 'HN1'' single PET 'N2'' 'HN'1' single PET 'N2'' 'HN'2' single # data_comp_PFB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PFB C1 C . 0.000 PFB C2 C . 0.000 PFB C3 C . 0.000 PFB C4 C . 0.000 PFB C5 C . 0.000 PFB C6 C . 0.000 PFB C7 C . 0.000 PFB F2 F . 0.000 PFB F3 F . 0.000 PFB F4 F . 0.000 PFB F5 F . 0.000 PFB F6 F . 0.000 PFB O1 O . 0.000 PFB H71 H . 0.000 PFB H72 H . 0.000 PFB HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PFB C1 C2 double PFB C1 C6 single PFB C1 C7 single PFB C2 C3 single PFB C2 F2 single PFB C3 C4 double PFB C3 F3 single PFB C4 C5 single PFB C4 F4 single PFB C5 C6 double PFB C5 F5 single PFB C6 F6 single PFB C7 O1 single PFB C7 H71 single PFB C7 H72 single PFB O1 HO1 single # data_comp_PFG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PFG N1 N . 0.000 PFG C2 C . 0.000 PFG NA2 N . 0.000 PFG N3 N . 0.000 PFG C4 C . 0.000 PFG O4 O . 0.000 PFG C4A C . 0.000 PFG C5 C . 0.000 PFG C6 C . 0.000 PFG C7 C . 0.000 PFG C8 C . 0.000 PFG C8A C . 0.000 PFG C9 C . 0.000 PFG N10 N . 0.000 PFG CP1 C . 0.000 PFG CP2 C . 0.000 PFG CP3 C . 0.000 PFG C11 C . 0.000 PFG C12 C . 0.000 PFG C13 C . 0.000 PFG C14 C . 0.000 PFG C15 C . 0.000 PFG C16 C . 0.000 PFG C C . 0.000 PFG O O . 0.000 PFG NP1 N . 0.000 PFG CA1 C . 0.000 PFG CB1 C . 0.000 PFG CG1 C . 0.000 PFG CD1 C . 0.000 PFG OE1 O . 0.000 PFG CT1 C . 0.000 PFG O11 O . 0.000 PFG O21 O . 0.000 PFG NP2 N . 0.000 PFG CA2 C . 0.000 PFG CB2 C . 0.000 PFG CG2 C . 0.000 PFG CD2 C . 0.000 PFG OE2 O . 0.000 PFG CT2 C . 0.000 PFG O12 O . 0.000 PFG O22 O . 0.000 PFG NP3 N . 0.000 PFG CA3 C . 0.000 PFG CB3 C . 0.000 PFG CG3 C . 0.000 PFG CD3 C . 0.000 PFG OE3 O . 0.000 PFG CT3 C . 0.000 PFG O13 O . 0.000 PFG O23 O . 0.000 PFG NP4 N . 0.000 PFG CA4 C . 0.000 PFG CB4 C . 0.000 PFG CG4 C . 0.000 PFG CD4 C . 0.000 PFG OE4 O . 0.000 PFG OE O . 0.000 PFG CT4 C . 0.000 PFG O14 O . 0.000 PFG O24 O . 0.000 PFG HN1 H . 0.000 PFG HN21 H . 0.000 PFG HN22 H . 0.000 PFG H5 H . 0.000 PFG H7 H . 0.000 PFG H8 H . 0.000 PFG H91 H . 0.000 PFG H92 H . 0.000 PFG HP11 H . 0.000 PFG HP12 H . 0.000 PFG HP3 H . 0.000 PFG H12 H . 0.000 PFG H13 H . 0.000 PFG H15 H . 0.000 PFG H16 H . 0.000 PFG HNP1 H . 0.000 PFG HA1 H . 0.000 PFG HB11 H . 0.000 PFG HB12 H . 0.000 PFG HG11 H . 0.000 PFG HG12 H . 0.000 PFG HO21 H . 0.000 PFG HNP2 H . 0.000 PFG HA2 H . 0.000 PFG HB21 H . 0.000 PFG HB22 H . 0.000 PFG HG21 H . 0.000 PFG HG22 H . 0.000 PFG HO22 H . 0.000 PFG HNP3 H . 0.000 PFG HA3 H . 0.000 PFG HB31 H . 0.000 PFG HB32 H . 0.000 PFG HG31 H . 0.000 PFG HG32 H . 0.000 PFG HO23 H . 0.000 PFG HNP4 H . 0.000 PFG HA4 H . 0.000 PFG HB41 H . 0.000 PFG HB42 H . 0.000 PFG HG41 H . 0.000 PFG HG42 H . 0.000 PFG HO24 H . 0.000 PFG HOE H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PFG N1 C2 single PFG N1 C8A single PFG N1 HN1 single PFG C2 NA2 single PFG C2 N3 double PFG NA2 HN21 single PFG NA2 HN22 single PFG N3 C4 single PFG C4 O4 double PFG C4 C4A single PFG C4A C5 double PFG C4A C8A single PFG C5 C6 single PFG C5 H5 single PFG C6 C7 double PFG C6 C9 single PFG C7 C8 single PFG C7 H7 single PFG C8 C8A double PFG C8 H8 single PFG C9 N10 single PFG C9 H91 single PFG C9 H92 single PFG N10 C14 single PFG N10 CP1 single PFG CP1 CP2 single PFG CP1 HP11 single PFG CP1 HP12 single PFG CP2 CP3 triple PFG CP3 HP3 single PFG C11 C12 double PFG C11 C16 single PFG C11 C single PFG C12 C13 single PFG C12 H12 single PFG C13 C14 double PFG C13 H13 single PFG C14 C15 single PFG C15 C16 double PFG C15 H15 single PFG C16 H16 single PFG C O double PFG C NP1 single PFG NP1 CA1 single PFG NP1 HNP1 single PFG CA1 CB1 single PFG CA1 CT1 single PFG CA1 HA1 single PFG CB1 CG1 single PFG CB1 HB11 single PFG CB1 HB12 single PFG CG1 CD1 single PFG CG1 HG11 single PFG CG1 HG12 single PFG CD1 OE1 double PFG CD1 NP2 single PFG CT1 O11 double PFG CT1 O21 single PFG O21 HO21 single PFG NP2 CA2 single PFG NP2 HNP2 single PFG CA2 CB2 single PFG CA2 CT2 single PFG CA2 HA2 single PFG CB2 CG2 single PFG CB2 HB21 single PFG CB2 HB22 single PFG CG2 CD2 single PFG CG2 HG21 single PFG CG2 HG22 single PFG CD2 OE2 double PFG CD2 NP3 single PFG CT2 O12 double PFG CT2 O22 single PFG O22 HO22 single PFG NP3 CA3 single PFG NP3 HNP3 single PFG CA3 CB3 single PFG CA3 CT3 single PFG CA3 HA3 single PFG CB3 CG3 single PFG CB3 HB31 single PFG CB3 HB32 single PFG CG3 CD3 single PFG CG3 HG31 single PFG CG3 HG32 single PFG CD3 OE3 double PFG CD3 NP4 single PFG CT3 O13 double PFG CT3 O23 single PFG O23 HO23 single PFG NP4 CA4 single PFG NP4 HNP4 single PFG CA4 CB4 single PFG CA4 CT4 single PFG CA4 HA4 single PFG CB4 CG4 single PFG CB4 HB41 single PFG CB4 HB42 single PFG CG4 CD4 single PFG CG4 HG41 single PFG CG4 HG42 single PFG CD4 OE4 double PFG CD4 OE single PFG OE HOE single PFG CT4 O14 double PFG CT4 O24 single PFG O24 HO24 single # data_comp_PFM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PFM N N . 0.000 PFM CA C . 0.000 PFM C C . 0.000 PFM OA O . 0.000 PFM OB O . 0.000 PFM CB C . 0.000 PFM CG C . 0.000 PFM CD C . 0.000 PFM OE O . 0.000 PFM C4B C . 0.000 PFM C4A C . 0.000 PFM C4 C . 0.000 PFM C3 C . 0.000 PFM O3 O . 0.000 PFM C2 C . 0.000 PFM C2A C . 0.000 PFM N1 N . 0.000 PFM C6 C . 0.000 PFM C5 C . 0.000 PFM C5A C . 0.000 PFM P P . 0.000 PFM OP1 O . 0.000 PFM OP2 O . 0.000 PFM OP3 O . 0.000 PFM OP4 O . 0.000 PFM HN1 H . 0.000 PFM HN2 H . 0.000 PFM HA H . 0.000 PFM HOB H . 0.000 PFM HB1 H . 0.000 PFM HB2 H . 0.000 PFM HG H . 0.000 PFM HOE H . 0.000 PFM H4B H . 0.000 PFM H4A H . 0.000 PFM HO3 H . 0.000 PFM H2A1 H . 0.000 PFM H2A2 H . 0.000 PFM H2A3 H . 0.000 PFM H6 H . 0.000 PFM H5A1 H . 0.000 PFM H5A2 H . 0.000 PFM HOP2 H . 0.000 PFM HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PFM N CA single PFM N HN1 single PFM N HN2 single PFM CA C single PFM CA CB single PFM CA HA single PFM C OA double PFM C OB single PFM OB HOB single PFM CB CG single PFM CB HB1 single PFM CB HB2 single PFM CG CD double PFM CG HG single PFM CD OE single PFM CD C4B single PFM OE HOE single PFM C4B C4A double PFM C4B H4B single PFM C4A C4 single PFM C4A H4A single PFM C4 C3 double PFM C4 C5 single PFM C3 O3 single PFM C3 C2 single PFM O3 HO3 single PFM C2 C2A single PFM C2 N1 double PFM C2A H2A1 single PFM C2A H2A2 single PFM C2A H2A3 single PFM N1 C6 single PFM C6 C5 double PFM C6 H6 single PFM C5 C5A single PFM C5A OP4 single PFM C5A H5A1 single PFM C5A H5A2 single PFM P OP1 double PFM P OP2 single PFM P OP3 single PFM P OP4 single PFM OP2 HOP2 single PFM OP3 HOP3 single # data_comp_PFZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PFZ C1 C . 0.000 PFZ O2 O . 0.000 PFZ C3 C . 0.000 PFZ C4 C . 0.000 PFZ C5 C . 0.000 PFZ C6 C . 0.000 PFZ C7 C . 0.000 PFZ C8 C . 0.000 PFZ C9 C . 0.000 PFZ C10 C . 0.000 PFZ N11 N . 0.000 PFZ C12 C . 0.000 PFZ C13 C . 0.000 PFZ C14 C . 0.000 PFZ C15 C . 0.000 PFZ C16 C . 0.000 PFZ C17 C . 0.000 PFZ C18 C . 0.000 PFZ N19 N . 0.000 PFZ C20 C . 0.000 PFZ CL21 CL . 0.000 PFZ CL22 CL . 0.000 PFZ HO2 H . 0.000 PFZ H41 H . 0.000 PFZ H42 H . 0.000 PFZ H51 H . 0.000 PFZ H52 H . 0.000 PFZ H61 H . 0.000 PFZ H62 H . 0.000 PFZ H71 H . 0.000 PFZ H72 H . 0.000 PFZ H81 H . 0.000 PFZ H82 H . 0.000 PFZ H91 H . 0.000 PFZ H92 H . 0.000 PFZ H101 H . 0.000 PFZ H102 H . 0.000 PFZ H103 H . 0.000 PFZ H12 H . 0.000 PFZ H13 H . 0.000 PFZ H15 H . 0.000 PFZ H17 H . 0.000 PFZ H18 H . 0.000 PFZ H20 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PFZ C1 C3 single PFZ C1 C4 single PFZ C1 C5 single PFZ C1 O2 single PFZ O2 HO2 single PFZ C3 C12 double PFZ C3 C16 single PFZ C4 C6 single PFZ C4 H41 single PFZ C4 H42 single PFZ C5 N11 single PFZ C5 H51 single PFZ C5 H52 single PFZ C6 C7 single PFZ C6 H61 single PFZ C6 H62 single PFZ C7 C8 single PFZ C7 H71 single PFZ C7 H72 single PFZ C8 C9 single PFZ C8 H81 single PFZ C8 H82 single PFZ C9 C10 single PFZ C9 H91 single PFZ C9 H92 single PFZ C10 H101 single PFZ C10 H102 single PFZ C10 H103 single PFZ N11 C17 single PFZ N11 C20 single PFZ C12 C13 single PFZ C12 H12 single PFZ C13 C14 double PFZ C13 H13 single PFZ C14 C15 single PFZ C14 CL22 single PFZ C15 C16 double PFZ C15 H15 single PFZ C16 CL21 single PFZ C17 C18 double PFZ C17 H17 single PFZ C18 N19 single PFZ C18 H18 single PFZ N19 C20 double PFZ C20 H20 single # data_comp_PG4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PG4 O1 O . 0.000 PG4 C1 C . 0.000 PG4 C2 C . 0.000 PG4 O2 O . 0.000 PG4 C3 C . 0.000 PG4 C4 C . 0.000 PG4 O3 O . 0.000 PG4 C5 C . 0.000 PG4 C6 C . 0.000 PG4 O4 O . 0.000 PG4 C7 C . 0.000 PG4 C8 C . 0.000 PG4 O5 O . 0.000 PG4 HO5 H . 0.000 PG4 HO1 H . 0.000 PG4 H11 H . 0.000 PG4 H12 H . 0.000 PG4 H21 H . 0.000 PG4 H22 H . 0.000 PG4 H31 H . 0.000 PG4 H32 H . 0.000 PG4 H41 H . 0.000 PG4 H42 H . 0.000 PG4 H51 H . 0.000 PG4 H52 H . 0.000 PG4 H61 H . 0.000 PG4 H62 H . 0.000 PG4 H71 H . 0.000 PG4 H72 H . 0.000 PG4 H81 H . 0.000 PG4 H82 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PG4 O1 C1 single PG4 O1 HO1 single PG4 C1 C2 single PG4 C1 H11 single PG4 C1 H12 single PG4 C2 O2 single PG4 C2 H21 single PG4 C2 H22 single PG4 O2 C3 single PG4 C3 C4 single PG4 C3 H31 single PG4 C3 H32 single PG4 C4 O3 single PG4 C4 H41 single PG4 C4 H42 single PG4 O3 C5 single PG4 C5 C6 single PG4 C5 H51 single PG4 C5 H52 single PG4 C6 O4 single PG4 C6 H61 single PG4 C6 H62 single PG4 O4 C7 single PG4 C7 C8 single PG4 C7 H71 single PG4 C7 H72 single PG4 C8 O5 single PG4 C8 H81 single PG4 C8 H82 single PG4 O5 HO5 single # data_comp_PG5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PG5 C1 C . 0.000 PG5 O1 O . 0.000 PG5 C2 C . 0.000 PG5 C3 C . 0.000 PG5 O2 O . 0.000 PG5 C4 C . 0.000 PG5 C5 C . 0.000 PG5 O3 O . 0.000 PG5 C6 C . 0.000 PG5 C7 C . 0.000 PG5 O4 O . 0.000 PG5 C8 C . 0.000 PG5 H11 H . 0.000 PG5 H12 H . 0.000 PG5 H13 H . 0.000 PG5 H21 H . 0.000 PG5 H22 H . 0.000 PG5 H31 H . 0.000 PG5 H32 H . 0.000 PG5 H41 H . 0.000 PG5 H42 H . 0.000 PG5 H51 H . 0.000 PG5 H52 H . 0.000 PG5 H61 H . 0.000 PG5 H62 H . 0.000 PG5 H71 H . 0.000 PG5 H72 H . 0.000 PG5 H81 H . 0.000 PG5 H82 H . 0.000 PG5 H83 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PG5 C1 O1 single PG5 C1 H11 single PG5 C1 H12 single PG5 C1 H13 single PG5 O1 C2 single PG5 C2 C3 single PG5 C2 H21 single PG5 C2 H22 single PG5 C3 O2 single PG5 C3 H31 single PG5 C3 H32 single PG5 O2 C4 single PG5 C4 C5 single PG5 C4 H41 single PG5 C4 H42 single PG5 C5 O3 single PG5 C5 H51 single PG5 C5 H52 single PG5 O3 C6 single PG5 C6 C7 single PG5 C6 H61 single PG5 C6 H62 single PG5 C7 O4 single PG5 C7 H71 single PG5 C7 H72 single PG5 O4 C8 single PG5 C8 H81 single PG5 C8 H82 single PG5 C8 H83 single # data_comp_PG6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PG6 C1 C . 0.000 PG6 O1 O . 0.000 PG6 C2 C . 0.000 PG6 C3 C . 0.000 PG6 O2 O . 0.000 PG6 C4 C . 0.000 PG6 C5 C . 0.000 PG6 O3 O . 0.000 PG6 C6 C . 0.000 PG6 C7 C . 0.000 PG6 O4 O . 0.000 PG6 C8 C . 0.000 PG6 C9 C . 0.000 PG6 O5 O . 0.000 PG6 C10 C . 0.000 PG6 C11 C . 0.000 PG6 O6 O . 0.000 PG6 C12 C . 0.000 PG6 H11 H . 0.000 PG6 H12 H . 0.000 PG6 H13 H . 0.000 PG6 H21 H . 0.000 PG6 H22 H . 0.000 PG6 H31 H . 0.000 PG6 H32 H . 0.000 PG6 H41 H . 0.000 PG6 H42 H . 0.000 PG6 H51 H . 0.000 PG6 H52 H . 0.000 PG6 H61 H . 0.000 PG6 H62 H . 0.000 PG6 H71 H . 0.000 PG6 H72 H . 0.000 PG6 H81 H . 0.000 PG6 H82 H . 0.000 PG6 H91 H . 0.000 PG6 H92 H . 0.000 PG6 H101 H . 0.000 PG6 H102 H . 0.000 PG6 H111 H . 0.000 PG6 H112 H . 0.000 PG6 H121 H . 0.000 PG6 H122 H . 0.000 PG6 H123 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PG6 C1 O1 single PG6 C1 H11 single PG6 C1 H12 single PG6 C1 H13 single PG6 O1 C2 single PG6 C2 C3 single PG6 C2 H21 single PG6 C2 H22 single PG6 C3 O2 single PG6 C3 H31 single PG6 C3 H32 single PG6 O2 C4 single PG6 C4 C5 single PG6 C4 H41 single PG6 C4 H42 single PG6 C5 O3 single PG6 C5 H51 single PG6 C5 H52 single PG6 O3 C6 single PG6 C6 C7 single PG6 C6 H61 single PG6 C6 H62 single PG6 C7 O4 single PG6 C7 H71 single PG6 C7 H72 single PG6 O4 C8 single PG6 C8 C9 single PG6 C8 H81 single PG6 C8 H82 single PG6 C9 O5 single PG6 C9 H91 single PG6 C9 H92 single PG6 O5 C10 single PG6 C10 C11 single PG6 C10 H101 single PG6 C10 H102 single PG6 C11 O6 single PG6 C11 H111 single PG6 C11 H112 single PG6 O6 C12 single PG6 C12 H121 single PG6 C12 H122 single PG6 C12 H123 single # data_comp_PGC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGC C1 C . 0.000 PGC C2 C . 0.000 PGC N2 N . 0.000 PGC O2 O . 0.000 PGC O1 O . 0.000 PGC O1P O . 0.000 PGC O2P O . 0.000 PGC O3P O . 0.000 PGC O4P O . 0.000 PGC P P . 0.000 PGC H21 H . 0.000 PGC H22 H . 0.000 PGC HN H . 0.000 PGC HO2 H . 0.000 PGC HOP3 H . 0.000 PGC HOP4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGC C1 C2 single PGC C1 N2 single PGC C1 O1 double PGC C2 O1P single PGC C2 H21 single PGC C2 H22 single PGC N2 O2 single PGC N2 HN single PGC O2 HO2 single PGC O1P P single PGC O2P P double PGC O3P P single PGC O3P HOP3 single PGC O4P P single PGC O4P HOP4 single # data_comp_PGD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGD PB P . 0.000 PGD O1B O . 0.000 PGD O2B O . 0.000 PGD O3B O . 0.000 PGD O3A O . 0.000 PGD PA P . 0.000 PGD O1A O . 0.000 PGD O2A O . 0.000 PGD 'O5'' O . 0.000 PGD 'C5'' C . 0.000 PGD 'C4'' C . 0.000 PGD 'O4'' O . 0.000 PGD 'C3'' C . 0.000 PGD 'O3'' O . 0.000 PGD 'C2'' C . 0.000 PGD 'O2'' O . 0.000 PGD 'C1'' C . 0.000 PGD N9 N . 0.000 PGD C8 C . 0.000 PGD N7 N . 0.000 PGD C5 C . 0.000 PGD C6 C . 0.000 PGD O6 O . 0.000 PGD N1 N . 0.000 PGD C2 C . 0.000 PGD N2 N . 0.000 PGD N3 N . 0.000 PGD C4 C . 0.000 PGD C10 C . 0.000 PGD C11 C . 0.000 PGD O11 O . 0.000 PGD C12 C . 0.000 PGD S12 S . 0.000 PGD C13 C . 0.000 PGD S13 S . 0.000 PGD C14 C . 0.000 PGD N15 N . 0.000 PGD C16 C . 0.000 PGD C17 C . 0.000 PGD O17 O . 0.000 PGD N18 N . 0.000 PGD C19 C . 0.000 PGD N19 N . 0.000 PGD N20 N . 0.000 PGD C21 C . 0.000 PGD N22 N . 0.000 PGD C23 C . 0.000 PGD HOB2 H . 0.000 PGD HOA2 H . 0.000 PGD 'H1'' H . 0.000 PGD 'H2'' H . 0.000 PGD 'H3'' H . 0.000 PGD 'H4'' H . 0.000 PGD 'HO2'' H . 0.000 PGD 'HO3'' H . 0.000 PGD 'H5'1' H . 0.000 PGD 'H5'2' H . 0.000 PGD H8 H . 0.000 PGD HN1 H . 0.000 PGD HN21 H . 0.000 PGD HN22 H . 0.000 PGD H101 H . 0.000 PGD H102 H . 0.000 PGD H11 H . 0.000 PGD H12 H . 0.000 PGD H13 H . 0.000 PGD H14 H . 0.000 PGD H191 H . 0.000 PGD H192 H . 0.000 PGD H22 H . 0.000 PGD H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGD PB 'O5'' single PGD PB O1B double PGD PB O2B single PGD PB O3B single PGD O2B HOB2 single PGD O3B PA single PGD O3A PA single PGD O3A C10 single PGD PA O1A double PGD PA O2A single PGD O2A HOA2 single PGD 'O5'' 'C5'' single PGD 'C5'' 'C4'' single PGD 'C5'' 'H5'1' single PGD 'C5'' 'H5'2' single PGD 'C4'' 'O4'' single PGD 'C4'' 'C3'' single PGD 'C4'' 'H4'' single PGD 'O4'' 'C1'' single PGD 'C3'' 'O3'' single PGD 'C3'' 'C2'' single PGD 'C3'' 'H3'' single PGD 'O3'' 'HO3'' single PGD 'C2'' 'O2'' single PGD 'C2'' 'C1'' single PGD 'C2'' 'H2'' single PGD 'O2'' 'HO2'' single PGD 'C1'' N9 single PGD 'C1'' 'H1'' single PGD N9 C8 single PGD N9 C4 single PGD C8 N7 double PGD C8 H8 single PGD N7 C5 single PGD C5 C6 single PGD C5 C4 double PGD C6 O6 double PGD C6 N1 single PGD N1 C2 single PGD N1 HN1 single PGD C2 N2 single PGD C2 N3 double PGD N2 HN21 single PGD N2 HN22 single PGD N3 C4 single PGD C10 C11 single PGD C10 H101 single PGD C10 H102 single PGD C11 C12 single PGD C11 O11 single PGD C11 H11 single PGD O11 C23 single PGD C12 C13 double PGD C12 S12 single PGD S12 H12 single PGD C13 C14 single PGD C13 S13 single PGD S13 H13 single PGD C14 N15 single PGD C14 C23 single PGD C14 H14 single PGD N15 C16 double PGD C16 C17 single PGD C16 C21 single PGD C17 N18 single PGD C17 O17 double PGD N18 C19 double PGD C19 N19 single PGD C19 N20 single PGD N19 H191 single PGD N19 H192 single PGD N20 C21 double PGD C21 N22 single PGD N22 C23 single PGD N22 H22 single PGD C23 H23 single # data_comp_PGE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGE C1 C . 0.000 PGE O1 O . 0.000 PGE C2 C . 0.000 PGE O2 O . 0.000 PGE C3 C . 0.000 PGE C4 C . 0.000 PGE O4 O . 0.000 PGE C6 C . 0.000 PGE C5 C . 0.000 PGE O3 O . 0.000 PGE H1 H . 0.000 PGE H12 H . 0.000 PGE HO1 H . 0.000 PGE H2 H . 0.000 PGE H22 H . 0.000 PGE H3 H . 0.000 PGE H32 H . 0.000 PGE H4 H . 0.000 PGE H42 H . 0.000 PGE HO4 H . 0.000 PGE H6 H . 0.000 PGE H62 H . 0.000 PGE H5 H . 0.000 PGE H52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGE C1 O1 single PGE C1 C2 single PGE C1 H1 single PGE C1 H12 single PGE O1 HO1 single PGE C2 O2 single PGE C2 H2 single PGE C2 H22 single PGE O2 C3 single PGE C3 C4 single PGE C3 H3 single PGE C3 H32 single PGE C4 O3 single PGE C4 H4 single PGE C4 H42 single PGE O4 C6 single PGE O4 HO4 single PGE C6 C5 single PGE C6 H6 single PGE C6 H62 single PGE C5 O3 single PGE C5 H5 single PGE C5 H52 single # data_comp_PGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGL N N . 0.000 PGL C C . 0.000 PGL P P . 0.000 PGL O1 O . 0.000 PGL O2 O . 0.000 PGL HN1 H . 0.000 PGL HN2 H . 0.000 PGL H1 H . 0.000 PGL H2 H . 0.000 PGL HP H . 0.000 PGL HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGL N C single PGL N HN1 single PGL N HN2 single PGL C P single PGL C H1 single PGL C H2 single PGL P O1 double PGL P O2 single PGL P HP single PGL O2 HO2 single # data_comp_PGO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGO C1 C . 0.000 PGO C2 C . 0.000 PGO C3 C . 0.000 PGO O1 O . 0.000 PGO O2 O . 0.000 PGO H11 H . 0.000 PGO H12 H . 0.000 PGO H2 H . 0.000 PGO H31 H . 0.000 PGO H32 H . 0.000 PGO H33 H . 0.000 PGO HO1 H . 0.000 PGO HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGO C1 C2 single PGO C1 O1 single PGO C1 H11 single PGO C1 H12 single PGO C2 C3 single PGO C2 O2 single PGO C2 H2 single PGO C3 H31 single PGO C3 H32 single PGO C3 H33 single PGO O1 HO1 single PGO O2 HO2 single # data_comp_PGP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGP P1 P . 0.000 PGP O4P O . 0.000 PGP O5P O . 0.000 PGP O6P O . 0.000 PGP P P . 0.000 PGP O1P O . 0.000 PGP O2P O . 0.000 PGP O3P O . 0.000 PGP O5* O . 0.000 PGP C5* C . 0.000 PGP C4* C . 0.000 PGP O4* O . 0.000 PGP C3* C . 0.000 PGP O3* O . 0.000 PGP C2* C . 0.000 PGP O2* O . 0.000 PGP C1* C . 0.000 PGP N9 N . 0.000 PGP C8 C . 0.000 PGP N7 N . 0.000 PGP C5 C . 0.000 PGP C6 C . 0.000 PGP O6 O . 0.000 PGP N1 N . 0.000 PGP C2 C . 0.000 PGP N2 N . 0.000 PGP N3 N . 0.000 PGP C4 C . 0.000 PGP HOP2 H . 0.000 PGP HOP3 H . 0.000 PGP HOP5 H . 0.000 PGP HOP6 H . 0.000 PGP H5*1 H . 0.000 PGP H5*2 H . 0.000 PGP H4* H . 0.000 PGP H3* H . 0.000 PGP H2* H . 0.000 PGP HO2* H . 0.000 PGP H1* H . 0.000 PGP H8 H . 0.000 PGP HN1 H . 0.000 PGP HN21 H . 0.000 PGP HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGP P1 O4P double PGP P1 O5P single PGP P1 O6P single PGP P1 O3* single PGP O5P HOP5 single PGP O6P HOP6 single PGP P O1P double PGP P O2P single PGP P O3P single PGP P O5* single PGP O2P HOP2 single PGP O3P HOP3 single PGP O5* C5* single PGP C5* C4* single PGP C5* H5*1 single PGP C5* H5*2 single PGP C4* O4* single PGP C4* C3* single PGP C4* H4* single PGP O4* C1* single PGP C3* O3* single PGP C3* C2* single PGP C3* H3* single PGP C2* O2* single PGP C2* C1* single PGP C2* H2* single PGP O2* HO2* single PGP C1* N9 single PGP C1* H1* single PGP N9 C8 single PGP N9 C4 single PGP C8 N7 double PGP C8 H8 single PGP N7 C5 single PGP C5 C6 single PGP C5 C4 double PGP C6 O6 double PGP C6 N1 single PGP N1 C2 single PGP N1 HN1 single PGP C2 N2 single PGP C2 N3 double PGP N2 HN21 single PGP N2 HN22 single PGP N3 C4 single # data_comp_PGS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGS PA P . 0.000 PGS O1A O . 0.000 PGS O2A O . 0.000 PGS O3A O . 0.000 PGS O5* O . 0.000 PGS C5* C . 0.000 PGS C4* C . 0.000 PGS O4* O . 0.000 PGS C3* C . 0.000 PGS O3* O . 0.000 PGS C2* C . 0.000 PGS O2* O . 0.000 PGS C1* C . 0.000 PGS N9 N . 0.000 PGS C8 C . 0.000 PGS N7 N . 0.000 PGS C5 C . 0.000 PGS C6 C . 0.000 PGS S6 S . 0.000 PGS P P . 0.000 PGS O1P O . 0.000 PGS O2P O . 0.000 PGS O3P O . 0.000 PGS N1 N . 1.000 PGS C2 C . 0.000 PGS N3 N . 0.000 PGS C4 C . 0.000 PGS HOA2 H . 0.000 PGS HOA3 H . 0.000 PGS HOP3 H . 0.000 PGS HOP2 H . 0.000 PGS H1* H . 0.000 PGS H2* H . 0.000 PGS H3* H . 0.000 PGS H4* H . 0.000 PGS HO2* H . 0.000 PGS HO3* H . 0.000 PGS H5*1 H . 0.000 PGS H5*2 H . 0.000 PGS H8 H . 0.000 PGS HN1 H . 0.000 PGS H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGS PA O1A double PGS PA O2A single PGS PA O3A single PGS PA O5* single PGS O2A HOA2 single PGS O3A HOA3 single PGS O5* C5* single PGS C5* C4* single PGS C5* H5*1 single PGS C5* H5*2 single PGS C4* O4* single PGS C4* C3* single PGS C4* H4* single PGS O4* C1* single PGS C3* O3* single PGS C3* C2* single PGS C3* H3* single PGS O3* HO3* single PGS C2* O2* single PGS C2* C1* single PGS C2* H2* single PGS O2* HO2* single PGS C1* N9 single PGS C1* H1* single PGS N9 C8 single PGS N9 C4 single PGS C8 N7 double PGS C8 H8 single PGS N7 C5 single PGS C5 C6 single PGS C5 C4 double PGS C6 S6 single PGS C6 N1 double PGS S6 P single PGS P O1P double PGS P O2P single PGS P O3P single PGS O2P HOP2 single PGS O3P HOP3 single PGS N1 C2 single PGS N1 HN1 single PGS C2 N3 double PGS C2 H2 single PGS N3 C4 single # data_comp_PGU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGU N1 N . 0.000 PGU C2 C . 0.000 PGU C2A C . 0.000 PGU C3 C . 0.000 PGU O3 O . 0.000 PGU C4 C . 0.000 PGU C4A C . 0.000 PGU C5 C . 0.000 PGU C6 C . 0.000 PGU C5A C . 0.000 PGU O4P O . 0.000 PGU P P . 0.000 PGU O1P O . 0.000 PGU O2P O . 0.000 PGU O3P O . 0.000 PGU N N . 0.000 PGU CA C . 0.000 PGU CB C . 0.000 PGU CG C . 0.000 PGU CD C . 0.000 PGU OE1 O . 0.000 PGU OE2 O . 0.000 PGU C C . 0.000 PGU O O . 0.000 PGU OXT O . 0.000 PGU H2A1 H . 0.000 PGU H2A2 H . 0.000 PGU H2A3 H . 0.000 PGU HO3 H . 0.000 PGU H4A1 H . 0.000 PGU H4A2 H . 0.000 PGU H5A1 H . 0.000 PGU H5A2 H . 0.000 PGU H6 H . 0.000 PGU HOP2 H . 0.000 PGU HOP3 H . 0.000 PGU HN H . 0.000 PGU HA H . 0.000 PGU HB1 H . 0.000 PGU HB2 H . 0.000 PGU HG1 H . 0.000 PGU HG2 H . 0.000 PGU HOE H . 0.000 PGU HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGU N1 C2 double PGU N1 C6 single PGU C2 C2A single PGU C2 C3 single PGU C2A H2A1 single PGU C2A H2A2 single PGU C2A H2A3 single PGU C3 O3 single PGU C3 C4 double PGU O3 HO3 single PGU C4 C4A single PGU C4 C5 single PGU C4A N single PGU C4A H4A1 single PGU C4A H4A2 single PGU C5 C6 double PGU C5 C5A single PGU C6 H6 single PGU C5A O4P single PGU C5A H5A1 single PGU C5A H5A2 single PGU O4P P single PGU P O1P double PGU P O2P single PGU P O3P single PGU O2P HOP2 single PGU O3P HOP3 single PGU N CA single PGU N HN single PGU CA CB single PGU CA C single PGU CA HA single PGU CB CG single PGU CB HB1 single PGU CB HB2 single PGU CG CD single PGU CG HG1 single PGU CG HG2 single PGU CD OE1 double PGU CD OE2 single PGU OE2 HOE single PGU C O double PGU C OXT single PGU OXT HXT single # data_comp_PGY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGY N N . 0.000 PGY CA C . 0.000 PGY CB C . 0.000 PGY CG1 C . 0.000 PGY CG2 C . 0.000 PGY CD1 C . 0.000 PGY CD2 C . 0.000 PGY CE C . 0.000 PGY C C . 0.000 PGY O O . 0.000 PGY OXT O . 0.000 PGY HN1 H . 0.000 PGY HN2 H . 0.000 PGY HA H . 0.000 PGY HG1 H . 0.000 PGY HG2 H . 0.000 PGY HD1 H . 0.000 PGY HD2 H . 0.000 PGY HE H . 0.000 PGY HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PGY N CA single PGY N HN1 single PGY N HN2 single PGY CA CB single PGY CA C single PGY CA HA single PGY CB CG1 double PGY CB CG2 single PGY CG1 CD1 single PGY CG1 HG1 single PGY CG2 CD2 double PGY CG2 HG2 single PGY CD1 CE double PGY CD1 HD1 single PGY CD2 CE single PGY CD2 HD2 single PGY CE HE single PGY C O double PGY C OXT single PGY OXT HXT single # data_comp_PH1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PH1 O1 O . 0.000 PH1 C1 C . 0.000 PH1 C2 C . 0.000 PH1 C3 C . 0.000 PH1 C4 C . 0.000 PH1 C5 C . 0.000 PH1 C6 C . 0.000 PH1 C7 C . 0.000 PH1 C8 C . 0.000 PH1 C9 C . 0.000 PH1 C10 C . 0.000 PH1 C11 C . 0.000 PH1 C12 C . 0.000 PH1 C13 C . 0.000 PH1 C14 C . 0.000 PH1 C15 C . 0.000 PH1 C16 C . 0.000 PH1 C17 C . 0.000 PH1 C18 C . 0.000 PH1 C19 C . 0.000 PH1 C20 C . 0.000 PH1 O31 O . 0.000 PH1 C31 C . 0.000 PH1 C32 C . 0.000 PH1 C33 C . 0.000 PH1 C34 C . 0.000 PH1 C35 C . 0.000 PH1 C36 C . 0.000 PH1 C37 C . 0.000 PH1 C38 C . 0.000 PH1 C39 C . 0.000 PH1 C40 C . 0.000 PH1 C41 C . 0.000 PH1 C42 C . 0.000 PH1 C43 C . 0.000 PH1 C44 C . 0.000 PH1 C45 C . 0.000 PH1 C46 C . 0.000 PH1 C47 C . 0.000 PH1 C48 C . 0.000 PH1 C49 C . 0.000 PH1 C50 C . 0.000 PH1 C51 C . 0.000 PH1 C52 C . 0.000 PH1 C53 C . 0.000 PH1 H11 H . 0.000 PH1 H12 H . 0.000 PH1 H21 H . 0.000 PH1 H22 H . 0.000 PH1 H3 H . 0.000 PH1 H41 H . 0.000 PH1 H42 H . 0.000 PH1 H43 H . 0.000 PH1 H51 H . 0.000 PH1 H52 H . 0.000 PH1 H61 H . 0.000 PH1 H62 H . 0.000 PH1 H71 H . 0.000 PH1 H72 H . 0.000 PH1 H8 H . 0.000 PH1 H91 H . 0.000 PH1 H92 H . 0.000 PH1 H93 H . 0.000 PH1 H101 H . 0.000 PH1 H102 H . 0.000 PH1 H111 H . 0.000 PH1 H112 H . 0.000 PH1 H121 H . 0.000 PH1 H122 H . 0.000 PH1 H13 H . 0.000 PH1 H141 H . 0.000 PH1 H142 H . 0.000 PH1 H143 H . 0.000 PH1 H151 H . 0.000 PH1 H152 H . 0.000 PH1 H161 H . 0.000 PH1 H162 H . 0.000 PH1 H171 H . 0.000 PH1 H172 H . 0.000 PH1 H18 H . 0.000 PH1 H191 H . 0.000 PH1 H192 H . 0.000 PH1 H193 H . 0.000 PH1 H201 H . 0.000 PH1 H202 H . 0.000 PH1 H203 H . 0.000 PH1 H311 H . 0.000 PH1 H312 H . 0.000 PH1 H321 H . 0.000 PH1 H322 H . 0.000 PH1 H33 H . 0.000 PH1 H341 H . 0.000 PH1 H342 H . 0.000 PH1 H343 H . 0.000 PH1 H351 H . 0.000 PH1 H352 H . 0.000 PH1 H361 H . 0.000 PH1 H362 H . 0.000 PH1 H371 H . 0.000 PH1 H372 H . 0.000 PH1 H38 H . 0.000 PH1 H391 H . 0.000 PH1 H392 H . 0.000 PH1 H393 H . 0.000 PH1 H401 H . 0.000 PH1 H402 H . 0.000 PH1 H411 H . 0.000 PH1 H412 H . 0.000 PH1 H421 H . 0.000 PH1 H422 H . 0.000 PH1 H_43 H . 0.000 PH1 H441 H . 0.000 PH1 H442 H . 0.000 PH1 H443 H . 0.000 PH1 H451 H . 0.000 PH1 H452 H . 0.000 PH1 H461 H . 0.000 PH1 H462 H . 0.000 PH1 H471 H . 0.000 PH1 H472 H . 0.000 PH1 H48 H . 0.000 PH1 H491 H . 0.000 PH1 H492 H . 0.000 PH1 H493 H . 0.000 PH1 H501 H . 0.000 PH1 H502 H . 0.000 PH1 H503 H . 0.000 PH1 H511 H . 0.000 PH1 H512 H . 0.000 PH1 H_52 H . 0.000 PH1 H531 H . 0.000 PH1 H532 H . 0.000 PH1 H533 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PH1 O1 C1 single PH1 O1 C51 single PH1 C1 C2 single PH1 C1 H11 single PH1 C1 H12 single PH1 C2 C3 single PH1 C2 H21 single PH1 C2 H22 single PH1 C3 C4 single PH1 C3 C5 single PH1 C3 H3 single PH1 C4 H41 single PH1 C4 H42 single PH1 C4 H43 single PH1 C5 C6 single PH1 C5 H51 single PH1 C5 H52 single PH1 C6 C7 single PH1 C6 H61 single PH1 C6 H62 single PH1 C7 C8 single PH1 C7 H71 single PH1 C7 H72 single PH1 C8 C9 single PH1 C8 C10 single PH1 C8 H8 single PH1 C9 H91 single PH1 C9 H92 single PH1 C9 H93 single PH1 C10 C11 single PH1 C10 H101 single PH1 C10 H102 single PH1 C11 C12 single PH1 C11 H111 single PH1 C11 H112 single PH1 C12 C13 single PH1 C12 H121 single PH1 C12 H122 single PH1 C13 C14 single PH1 C13 C15 single PH1 C13 H13 single PH1 C14 H141 single PH1 C14 H142 single PH1 C14 H143 single PH1 C15 C16 single PH1 C15 H151 single PH1 C15 H152 single PH1 C16 C17 single PH1 C16 H161 single PH1 C16 H162 single PH1 C17 C18 single PH1 C17 H171 single PH1 C17 H172 single PH1 C18 C19 single PH1 C18 C20 single PH1 C18 H18 single PH1 C19 H191 single PH1 C19 H192 single PH1 C19 H193 single PH1 C20 H201 single PH1 C20 H202 single PH1 C20 H203 single PH1 O31 C31 single PH1 O31 C52 single PH1 C31 C32 single PH1 C31 H311 single PH1 C31 H312 single PH1 C32 C33 single PH1 C32 H321 single PH1 C32 H322 single PH1 C33 C34 single PH1 C33 C35 single PH1 C33 H33 single PH1 C34 H341 single PH1 C34 H342 single PH1 C34 H343 single PH1 C35 C36 single PH1 C35 H351 single PH1 C35 H352 single PH1 C36 C37 single PH1 C36 H361 single PH1 C36 H362 single PH1 C37 C38 single PH1 C37 H371 single PH1 C37 H372 single PH1 C38 C39 single PH1 C38 C40 single PH1 C38 H38 single PH1 C39 H391 single PH1 C39 H392 single PH1 C39 H393 single PH1 C40 C41 single PH1 C40 H401 single PH1 C40 H402 single PH1 C41 C42 single PH1 C41 H411 single PH1 C41 H412 single PH1 C42 C43 single PH1 C42 H421 single PH1 C42 H422 single PH1 C43 C44 single PH1 C43 C45 single PH1 C43 H_43 single PH1 C44 H441 single PH1 C44 H442 single PH1 C44 H443 single PH1 C45 C46 single PH1 C45 H451 single PH1 C45 H452 single PH1 C46 C47 single PH1 C46 H461 single PH1 C46 H462 single PH1 C47 C48 single PH1 C47 H471 single PH1 C47 H472 single PH1 C48 C49 single PH1 C48 C50 single PH1 C48 H48 single PH1 C49 H491 single PH1 C49 H492 single PH1 C49 H493 single PH1 C50 H501 single PH1 C50 H502 single PH1 C50 H503 single PH1 C51 C52 single PH1 C51 H511 single PH1 C51 H512 single PH1 C52 C53 single PH1 C52 H_52 single PH1 C53 H531 single PH1 C53 H532 single PH1 C53 H533 single # data_comp_PH2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PH2 N1 N . 0.000 PH2 C2 C . 0.000 PH2 C3 C . 0.000 PH2 N4 N . 0.000 PH2 N5 N . 0.000 PH2 C6 C . 0.000 PH2 N6 N . 0.000 PH2 N7 N . 0.000 PH2 C8 C . 0.000 PH2 O8 O . 0.000 PH2 C9 C . 0.000 PH2 C10 C . 0.000 PH2 C11 C . 0.000 PH2 O4 O . 0.000 PH2 H31 H . 0.000 PH2 H32 H . 0.000 PH2 HN4 H . 0.000 PH2 HN61 H . 0.000 PH2 HN62 H . 0.000 PH2 HN7 H . 0.000 PH2 H111 H . 0.000 PH2 H112 H . 0.000 PH2 HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PH2 N1 C2 double PH2 N1 C9 single PH2 C2 C3 single PH2 C2 C11 single PH2 C3 N4 single PH2 C3 H31 single PH2 C3 H32 single PH2 N4 C10 single PH2 N4 HN4 single PH2 N5 C6 double PH2 N5 C10 single PH2 C6 N7 single PH2 C6 N6 single PH2 N6 HN61 single PH2 N6 HN62 single PH2 N7 C8 single PH2 N7 HN7 single PH2 C8 C9 single PH2 C8 O8 double PH2 C9 C10 double PH2 C11 O4 single PH2 C11 H111 single PH2 C11 H112 single PH2 O4 HO4 single # data_comp_PHA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHA N N . 0.000 PHA CA C . 0.000 PHA C C . 0.000 PHA O O . 0.000 PHA CB C . 0.000 PHA CG C . 0.000 PHA CD1 C . 0.000 PHA CD2 C . 0.000 PHA CE1 C . 0.000 PHA CE2 C . 0.000 PHA CZ C . 0.000 PHA H H . 0.000 PHA HA H . 0.000 PHA HN1 H . 0.000 PHA HN2 H . 0.000 PHA HB1 H . 0.000 PHA HB2 H . 0.000 PHA HD1 H . 0.000 PHA HD2 H . 0.000 PHA HE1 H . 0.000 PHA HE2 H . 0.000 PHA HZ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHA N CA single PHA N HN1 single PHA N HN2 single PHA CA C single PHA CA CB single PHA CA HA single PHA C O double PHA C H single PHA CB CG single PHA CB HB1 single PHA CB HB2 single PHA CG CD1 double PHA CG CD2 single PHA CD1 CE1 single PHA CD1 HD1 single PHA CD2 CE2 double PHA CD2 HD2 single PHA CE1 CZ double PHA CE1 HE1 single PHA CE2 CZ single PHA CE2 HE2 single PHA CZ HZ single # data_comp_PHC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHC N N . 0.000 PHC C C . 0.000 PHC O O . 0.000 PHC CA C . 0.000 PHC CB C . 0.000 PHC CG2 C . 0.000 PHC CG C . 0.000 PHC CD1 C . 0.000 PHC CD2 C . 0.000 PHC CE1 C . 0.000 PHC CE2 C . 0.000 PHC CZ C . 0.000 PHC H H . 0.000 PHC HA1 H . 0.000 PHC HA2 H . 0.000 PHC HA3 H . 0.000 PHC HB H . 0.000 PHC HG21 H . 0.000 PHC HG22 H . 0.000 PHC HG23 H . 0.000 PHC HD1 H . 0.000 PHC HD2 H . 0.000 PHC HE1 H . 0.000 PHC HE2 H . 0.000 PHC HZ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHC N CA single PHC N CB single PHC N C single PHC C O double PHC C H single PHC CA HA1 single PHC CA HA2 single PHC CA HA3 single PHC CB CG2 single PHC CB CG single PHC CB HB single PHC CG2 HG21 single PHC CG2 HG22 single PHC CG2 HG23 single PHC CG CD1 double PHC CG CD2 single PHC CD1 CE1 single PHC CD1 HD1 single PHC CD2 CE2 double PHC CD2 HD2 single PHC CE1 CZ double PHC CE1 HE1 single PHC CE2 CZ single PHC CE2 HE2 single PHC CZ HZ single # data_comp_PHD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHD N N . 0.000 PHD CA C . 0.000 PHD C C . 0.000 PHD O O . 0.000 PHD CB C . 0.000 PHD CG C . 0.000 PHD OD1 O . 0.000 PHD OD2 O . 0.000 PHD P P . 0.000 PHD OP1 O . 0.000 PHD OP2 O . 0.000 PHD OP3 O . 0.000 PHD OXT O . 0.000 PHD H2 H . 0.000 PHD H1 H . 0.000 PHD HA H . 0.000 PHD HB2 H . 0.000 PHD HB1 H . 0.000 PHD HO H . 0.000 PHD H3O H . 0.000 PHD H2O H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHD N CA single PHD N H2 single PHD N H1 single PHD CA C single PHD CA CB single PHD CA HA single PHD C O double PHD C OXT single PHD CB CG single PHD CB HB2 single PHD CB HB1 single PHD CG OD1 single PHD CG OD2 double PHD OD1 P single PHD P OP1 double PHD P OP2 single PHD P OP3 single PHD OP2 H2O single PHD OP3 H3O single PHD OXT HO single # data_comp_PHG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHG C1 C . 0.000 PHG C2 C . 0.000 PHG C3 C . 0.000 PHG C4 C . 0.000 PHG C5 C . 0.000 PHG C6 C . 0.000 PHG HG HG . 0.000 PHG H1 H . 0.000 PHG H2 H . 0.000 PHG H3 H . 0.000 PHG H5 H . 0.000 PHG H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHG C1 C2 double PHG C1 C6 single PHG C1 H1 single PHG C2 C3 single PHG C2 H2 single PHG C3 C4 double PHG C3 H3 single PHG C4 C5 single PHG C4 HG single PHG C5 C6 double PHG C5 H5 single PHG C6 H6 single # data_comp_PHI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHI N N . 0.000 PHI CA C . 0.000 PHI CB C . 0.000 PHI CG C . 0.000 PHI CD1 C . 0.000 PHI CD2 C . 0.000 PHI CE1 C . 0.000 PHI CE2 C . 0.000 PHI CZ C . 0.000 PHI I I . 0.000 PHI C C . 0.000 PHI O O . 0.000 PHI OXT O . 0.000 PHI HN1 H . 0.000 PHI HN2 H . 0.000 PHI HA H . 0.000 PHI HB1 H . 0.000 PHI HB2 H . 0.000 PHI HD1 H . 0.000 PHI HD2 H . 0.000 PHI HE1 H . 0.000 PHI HE2 H . 0.000 PHI HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHI N CA single PHI N HN1 single PHI N HN2 single PHI CA CB single PHI CA C single PHI CA HA single PHI CB CG single PHI CB HB1 single PHI CB HB2 single PHI CG CD1 double PHI CG CD2 single PHI CD1 CE1 single PHI CD1 HD1 single PHI CD2 CE2 double PHI CD2 HD2 single PHI CE1 CZ double PHI CE1 HE1 single PHI CE2 CZ single PHI CE2 HE2 single PHI CZ I single PHI C O double PHI C OXT single PHI OXT HXT single # data_comp_PHL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHL N N . 0.000 PHL CA C . 0.000 PHL C C . 0.000 PHL O O . 0.000 PHL CB C . 0.000 PHL CG C . 0.000 PHL CD1 C . 0.000 PHL CD2 C . 0.000 PHL CE1 C . 0.000 PHL CE2 C . 0.000 PHL CZ C . 0.000 PHL H1 H . 0.000 PHL H2 H . 0.000 PHL HO H . 0.000 PHL HA H . 0.000 PHL HN1 H . 0.000 PHL HN2 H . 0.000 PHL HB1 H . 0.000 PHL HB2 H . 0.000 PHL HD1 H . 0.000 PHL HD2 H . 0.000 PHL HE1 H . 0.000 PHL HE2 H . 0.000 PHL HZ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHL N CA single PHL N HN1 single PHL N HN2 single PHL CA C single PHL CA CB single PHL CA HA single PHL C O single PHL C H1 single PHL C H2 single PHL O HO single PHL CB CG single PHL CB HB1 single PHL CB HB2 single PHL CG CD1 double PHL CG CD2 single PHL CD1 CE1 single PHL CD1 HD1 single PHL CD2 CE2 double PHL CD2 HD2 single PHL CE1 CZ double PHL CE1 HE1 single PHL CE2 CZ single PHL CE2 HE2 single PHL CZ HZ single # data_comp_PHM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHM CM C . 0.000 PHM N N . 0.000 PHM CA C . 0.000 PHM CB C . 0.000 PHM CG C . 0.000 PHM CD1 C . 0.000 PHM CD2 C . 0.000 PHM CE1 C . 0.000 PHM CE2 C . 0.000 PHM CZ C . 0.000 PHM C C . 0.000 PHM O O . 0.000 PHM HM1 H . 0.000 PHM HM2 H . 0.000 PHM HM3 H . 0.000 PHM HN1 H . 0.000 PHM HN2 H . 0.000 PHM HA H . 0.000 PHM HB1 H . 0.000 PHM HB2 H . 0.000 PHM HD1 H . 0.000 PHM HD2 H . 0.000 PHM HE1 H . 0.000 PHM HE2 H . 0.000 PHM HZ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHM CM C single PHM CM HM1 single PHM CM HM2 single PHM CM HM3 single PHM N CA single PHM N HN1 single PHM N HN2 single PHM CA CB single PHM CA C single PHM CA HA single PHM CB CG single PHM CB HB1 single PHM CB HB2 single PHM CG CD1 double PHM CG CD2 single PHM CD1 CE1 single PHM CD1 HD1 single PHM CD2 CE2 double PHM CD2 HD2 single PHM CE1 CZ double PHM CE1 HE1 single PHM CE2 CZ single PHM CE2 HE2 single PHM CZ HZ single PHM C O double # data_comp_PHN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHN N1 N . 0.000 PHN C2 C . 0.000 PHN C3 C . 0.000 PHN C4 C . 0.000 PHN C4A C . 0.000 PHN C5 C . 0.000 PHN C6 C . 0.000 PHN C6A C . 0.000 PHN C7 C . 0.000 PHN C8 C . 0.000 PHN C9 C . 0.000 PHN N10 N . 0.000 PHN C10 C . 0.000 PHN C1A C . 0.000 PHN H2 H . 0.000 PHN H3 H . 0.000 PHN H4 H . 0.000 PHN H5 H . 0.000 PHN H6 H . 0.000 PHN H7 H . 0.000 PHN H8 H . 0.000 PHN H9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHN N1 C2 double PHN N1 C1A single PHN C2 C3 single PHN C2 H2 single PHN C3 C4 double PHN C3 H3 single PHN C4 C4A single PHN C4 H4 single PHN C4A C5 double PHN C4A C1A single PHN C5 C6 single PHN C5 H5 single PHN C6 C6A double PHN C6 H6 single PHN C6A C7 single PHN C6A C10 single PHN C7 C8 double PHN C7 H7 single PHN C8 C9 single PHN C8 H8 single PHN C9 N10 double PHN C9 H9 single PHN N10 C10 single PHN C10 C1A double # data_comp_PHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHP C1 C . 0.000 PHP O1 O . 0.000 PHP OA1 O . 0.000 PHP CB1 C . 0.000 PHP CG1 C . 0.000 PHP CD11 C . 0.000 PHP CD12 C . 0.000 PHP CE11 C . 0.000 PHP CE12 C . 0.000 PHP CZ1 C . 0.000 PHP N2 N . 0.000 PHP CA2 C . 0.000 PHP CB2 C . 0.000 PHP CG21 C . 0.000 PHP CG22 C . 0.000 PHP C2 C . 0.000 PHP O2 O . 0.000 PHP N3 N . 0.000 PHP CA3 C . 0.000 PHP CB3 C . 0.000 PHP CG3 C . 0.000 PHP CD31 C . 0.000 PHP CD32 C . 0.000 PHP CE31 C . 0.000 PHP CE32 C . 0.000 PHP CZ3 C . 0.000 PHP P3 P . 0.000 PHP O3 O . 0.000 PHP 'O3'' O . 0.000 PHP N4 N . 0.000 PHP CA4 C . 0.000 PHP CB4 C . 0.000 PHP CG4 C . 0.000 PHP CD41 C . 0.000 PHP CD42 C . 0.000 PHP CE41 C . 0.000 PHP CE42 C . 0.000 PHP CZ4 C . 0.000 PHP N5 N . 0.000 PHP CA5 C . 0.000 PHP CB5 C . 0.000 PHP CG51 C . 0.000 PHP CG52 C . 0.000 PHP C5 C . 0.000 PHP O5 O . 0.000 PHP CB6 C . 0.000 PHP CG6 C . 0.000 PHP CD61 C . 0.000 PHP CE61 C . 0.000 PHP CE62 C . 0.000 PHP CD62 C . 0.000 PHP CZ6 C . 0.000 PHP OA6 O . 0.000 PHP C6 C . 0.000 PHP O6 O . 0.000 PHP HB11 H . 0.000 PHP HB12 H . 0.000 PHP HD11 H . 0.000 PHP HD12 H . 0.000 PHP HE11 H . 0.000 PHP HE12 H . 0.000 PHP HZ1 H . 0.000 PHP HN2 H . 0.000 PHP HA2 H . 0.000 PHP HB2 H . 0.000 PHP HG21 H . 0.000 PHP HG22 H . 0.000 PHP HG23 H . 0.000 PHP HG24 H . 0.000 PHP HG25 H . 0.000 PHP HG26 H . 0.000 PHP HN3 H . 0.000 PHP HA3 H . 0.000 PHP HB31 H . 0.000 PHP HB32 H . 0.000 PHP HD31 H . 0.000 PHP HD32 H . 0.000 PHP HE31 H . 0.000 PHP HE32 H . 0.000 PHP HZ3 H . 0.000 PHP 'HO3'' H . 0.000 PHP HN4 H . 0.000 PHP HA4 H . 0.000 PHP HB41 H . 0.000 PHP HB42 H . 0.000 PHP HD41 H . 0.000 PHP HD42 H . 0.000 PHP HE41 H . 0.000 PHP HE42 H . 0.000 PHP HZ4 H . 0.000 PHP HN5 H . 0.000 PHP HA5 H . 0.000 PHP HB5 H . 0.000 PHP HG51 H . 0.000 PHP HG52 H . 0.000 PHP HG53 H . 0.000 PHP HG54 H . 0.000 PHP HG55 H . 0.000 PHP HG56 H . 0.000 PHP HB61 H . 0.000 PHP HB62 H . 0.000 PHP HD61 H . 0.000 PHP HD62 H . 0.000 PHP HE61 H . 0.000 PHP HE62 H . 0.000 PHP HZ6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHP C1 O1 double PHP C1 OA1 single PHP C1 N2 single PHP OA1 CB1 single PHP CB1 CG1 single PHP CB1 HB11 single PHP CB1 HB12 single PHP CG1 CD11 double PHP CG1 CD12 single PHP CD11 CE11 single PHP CD11 HD11 single PHP CD12 CE12 double PHP CD12 HD12 single PHP CE11 CZ1 double PHP CE11 HE11 single PHP CE12 CZ1 single PHP CE12 HE12 single PHP CZ1 HZ1 single PHP N2 CA2 single PHP N2 HN2 single PHP CA2 CB2 single PHP CA2 C2 single PHP CA2 HA2 single PHP CB2 CG21 single PHP CB2 CG22 single PHP CB2 HB2 single PHP CG21 HG21 single PHP CG21 HG22 single PHP CG21 HG23 single PHP CG22 HG24 single PHP CG22 HG25 single PHP CG22 HG26 single PHP C2 O2 double PHP C2 N3 single PHP N3 CA3 single PHP N3 HN3 single PHP CA3 CB3 single PHP CA3 P3 single PHP CA3 HA3 single PHP CB3 CG3 single PHP CB3 HB31 single PHP CB3 HB32 single PHP CG3 CD31 double PHP CG3 CD32 single PHP CD31 CE31 single PHP CD31 HD31 single PHP CD32 CE32 double PHP CD32 HD32 single PHP CE31 CZ3 double PHP CE31 HE31 single PHP CE32 CZ3 single PHP CE32 HE32 single PHP CZ3 HZ3 single PHP P3 CA4 single PHP P3 O3 double PHP P3 'O3'' single PHP 'O3'' 'HO3'' single PHP N4 C5 single PHP N4 CA4 single PHP N4 HN4 single PHP CA4 CB4 single PHP CA4 HA4 single PHP CB4 CG4 single PHP CB4 HB41 single PHP CB4 HB42 single PHP CG4 CD41 double PHP CG4 CD42 single PHP CD41 CE41 single PHP CD41 HD41 single PHP CD42 CE42 double PHP CD42 HD42 single PHP CE41 CZ4 double PHP CE41 HE41 single PHP CE42 CZ4 single PHP CE42 HE42 single PHP CZ4 HZ4 single PHP N5 C6 single PHP N5 CA5 single PHP N5 HN5 single PHP CA5 CB5 single PHP CA5 C5 single PHP CA5 HA5 single PHP CB5 CG51 single PHP CB5 CG52 single PHP CB5 HB5 single PHP CG51 HG51 single PHP CG51 HG52 single PHP CG51 HG53 single PHP CG52 HG54 single PHP CG52 HG55 single PHP CG52 HG56 single PHP C5 O5 double PHP CB6 OA6 single PHP CB6 CG6 single PHP CB6 HB61 single PHP CB6 HB62 single PHP CG6 CD62 double PHP CG6 CD61 single PHP CD61 CE61 double PHP CD61 HD61 single PHP CE61 CZ6 single PHP CE61 HE61 single PHP CE62 CZ6 double PHP CE62 CD62 single PHP CE62 HE62 single PHP CD62 HD62 single PHP CZ6 HZ6 single PHP OA6 C6 single PHP C6 O6 double # data_comp_PHT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHT O8 O . 0.000 PHT O9 O . 0.000 PHT C10 C . 0.000 PHT O11 O . 0.000 PHT O12 O . 0.000 PHT C7 C . 0.000 PHT C1 C . 0.000 PHT C2 C . 0.000 PHT C3 C . 0.000 PHT C4 C . 0.000 PHT C5 C . 0.000 PHT C6 C . 0.000 PHT H9 H . 0.000 PHT H12 H . 0.000 PHT H1 H . 0.000 PHT H4 H . 0.000 PHT H5 H . 0.000 PHT H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHT O8 C7 double PHT O9 C7 single PHT O9 H9 single PHT C10 O11 double PHT C10 O12 single PHT C10 C2 single PHT O12 H12 single PHT C7 C3 single PHT C1 C2 double PHT C1 C6 single PHT C1 H1 single PHT C2 C3 single PHT C3 C4 double PHT C4 C5 single PHT C4 H4 single PHT C5 C6 double PHT C5 H5 single PHT C6 H6 single # data_comp_PHY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHY C1 C . 0.000 PHY C2 C . 0.000 PHY 'C1'' C . 0.000 PHY 'C2'' C . 0.000 PHY 'C3'' C . 0.000 PHY C C . 0.000 PHY O1 O . 0.000 PHY O2 O . 0.000 PHY N1 N . 0.000 PHY P1 P . 0.000 PHY O1P O . 0.000 PHY O2P O . 0.000 PHY P2 P . 0.000 PHY O3P O . 0.000 PHY O4P O . 0.000 PHY O5P O . 0.000 PHY H1 H . 0.000 PHY H21 H . 0.000 PHY H22 H . 0.000 PHY H23 H . 0.000 PHY 'H1'1' H . 0.000 PHY 'H1'2' H . 0.000 PHY 'H2'' H . 0.000 PHY 'H3'1' H . 0.000 PHY 'H3'2' H . 0.000 PHY 'H3'3' H . 0.000 PHY HO2 H . 0.000 PHY HN11 H . 0.000 PHY HN12 H . 0.000 PHY PHO4 H . 0.000 PHY PHO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PHY C1 C2 single PHY C1 N1 single PHY C1 P1 single PHY C1 H1 single PHY C2 H21 single PHY C2 H22 single PHY C2 H23 single PHY 'C1'' 'C2'' single PHY 'C1'' P1 single PHY 'C1'' 'H1'1' single PHY 'C1'' 'H1'2' single PHY 'C2'' 'C3'' single PHY 'C2'' C single PHY 'C2'' 'H2'' single PHY 'C3'' 'H3'1' single PHY 'C3'' 'H3'2' single PHY 'C3'' 'H3'3' single PHY C O1 double PHY C O2 single PHY O2 HO2 single PHY N1 HN11 single PHY N1 HN12 single PHY P1 O1P double PHY P1 O2P single PHY O2P P2 single PHY P2 O3P double PHY P2 O4P single PHY P2 O5P single PHY O4P PHO4 single PHY O5P PHO5 single # data_comp_PI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PI P P . 0.000 PI O1 O . 0.000 PI O2 O . -1.000 PI O3 O . -1.000 PI O4 O . 0.000 PI HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PI P O1 double PI P O2 single PI P O3 single PI P O4 single PI O4 HO4 single # data_comp_PI1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PI1 C1 C . 0.000 PI1 C2 C . 0.000 PI1 O3 O . 0.000 PI1 C4 C . 0.000 PI1 N5 N . 0.000 PI1 C6 C . 0.000 PI1 C7 C . 0.000 PI1 O8 O . 0.000 PI1 C9 C . 0.000 PI1 C10 C . 0.000 PI1 O11 O . 0.000 PI1 N12 N . 0.000 PI1 N13 N . 0.000 PI1 C14 C . 0.000 PI1 C15 C . 0.000 PI1 C16 C . 0.000 PI1 C17 C . 0.000 PI1 C18 C . 0.000 PI1 C19 C . 0.000 PI1 C20 C . 0.000 PI1 C21 C . 0.000 PI1 O22 O . 0.000 PI1 C23 C . 0.000 PI1 C24 C . 0.000 PI1 O25 O . 0.000 PI1 C26 C . 0.000 PI1 N27 N . 0.000 PI1 C28 C . 0.000 PI1 C29 C . 0.000 PI1 O30 O . 0.000 PI1 C31 C . 0.000 PI1 C32 C . 0.000 PI1 C33 C . 0.000 PI1 N34 N . 0.000 PI1 C35 C . 0.000 PI1 C36 C . 0.000 PI1 O37 O . 0.000 PI1 C38 C . 0.000 PI1 C39 C . 0.000 PI1 C40 C . 0.000 PI1 C41 C . 0.000 PI1 N42 N . 0.000 PI1 C43 C . 0.000 PI1 C44 C . 0.000 PI1 O45 O . 0.000 PI1 C46 C . 0.000 PI1 C47 C . 0.000 PI1 C48 C . 0.000 PI1 N49 N . 0.000 PI1 H11 H . 0.000 PI1 H12 H . 0.000 PI1 H41 H . 0.000 PI1 H42 H . 0.000 PI1 HN5 H . 0.000 PI1 H6 H . 0.000 PI1 H91 H . 0.000 PI1 H92 H . 0.000 PI1 H121 H . 0.000 PI1 H122 H . 0.000 PI1 H13 H . 0.000 PI1 H14 H . 0.000 PI1 H151 H . 0.000 PI1 H152 H . 0.000 PI1 H17 H . 0.000 PI1 H18 H . 0.000 PI1 H19 H . 0.000 PI1 H20 H . 0.000 PI1 H231 H . 0.000 PI1 H232 H . 0.000 PI1 H24 H . 0.000 PI1 H25 H . 0.000 PI1 H261 H . 0.000 PI1 H262 H . 0.000 PI1 H28 H . 0.000 PI1 H311 H . 0.000 PI1 H312 H . 0.000 PI1 H321 H . 0.000 PI1 H322 H . 0.000 PI1 H331 H . 0.000 PI1 H332 H . 0.000 PI1 H34 H . 0.000 PI1 H35 H . 0.000 PI1 H38 H . 0.000 PI1 H391 H . 0.000 PI1 H392 H . 0.000 PI1 H401 H . 0.000 PI1 H402 H . 0.000 PI1 H403 H . 0.000 PI1 H411 H . 0.000 PI1 H412 H . 0.000 PI1 H413 H . 0.000 PI1 HN42 H . 0.000 PI1 H43 H . 0.000 PI1 H46 H . 0.000 PI1 H471 H . 0.000 PI1 H472 H . 0.000 PI1 H473 H . 0.000 PI1 H481 H . 0.000 PI1 H482 H . 0.000 PI1 H483 H . 0.000 PI1 H491 H . 0.000 PI1 H492 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PI1 C1 C4 single PI1 C1 C23 single PI1 C1 H11 single PI1 C1 H12 single PI1 C2 O3 double PI1 C2 C4 single PI1 C2 N5 single PI1 C4 H41 single PI1 C4 H42 single PI1 N5 C6 single PI1 N5 HN5 single PI1 C6 C7 single PI1 C6 C9 single PI1 C6 H6 single PI1 C7 O8 double PI1 C7 N13 single PI1 C9 C10 single PI1 C9 H91 single PI1 C9 H92 single PI1 C10 O11 double PI1 C10 N12 single PI1 N12 H121 single PI1 N12 H122 single PI1 N13 C14 single PI1 N13 H13 single PI1 C14 C15 single PI1 C14 C24 single PI1 C14 H14 single PI1 C15 C16 single PI1 C15 H151 single PI1 C15 H152 single PI1 C16 C17 single PI1 C16 C19 double PI1 C17 C18 double PI1 C17 H17 single PI1 C18 C21 single PI1 C18 H18 single PI1 C19 C20 single PI1 C19 H19 single PI1 C20 C21 double PI1 C20 H20 single PI1 C21 O22 single PI1 O22 C23 single PI1 C23 H231 single PI1 C23 H232 single PI1 C24 O25 single PI1 C24 C26 single PI1 C24 H24 single PI1 O25 H25 single PI1 C26 N27 single PI1 C26 H261 single PI1 C26 H262 single PI1 N27 C28 single PI1 N27 C33 single PI1 C28 C29 single PI1 C28 C31 single PI1 C28 H28 single PI1 C29 O30 double PI1 C29 N34 single PI1 C31 C32 single PI1 C31 H311 single PI1 C31 H312 single PI1 C32 C33 single PI1 C32 H321 single PI1 C32 H322 single PI1 C33 H331 single PI1 C33 H332 single PI1 N34 C35 single PI1 N34 H34 single PI1 C35 C36 single PI1 C35 C38 single PI1 C35 H35 single PI1 C36 O37 double PI1 C36 N42 single PI1 C38 C39 single PI1 C38 C40 single PI1 C38 H38 single PI1 C39 C41 single PI1 C39 H391 single PI1 C39 H392 single PI1 C40 H401 single PI1 C40 H402 single PI1 C40 H403 single PI1 C41 H411 single PI1 C41 H412 single PI1 C41 H413 single PI1 N42 C43 single PI1 N42 HN42 single PI1 C43 C44 single PI1 C43 C46 single PI1 C43 H43 single PI1 C44 O45 double PI1 C44 N49 single PI1 C46 C47 single PI1 C46 C48 single PI1 C46 H46 single PI1 C47 H471 single PI1 C47 H472 single PI1 C47 H473 single PI1 C48 H481 single PI1 C48 H482 single PI1 C48 H483 single PI1 N49 H491 single PI1 N49 H492 single # data_comp_PI2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PI2 C1 C . 0.000 PI2 C2 C . 0.000 PI2 O3 O . 0.000 PI2 C4 C . 0.000 PI2 N5 N . 0.000 PI2 C6 C . 0.000 PI2 C7 C . 0.000 PI2 O8 O . 0.000 PI2 C9 C . 0.000 PI2 C10 C . 0.000 PI2 O11 O . 0.000 PI2 N12 N . 0.000 PI2 N13 N . 0.000 PI2 C14 C . 0.000 PI2 C15 C . 0.000 PI2 C16 C . 0.000 PI2 C17 C . 0.000 PI2 C18 C . 0.000 PI2 C19 C . 0.000 PI2 C20 C . 0.000 PI2 C21 C . 0.000 PI2 O22 O . 0.000 PI2 C23 C . 0.000 PI2 C24 C . 0.000 PI2 O25 O . 0.000 PI2 C26 C . 0.000 PI2 N27 N . 0.000 PI2 C28 C . 0.000 PI2 C29 C . 0.000 PI2 C30 C . 0.000 PI2 C31 C . 0.000 PI2 C32 C . 0.000 PI2 H11 H . 0.000 PI2 H12 H . 0.000 PI2 H41 H . 0.000 PI2 H42 H . 0.000 PI2 HN5 H . 0.000 PI2 H6 H . 0.000 PI2 H91 H . 0.000 PI2 H92 H . 0.000 PI2 H121 H . 0.000 PI2 H122 H . 0.000 PI2 H13 H . 0.000 PI2 H14 H . 0.000 PI2 H151 H . 0.000 PI2 H152 H . 0.000 PI2 H17 H . 0.000 PI2 H18 H . 0.000 PI2 H19 H . 0.000 PI2 H20 H . 0.000 PI2 H231 H . 0.000 PI2 H232 H . 0.000 PI2 H24 H . 0.000 PI2 H25 H . 0.000 PI2 H261 H . 0.000 PI2 H262 H . 0.000 PI2 H27 H . 0.000 PI2 H281 H . 0.000 PI2 H282 H . 0.000 PI2 H291 H . 0.000 PI2 H292 H . 0.000 PI2 H30 H . 0.000 PI2 H311 H . 0.000 PI2 H312 H . 0.000 PI2 H313 H . 0.000 PI2 H321 H . 0.000 PI2 H322 H . 0.000 PI2 H323 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PI2 C1 C4 single PI2 C1 C23 single PI2 C1 H11 single PI2 C1 H12 single PI2 C2 O3 double PI2 C2 C4 single PI2 C2 N5 single PI2 C4 H41 single PI2 C4 H42 single PI2 N5 C6 single PI2 N5 HN5 single PI2 C6 C7 single PI2 C6 C9 single PI2 C6 H6 single PI2 C7 O8 double PI2 C7 N13 single PI2 C9 C10 single PI2 C9 H91 single PI2 C9 H92 single PI2 C10 O11 double PI2 C10 N12 single PI2 N12 H121 single PI2 N12 H122 single PI2 N13 C14 single PI2 N13 H13 single PI2 C14 C15 single PI2 C14 C24 single PI2 C14 H14 single PI2 C15 C16 single PI2 C15 H151 single PI2 C15 H152 single PI2 C16 C17 single PI2 C16 C19 double PI2 C17 C18 double PI2 C17 H17 single PI2 C18 C21 single PI2 C18 H18 single PI2 C19 C20 single PI2 C19 H19 single PI2 C20 C21 double PI2 C20 H20 single PI2 C21 O22 single PI2 O22 C23 single PI2 C23 H231 single PI2 C23 H232 single PI2 C24 O25 single PI2 C24 C26 single PI2 C24 H24 single PI2 O25 H25 single PI2 C26 N27 single PI2 C26 H261 single PI2 C26 H262 single PI2 N27 C28 single PI2 N27 H27 single PI2 C28 C29 single PI2 C28 H281 single PI2 C28 H282 single PI2 C29 C30 single PI2 C29 H291 single PI2 C29 H292 single PI2 C30 C31 single PI2 C30 C32 single PI2 C30 H30 single PI2 C31 H311 single PI2 C31 H312 single PI2 C31 H313 single PI2 C32 H321 single PI2 C32 H322 single PI2 C32 H323 single # data_comp_PI3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PI3 C1 C . 0.000 PI3 C2 C . 0.000 PI3 O3 O . 0.000 PI3 C4 C . 0.000 PI3 N5 N . 0.000 PI3 C6 C . 0.000 PI3 C7 C . 0.000 PI3 O8 O . 0.000 PI3 C9 C . 0.000 PI3 C10 C . 0.000 PI3 C11 C . 0.000 PI3 N12 N . 0.000 PI3 C13 C . 0.000 PI3 C14 C . 0.000 PI3 C15 C . 0.000 PI3 C16 C . 0.000 PI3 C17 C . 0.000 PI3 C18 C . 0.000 PI3 C19 C . 0.000 PI3 C20 C . 0.000 PI3 O21 O . 0.000 PI3 C22 C . 0.000 PI3 C23 C . 0.000 PI3 O24 O . 0.000 PI3 C25 C . 0.000 PI3 N26 N . 0.000 PI3 C27 C . 0.000 PI3 C28 C . 0.000 PI3 C29 C . 0.000 PI3 C30 C . 0.000 PI3 C31 C . 0.000 PI3 H11 H . 0.000 PI3 H12 H . 0.000 PI3 H41 H . 0.000 PI3 H42 H . 0.000 PI3 HN5 H . 0.000 PI3 H6 H . 0.000 PI3 H9 H . 0.000 PI3 H101 H . 0.000 PI3 H102 H . 0.000 PI3 H103 H . 0.000 PI3 H111 H . 0.000 PI3 H112 H . 0.000 PI3 H113 H . 0.000 PI3 H12 H . 0.000 PI3 H_13 H . 0.000 PI3 H141 H . 0.000 PI3 H142 H . 0.000 PI3 H16 H . 0.000 PI3 H17 H . 0.000 PI3 H18 H . 0.000 PI3 H19 H . 0.000 PI3 H221 H . 0.000 PI3 H222 H . 0.000 PI3 H23 H . 0.000 PI3 H24 H . 0.000 PI3 H251 H . 0.000 PI3 H252 H . 0.000 PI3 H26 H . 0.000 PI3 H271 H . 0.000 PI3 H272 H . 0.000 PI3 H281 H . 0.000 PI3 H282 H . 0.000 PI3 H29 H . 0.000 PI3 H301 H . 0.000 PI3 H302 H . 0.000 PI3 H303 H . 0.000 PI3 H311 H . 0.000 PI3 H312 H . 0.000 PI3 H313 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PI3 C1 C4 single PI3 C1 C22 single PI3 C1 H11 single PI3 C1 H12 single PI3 C2 O3 double PI3 C2 C4 single PI3 C2 N5 single PI3 C4 H41 single PI3 C4 H42 single PI3 N5 C6 single PI3 N5 HN5 single PI3 C6 C7 single PI3 C6 C9 single PI3 C6 H6 single PI3 C7 O8 double PI3 C7 N12 single PI3 C9 C10 single PI3 C9 C11 single PI3 C9 H9 single PI3 C10 H101 single PI3 C10 H102 single PI3 C10 H103 single PI3 C11 H111 single PI3 C11 H112 single PI3 C11 H113 single PI3 N12 C13 single PI3 N12 H12 single PI3 C13 C14 single PI3 C13 C23 single PI3 C13 H_13 single PI3 C14 C15 single PI3 C14 H141 single PI3 C14 H142 single PI3 C15 C16 single PI3 C15 C18 double PI3 C16 C17 double PI3 C16 H16 single PI3 C17 C20 single PI3 C17 H17 single PI3 C18 C19 single PI3 C18 H18 single PI3 C19 C20 double PI3 C19 H19 single PI3 C20 O21 single PI3 O21 C22 single PI3 C22 H221 single PI3 C22 H222 single PI3 C23 O24 single PI3 C23 C25 single PI3 C23 H23 single PI3 O24 H24 single PI3 C25 N26 single PI3 C25 H251 single PI3 C25 H252 single PI3 N26 C27 single PI3 N26 H26 single PI3 C27 C28 single PI3 C27 H271 single PI3 C27 H272 single PI3 C28 C29 single PI3 C28 H281 single PI3 C28 H282 single PI3 C29 C30 single PI3 C29 C31 single PI3 C29 H29 single PI3 C30 H301 single PI3 C30 H302 single PI3 C30 H303 single PI3 C31 H311 single PI3 C31 H312 single PI3 C31 H313 single # data_comp_PI4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PI4 C1 C . 0.000 PI4 C2 C . 0.000 PI4 O3 O . 0.000 PI4 C4 C . 0.000 PI4 N5 N . 0.000 PI4 C6 C . 0.000 PI4 C7 C . 0.000 PI4 O8 O . 0.000 PI4 C9 C . 0.000 PI4 C10 C . 0.000 PI4 O11 O . 0.000 PI4 N12 N . 0.000 PI4 N13 N . 0.000 PI4 C14 C . 0.000 PI4 C15 C . 0.000 PI4 C16 C . 0.000 PI4 C17 C . 0.000 PI4 C18 C . 0.000 PI4 C19 C . 0.000 PI4 C20 C . 0.000 PI4 C21 C . 0.000 PI4 O22 O . 0.000 PI4 C23 C . 0.000 PI4 C24 C . 0.000 PI4 O25 O . 0.000 PI4 C26 C . 0.000 PI4 N27 N . 0.000 PI4 C28 C . 0.000 PI4 C29 C . 0.000 PI4 C30 C . 0.000 PI4 C31 C . 0.000 PI4 C32 C . 0.000 PI4 C33 C . 0.000 PI4 O34 O . 0.000 PI4 C35 C . 0.000 PI4 C36 C . 0.000 PI4 C37 C . 0.000 PI4 C38 C . 0.000 PI4 N39 N . 0.000 PI4 H11 H . 0.000 PI4 H12 H . 0.000 PI4 H41 H . 0.000 PI4 H42 H . 0.000 PI4 HN5 H . 0.000 PI4 H6 H . 0.000 PI4 H91 H . 0.000 PI4 H92 H . 0.000 PI4 H121 H . 0.000 PI4 H122 H . 0.000 PI4 H13 H . 0.000 PI4 H14 H . 0.000 PI4 H151 H . 0.000 PI4 H152 H . 0.000 PI4 H17 H . 0.000 PI4 H18 H . 0.000 PI4 H19 H . 0.000 PI4 H20 H . 0.000 PI4 H231 H . 0.000 PI4 H232 H . 0.000 PI4 H24 H . 0.000 PI4 H25 H . 0.000 PI4 H261 H . 0.000 PI4 H262 H . 0.000 PI4 H28 H . 0.000 PI4 H291 H . 0.000 PI4 H292 H . 0.000 PI4 H301 H . 0.000 PI4 H302 H . 0.000 PI4 H311 H . 0.000 PI4 H312 H . 0.000 PI4 H321 H . 0.000 PI4 H322 H . 0.000 PI4 H361 H . 0.000 PI4 H362 H . 0.000 PI4 H363 H . 0.000 PI4 H371 H . 0.000 PI4 H372 H . 0.000 PI4 H373 H . 0.000 PI4 H381 H . 0.000 PI4 H382 H . 0.000 PI4 H383 H . 0.000 PI4 H39 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PI4 C1 C4 single PI4 C1 C23 single PI4 C1 H11 single PI4 C1 H12 single PI4 C2 O3 double PI4 C2 C4 single PI4 C2 N5 single PI4 C4 H41 single PI4 C4 H42 single PI4 N5 C6 single PI4 N5 HN5 single PI4 C6 C7 single PI4 C6 C9 single PI4 C6 H6 single PI4 C7 O8 double PI4 C7 N13 single PI4 C9 C10 single PI4 C9 H91 single PI4 C9 H92 single PI4 C10 O11 double PI4 C10 N12 single PI4 N12 H121 single PI4 N12 H122 single PI4 N13 C14 single PI4 N13 H13 single PI4 C14 C15 single PI4 C14 C24 single PI4 C14 H14 single PI4 C15 C16 single PI4 C15 H151 single PI4 C15 H152 single PI4 C16 C17 single PI4 C16 C19 double PI4 C17 C18 double PI4 C17 H17 single PI4 C18 C21 single PI4 C18 H18 single PI4 C19 C20 single PI4 C19 H19 single PI4 C20 C21 double PI4 C20 H20 single PI4 C21 O22 single PI4 O22 C23 single PI4 C23 H231 single PI4 C23 H232 single PI4 C24 O25 single PI4 C24 C26 single PI4 C24 H24 single PI4 O25 H25 single PI4 C26 N27 single PI4 C26 H261 single PI4 C26 H262 single PI4 N27 C28 single PI4 N27 C32 single PI4 C28 C29 single PI4 C28 C33 single PI4 C28 H28 single PI4 C29 C30 single PI4 C29 H291 single PI4 C29 H292 single PI4 C30 C31 single PI4 C30 H301 single PI4 C30 H302 single PI4 C31 C32 single PI4 C31 H311 single PI4 C31 H312 single PI4 C32 H321 single PI4 C32 H322 single PI4 C33 O34 double PI4 C33 N39 single PI4 C35 C36 single PI4 C35 C37 single PI4 C35 C38 single PI4 C35 N39 single PI4 C36 H361 single PI4 C36 H362 single PI4 C36 H363 single PI4 C37 H371 single PI4 C37 H372 single PI4 C37 H373 single PI4 C38 H381 single PI4 C38 H382 single PI4 C38 H383 single PI4 N39 H39 single # data_comp_PI5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PI5 C1 C . 0.000 PI5 C2 C . 0.000 PI5 C3 C . 0.000 PI5 O4 O . 0.000 PI5 C5 C . 0.000 PI5 N6 N . 0.000 PI5 C7 C . 0.000 PI5 C8 C . 0.000 PI5 C9 C . 0.000 PI5 C10 C . 0.000 PI5 C11 C . 0.000 PI5 O12 O . 0.000 PI5 N13 N . 0.000 PI5 C14 C . 0.000 PI5 C15 C . 0.000 PI5 C16 C . 0.000 PI5 C17 C . 0.000 PI5 C18 C . 0.000 PI5 C19 C . 0.000 PI5 C20 C . 0.000 PI5 C21 C . 0.000 PI5 C22 C . 0.000 PI5 C23 C . 0.000 PI5 O24 O . 0.000 PI5 O25 O . 0.000 PI5 N26 N . 0.000 PI5 C27 C . 0.000 PI5 C28 C . 0.000 PI5 C29 C . 0.000 PI5 C30 C . 0.000 PI5 C31 C . 0.000 PI5 C32 C . 0.000 PI5 C33 C . 0.000 PI5 C34 C . 0.000 PI5 O35 O . 0.000 PI5 C36 C . 0.000 PI5 C37 C . 0.000 PI5 O38 O . 0.000 PI5 N39 N . 0.000 PI5 C40 C . 0.000 PI5 C41 C . 0.000 PI5 O42 O . 0.000 PI5 C43 C . 0.000 PI5 C44 C . 0.000 PI5 C45 C . 0.000 PI5 C46 C . 0.000 PI5 N47 N . 0.000 PI5 C48 C . 0.000 PI5 C49 C . 0.000 PI5 H11 H . 0.000 PI5 H12 H . 0.000 PI5 H21 H . 0.000 PI5 H22 H . 0.000 PI5 H51 H . 0.000 PI5 H52 H . 0.000 PI5 H7 H . 0.000 PI5 H8 H . 0.000 PI5 H91 H . 0.000 PI5 H92 H . 0.000 PI5 H93 H . 0.000 PI5 H101 H . 0.000 PI5 H102 H . 0.000 PI5 H103 H . 0.000 PI5 H13 H . 0.000 PI5 H14 H . 0.000 PI5 H151 H . 0.000 PI5 H152 H . 0.000 PI5 H17 H . 0.000 PI5 H18 H . 0.000 PI5 H19 H . 0.000 PI5 H20 H . 0.000 PI5 H_22 H . 0.000 PI5 H231 H . 0.000 PI5 H232 H . 0.000 PI5 H24 H . 0.000 PI5 H25 H . 0.000 PI5 H26 H . 0.000 PI5 H27 H . 0.000 PI5 H281 H . 0.000 PI5 H282 H . 0.000 PI5 H30 H . 0.000 PI5 H31 H . 0.000 PI5 H32 H . 0.000 PI5 H33 H . 0.000 PI5 H361 H . 0.000 PI5 H362 H . 0.000 PI5 H39 H . 0.000 PI5 H40 H . 0.000 PI5 H43 H . 0.000 PI5 H441 H . 0.000 PI5 H442 H . 0.000 PI5 H451 H . 0.000 PI5 H452 H . 0.000 PI5 H453 H . 0.000 PI5 H461 H . 0.000 PI5 H462 H . 0.000 PI5 H463 H . 0.000 PI5 H47 H . 0.000 PI5 H481 H . 0.000 PI5 H482 H . 0.000 PI5 H491 H . 0.000 PI5 H492 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PI5 C1 C2 single PI5 C1 C5 single PI5 C1 H11 single PI5 C1 H12 single PI5 C2 N6 single PI5 C2 H21 single PI5 C2 H22 single PI5 C3 O4 double PI5 C3 C5 single PI5 C3 N6 single PI5 C5 H51 single PI5 C5 H52 single PI5 N6 C7 single PI5 C7 C8 single PI5 C7 C11 single PI5 C7 H7 single PI5 C8 C9 single PI5 C8 C10 single PI5 C8 H8 single PI5 C9 H91 single PI5 C9 H92 single PI5 C9 H93 single PI5 C10 H101 single PI5 C10 H102 single PI5 C10 H103 single PI5 C11 O12 double PI5 C11 N13 single PI5 N13 C14 single PI5 N13 H13 single PI5 C14 C15 single PI5 C14 C22 single PI5 C14 H14 single PI5 C15 C16 single PI5 C15 H151 single PI5 C15 H152 single PI5 C16 C17 double PI5 C16 C18 single PI5 C17 C19 single PI5 C17 H17 single PI5 C18 C20 double PI5 C18 H18 single PI5 C19 C21 double PI5 C19 H19 single PI5 C20 C21 single PI5 C20 H20 single PI5 C21 O25 single PI5 C22 C23 single PI5 C22 O24 single PI5 C22 H_22 single PI5 C23 N26 single PI5 C23 H231 single PI5 C23 H232 single PI5 O24 H24 single PI5 O25 H25 single PI5 N26 C27 single PI5 N26 H26 single PI5 C27 C28 single PI5 C27 C37 single PI5 C27 H27 single PI5 C28 C29 single PI5 C28 H281 single PI5 C28 H282 single PI5 C29 C30 single PI5 C29 C32 double PI5 C30 C31 double PI5 C30 H30 single PI5 C31 C34 single PI5 C31 H31 single PI5 C32 C33 single PI5 C32 H32 single PI5 C33 C34 double PI5 C33 H33 single PI5 C34 O35 single PI5 O35 C36 single PI5 C36 C49 single PI5 C36 H361 single PI5 C36 H362 single PI5 C37 O38 double PI5 C37 N39 single PI5 N39 C40 single PI5 N39 H39 single PI5 C40 C41 single PI5 C40 C43 single PI5 C40 H40 single PI5 C41 O42 double PI5 C41 N47 single PI5 C43 C44 single PI5 C43 C45 single PI5 C43 H43 single PI5 C44 C46 single PI5 C44 H441 single PI5 C44 H442 single PI5 C45 H451 single PI5 C45 H452 single PI5 C45 H453 single PI5 C46 H461 single PI5 C46 H462 single PI5 C46 H463 single PI5 N47 C48 single PI5 N47 H47 single PI5 C48 C49 single PI5 C48 H481 single PI5 C48 H482 single PI5 C49 H491 single PI5 C49 H492 single # data_comp_PI6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PI6 O1 O . 0.000 PI6 O2 O . 0.000 PI6 C3 C . 0.000 PI6 C4 C . 0.000 PI6 C5 C . 0.000 PI6 C6 C . 0.000 PI6 C7 C . 0.000 PI6 N8 N . 0.000 PI6 C9 C . 0.000 PI6 C10 C . 0.000 PI6 C11 C . 0.000 PI6 C12 C . 0.000 PI6 C13 C . 0.000 PI6 C14 C . 0.000 PI6 C15 C . 0.000 PI6 C16 C . 0.000 PI6 C17 C . 0.000 PI6 O18 O . 0.000 PI6 C19 C . 0.000 PI6 N20 N . 0.000 PI6 C21 C . 0.000 PI6 C22 C . 0.000 PI6 C23 C . 0.000 PI6 C24 C . 0.000 PI6 C25 C . 0.000 PI6 C26 C . 0.000 PI6 C27 C . 0.000 PI6 C28 C . 0.000 PI6 O29 O . 0.000 PI6 C30 C . 0.000 PI6 C31 C . 0.000 PI6 O32 O . 0.000 PI6 N33 N . 0.000 PI6 C34 C . 0.000 PI6 C35 C . 0.000 PI6 O36 O . 0.000 PI6 C37 C . 0.000 PI6 C38 C . 0.000 PI6 C39 C . 0.000 PI6 C40 C . 0.000 PI6 N41 N . 0.000 PI6 C42 C . 0.000 PI6 C43 C . 0.000 PI6 H31 H . 0.000 PI6 H32 H . 0.000 PI6 H33 H . 0.000 PI6 H41 H . 0.000 PI6 H42 H . 0.000 PI6 H43 H . 0.000 PI6 H51 H . 0.000 PI6 H52 H . 0.000 PI6 H53 H . 0.000 PI6 H8 H . 0.000 PI6 H9 H . 0.000 PI6 H101 H . 0.000 PI6 H102 H . 0.000 PI6 H12 H . 0.000 PI6 H13 H . 0.000 PI6 H14 H . 0.000 PI6 H15 H . 0.000 PI6 H16 H . 0.000 PI6 H17 H . 0.000 PI6 H18 H . 0.000 PI6 H191 H . 0.000 PI6 H192 H . 0.000 PI6 H20 H . 0.000 PI6 H21 H . 0.000 PI6 H221 H . 0.000 PI6 H222 H . 0.000 PI6 H24 H . 0.000 PI6 H25 H . 0.000 PI6 H26 H . 0.000 PI6 H27 H . 0.000 PI6 H301 H . 0.000 PI6 H302 H . 0.000 PI6 HN33 H . 0.000 PI6 H34 H . 0.000 PI6 H37 H . 0.000 PI6 H381 H . 0.000 PI6 H382 H . 0.000 PI6 H391 H . 0.000 PI6 H392 H . 0.000 PI6 H393 H . 0.000 PI6 H401 H . 0.000 PI6 H402 H . 0.000 PI6 H403 H . 0.000 PI6 HN41 H . 0.000 PI6 H421 H . 0.000 PI6 H422 H . 0.000 PI6 H431 H . 0.000 PI6 H432 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PI6 O1 C6 single PI6 O1 C7 single PI6 O2 C7 double PI6 C3 C6 single PI6 C3 H31 single PI6 C3 H32 single PI6 C3 H33 single PI6 C4 C6 single PI6 C4 H41 single PI6 C4 H42 single PI6 C4 H43 single PI6 C5 C6 single PI6 C5 H51 single PI6 C5 H52 single PI6 C5 H53 single PI6 C7 N8 single PI6 N8 C9 single PI6 N8 H8 single PI6 C9 C10 single PI6 C9 C17 single PI6 C9 H9 single PI6 C10 C11 single PI6 C10 H101 single PI6 C10 H102 single PI6 C11 C12 double PI6 C11 C13 single PI6 C12 C14 single PI6 C12 H12 single PI6 C13 C15 double PI6 C13 H13 single PI6 C14 C16 double PI6 C14 H14 single PI6 C15 C16 single PI6 C15 H15 single PI6 C16 H16 single PI6 C17 O18 single PI6 C17 C19 single PI6 C17 H17 single PI6 O18 H18 single PI6 C19 N20 single PI6 C19 H191 single PI6 C19 H192 single PI6 N20 C21 single PI6 N20 H20 single PI6 C21 C22 single PI6 C21 C31 single PI6 C21 H21 single PI6 C22 C23 single PI6 C22 H221 single PI6 C22 H222 single PI6 C23 C24 single PI6 C23 C26 double PI6 C24 C25 double PI6 C24 H24 single PI6 C25 C28 single PI6 C25 H25 single PI6 C26 C27 single PI6 C26 H26 single PI6 C27 C28 double PI6 C27 H27 single PI6 C28 O29 single PI6 O29 C30 single PI6 C30 C43 single PI6 C30 H301 single PI6 C30 H302 single PI6 C31 O32 double PI6 C31 N33 single PI6 N33 C34 single PI6 N33 HN33 single PI6 C34 C35 single PI6 C34 C37 single PI6 C34 H34 single PI6 C35 O36 double PI6 C35 N41 single PI6 C37 C38 single PI6 C37 C39 single PI6 C37 H37 single PI6 C38 C40 single PI6 C38 H381 single PI6 C38 H382 single PI6 C39 H391 single PI6 C39 H392 single PI6 C39 H393 single PI6 C40 H401 single PI6 C40 H402 single PI6 C40 H403 single PI6 N41 C42 single PI6 N41 HN41 single PI6 C42 C43 single PI6 C42 H421 single PI6 C42 H422 single PI6 C43 H431 single PI6 C43 H432 single # data_comp_PI7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PI7 C1 C . 0.000 PI7 C2 C . 0.000 PI7 C3 C . 0.000 PI7 O4 O . 0.000 PI7 N5 N . 0.000 PI7 C6 C . 0.000 PI7 C7 C . 0.000 PI7 O8 O . 0.000 PI7 C9 C . 0.000 PI7 C10 C . 0.000 PI7 C11 C . 0.000 PI7 N12 N . 0.000 PI7 C13 C . 0.000 PI7 C14 C . 0.000 PI7 C15 C . 0.000 PI7 C16 C . 0.000 PI7 C17 C . 0.000 PI7 C18 C . 0.000 PI7 C19 C . 0.000 PI7 C20 C . 0.000 PI7 C21 C . 0.000 PI7 C22 C . 0.000 PI7 O23 O . 0.000 PI7 O24 O . 0.000 PI7 N25 N . 0.000 PI7 C26 C . 0.000 PI7 C27 C . 0.000 PI7 C28 C . 0.000 PI7 C29 C . 0.000 PI7 C30 C . 0.000 PI7 C31 C . 0.000 PI7 C32 C . 0.000 PI7 C33 C . 0.000 PI7 O34 O . 0.000 PI7 C35 C . 0.000 PI7 C36 C . 0.000 PI7 O37 O . 0.000 PI7 N38 N . 0.000 PI7 C39 C . 0.000 PI7 C40 C . 0.000 PI7 O41 O . 0.000 PI7 C42 C . 0.000 PI7 C43 C . 0.000 PI7 C44 C . 0.000 PI7 C45 C . 0.000 PI7 N46 N . 0.000 PI7 C47 C . 0.000 PI7 C48 C . 0.000 PI7 H11 H . 0.000 PI7 H12 H . 0.000 PI7 H13 H . 0.000 PI7 H21 H . 0.000 PI7 H22 H . 0.000 PI7 H5 H . 0.000 PI7 H6 H . 0.000 PI7 H9 H . 0.000 PI7 H101 H . 0.000 PI7 H102 H . 0.000 PI7 H103 H . 0.000 PI7 H111 H . 0.000 PI7 H112 H . 0.000 PI7 H113 H . 0.000 PI7 HN12 H . 0.000 PI7 H_13 H . 0.000 PI7 H141 H . 0.000 PI7 H142 H . 0.000 PI7 H16 H . 0.000 PI7 H17 H . 0.000 PI7 H18 H . 0.000 PI7 H19 H . 0.000 PI7 H_21 H . 0.000 PI7 H221 H . 0.000 PI7 H222 H . 0.000 PI7 H23 H . 0.000 PI7 H24 H . 0.000 PI7 H25 H . 0.000 PI7 H26 H . 0.000 PI7 H271 H . 0.000 PI7 H272 H . 0.000 PI7 H29 H . 0.000 PI7 H30 H . 0.000 PI7 H31 H . 0.000 PI7 H32 H . 0.000 PI7 H351 H . 0.000 PI7 H352 H . 0.000 PI7 H38 H . 0.000 PI7 H39 H . 0.000 PI7 H42 H . 0.000 PI7 H431 H . 0.000 PI7 H432 H . 0.000 PI7 H441 H . 0.000 PI7 H442 H . 0.000 PI7 H443 H . 0.000 PI7 H451 H . 0.000 PI7 H452 H . 0.000 PI7 H453 H . 0.000 PI7 H46 H . 0.000 PI7 H471 H . 0.000 PI7 H472 H . 0.000 PI7 H481 H . 0.000 PI7 H482 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PI7 C1 C2 single PI7 C1 H11 single PI7 C1 H12 single PI7 C1 H13 single PI7 C2 C3 single PI7 C2 H21 single PI7 C2 H22 single PI7 C3 O4 double PI7 C3 N5 single PI7 N5 C6 single PI7 N5 H5 single PI7 C6 C7 single PI7 C6 C9 single PI7 C6 H6 single PI7 C7 O8 double PI7 C7 N12 single PI7 C9 C10 single PI7 C9 C11 single PI7 C9 H9 single PI7 C10 H101 single PI7 C10 H102 single PI7 C10 H103 single PI7 C11 H111 single PI7 C11 H112 single PI7 C11 H113 single PI7 N12 C13 single PI7 N12 HN12 single PI7 C13 C14 single PI7 C13 C21 single PI7 C13 H_13 single PI7 C14 C15 single PI7 C14 H141 single PI7 C14 H142 single PI7 C15 C16 single PI7 C15 C17 double PI7 C16 C18 double PI7 C16 H16 single PI7 C17 C19 single PI7 C17 H17 single PI7 C18 C20 single PI7 C18 H18 single PI7 C19 C20 double PI7 C19 H19 single PI7 C20 O24 single PI7 C21 C22 single PI7 C21 O23 single PI7 C21 H_21 single PI7 C22 N25 single PI7 C22 H221 single PI7 C22 H222 single PI7 O23 H23 single PI7 O24 H24 single PI7 N25 C26 single PI7 N25 H25 single PI7 C26 C27 single PI7 C26 C36 single PI7 C26 H26 single PI7 C27 C28 single PI7 C27 H271 single PI7 C27 H272 single PI7 C28 C29 single PI7 C28 C31 double PI7 C29 C30 double PI7 C29 H29 single PI7 C30 C33 single PI7 C30 H30 single PI7 C31 C32 single PI7 C31 H31 single PI7 C32 C33 double PI7 C32 H32 single PI7 C33 O34 single PI7 O34 C35 single PI7 C35 C48 single PI7 C35 H351 single PI7 C35 H352 single PI7 C36 O37 double PI7 C36 N38 single PI7 N38 C39 single PI7 N38 H38 single PI7 C39 C40 single PI7 C39 C42 single PI7 C39 H39 single PI7 C40 O41 double PI7 C40 N46 single PI7 C42 C43 single PI7 C42 C44 single PI7 C42 H42 single PI7 C43 C45 single PI7 C43 H431 single PI7 C43 H432 single PI7 C44 H441 single PI7 C44 H442 single PI7 C44 H443 single PI7 C45 H451 single PI7 C45 H452 single PI7 C45 H453 single PI7 N46 C47 single PI7 N46 H46 single PI7 C47 C48 single PI7 C47 H471 single PI7 C47 H472 single PI7 C48 H481 single PI7 C48 H482 single # data_comp_PID # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PID C1 C . 0.000 PID C2 C . 0.000 PID C3 C . 0.000 PID C4 C . 0.000 PID C5 C . 0.000 PID C6 C . 0.000 PID C7 C . 0.000 PID C8 C . 0.000 PID C9 C . 0.000 PID C10 C . 0.000 PID C11 C . 0.000 PID C12 C . 0.000 PID C13 C . 0.000 PID C14 C . 0.000 PID C15 C . 0.000 PID C16 C . 0.000 PID C17 C . 0.000 PID C18 C . 0.000 PID C19 C . 0.000 PID C20 C . 0.000 PID C21 C . 0.000 PID C22 C . 0.000 PID C23 C . 0.000 PID C24 C . 0.000 PID C25 C . 0.000 PID C26 C . 0.000 PID C27 C . 0.000 PID C28 C . 0.000 PID C29 C . 0.000 PID C30 C . 0.000 PID C31 C . 0.000 PID CM1 C . 0.000 PID CM2 C . 0.000 PID CM3 C . 0.000 PID CM4 C . 0.000 PID CM5 C . 0.000 PID CM6 C . 0.000 PID CM7 C . 0.000 PID CM8 C . 0.000 PID O1 O . 0.000 PID O2 O . 0.000 PID O3 O . 0.000 PID O4 O . 0.000 PID O5 O . 0.000 PID O6 O . 0.000 PID O7 O . 0.000 PID H21 H . 0.000 PID H22 H . 0.000 PID H3 H . 0.000 PID H41 H . 0.000 PID H42 H . 0.000 PID H7 H . 0.000 PID H8 H . 0.000 PID H11 H . 0.000 PID H13 H . 0.000 PID H15 H . 0.000 PID H16 H . 0.000 PID H17 H . 0.000 PID H18 H . 0.000 PID H19 H . 0.000 PID H20 H . 0.000 PID H_22 H . 0.000 PID H261 H . 0.000 PID H262 H . 0.000 PID H27 H . 0.000 PID H281 H . 0.000 PID H282 H . 0.000 PID H311 H . 0.000 PID H312 H . 0.000 PID H313 H . 0.000 PID HM11 H . 0.000 PID HM12 H . 0.000 PID HM13 H . 0.000 PID HM21 H . 0.000 PID HM22 H . 0.000 PID HM23 H . 0.000 PID HM31 H . 0.000 PID HM32 H . 0.000 PID HM33 H . 0.000 PID HM41 H . 0.000 PID HM42 H . 0.000 PID HM43 H . 0.000 PID HM51 H . 0.000 PID HM52 H . 0.000 PID HM53 H . 0.000 PID HM61 H . 0.000 PID HM62 H . 0.000 PID HM63 H . 0.000 PID HM71 H . 0.000 PID HM72 H . 0.000 PID HM73 H . 0.000 PID HM81 H . 0.000 PID HM82 H . 0.000 PID HM83 H . 0.000 PID HO2 H . 0.000 PID HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PID C1 C2 single PID C1 C6 single PID C1 O1 single PID C1 CM1 single PID C2 C3 single PID C2 H21 single PID C2 H22 single PID C3 C4 single PID C3 O2 single PID C3 H3 single PID C4 C5 single PID C4 H41 single PID C4 H42 single PID C5 C6 single PID C5 CM2 single PID C5 CM3 single PID C6 C7 single PID C6 O1 single PID C7 C8 double PID C7 H7 single PID C8 C9 single PID C8 H8 single PID C9 C10 single PID C9 C11 double PID C10 O3 double PID C10 O4 single PID C11 C12 single PID C11 H11 single PID C12 C13 double PID C12 O4 single PID C13 C14 single PID C13 H13 single PID C14 C15 double PID C14 CM4 single PID C15 C16 single PID C15 H15 single PID C16 C17 double PID C16 H16 single PID C17 C18 single PID C17 H17 single PID C18 C19 double PID C18 H18 single PID C19 C20 single PID C19 H19 single PID C20 C21 double PID C20 H20 single PID C21 C22 single PID C21 CM5 single PID C22 C23 double PID C22 H_22 single PID C23 C24 double PID C24 C25 single PID C24 C29 single PID C25 C26 single PID C25 CM6 single PID C25 CM7 single PID C26 C27 single PID C26 H261 single PID C26 H262 single PID C27 C28 single PID C27 O6 single PID C27 H27 single PID C28 C29 single PID C28 H281 single PID C28 H282 single PID C29 CM8 single PID C29 O5 single PID C30 C31 single PID C30 O6 single PID C30 O7 double PID C31 H311 single PID C31 H312 single PID C31 H313 single PID CM1 HM11 single PID CM1 HM12 single PID CM1 HM13 single PID CM2 HM21 single PID CM2 HM22 single PID CM2 HM23 single PID CM3 HM31 single PID CM3 HM32 single PID CM3 HM33 single PID CM4 HM41 single PID CM4 HM42 single PID CM4 HM43 single PID CM5 HM51 single PID CM5 HM52 single PID CM5 HM53 single PID CM6 HM61 single PID CM6 HM62 single PID CM6 HM63 single PID CM7 HM71 single PID CM7 HM72 single PID CM7 HM73 single PID CM8 HM81 single PID CM8 HM82 single PID CM8 HM83 single PID O2 HO2 single PID O5 HO5 single # data_comp_PIG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PIG O1 O . 0.000 PIG C1 C . 0.000 PIG C2 C . 0.000 PIG O2 O . 0.000 PIG C3 C . 0.000 PIG C4 C . 0.000 PIG O3 O . 0.000 PIG C5 C . 0.000 PIG C6 C . 0.000 PIG O4 O . 0.000 PIG HO1 H . 0.000 PIG H11 H . 0.000 PIG H12 H . 0.000 PIG H21 H . 0.000 PIG H22 H . 0.000 PIG H31 H . 0.000 PIG H32 H . 0.000 PIG H41 H . 0.000 PIG H42 H . 0.000 PIG H51 H . 0.000 PIG H52 H . 0.000 PIG H61 H . 0.000 PIG H62 H . 0.000 PIG HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PIG O1 C1 single PIG O1 HO1 single PIG C1 C2 single PIG C1 H11 single PIG C1 H12 single PIG C2 O2 single PIG C2 H21 single PIG C2 H22 single PIG O2 C3 single PIG C3 C4 single PIG C3 H31 single PIG C3 H32 single PIG C4 O3 single PIG C4 H41 single PIG C4 H42 single PIG O3 C5 single PIG C5 C6 single PIG C5 H51 single PIG C5 H52 single PIG C6 O4 single PIG C6 H61 single PIG C6 H62 single PIG O4 HO4 single # data_comp_PIM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PIM N1 N . 0.000 PIM C2 C . 0.000 PIM N3 N . 0.000 PIM C4 C . 0.000 PIM C5 C . 0.000 PIM C6 C . 0.000 PIM C7 C . 0.000 PIM C8 C . 0.000 PIM C9 C . 0.000 PIM C10 C . 0.000 PIM C11 C . 0.000 PIM HN1 H . 0.000 PIM H2 H . 0.000 PIM H4 H . 0.000 PIM H7 H . 0.000 PIM H8 H . 0.000 PIM H9 H . 0.000 PIM H10 H . 0.000 PIM H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PIM N1 C2 single PIM N1 C5 single PIM N1 HN1 single PIM C2 N3 double PIM C2 H2 single PIM N3 C4 single PIM C4 C5 double PIM C4 H4 single PIM C5 C6 single PIM C6 C7 double PIM C6 C11 single PIM C7 C8 single PIM C7 H7 single PIM C8 C9 double PIM C8 H8 single PIM C9 C10 single PIM C9 H9 single PIM C10 C11 double PIM C10 H10 single PIM C11 H11 single # data_comp_PIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PIN C1 C . 0.000 PIN C2 C . 0.000 PIN N1 N . 0.000 PIN C3 C . 0.000 PIN C4 C . 0.000 PIN 'C1'' C . 0.000 PIN 'C2'' C . 0.000 PIN 'N1'' N . 0.000 PIN 'C3'' C . 0.000 PIN 'C4'' C . 0.000 PIN S1 S . 0.000 PIN 'S1'' S . 0.000 PIN O1 O . 0.000 PIN O2 O . 0.000 PIN O3 O . 0.000 PIN 'O1'' O . 0.000 PIN 'O2'' O . 0.000 PIN 'O3'' O . 0.000 PIN H11 H . 0.000 PIN H12 H . 0.000 PIN H21 H . 0.000 PIN H22 H . 0.000 PIN H31 H . 0.000 PIN H32 H . 0.000 PIN H41 H . 0.000 PIN H42 H . 0.000 PIN 'H1'1' H . 0.000 PIN 'H1'2' H . 0.000 PIN 'H2'1' H . 0.000 PIN 'H2'2' H . 0.000 PIN 'H3'1' H . 0.000 PIN 'H3'2' H . 0.000 PIN 'H4'1' H . 0.000 PIN 'H4'2' H . 0.000 PIN HO3 H . 0.000 PIN 'HO3'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PIN C1 C2 single PIN C1 S1 single PIN C1 H11 single PIN C1 H12 single PIN C2 N1 single PIN C2 H21 single PIN C2 H22 single PIN N1 C3 single PIN N1 C4 single PIN C3 'C4'' single PIN C3 H31 single PIN C3 H32 single PIN C4 'C3'' single PIN C4 H41 single PIN C4 H42 single PIN 'C1'' 'C2'' single PIN 'C1'' 'S1'' single PIN 'C1'' 'H1'1' single PIN 'C1'' 'H1'2' single PIN 'C2'' 'N1'' single PIN 'C2'' 'H2'1' single PIN 'C2'' 'H2'2' single PIN 'N1'' 'C3'' single PIN 'N1'' 'C4'' single PIN 'C3'' 'H3'1' single PIN 'C3'' 'H3'2' single PIN 'C4'' 'H4'1' single PIN 'C4'' 'H4'2' single PIN S1 O1 double PIN S1 O2 double PIN S1 O3 single PIN 'S1'' 'O1'' double PIN 'S1'' 'O2'' double PIN 'S1'' 'O3'' single PIN O3 HO3 single PIN 'O3'' 'HO3'' single # data_comp_PIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PIP N1 N . 0.000 PIP C2 C . 0.000 PIP C3 C . 0.000 PIP C4 C . 0.000 PIP C5 C . 0.000 PIP C6 C . 0.000 PIP HN1 H . 0.000 PIP H21 H . 0.000 PIP H22 H . 0.000 PIP H31 H . 0.000 PIP H32 H . 0.000 PIP H41 H . 0.000 PIP H42 H . 0.000 PIP H51 H . 0.000 PIP H52 H . 0.000 PIP H61 H . 0.000 PIP H62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PIP N1 C2 single PIP N1 C6 single PIP N1 HN1 single PIP C2 C3 single PIP C2 H21 single PIP C2 H22 single PIP C3 C4 single PIP C3 H31 single PIP C3 H32 single PIP C4 C5 single PIP C4 H41 single PIP C4 H42 single PIP C5 C6 single PIP C5 H51 single PIP C5 H52 single PIP C6 H61 single PIP C6 H62 single # data_comp_PIR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PIR C1 C . 0.000 PIR C2 C . 0.000 PIR C3 C . 0.000 PIR C4 C . 0.000 PIR C5 C . 0.000 PIR N5 N . 0.000 PIR C6 C . 0.000 PIR 'C1'' C . 0.000 PIR 'C2'' C . 0.000 PIR 'O2'' O . 0.000 PIR 'C3'' C . 0.000 PIR 'O3'' O . 0.000 PIR 'C4'' C . 0.000 PIR 'N4'' N . 0.000 PIR 'C5'' C . 0.000 PIR 'O5'' O . 0.000 PIR H1 H . 0.000 PIR H3 H . 0.000 PIR H4 H . 0.000 PIR HN51 H . 0.000 PIR HN52 H . 0.000 PIR H6 H . 0.000 PIR 'H1'' H . 0.000 PIR 'H2'' H . 0.000 PIR 'HO2'' H . 0.000 PIR 'H3'' H . 0.000 PIR 'HO3'' H . 0.000 PIR 'H4'' H . 0.000 PIR 'HN4'' H . 0.000 PIR 'H5'1' H . 0.000 PIR 'H5'2' H . 0.000 PIR 'HO5'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PIR C1 C2 double PIR C1 C6 single PIR C1 H1 single PIR C2 C3 single PIR C2 'C1'' single PIR C3 C4 double PIR C3 H3 single PIR C4 C5 single PIR C4 H4 single PIR C5 C6 double PIR C5 N5 single PIR N5 HN51 single PIR N5 HN52 single PIR C6 H6 single PIR 'C1'' 'C2'' single PIR 'C1'' 'N4'' single PIR 'C1'' 'H1'' single PIR 'C2'' 'C3'' single PIR 'C2'' 'O2'' single PIR 'C2'' 'H2'' single PIR 'O2'' 'HO2'' single PIR 'C3'' 'C4'' single PIR 'C3'' 'O3'' single PIR 'C3'' 'H3'' single PIR 'O3'' 'HO3'' single PIR 'C4'' 'C5'' single PIR 'C4'' 'N4'' single PIR 'C4'' 'H4'' single PIR 'N4'' 'HN4'' single PIR 'C5'' 'O5'' single PIR 'C5'' 'H5'1' single PIR 'C5'' 'H5'2' single PIR 'O5'' 'HO5'' single # data_comp_PIV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PIV CT C . 0.000 PIV C1 C . 0.000 PIV C2 C . 0.000 PIV C3 C . 0.000 PIV C C . 0.000 PIV O1 O . 0.000 PIV O2 O . 0.000 PIV H11 H . 0.000 PIV H12 H . 0.000 PIV H13 H . 0.000 PIV H21 H . 0.000 PIV H22 H . 0.000 PIV H23 H . 0.000 PIV H31 H . 0.000 PIV H32 H . 0.000 PIV H33 H . 0.000 PIV HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PIV CT C1 single PIV CT C2 single PIV CT C3 single PIV CT C single PIV C1 H11 single PIV C1 H12 single PIV C1 H13 single PIV C2 H21 single PIV C2 H22 single PIV C2 H23 single PIV C3 H31 single PIV C3 H32 single PIV C3 H33 single PIV C O1 double PIV C O2 single PIV O2 HO2 single # data_comp_PKF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PKF C1 C . 0.000 PKF O1 O . 0.000 PKF O2 O . 0.000 PKF C2 C . 0.000 PKF C3 C . 0.000 PKF C4 C . 0.000 PKF C5 C . 0.000 PKF C6 C . 0.000 PKF C7 C . 0.000 PKF C8 C . 0.000 PKF N1 N . 0.000 PKF C9 C . 0.000 PKF C10 C . 0.000 PKF C11 C . 0.000 PKF C12 C . 0.000 PKF C13 C . 0.000 PKF O3 O . 0.000 PKF N2 N . 0.000 PKF C14 C . 0.000 PKF C15 C . 0.000 PKF C16 C . 0.000 PKF C17 C . 0.000 PKF C18 C . 0.000 PKF O4 O . 0.000 PKF C19 C . 0.000 PKF N3 N . 1.000 PKF N20 N . 0.000 PKF O5 O . 0.000 PKF O6 O . 0.000 PKF C21 C . 0.000 PKF C22 C . 0.000 PKF C23 C . 0.000 PKF C24 C . 0.000 PKF N4 N . 0.000 PKF C25 C . 0.000 PKF C26 C . 0.000 PKF C27 C . 0.000 PKF C28 C . 0.000 PKF C29 C . 0.000 PKF O7 O . 0.000 PKF C30 C . 0.000 PKF C31 C . 0.000 PKF P1 P . 0.000 PKF C32 C . 0.000 PKF O8 O . 0.000 PKF N5 N . 0.000 PKF C33 C . 0.000 PKF C34 C . 0.000 PKF C35 C . 0.000 PKF C36 C . 0.000 PKF C37 C . 0.000 PKF O9 O . 0.000 PKF H22 H . 0.000 PKF H21 H . 0.000 PKF H4 H . 0.000 PKF H5 H . 0.000 PKF H5O H . 0.000 PKF H6 H . 0.000 PKF H7 H . 0.000 PKF H8 H . 0.000 PKF H92 H . 0.000 PKF H91 H . 0.000 PKF H10 H . 0.000 PKF H112 H . 0.000 PKF H111 H . 0.000 PKF H122 H . 0.000 PKF H121 H . 0.000 PKF H2 H . 0.000 PKF H142 H . 0.000 PKF H141 H . 0.000 PKF H15 H . 0.000 PKF H162 H . 0.000 PKF H161 H . 0.000 PKF H172 H . 0.000 PKF H171 H . 0.000 PKF H192 H . 0.000 PKF H191 H . 0.000 PKF H33 H . 0.000 PKF H32 H . 0.000 PKF H31 H . 0.000 PKF H20 H . 0.000 PKF H_22 H . 0.000 PKF H23 H . 0.000 PKF H24 H . 0.000 PKF H4N1 H . 0.000 PKF H25 H . 0.000 PKF H262 H . 0.000 PKF H261 H . 0.000 PKF H28 H . 0.000 PKF H293 H . 0.000 PKF H292 H . 0.000 PKF H291 H . 0.000 PKF H30 H . 0.000 PKF H_31 H . 0.000 PKF H323 H . 0.000 PKF H322 H . 0.000 PKF H321 H . 0.000 PKF H332 H . 0.000 PKF H331 H . 0.000 PKF H34 H . 0.000 PKF H352 H . 0.000 PKF H351 H . 0.000 PKF H362 H . 0.000 PKF H361 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PKF C1 O1 double PKF C1 O2 single PKF C1 N1 single PKF O2 C2 single PKF C2 C3 single PKF C2 H22 single PKF C2 H21 single PKF C3 C4 AROM PKF C3 C5 AROM PKF C4 C6 AROM PKF C4 H4 single PKF C5 C7 AROM PKF C5 H5 single PKF C6 C8 AROM PKF C6 H6 single PKF C7 C8 AROM PKF C7 H7 single PKF C8 H8 single PKF N1 C9 single PKF N1 C10 single PKF C9 C12 single PKF C9 H92 single PKF C9 H91 single PKF C10 C11 single PKF C10 C13 single PKF C10 H10 single PKF C11 C12 single PKF C11 H112 single PKF C11 H111 single PKF C12 H122 single PKF C12 H121 single PKF C13 O3 double PKF C13 N2 single PKF N2 C15 single PKF N2 H2 single PKF C14 C17 single PKF C14 C19 single PKF C14 H142 single PKF C14 H141 single PKF C15 C16 single PKF C15 C18 single PKF C15 H15 single PKF C16 C17 single PKF C16 H162 single PKF C16 H161 single PKF C17 H172 single PKF C17 H171 single PKF C18 O4 double PKF C18 N4 single PKF C19 N3 single PKF C19 H192 single PKF C19 H191 single PKF N3 H33 single PKF N3 H32 single PKF N3 H31 single PKF N20 C28 single PKF N20 P1 single PKF N20 H20 single PKF O5 P1 single PKF O5 H5O single PKF O6 P1 double PKF C21 C28 single PKF C21 O7 double PKF C21 N5 single PKF C22 C23 AROM PKF C22 C27 AROM PKF C22 H_22 single PKF C23 C24 AROM PKF C23 H23 single PKF C24 C31 AROM PKF C24 H24 single PKF N4 C25 single PKF N4 H4N1 single PKF C25 C26 single PKF C25 P1 single PKF C25 H25 single PKF C26 C27 single PKF C26 H262 single PKF C26 H261 single PKF C27 C30 AROM PKF C28 C29 single PKF C28 H28 single PKF C29 H293 single PKF C29 H292 single PKF C29 H291 single PKF C30 C31 AROM PKF C30 H30 single PKF C31 H_31 single PKF C32 O8 single PKF C32 H323 single PKF C32 H322 single PKF C32 H321 single PKF O8 C37 single PKF N5 C33 single PKF N5 C34 single PKF C33 C36 single PKF C33 H332 single PKF C33 H331 single PKF C34 C35 single PKF C34 C37 single PKF C34 H34 single PKF C35 C36 single PKF C35 H352 single PKF C35 H351 single PKF C36 H362 single PKF C36 H361 single PKF C37 O9 double # data_comp_PL1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PL1 C1 C . 0.000 PL1 C10 C . 0.000 PL1 C12 C . 0.000 PL1 C13 C . 0.000 PL1 C14 C . 0.000 PL1 C2 C . 0.000 PL1 C27 C . 0.000 PL1 C28 C . 0.000 PL1 C29 C . 0.000 PL1 C3 C . 0.000 PL1 C30 C . 0.000 PL1 C31 C . 0.000 PL1 C33 C . 0.000 PL1 C34 C . 0.000 PL1 C36 C . 0.000 PL1 C37 C . 0.000 PL1 C38 C . 0.000 PL1 C4 C . 0.000 PL1 C40 C . 0.000 PL1 C41 C . 0.000 PL1 C42 C . 0.000 PL1 C43 C . 0.000 PL1 C44 C . 0.000 PL1 C45 C . 0.000 PL1 C46 C . 0.000 PL1 C47 C . 0.000 PL1 C48 C . 0.000 PL1 C49 C . 0.000 PL1 C5 C . 0.000 PL1 C51 C . 0.000 PL1 C52 C . 0.000 PL1 C53 C . 0.000 PL1 C54 C . 0.000 PL1 C56 C . 0.000 PL1 C57 C . 0.000 PL1 C58 C . 0.000 PL1 C59 C . 0.000 PL1 C6 C . 0.000 PL1 C60 C . 0.000 PL1 C61 C . 0.000 PL1 C7 C . 0.000 PL1 C8 C . 0.000 PL1 C9 C . 0.000 PL1 CA C . 0.000 PL1 CB C . 0.000 PL1 CC C . 0.000 PL1 CD C . 0.000 PL1 CE C . 0.000 PL1 NA N . 0.000 PL1 NB N . 0.000 PL1 NC N . 0.000 PL1 ND N . 0.000 PL1 NE N . 0.000 PL1 NF N . 0.000 PL1 NG N . 1.000 PL1 NH N . 0.000 PL1 NI N . 0.000 PL1 NJ N . 0.000 PL1 NK N . 0.000 PL1 NL N . 0.000 PL1 NM N . 0.000 PL1 NN N . 0.000 PL1 NO N . 0.000 PL1 NP N . 0.000 PL1 NQ N . 0.000 PL1 O1 O . 0.000 PL1 O12 O . 0.000 PL1 O1P O . 0.000 PL1 O2P O . 0.000 PL1 O30 O . 0.000 PL1 O36 O . 0.000 PL1 O4 O . 0.000 PL1 O40 O . 0.000 PL1 O49 O . 0.000 PL1 OH1 O . 0.000 PL1 OH2 O . 0.000 PL1 OH3 O . 0.000 PL1 S43 S . 0.000 PL1 S46 S . 0.000 PL1 CO CO . 0.000 PL1 H13 H . 0.000 PL1 H14 H . 0.000 PL1 H1E H . 0.000 PL1 H1X H . 0.000 PL1 H2 H . 0.000 PL1 H28 H . 0.000 PL1 H29 H . 0.000 PL1 H2E H . 0.000 PL1 H2P H . 0.000 PL1 H2X H . 0.000 PL1 H31 H . 0.000 PL1 H33 H . 0.000 PL1 H34 H . 0.000 PL1 H37 H . 0.000 PL1 H38 H . 0.000 PL1 H3E H . 0.000 PL1 H3X H . 0.000 PL1 H44 H . 0.000 PL1 H47 H . 0.000 PL1 H54 H . 0.000 PL1 H57 H . 0.000 PL1 H58 H . 0.000 PL1 H59 H . 0.000 PL1 H5E H . 0.000 PL1 H5X H . 0.000 PL1 H6 H . 0.000 PL1 H60 H . 0.000 PL1 H61 H . 0.000 PL1 H6E H . 0.000 PL1 H6X H . 0.000 PL1 H7E H . 0.000 PL1 H7X H . 0.000 PL1 H8E H . 0.000 PL1 H8X H . 0.000 PL1 HA1 H . 0.000 PL1 HA2 H . 0.000 PL1 HAA H . 0.000 PL1 HAB H . 0.000 PL1 HAC H . 0.000 PL1 HB1 H . 0.000 PL1 HB2 H . 0.000 PL1 HBA H . 0.000 PL1 HBB H . 0.000 PL1 HBC H . 0.000 PL1 HCA H . 0.000 PL1 HCB H . 0.000 PL1 HCC H . 0.000 PL1 HD1 H . 0.000 PL1 HD2 H . 0.000 PL1 HDA H . 0.000 PL1 HDB H . 0.000 PL1 HDC H . 0.000 PL1 HEA H . 0.000 PL1 HEB H . 0.000 PL1 HEC H . 0.000 PL1 HF1 H . 0.000 PL1 HF2 H . 0.000 PL1 HNC H . 0.000 PL1 HNH H . 0.000 PL1 HNI H . 0.000 PL1 HNK H . 0.000 PL1 HNL H . 0.000 PL1 HNM H . 0.000 PL1 HNP H . 0.000 PL1 HNQ H . 0.000 PL1 HO1 H . 0.000 PL1 HO2 H . 0.000 PL1 HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PL1 C1 NA single PL1 C1 O1 double PL1 C1 C2 single PL1 C10 NG double PL1 C10 C9 single PL1 C10 C12 single PL1 C12 O12 double PL1 C12 NH single PL1 C13 NH single PL1 C13 H13 single PL1 C13 C14 single PL1 C13 C30 single PL1 C14 H14 single PL1 C14 OH1 single PL1 C14 C27 single PL1 C2 H2 single PL1 C2 NB single PL1 C2 C3 single PL1 C27 NJ single PL1 C27 C28 double PL1 C28 H28 single PL1 C28 NI single PL1 C29 NJ double PL1 C29 H29 single PL1 C29 NI single PL1 C3 H3E single PL1 C3 H3X single PL1 C3 NC single PL1 C30 O30 double PL1 C30 NK single PL1 C31 NK single PL1 C31 H31 single PL1 C31 CB single PL1 C31 C33 single PL1 C33 H33 single PL1 C33 OH2 single PL1 C33 C34 single PL1 C34 H34 single PL1 C34 CC single PL1 C34 C36 single PL1 C36 O36 double PL1 C36 NL single PL1 C37 NL single PL1 C37 H37 single PL1 C37 C38 single PL1 C37 C40 single PL1 C38 H38 single PL1 C38 OH3 single PL1 C38 CD single PL1 C4 ND single PL1 C4 O4 double PL1 C4 C5 single PL1 C40 O40 double PL1 C40 NM single PL1 C41 NM single PL1 C41 H1E single PL1 C41 H1X single PL1 C41 C42 single PL1 C42 H2E single PL1 C42 H2X single PL1 C42 C43 single PL1 C43 S43 single PL1 C43 NN double PL1 C44 S43 single PL1 C44 H44 single PL1 C44 C45 double PL1 C45 NN single PL1 C45 C46 single PL1 C46 S46 single PL1 C46 NO double PL1 C47 S46 single PL1 C47 H47 single PL1 C47 C48 double PL1 C48 NO single PL1 C48 C49 single PL1 C49 O49 double PL1 C49 NP single PL1 C5 H5E single PL1 C5 H5X single PL1 C5 C6 single PL1 C51 NP single PL1 C51 H6E single PL1 C51 H6X single PL1 C51 C52 single PL1 C52 H7E single PL1 C52 H7X single PL1 C52 C53 single PL1 C53 H8E single PL1 C53 H8X single PL1 C53 NQ single PL1 C54 NQ single PL1 C54 CE single PL1 C54 H54 single PL1 C54 C56 single PL1 C56 C57 double PL1 C56 C61 single PL1 C57 H57 single PL1 C57 C58 single PL1 C58 H58 single PL1 C58 C59 double PL1 C59 H59 single PL1 C59 C60 single PL1 C6 NC single PL1 C6 H6 single PL1 C6 C7 single PL1 C60 H60 single PL1 C60 C61 double PL1 C61 H61 single PL1 C7 NE double PL1 C7 NG single PL1 C8 NE single PL1 C8 C9 double PL1 C8 NF single PL1 C9 CA single PL1 CA HAA single PL1 CA HAB single PL1 CA HAC single PL1 CB HBA single PL1 CB HBB single PL1 CB HBC single PL1 CC HCA single PL1 CC HCB single PL1 CC HCC single PL1 CD HDA single PL1 CD HDB single PL1 CD HDC single PL1 CE HEA single PL1 CE HEB single PL1 CE HEC single PL1 NA HA1 single PL1 NA HA2 single PL1 NB HB1 single PL1 NB HB2 single PL1 NC HNC single PL1 ND HD1 single PL1 ND HD2 single PL1 NF HF1 single PL1 NF HF2 single PL1 NG CO single PL1 NH HNH single PL1 NI HNI single PL1 NK HNK single PL1 NL HNL single PL1 NM HNM single PL1 NP HNP single PL1 NQ HNQ single PL1 O1P O2P single PL1 O1P CO single PL1 O2P H2P single PL1 OH1 HO1 single PL1 OH2 HO2 single PL1 OH3 HO3 single # data_comp_PLA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLA N1 N . 0.000 PLA C2 C . 0.000 PLA C2A C . 0.000 PLA C3 C . 0.000 PLA O3 O . 0.000 PLA C4 C . 0.000 PLA C4A C . 0.000 PLA C5 C . 0.000 PLA C6 C . 0.000 PLA C5A C . 0.000 PLA O4P O . 0.000 PLA P P . 0.000 PLA O1P O . 0.000 PLA O2P O . 0.000 PLA O3P O . 0.000 PLA N N . 0.000 PLA CA C . 0.000 PLA CB1 C . 0.000 PLA CB2 C . 0.000 PLA CG C . 0.000 PLA OD1 O . 0.000 PLA OD2 O . 0.000 PLA C C . 0.000 PLA O O . 0.000 PLA OXT O . 0.000 PLA H2A1 H . 0.000 PLA H2A2 H . 0.000 PLA H2A3 H . 0.000 PLA HO3 H . 0.000 PLA H4A1 H . 0.000 PLA H4A2 H . 0.000 PLA H5A1 H . 0.000 PLA H5A2 H . 0.000 PLA H6 H . 0.000 PLA HOP2 H . 0.000 PLA HOP3 H . 0.000 PLA HN H . 0.000 PLA HB11 H . 0.000 PLA HB12 H . 0.000 PLA HB21 H . 0.000 PLA HB22 H . 0.000 PLA HB23 H . 0.000 PLA HOD H . 0.000 PLA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLA N1 C2 double PLA N1 C6 single PLA C2 C2A single PLA C2 C3 single PLA C2A H2A1 single PLA C2A H2A2 single PLA C2A H2A3 single PLA C3 O3 single PLA C3 C4 double PLA O3 HO3 single PLA C4 C4A single PLA C4 C5 single PLA C4A N single PLA C4A H4A1 single PLA C4A H4A2 single PLA C5 C6 double PLA C5 C5A single PLA C6 H6 single PLA C5A O4P single PLA C5A H5A1 single PLA C5A H5A2 single PLA O4P P single PLA P O1P double PLA P O2P single PLA P O3P single PLA O2P HOP2 single PLA O3P HOP3 single PLA N CA single PLA N HN single PLA CA CB1 single PLA CA C single PLA CA CB2 single PLA CB1 CG single PLA CB1 HB11 single PLA CB1 HB12 single PLA CB2 HB21 single PLA CB2 HB22 single PLA CB2 HB23 single PLA CG OD1 double PLA CG OD2 single PLA OD2 HOD single PLA C O double PLA C OXT single PLA OXT HXT single # data_comp_PLC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLC C1 C . 0.000 PLC C2 C . 0.000 PLC C3 C . 0.000 PLC C4 C . 0.000 PLC C5 C . 0.000 PLC C6 C . 0.000 PLC C7 C . 0.000 PLC C8 C . 0.000 PLC 'C'' C . 0.000 PLC 'C1'' C . 0.000 PLC 'C2'' C . 0.000 PLC 'C3'' C . 0.000 PLC 'C4'' C . 0.000 PLC 'C5'' C . 0.000 PLC 'C6'' C . 0.000 PLC 'C7'' C . 0.000 PLC 'C8'' C . 0.000 PLC 'C9'' C . 0.000 PLC 'C10'' C . 0.000 PLC 'C11'' C . 0.000 PLC C" C . 0.000 PLC C1" C . 0.000 PLC C2" C . 0.000 PLC C3" C . 0.000 PLC C4" C . 0.000 PLC C5" C . 0.000 PLC C6" C . 0.000 PLC C7" C . 0.000 PLC C8" C . 0.000 PLC C9" C . 0.000 PLC C10" C . 0.000 PLC C11" C . 0.000 PLC 'O'' O . 0.000 PLC O" O . 0.000 PLC O2 O . 0.000 PLC O3 O . 0.000 PLC O1P O . 0.000 PLC O2P O . 0.000 PLC O3P O . 0.000 PLC O4P O . 0.000 PLC N N . 1.000 PLC P P . 0.000 PLC H11 H . 0.000 PLC H12 H . 0.000 PLC H2 H . 0.000 PLC H31 H . 0.000 PLC H32 H . 0.000 PLC H41 H . 0.000 PLC H42 H . 0.000 PLC H51 H . 0.000 PLC H52 H . 0.000 PLC H61 H . 0.000 PLC H62 H . 0.000 PLC H63 H . 0.000 PLC H71 H . 0.000 PLC H72 H . 0.000 PLC H73 H . 0.000 PLC H81 H . 0.000 PLC H82 H . 0.000 PLC H83 H . 0.000 PLC 'H1'1' H . 0.000 PLC 'H1'2' H . 0.000 PLC 'H2'1' H . 0.000 PLC 'H2'2' H . 0.000 PLC 'H3'1' H . 0.000 PLC 'H3'2' H . 0.000 PLC 'H4'1' H . 0.000 PLC 'H4'2' H . 0.000 PLC 'H5'1' H . 0.000 PLC 'H5'2' H . 0.000 PLC 'H6'1' H . 0.000 PLC 'H6'2' H . 0.000 PLC 'H7'1' H . 0.000 PLC 'H7'2' H . 0.000 PLC 'H8'1' H . 0.000 PLC 'H8'2' H . 0.000 PLC 'H9'1' H . 0.000 PLC 'H9'2' H . 0.000 PLC 'HT'1' H . 0.000 PLC 'HT'2' H . 0.000 PLC 'HE'1' H . 0.000 PLC 'HE'2' H . 0.000 PLC 'HE'3' H . 0.000 PLC H1"1 H . 0.000 PLC H1"2 H . 0.000 PLC H2"1 H . 0.000 PLC H2"2 H . 0.000 PLC H3"1 H . 0.000 PLC H3"2 H . 0.000 PLC H4"1 H . 0.000 PLC H4"2 H . 0.000 PLC H5"1 H . 0.000 PLC H5"2 H . 0.000 PLC H6"1 H . 0.000 PLC H6"2 H . 0.000 PLC H7"1 H . 0.000 PLC H7"2 H . 0.000 PLC H8"1 H . 0.000 PLC H8"2 H . 0.000 PLC H9"1 H . 0.000 PLC H9"2 H . 0.000 PLC HT"1 H . 0.000 PLC HT"2 H . 0.000 PLC HE"1 H . 0.000 PLC HE"2 H . 0.000 PLC HE"3 H . 0.000 PLC HOP2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLC C1 C2 single PLC C1 O3P single PLC C1 H11 single PLC C1 H12 single PLC C2 C3 single PLC C2 O2 single PLC C2 H2 single PLC C3 O3 single PLC C3 H31 single PLC C3 H32 single PLC C4 C5 single PLC C4 O4P single PLC C4 H41 single PLC C4 H42 single PLC C5 N single PLC C5 H51 single PLC C5 H52 single PLC C6 N single PLC C6 H61 single PLC C6 H62 single PLC C6 H63 single PLC C7 N single PLC C7 H71 single PLC C7 H72 single PLC C7 H73 single PLC C8 N single PLC C8 H81 single PLC C8 H82 single PLC C8 H83 single PLC 'C'' 'C1'' single PLC 'C'' 'O'' double PLC 'C'' O2 single PLC 'C1'' 'C2'' single PLC 'C1'' 'H1'1' single PLC 'C1'' 'H1'2' single PLC 'C2'' 'C3'' single PLC 'C2'' 'H2'1' single PLC 'C2'' 'H2'2' single PLC 'C3'' 'C4'' single PLC 'C3'' 'H3'1' single PLC 'C3'' 'H3'2' single PLC 'C4'' 'C5'' single PLC 'C4'' 'H4'1' single PLC 'C4'' 'H4'2' single PLC 'C5'' 'C6'' single PLC 'C5'' 'H5'1' single PLC 'C5'' 'H5'2' single PLC 'C6'' 'C7'' single PLC 'C6'' 'H6'1' single PLC 'C6'' 'H6'2' single PLC 'C7'' 'C8'' single PLC 'C7'' 'H7'1' single PLC 'C7'' 'H7'2' single PLC 'C8'' 'C9'' single PLC 'C8'' 'H8'1' single PLC 'C8'' 'H8'2' single PLC 'C9'' 'C10'' single PLC 'C9'' 'H9'1' single PLC 'C9'' 'H9'2' single PLC 'C10'' 'C11'' single PLC 'C10'' 'HT'1' single PLC 'C10'' 'HT'2' single PLC 'C11'' 'HE'1' single PLC 'C11'' 'HE'2' single PLC 'C11'' 'HE'3' single PLC C" C1" single PLC C" O" double PLC C" O3 single PLC C1" C2" single PLC C1" H1"1 single PLC C1" H1"2 single PLC C2" C3" single PLC C2" H2"1 single PLC C2" H2"2 single PLC C3" C4" single PLC C3" H3"1 single PLC C3" H3"2 single PLC C4" C5" single PLC C4" H4"1 single PLC C4" H4"2 single PLC C5" C6" single PLC C5" H5"1 single PLC C5" H5"2 single PLC C6" C7" single PLC C6" H6"1 single PLC C6" H6"2 single PLC C7" C8" single PLC C7" H7"1 single PLC C7" H7"2 single PLC C8" C9" single PLC C8" H8"1 single PLC C8" H8"2 single PLC C9" C10" single PLC C9" H9"1 single PLC C9" H9"2 single PLC C10" C11" single PLC C10" HT"1 single PLC C10" HT"2 single PLC C11" HE"1 single PLC C11" HE"2 single PLC C11" HE"3 single PLC O1P P double PLC O2P P single PLC O2P HOP2 single PLC O3P P single PLC O4P P single # data_comp_PLE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLE CA C . 0.000 PLE CB C . 0.000 PLE CG C . 0.000 PLE CD1 C . 0.000 PLE CD2 C . 0.000 PLE N N . 0.000 PLE P P . 0.000 PLE O1 O . 0.000 PLE O2 O . 0.000 PLE HA H . 0.000 PLE HB1 H . 0.000 PLE HB2 H . 0.000 PLE HG H . 0.000 PLE HD11 H . 0.000 PLE HD12 H . 0.000 PLE HD13 H . 0.000 PLE HD21 H . 0.000 PLE HD22 H . 0.000 PLE HD23 H . 0.000 PLE HN1 H . 0.000 PLE HN2 H . 0.000 PLE HP H . 0.000 PLE HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLE CA CB single PLE CA N single PLE CA P single PLE CA HA single PLE CB CG single PLE CB HB1 single PLE CB HB2 single PLE CG CD1 single PLE CG CD2 single PLE CG HG single PLE CD1 HD11 single PLE CD1 HD12 single PLE CD1 HD13 single PLE CD2 HD21 single PLE CD2 HD22 single PLE CD2 HD23 single PLE N HN1 single PLE N HN2 single PLE P O1 double PLE P O2 single PLE P HP single PLE O2 HO2 single # data_comp_PLG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLG N1 N . 0.000 PLG C2 C . 0.000 PLG C2A C . 0.000 PLG C3 C . 0.000 PLG O3 O . 0.000 PLG C4 C . 0.000 PLG C4A C . 0.000 PLG C5 C . 0.000 PLG C6 C . 0.000 PLG C5A C . 0.000 PLG OP4 O . 0.000 PLG P P . 0.000 PLG OP1 O . 0.000 PLG OP2 O . 0.000 PLG OP3 O . 0.000 PLG C C . 0.000 PLG O O . 0.000 PLG OXT O . 0.000 PLG CA C . 0.000 PLG N N . 0.000 PLG HXT H . 0.000 PLG HA2 H . 0.000 PLG HA1 H . 0.000 PLG H H . 0.000 PLG H4A1 H . 0.000 PLG H4A2 H . 0.000 PLG HO3 H . 0.000 PLG H2A1 H . 0.000 PLG H2A2 H . 0.000 PLG H2A3 H . 0.000 PLG H5A1 H . 0.000 PLG H5A2 H . 0.000 PLG H6 H . 0.000 PLG HOP2 H . 0.000 PLG HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLG N1 C2 double PLG N1 C6 single PLG C2 C2A single PLG C2 C3 single PLG C2A H2A1 single PLG C2A H2A2 single PLG C2A H2A3 single PLG C3 O3 single PLG C3 C4 double PLG O3 HO3 single PLG C4 C4A single PLG C4 C5 single PLG C4A N single PLG C4A H4A1 single PLG C4A H4A2 single PLG C5 C6 double PLG C5 C5A single PLG C6 H6 single PLG C5A OP4 single PLG C5A H5A1 single PLG C5A H5A2 single PLG OP4 P single PLG P OP1 double PLG P OP2 single PLG P OP3 single PLG OP2 HOP2 single PLG OP3 HOP3 single PLG C O double PLG C OXT single PLG C CA single PLG OXT HXT single PLG CA N single PLG CA HA2 single PLG CA HA1 single PLG N H single # data_comp_PLH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLH C1 C . 0.000 PLH C2 C . 0.000 PLH C3 C . 0.000 PLH C4 C . 0.000 PLH C5 C . 0.000 PLH C6 C . 0.000 PLH C7 C . 0.000 PLH C8 C . 0.000 PLH C9 C . 0.000 PLH C10 C . 0.000 PLH C11 C . 0.000 PLH C12 C . 0.000 PLH C13 C . 0.000 PLH C14 C . 0.000 PLH C15 C . 0.000 PLH C16 C . 0.000 PLH C17 C . 0.000 PLH C18 C . 0.000 PLH N1 N . 0.000 PLH N2 N . 0.000 PLH N3 N . 0.000 PLH O1 O . 0.000 PLH O2 O . 0.000 PLH O3 O . 0.000 PLH O4 O . 0.000 PLH H21 H . 0.000 PLH H22 H . 0.000 PLH H3 H . 0.000 PLH H41 H . 0.000 PLH H42 H . 0.000 PLH H5 H . 0.000 PLH H61 H . 0.000 PLH H62 H . 0.000 PLH H63 H . 0.000 PLH H71 H . 0.000 PLH H72 H . 0.000 PLH H73 H . 0.000 PLH H9 H . 0.000 PLH H111 H . 0.000 PLH H112 H . 0.000 PLH H113 H . 0.000 PLH H121 H . 0.000 PLH H122 H . 0.000 PLH H14 H . 0.000 PLH H15 H . 0.000 PLH H16 H . 0.000 PLH H17 H . 0.000 PLH H18 H . 0.000 PLH HN1 H . 0.000 PLH HN2 H . 0.000 PLH HN3 H . 0.000 PLH HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLH C1 C2 single PLH C1 N1 single PLH C1 O2 double PLH C2 C3 single PLH C2 H21 single PLH C2 H22 single PLH C3 C4 single PLH C3 C8 single PLH C3 H3 single PLH C4 C5 single PLH C4 H41 single PLH C4 H42 single PLH C5 C6 single PLH C5 C7 single PLH C5 H5 single PLH C6 H61 single PLH C6 H62 single PLH C6 H63 single PLH C7 H71 single PLH C7 H72 single PLH C7 H73 single PLH C8 N2 single PLH C8 O3 double PLH C9 C10 single PLH C9 C12 single PLH C9 N2 single PLH C9 H9 single PLH C10 N3 single PLH C10 O4 double PLH C11 N3 single PLH C11 H111 single PLH C11 H112 single PLH C11 H113 single PLH C12 C13 single PLH C12 H121 single PLH C12 H122 single PLH C13 C14 double PLH C13 C18 single PLH C14 C15 single PLH C14 H14 single PLH C15 C16 double PLH C15 H15 single PLH C16 C17 single PLH C16 H16 single PLH C17 C18 double PLH C17 H17 single PLH C18 H18 single PLH N1 O1 single PLH N1 HN1 single PLH N2 HN2 single PLH N3 HN3 single PLH O1 HO1 single # data_comp_PLS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLS N N . 0.000 PLS CA C . 0.000 PLS CB C . 0.000 PLS OG O . 0.000 PLS C C . 0.000 PLS O O . 0.000 PLS OXT O . 0.000 PLS N1 N . 0.000 PLS C2 C . 0.000 PLS C2A C . 0.000 PLS C3 C . 0.000 PLS O3 O . 0.000 PLS C4 C . 0.000 PLS C4A C . 0.000 PLS C5 C . 0.000 PLS C6 C . 0.000 PLS C5A C . 0.000 PLS O4P O . 0.000 PLS P P . 0.000 PLS O1P O . 0.000 PLS O2P O . 0.000 PLS O3P O . 0.000 PLS HN H . 0.000 PLS HA H . 0.000 PLS HB1 H . 0.000 PLS HB2 H . 0.000 PLS HOG H . 0.000 PLS HXT H . 0.000 PLS H2A1 H . 0.000 PLS H2A2 H . 0.000 PLS H2A3 H . 0.000 PLS HO3 H . 0.000 PLS H4A1 H . 0.000 PLS H4A2 H . 0.000 PLS H5A1 H . 0.000 PLS H5A2 H . 0.000 PLS H6 H . 0.000 PLS HOP2 H . 0.000 PLS HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLS N CA single PLS N C4A single PLS N HN single PLS CA CB single PLS CA C single PLS CA HA single PLS CB OG single PLS CB HB1 single PLS CB HB2 single PLS OG HOG single PLS C O double PLS C OXT single PLS OXT HXT single PLS N1 C2 double PLS N1 C6 single PLS C2 C2A single PLS C2 C3 single PLS C2A H2A1 single PLS C2A H2A2 single PLS C2A H2A3 single PLS C3 O3 single PLS C3 C4 double PLS O3 HO3 single PLS C4 C4A single PLS C4 C5 single PLS C4A H4A1 single PLS C4A H4A2 single PLS C5 C6 double PLS C5 C5A single PLS C6 H6 single PLS C5A O4P single PLS C5A H5A1 single PLS C5A H5A2 single PLS O4P P single PLS P O1P double PLS P O2P single PLS P O3P single PLS O2P HOP2 single PLS O3P HOP3 single # data_comp_PLT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLT N1 N . 0.000 PLT C2 C . 0.000 PLT C2A C . 0.000 PLT C3 C . 0.000 PLT O3 O . 0.000 PLT C4 C . 0.000 PLT C4A C . 0.000 PLT C5 C . 0.000 PLT C6 C . 0.000 PLT C5A C . 0.000 PLT O4P O . 0.000 PLT P P . 0.000 PLT O1P O . 0.000 PLT O2P O . 0.000 PLT O3P O . 0.000 PLT N N . 0.000 PLT CA C . 0.000 PLT C C . 0.000 PLT O O . 0.000 PLT OXT O . 0.000 PLT CB C . 0.000 PLT CG C . 0.000 PLT CD1 C . 0.000 PLT NE1 N . 0.000 PLT CE2 C . 0.000 PLT CZ2 C . 0.000 PLT CH2 C . 0.000 PLT CZ3 C . 0.000 PLT CE3 C . 0.000 PLT CD2 C . 0.000 PLT H2A1 H . 0.000 PLT H2A2 H . 0.000 PLT H2A3 H . 0.000 PLT HO3 H . 0.000 PLT H4A H . 0.000 PLT H5A1 H . 0.000 PLT H5A2 H . 0.000 PLT H6 H . 0.000 PLT HOP2 H . 0.000 PLT HOP3 H . 0.000 PLT HXT H . 0.000 PLT HA H . 0.000 PLT HB1 H . 0.000 PLT HB2 H . 0.000 PLT HD1 H . 0.000 PLT HNE H . 0.000 PLT HZ2 H . 0.000 PLT HH2 H . 0.000 PLT HZ3 H . 0.000 PLT HE3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLT N1 C2 double PLT N1 C6 single PLT C2 C2A single PLT C2 C3 single PLT C2A H2A1 single PLT C2A H2A2 single PLT C2A H2A3 single PLT C3 O3 single PLT C3 C4 double PLT O3 HO3 single PLT C4 C4A single PLT C4 C5 single PLT C4A N double PLT C4A H4A single PLT C5 C6 double PLT C5 C5A single PLT C6 H6 single PLT C5A O4P single PLT C5A H5A1 single PLT C5A H5A2 single PLT O4P P single PLT P O1P double PLT P O2P single PLT P O3P single PLT O2P HOP2 single PLT O3P HOP3 single PLT N CA single PLT CA C single PLT CA CB single PLT CA HA single PLT C O double PLT C OXT single PLT OXT HXT single PLT CB CG single PLT CB HB1 single PLT CB HB2 single PLT CG CD1 double PLT CG CD2 single PLT CD1 NE1 single PLT CD1 HD1 single PLT NE1 CE2 single PLT NE1 HNE single PLT CE2 CZ2 double PLT CE2 CD2 single PLT CZ2 CH2 single PLT CZ2 HZ2 single PLT CH2 CZ3 double PLT CH2 HH2 single PLT CZ3 CE3 single PLT CZ3 HZ3 single PLT CE3 CD2 double PLT CE3 HE3 single # data_comp_PLU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLU CA C . 0.000 PLU CB C . 0.000 PLU CG C . 0.000 PLU CD1 C . 0.000 PLU CD2 C . 0.000 PLU N N . 0.000 PLU P P . 0.000 PLU O1 O . 0.000 PLU O2 O . 0.000 PLU O3 O . 0.000 PLU HA H . 0.000 PLU HB1 H . 0.000 PLU HB2 H . 0.000 PLU HG H . 0.000 PLU HD11 H . 0.000 PLU HD12 H . 0.000 PLU HD13 H . 0.000 PLU HD21 H . 0.000 PLU HD22 H . 0.000 PLU HD23 H . 0.000 PLU HN1 H . 0.000 PLU HN2 H . 0.000 PLU HO2 H . 0.000 PLU HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLU CA CB single PLU CA N single PLU CA P single PLU CA HA single PLU CB CG single PLU CB HB1 single PLU CB HB2 single PLU CG CD1 single PLU CG CD2 single PLU CG HG single PLU CD1 HD11 single PLU CD1 HD12 single PLU CD1 HD13 single PLU CD2 HD21 single PLU CD2 HD22 single PLU CD2 HD23 single PLU N HN1 single PLU N HN2 single PLU P O1 double PLU P O2 single PLU P O3 single PLU O2 HO2 single PLU O3 HO3 single # data_comp_PLY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLY C1 C . 0.000 PLY O2 O . 0.000 PLY C2 C . 0.000 PLY C3 C . 0.000 PLY C4 C . 0.000 PLY C5 C . 0.000 PLY C6 C . 0.000 PLY C7 C . 0.000 PLY C8 C . 0.000 PLY C9 C . 0.000 PLY CA C . 0.000 PLY CB C . 0.000 PLY CC C . 0.000 PLY CD C . 0.000 PLY CE C . 0.000 PLY CF C . 0.000 PLY CG C . 0.000 PLY H21 H . 0.000 PLY H22 H . 0.000 PLY H31 H . 0.000 PLY H32 H . 0.000 PLY H41 H . 0.000 PLY H42 H . 0.000 PLY H51 H . 0.000 PLY H52 H . 0.000 PLY H61 H . 0.000 PLY H62 H . 0.000 PLY H71 H . 0.000 PLY H72 H . 0.000 PLY H81 H . 0.000 PLY H82 H . 0.000 PLY H91 H . 0.000 PLY H92 H . 0.000 PLY HA1 H . 0.000 PLY HA2 H . 0.000 PLY HB1 H . 0.000 PLY HB2 H . 0.000 PLY HC1 H . 0.000 PLY HC2 H . 0.000 PLY HD1 H . 0.000 PLY HD2 H . 0.000 PLY HE1 H . 0.000 PLY HE2 H . 0.000 PLY HF1 H . 0.000 PLY HF2 H . 0.000 PLY HG1 H . 0.000 PLY HG2 H . 0.000 PLY HG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PLY C1 C2 single PLY C1 O2 double PLY C2 C3 single PLY C2 H21 single PLY C2 H22 single PLY C3 C4 single PLY C3 H31 single PLY C3 H32 single PLY C4 C5 single PLY C4 H41 single PLY C4 H42 single PLY C5 C6 single PLY C5 H51 single PLY C5 H52 single PLY C6 C7 single PLY C6 H61 single PLY C6 H62 single PLY C7 C8 single PLY C7 H71 single PLY C7 H72 single PLY C8 C9 single PLY C8 H81 single PLY C8 H82 single PLY C9 CA single PLY C9 H91 single PLY C9 H92 single PLY CA CB single PLY CA HA1 single PLY CA HA2 single PLY CB CC single PLY CB HB1 single PLY CB HB2 single PLY CC CD single PLY CC HC1 single PLY CC HC2 single PLY CD CE single PLY CD HD1 single PLY CD HD2 single PLY CE CF single PLY CE HE1 single PLY CE HE2 single PLY CF CG single PLY CF HF1 single PLY CF HF2 single PLY CG HG1 single PLY CG HG2 single PLY CG HG3 single # data_comp_PMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PMA C1 C . 0.000 PMA C2 C . 0.000 PMA C3 C . 0.000 PMA C4 C . 0.000 PMA C5 C . 0.000 PMA C6 C . 0.000 PMA C7 C . 0.000 PMA C8 C . 0.000 PMA C9 C . 0.000 PMA C10 C . 0.000 PMA O1 O . 0.000 PMA O2 O . 0.000 PMA O3 O . 0.000 PMA O4 O . 0.000 PMA O5 O . 0.000 PMA O6 O . 0.000 PMA O7 O . 0.000 PMA O8 O . 0.000 PMA H3 H . 0.000 PMA H6 H . 0.000 PMA HO2 H . 0.000 PMA HO4 H . 0.000 PMA HO6 H . 0.000 PMA HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PMA C1 C2 double PMA C1 C3 single PMA C1 C9 single PMA C2 C6 single PMA C2 C10 single PMA C3 C5 double PMA C3 H3 single PMA C4 C5 single PMA C4 C6 double PMA C4 C7 single PMA C5 C8 single PMA C6 H6 single PMA C7 O5 double PMA C7 O6 single PMA C8 O7 double PMA C8 O8 single PMA C9 O1 double PMA C9 O2 single PMA C10 O3 double PMA C10 O4 single PMA O2 HO2 single PMA O4 HO4 single PMA O6 HO6 single PMA O8 HO8 single # data_comp_PMB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PMB C1 C . 0.000 PMB C2 C . 0.000 PMB C3 C . 0.000 PMB C4 C . 0.000 PMB C5 C . 0.000 PMB C6 C . 0.000 PMB S1 S . 0.000 PMB O1 O . 0.000 PMB O2 O . 0.000 PMB O3 O . 0.000 PMB HG HG . 0.000 PMB H2 H . 0.000 PMB H3 H . 0.000 PMB H5 H . 0.000 PMB H6 H . 0.000 PMB HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PMB C1 C2 double PMB C1 C6 single PMB C1 S1 single PMB C2 C3 single PMB C2 H2 single PMB C3 C4 double PMB C3 H3 single PMB C4 C5 single PMB C4 HG single PMB C5 C6 double PMB C5 H5 single PMB C6 H6 single PMB S1 O1 double PMB S1 O2 double PMB S1 O3 single PMB O3 HO3 single # data_comp_PME # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PME N1 N . 0.000 PME C2 C . 0.000 PME C3 C . 0.000 PME C4 C . 0.000 PME O5 O . 0.000 PME O6 O . 0.000 PME C7 C . 0.000 PME O8 O . 0.000 PME N9 N . 0.000 PME C10 C . 0.000 PME C11 C . 0.000 PME C12 C . 0.000 PME C13 C . 0.000 PME C14 C . 0.000 PME C15 C . 0.000 PME C16 C . 0.000 PME C17 C . 0.000 PME C18 C . 0.000 PME O19 O . 0.000 PME O20 O . 0.000 PME C21 C . 0.000 PME HN11 H . 0.000 PME HN12 H . 0.000 PME H2 H . 0.000 PME H31 H . 0.000 PME H32 H . 0.000 PME HO6 H . 0.000 PME HN9 H . 0.000 PME H10 H . 0.000 PME H111 H . 0.000 PME H112 H . 0.000 PME H13 H . 0.000 PME H14 H . 0.000 PME H15 H . 0.000 PME H16 H . 0.000 PME H17 H . 0.000 PME H211 H . 0.000 PME H212 H . 0.000 PME H213 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PME N1 C2 single PME N1 HN11 single PME N1 HN12 single PME C2 C3 single PME C2 C7 single PME C2 H2 single PME C3 C4 single PME C3 H31 single PME C3 H32 single PME C4 O5 double PME C4 O6 single PME O6 HO6 single PME C7 O8 double PME C7 N9 single PME N9 C10 single PME N9 HN9 single PME C10 C11 single PME C10 C18 single PME C10 H10 single PME C11 C12 single PME C11 H111 single PME C11 H112 single PME C12 C13 double PME C12 C17 single PME C13 C14 single PME C13 H13 single PME C14 C15 double PME C14 H14 single PME C15 C16 single PME C15 H15 single PME C16 C17 double PME C16 H16 single PME C17 H17 single PME C18 O19 double PME C18 O20 single PME O20 C21 single PME C21 H211 single PME C21 H212 single PME C21 H213 single # data_comp_PMS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PMS C C . 0.000 PMS C1 C . 0.000 PMS C2 C . 0.000 PMS C3 C . 0.000 PMS C4 C . 0.000 PMS C5 C . 0.000 PMS C6 C . 0.000 PMS S S . 0.000 PMS O1S O . 0.000 PMS O2S O . 0.000 PMS H1 H . 0.000 PMS H2 H . 0.000 PMS H_2 H . 0.000 PMS H3 H . 0.000 PMS H4 H . 0.000 PMS H5 H . 0.000 PMS H6 H . 0.000 PMS HOS2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PMS C C1 single PMS C S single PMS C H1 single PMS C H2 single PMS C1 C2 double PMS C1 C6 single PMS C2 C3 single PMS C2 H_2 single PMS C3 C4 double PMS C3 H3 single PMS C4 C5 single PMS C4 H4 single PMS C5 C6 double PMS C5 H5 single PMS C6 H6 single PMS S O1S double PMS S O2S single PMS O2S HOS2 single # data_comp_PMY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PMY NA N . 0.000 PMY C1 C . 0.000 PMY O1 O . 0.000 PMY C2 C . 0.000 PMY NB N . 0.000 PMY C3 C . 0.000 PMY NC N . 0.000 PMY ND N . 0.000 PMY C4 C . 0.000 PMY O4 O . 0.000 PMY C5 C . 0.000 PMY C6 C . 0.000 PMY C7 C . 0.000 PMY NE N . 0.000 PMY C8 C . 0.000 PMY NG N . 0.000 PMY C10 C . 0.000 PMY C9 C . 0.000 PMY NF N . 0.000 PMY CA C . 0.000 PMY C12 C . 0.000 PMY O12 O . 0.000 PMY NH N . 0.000 PMY C13 C . 0.000 PMY C14 C . 0.000 PMY OH1 O . 0.000 PMY C27 C . 0.000 PMY NJ N . 0.000 PMY C28 C . 0.000 PMY C29 C . 0.000 PMY NI N . 0.000 PMY C30 C . 0.000 PMY O30 O . 0.000 PMY NK N . 0.000 PMY C31 C . 0.000 PMY CB C . 0.000 PMY C33 C . 0.000 PMY OH2 O . 0.000 PMY C34 C . 0.000 PMY CC C . 0.000 PMY C36 C . 0.000 PMY O36 O . 0.000 PMY NL N . 0.000 PMY C37 C . 0.000 PMY C38 C . 0.000 PMY OH3 O . 0.000 PMY CD C . 0.000 PMY C40 C . 0.000 PMY O40 O . 0.000 PMY NM N . 0.000 PMY C41 C . 0.000 PMY C42 C . 0.000 PMY C43 C . 0.000 PMY S43 S . 0.000 PMY C44 C . 0.000 PMY NN N . 0.000 PMY C45 C . 0.000 PMY C46 C . 0.000 PMY S46 S . 0.000 PMY C47 C . 0.000 PMY NO N . 0.000 PMY C48 C . 0.000 PMY C49 C . 0.000 PMY O49 O . 0.000 PMY NP N . 0.000 PMY C51 C . 0.000 PMY C52 C . 0.000 PMY C53 C . 0.000 PMY NQ N . 0.000 PMY CE C . 0.000 PMY C54 C . 0.000 PMY C56 C . 0.000 PMY C57 C . 0.000 PMY C58 C . 0.000 PMY C59 C . 0.000 PMY C60 C . 0.000 PMY C61 C . 0.000 PMY HA1 H . 0.000 PMY HA2 H . 0.000 PMY H2 H . 0.000 PMY HB1 H . 0.000 PMY HB2 H . 0.000 PMY H3E H . 0.000 PMY H3X H . 0.000 PMY HNC H . 0.000 PMY HD1 H . 0.000 PMY HD2 H . 0.000 PMY H5E H . 0.000 PMY H5X H . 0.000 PMY H6 H . 0.000 PMY HF1 H . 0.000 PMY HF2 H . 0.000 PMY HAA H . 0.000 PMY HAB H . 0.000 PMY HAC H . 0.000 PMY HNH H . 0.000 PMY H13 H . 0.000 PMY H14 H . 0.000 PMY HO1 H . 0.000 PMY H28 H . 0.000 PMY H29 H . 0.000 PMY HNI H . 0.000 PMY HNK H . 0.000 PMY H31 H . 0.000 PMY HBA H . 0.000 PMY HBB H . 0.000 PMY HBC H . 0.000 PMY H33 H . 0.000 PMY HO2 H . 0.000 PMY H34 H . 0.000 PMY HCA H . 0.000 PMY HCB H . 0.000 PMY HCC H . 0.000 PMY HNL H . 0.000 PMY H37 H . 0.000 PMY H38 H . 0.000 PMY HO3 H . 0.000 PMY HDA H . 0.000 PMY HDB H . 0.000 PMY HDC H . 0.000 PMY HNM H . 0.000 PMY H1E H . 0.000 PMY H1X H . 0.000 PMY H2E H . 0.000 PMY H2X H . 0.000 PMY H44 H . 0.000 PMY H47 H . 0.000 PMY HNP H . 0.000 PMY H6E H . 0.000 PMY H6X H . 0.000 PMY H7E H . 0.000 PMY H7X H . 0.000 PMY H8E H . 0.000 PMY H8X H . 0.000 PMY HNQ H . 0.000 PMY HEA H . 0.000 PMY HEB H . 0.000 PMY HEC H . 0.000 PMY H54 H . 0.000 PMY H57 H . 0.000 PMY H58 H . 0.000 PMY H59 H . 0.000 PMY H60 H . 0.000 PMY H61 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PMY NA HA1 single PMY NA HA2 single PMY NA C1 single PMY C1 O1 double PMY C1 C2 single PMY C2 H2 single PMY C2 NB single PMY C2 C3 single PMY NB HB1 single PMY NB HB2 single PMY C3 H3E single PMY C3 H3X single PMY C3 NC single PMY NC HNC single PMY NC C6 single PMY ND HD1 single PMY ND HD2 single PMY ND C4 single PMY C4 O4 double PMY C4 C5 single PMY C5 H5E single PMY C5 H5X single PMY C5 C6 single PMY C6 H6 single PMY C6 C7 single PMY C7 NE double PMY C7 NG single PMY NE C8 single PMY C8 C9 double PMY C8 NF single PMY NG C10 double PMY C10 C9 single PMY C10 C12 single PMY C9 CA single PMY NF HF1 single PMY NF HF2 single PMY CA HAA single PMY CA HAB single PMY CA HAC single PMY C12 O12 double PMY C12 NH single PMY NH C13 single PMY NH HNH single PMY C13 H13 single PMY C13 C14 single PMY C13 C30 single PMY C14 H14 single PMY C14 OH1 single PMY C14 C27 single PMY OH1 HO1 single PMY C27 NJ single PMY C27 C28 double PMY NJ C29 double PMY C28 H28 single PMY C28 NI single PMY C29 H29 single PMY C29 NI single PMY NI HNI single PMY C30 O30 double PMY C30 NK single PMY NK HNK single PMY NK C31 single PMY C31 H31 single PMY C31 CB single PMY C31 C33 single PMY CB HBA single PMY CB HBB single PMY CB HBC single PMY C33 H33 single PMY C33 OH2 single PMY C33 C34 single PMY OH2 HO2 single PMY C34 H34 single PMY C34 CC single PMY C34 C36 single PMY CC HCA single PMY CC HCB single PMY CC HCC single PMY C36 O36 double PMY C36 NL single PMY NL HNL single PMY NL C37 single PMY C37 H37 single PMY C37 C38 single PMY C37 C40 single PMY C38 H38 single PMY C38 OH3 single PMY C38 CD single PMY OH3 HO3 single PMY CD HDA single PMY CD HDB single PMY CD HDC single PMY C40 O40 double PMY C40 NM single PMY NM HNM single PMY NM C41 single PMY C41 H1E single PMY C41 H1X single PMY C41 C42 single PMY C42 H2E single PMY C42 H2X single PMY C42 C43 single PMY C43 S43 single PMY C43 NN double PMY S43 C44 single PMY C44 H44 single PMY C44 C45 double PMY NN C45 single PMY C45 C46 single PMY C46 S46 single PMY C46 NO double PMY S46 C47 single PMY C47 H47 single PMY C47 C48 double PMY NO C48 single PMY C48 C49 single PMY C49 O49 double PMY C49 NP single PMY NP HNP single PMY NP C51 single PMY C51 H6E single PMY C51 H6X single PMY C51 C52 single PMY C52 H7E single PMY C52 H7X single PMY C52 C53 single PMY C53 H8E single PMY C53 H8X single PMY C53 NQ single PMY NQ HNQ single PMY NQ C54 single PMY CE HEA single PMY CE HEB single PMY CE HEC single PMY CE C54 single PMY C54 H54 single PMY C54 C56 single PMY C56 C57 double PMY C56 C61 single PMY C57 H57 single PMY C57 C58 single PMY C58 H58 single PMY C58 C59 double PMY C59 H59 single PMY C59 C60 single PMY C60 H60 single PMY C60 C61 double PMY C61 H61 single # data_comp_PNA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNA C1 C . 0.000 PNA C2 C . 0.000 PNA C3 C . 0.000 PNA C4 C . 0.000 PNA C5 C . 0.000 PNA C6 C . 0.000 PNA C7 C . 0.000 PNA C8 C . 0.000 PNA C9 C . 0.000 PNA C10 C . 0.000 PNA C11 C . 0.000 PNA C12 C . 0.000 PNA N1 N . 0.000 PNA O1 O . 0.000 PNA O2 O . 0.000 PNA O3 O . 0.000 PNA O4 O . 0.000 PNA O5 O . 0.000 PNA O6 O . 0.000 PNA O7 O . 0.000 PNA O8 O . 0.000 PNA H1 H . 0.000 PNA H2 H . 0.000 PNA H3 H . 0.000 PNA H4 H . 0.000 PNA H5 H . 0.000 PNA H61 H . 0.000 PNA H62 H . 0.000 PNA H8 H . 0.000 PNA H9 H . 0.000 PNA H11 H . 0.000 PNA H12 H . 0.000 PNA HO2 H . 0.000 PNA HO3 H . 0.000 PNA HO4 H . 0.000 PNA HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNA C1 C2 single PNA C1 O1 single PNA C1 O5 single PNA C1 H1 single PNA C2 C3 single PNA C2 O2 single PNA C2 H2 single PNA C3 C4 single PNA C3 O3 single PNA C3 H3 single PNA C4 C5 single PNA C4 O4 single PNA C4 H4 single PNA C5 C6 single PNA C5 O5 single PNA C5 H5 single PNA C6 O6 single PNA C6 H61 single PNA C6 H62 single PNA C7 O1 single PNA C7 C8 double PNA C7 C12 single PNA C8 C9 single PNA C8 H8 single PNA C9 C10 double PNA C9 H9 single PNA C10 C11 single PNA C10 N1 single PNA C11 C12 double PNA C11 H11 single PNA C12 H12 single PNA N1 O7 double PNA N1 O8 double PNA O2 HO2 single PNA O3 HO3 single PNA O4 HO4 single PNA O6 HO6 single # data_comp_PNB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNB N1 N . 0.000 PNB O4 O . 0.000 PNB O5 O . 0.000 PNB C1 C . 0.000 PNB C2 C . 0.000 PNB C3 C . 0.000 PNB C4 C . 0.000 PNB C5 C . 0.000 PNB C6 C . 0.000 PNB C7 C . 0.000 PNB O1 O . 0.000 PNB P1 P . 0.000 PNB O2 O . 0.000 PNB O3 O . 0.000 PNB C8 C . 0.000 PNB C9 C . 0.000 PNB C10 C . 0.000 PNB C11 C . 0.000 PNB O6 O . 0.000 PNB N2 N . 0.000 PNB C12 C . 0.000 PNB C13 C . 0.000 PNB O7 O . 0.000 PNB O8 O . 0.000 PNB H2 H . 0.000 PNB H3 H . 0.000 PNB H5 H . 0.000 PNB H6 H . 0.000 PNB H71 H . 0.000 PNB H72 H . 0.000 PNB HO3 H . 0.000 PNB H81 H . 0.000 PNB H82 H . 0.000 PNB H91 H . 0.000 PNB H92 H . 0.000 PNB H101 H . 0.000 PNB H102 H . 0.000 PNB HN2 H . 0.000 PNB H121 H . 0.000 PNB H122 H . 0.000 PNB HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNB N1 C4 single PNB N1 O4 double PNB N1 O5 double PNB C1 C2 double PNB C1 C6 single PNB C1 C7 single PNB C2 C3 single PNB C2 H2 single PNB C3 C4 double PNB C3 H3 single PNB C4 C5 single PNB C5 C6 double PNB C5 H5 single PNB C6 H6 single PNB C7 O1 single PNB C7 H71 single PNB C7 H72 single PNB O1 P1 single PNB P1 O2 double PNB P1 O3 single PNB P1 C8 single PNB O3 HO3 single PNB C8 C9 single PNB C8 H81 single PNB C8 H82 single PNB C9 C10 single PNB C9 H91 single PNB C9 H92 single PNB C10 C11 single PNB C10 H101 single PNB C10 H102 single PNB C11 N2 single PNB C11 O6 double PNB N2 C12 single PNB N2 HN2 single PNB C12 C13 single PNB C12 H121 single PNB C12 H122 single PNB C13 O7 double PNB C13 O8 single PNB O8 HO8 single # data_comp_PNC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNC C1 C . 0.000 PNC C2 C . 0.000 PNC C3 C . 0.000 PNC C4 C . 0.000 PNC C5 C . 0.000 PNC C6 C . 0.000 PNC C7 C . 0.000 PNC C8 C . 0.000 PNC C9 C . 0.000 PNC C10 C . 0.000 PNC C11 C . 0.000 PNC C12 C . 0.000 PNC C13 C . 0.000 PNC C14 C . 0.000 PNC N1 N . 0.000 PNC N2 N . 0.000 PNC N3 N . 0.000 PNC O2 O . 0.000 PNC O4 O . 0.000 PNC O5 O . 0.000 PNC O6 O . 0.000 PNC O7 O . 0.000 PNC O8 O . 0.000 PNC H2 H . 0.000 PNC H3 H . 0.000 PNC H5 H . 0.000 PNC H6 H . 0.000 PNC H71 H . 0.000 PNC H72 H . 0.000 PNC H81 H . 0.000 PNC H82 H . 0.000 PNC H91 H . 0.000 PNC H92 H . 0.000 PNC H101 H . 0.000 PNC H102 H . 0.000 PNC H121 H . 0.000 PNC H122 H . 0.000 PNC HN2 H . 0.000 PNC HN3 H . 0.000 PNC HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNC C1 C2 double PNC C1 C6 single PNC C1 C7 single PNC C2 C3 single PNC C2 H2 single PNC C3 C4 double PNC C3 H3 single PNC C4 C5 single PNC C4 N1 single PNC C5 C6 double PNC C5 H5 single PNC C6 H6 single PNC C7 N3 single PNC C7 H71 single PNC C7 H72 single PNC C8 C14 single PNC C8 C9 single PNC C8 H81 single PNC C8 H82 single PNC C9 C10 single PNC C9 H91 single PNC C9 H92 single PNC C10 C11 single PNC C10 H101 single PNC C10 H102 single PNC C11 N2 single PNC C11 O6 double PNC C12 C13 single PNC C12 N2 single PNC C12 H121 single PNC C12 H122 single PNC C13 O7 double PNC C13 O8 single PNC C14 N3 single PNC C14 O2 double PNC N1 O4 double PNC N1 O5 double PNC N2 HN2 single PNC N3 HN3 single PNC O8 HO8 single # data_comp_PNG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNG C1 C . 0.000 PNG C2 C . 0.000 PNG C3 C . 0.000 PNG C4 C . 0.000 PNG C5 C . 0.000 PNG C6 C . 0.000 PNG C7 C . 0.000 PNG C8 C . 0.000 PNG C9 C . 0.000 PNG C10 C . 0.000 PNG C11 C . 0.000 PNG C12 C . 0.000 PNG N1 N . 0.000 PNG O1 O . 0.000 PNG O2 O . 0.000 PNG O3 O . 0.000 PNG O4 O . 0.000 PNG O5 O . 0.000 PNG O6 O . 0.000 PNG O7 O . 0.000 PNG O8 O . 0.000 PNG H1 H . 0.000 PNG H2 H . 0.000 PNG H3 H . 0.000 PNG H4 H . 0.000 PNG H5 H . 0.000 PNG H61 H . 0.000 PNG H62 H . 0.000 PNG H8 H . 0.000 PNG H9 H . 0.000 PNG H11 H . 0.000 PNG H12 H . 0.000 PNG HO2 H . 0.000 PNG HO3 H . 0.000 PNG HO4 H . 0.000 PNG HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNG C1 C2 single PNG C1 O1 single PNG C1 O5 single PNG C1 H1 single PNG C2 C3 single PNG C2 O2 single PNG C2 H2 single PNG C3 C4 single PNG C3 O3 single PNG C3 H3 single PNG C4 C5 single PNG C4 O4 single PNG C4 H4 single PNG C5 C6 single PNG C5 O5 single PNG C5 H5 single PNG C6 O6 single PNG C6 H61 single PNG C6 H62 single PNG C7 O1 single PNG C7 C8 double PNG C7 C12 single PNG C8 C9 single PNG C8 H8 single PNG C9 C10 double PNG C9 H9 single PNG C10 C11 single PNG C10 N1 single PNG C11 C12 double PNG C11 H11 single PNG C12 H12 single PNG N1 O7 double PNG N1 O8 double PNG O2 HO2 single PNG O3 HO3 single PNG O4 HO4 single PNG O6 HO6 single # data_comp_PNL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNL C1 C . 0.000 PNL O1 O . 0.000 PNL C2 C . 0.000 PNL C3 C . 0.000 PNL H1 H . 0.000 PNL H21 H . 0.000 PNL H22 H . 0.000 PNL H31 H . 0.000 PNL H32 H . 0.000 PNL H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNL C1 C2 single PNL C1 O1 double PNL C1 H1 single PNL C2 C3 single PNL C2 H21 single PNL C2 H22 single PNL C3 H31 single PNL C3 H32 single PNL C3 H33 single # data_comp_PNO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNO N1 N . 0.000 PNO P1 P . 0.000 PNO O1 O . 0.000 PNO O2 O . 0.000 PNO C1 C . 0.000 PNO HN1 H . 0.000 PNO HN2 H . 0.000 PNO HO1 H . 0.000 PNO H1 H . 0.000 PNO H2 H . 0.000 PNO H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNO N1 P1 single PNO N1 HN1 single PNO N1 HN2 single PNO P1 O1 single PNO P1 O2 double PNO P1 C1 single PNO O1 HO1 single PNO C1 H1 single PNO C1 H2 single PNO C1 H3 single # data_comp_PNP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNP C1 C . 0.000 PNP C2 C . 0.000 PNP C3 C . 0.000 PNP C4 C . 0.000 PNP C5 C . 0.000 PNP C6 C . 0.000 PNP CM C . 0.000 PNP N N . 0.000 PNP O1N O . 0.000 PNP O2N O . 0.000 PNP P P . 0.000 PNP O1P O . 0.000 PNP O2P O . 0.000 PNP O3P O . 0.000 PNP H2 H . 0.000 PNP H3 H . 0.000 PNP H5 H . 0.000 PNP H6 H . 0.000 PNP HM1 H . 0.000 PNP HM2 H . 0.000 PNP HM3 H . 0.000 PNP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNP C1 C2 double PNP C1 C6 single PNP C1 O1P single PNP C2 C3 single PNP C2 H2 single PNP C3 C4 double PNP C3 H3 single PNP C4 C5 single PNP C4 N single PNP C5 C6 double PNP C5 H5 single PNP C6 H6 single PNP CM P single PNP CM HM1 single PNP CM HM2 single PNP CM HM3 single PNP N O1N double PNP N O2N double PNP P O1P single PNP P O2P double PNP P O3P single PNP O3P HOP3 single # data_comp_PNQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNQ BE BE . 0.000 PNQ F1 F . 0.000 PNQ F2 F . 0.000 PNQ F3 F . 0.000 PNQ PB P . 0.000 PNQ OB1 O . 0.000 PNQ OB2 O . 0.000 PNQ OB3 O . 0.000 PNQ OA3 O . 0.000 PNQ PA P . 0.000 PNQ OA1 O . 0.000 PNQ OA2 O . 0.000 PNQ OE2 O . 0.000 PNQ NA3 N . 0.000 PNQ CA2 C . 0.000 PNQ CA1 C . 0.000 PNQ C1 C . 0.000 PNQ C6 C . 0.000 PNQ C5 C . 0.000 PNQ C4 C . 0.000 PNQ C3 C . 0.000 PNQ C2 C . 0.000 PNQ N4 N . 0.000 PNQ O4A O . 0.000 PNQ O4B O . 0.000 PNQ HOB2 H . 0.000 PNQ HOA2 H . 0.000 PNQ HA11 H . 0.000 PNQ HA12 H . 0.000 PNQ HA21 H . 0.000 PNQ HA22 H . 0.000 PNQ HNA1 H . 0.000 PNQ H6 H . 0.000 PNQ H5 H . 0.000 PNQ H2 H . 0.000 PNQ H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNQ BE F1 single PNQ BE F2 single PNQ BE F3 single PNQ BE OB3 single PNQ PB OB1 double PNQ PB OB2 single PNQ PB OB3 single PNQ PB OA3 single PNQ OB2 HOB2 single PNQ OA3 PA single PNQ PA OA1 single PNQ PA OA2 double PNQ PA OE2 single PNQ OA1 HOA2 single PNQ OE2 CA1 single PNQ NA3 CA2 single PNQ NA3 C1 single PNQ NA3 HNA1 single PNQ CA2 CA1 single PNQ CA2 HA21 single PNQ CA2 HA22 single PNQ CA1 HA11 single PNQ CA1 HA12 single PNQ C1 C6 double PNQ C1 C2 single PNQ C6 C5 single PNQ C6 H6 single PNQ C5 C4 double PNQ C5 H5 single PNQ C4 C3 single PNQ C4 N4 single PNQ C3 C2 double PNQ C3 H3 single PNQ C2 H2 single PNQ N4 O4A double PNQ N4 O4B double # data_comp_PNT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PNT C1 C . 0.000 PNT C2 C . 0.000 PNT C3 C . 0.000 PNT C4 C . 0.000 PNT C5 C . 0.000 PNT C6 C . 0.000 PNT C7 C . 0.000 PNT C8 C . 0.000 PNT C9 C . 0.000 PNT C10 C . 0.000 PNT 'C1'' C . 0.000 PNT 'C2'' C . 0.000 PNT 'C3'' C . 0.000 PNT 'C4'' C . 0.000 PNT 'C5'' C . 0.000 PNT 'C6'' C . 0.000 PNT 'C7'' C . 0.000 PNT 'C8'' C . 0.000 PNT 'C9'' C . 0.000 PNT O1 O . 0.000 PNT 'O1'' O . 0.000 PNT N1 N . 0.000 PNT N2 N . 0.000 PNT 'N1'' N . 0.000 PNT 'N2'' N . 0.000 PNT H2 H . 0.000 PNT H3 H . 0.000 PNT H5 H . 0.000 PNT H6 H . 0.000 PNT H71 H . 0.000 PNT H72 H . 0.000 PNT H81 H . 0.000 PNT H82 H . 0.000 PNT H101 H . 0.000 PNT H102 H . 0.000 PNT 'H2'' H . 0.000 PNT 'H3'' H . 0.000 PNT 'H5'' H . 0.000 PNT 'H6'' H . 0.000 PNT 'H7'1' H . 0.000 PNT 'H7'2' H . 0.000 PNT 'H8'1' H . 0.000 PNT 'H8'2' H . 0.000 PNT HN1 H . 0.000 PNT HN2 H . 0.000 PNT HN3 H . 0.000 PNT 'HN'1' H . 0.000 PNT 'HN'2' H . 0.000 PNT 'HN'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PNT C1 C2 double PNT C1 C6 single PNT C1 O1 single PNT C2 C3 single PNT C2 H2 single PNT C3 C4 double PNT C3 H3 single PNT C4 C5 single PNT C4 C9 single PNT C5 C6 double PNT C5 H5 single PNT C6 H6 single PNT C7 C8 single PNT C7 O1 single PNT C7 H71 single PNT C7 H72 single PNT C8 C10 single PNT C8 H81 single PNT C8 H82 single PNT C9 N1 double PNT C9 N2 single PNT C10 'C8'' single PNT C10 H101 single PNT C10 H102 single PNT 'C1'' 'O1'' single PNT 'C1'' 'C2'' double PNT 'C1'' 'C6'' single PNT 'C2'' 'C3'' single PNT 'C2'' 'H2'' single PNT 'C3'' 'C4'' double PNT 'C3'' 'H3'' single PNT 'C4'' 'C5'' single PNT 'C4'' 'C9'' single PNT 'C5'' 'C6'' double PNT 'C5'' 'H5'' single PNT 'C6'' 'H6'' single PNT 'C7'' 'C8'' single PNT 'C7'' 'O1'' single PNT 'C7'' 'H7'1' single PNT 'C7'' 'H7'2' single PNT 'C8'' 'H8'1' single PNT 'C8'' 'H8'2' single PNT 'C9'' 'N1'' double PNT 'C9'' 'N2'' single PNT N1 HN1 single PNT N2 HN2 single PNT N2 HN3 single PNT 'N1'' 'HN'1' single PNT 'N2'' 'HN'2' single PNT 'N2'' 'HN'3' single # data_comp_POB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge POB C1 C . 0.000 POB O1 O . 0.000 POB O2 O . 0.000 POB C2 C . 0.000 POB C3 C . 0.000 POB C4 C . 0.000 POB O2P O . 0.000 POB P1 P . 0.000 POB O1P O . 0.000 POB O3P O . 0.000 POB P2 P . 0.000 POB O4P O . 0.000 POB O5P O . 0.000 POB O6P O . 0.000 POB 'C1'' C . 0.000 POB 'N1'' N . 0.000 POB 'C2'' C . 0.000 POB HO2 H . 0.000 POB H2 H . 0.000 POB H31 H . 0.000 POB H32 H . 0.000 POB H41 H . 0.000 POB H42 H . 0.000 POB H43 H . 0.000 POB HOP5 H . 0.000 POB HOP6 H . 0.000 POB 'H1'' H . 0.000 POB HN11 H . 0.000 POB HN12 H . 0.000 POB 'H2'1' H . 0.000 POB 'H2'2' H . 0.000 POB 'H2'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type POB C1 C2 single POB C1 O1 double POB C1 O2 single POB O2 HO2 single POB C2 C3 single POB C2 O2P single POB C2 H2 single POB C3 C4 single POB C3 H31 single POB C3 H32 single POB C4 H41 single POB C4 H42 single POB C4 H43 single POB O2P P1 single POB P1 O1P double POB P1 O3P single POB P1 'C1'' single POB O3P P2 single POB P2 O4P double POB P2 O5P single POB P2 O6P single POB O5P HOP5 single POB O6P HOP6 single POB 'C1'' 'N1'' single POB 'C1'' 'C2'' single POB 'C1'' 'H1'' single POB 'N1'' HN11 single POB 'N1'' HN12 single POB 'C2'' 'H2'1' single POB 'C2'' 'H2'2' single POB 'C2'' 'H2'3' single # data_comp_POC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge POC P1 P . 0.000 POC O3 O . 0.000 POC O4 O . 0.000 POC O5 O . 0.000 POC O6 O . 0.000 POC C4 C . 0.000 POC C5 C . 0.000 POC N1 N . 1.000 POC C6 C . 0.000 POC C7 C . 0.000 POC C8 C . 0.000 POC HO3 H . 0.000 POC HO5 H . 0.000 POC H41 H . 0.000 POC H42 H . 0.000 POC H51 H . 0.000 POC H52 H . 0.000 POC H61 H . 0.000 POC H62 H . 0.000 POC H63 H . 0.000 POC H71 H . 0.000 POC H72 H . 0.000 POC H73 H . 0.000 POC H81 H . 0.000 POC H82 H . 0.000 POC H83 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type POC P1 O3 single POC P1 O4 double POC P1 O5 single POC P1 O6 single POC O3 HO3 single POC O5 HO5 single POC O6 C4 single POC C4 C5 single POC C4 H41 single POC C4 H42 single POC C5 N1 single POC C5 H51 single POC C5 H52 single POC N1 C6 single POC N1 C7 single POC N1 C8 single POC C6 H61 single POC C6 H62 single POC C6 H63 single POC C7 H71 single POC C7 H72 single POC C7 H73 single POC C8 H81 single POC C8 H82 single POC C8 H83 single # data_comp_POL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge POL O O . 0.000 POL C1 C . 0.000 POL C2 C . 0.000 POL C3 C . 0.000 POL HO H . 0.000 POL H11 H . 0.000 POL H12 H . 0.000 POL H21 H . 0.000 POL H22 H . 0.000 POL H31 H . 0.000 POL H32 H . 0.000 POL H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type POL O C1 single POL O HO single POL C1 C2 single POL C1 H11 single POL C1 H12 single POL C2 C3 single POL C2 H21 single POL C2 H22 single POL C3 H31 single POL C3 H32 single POL C3 H33 single # data_comp_POM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge POM N N . 0.000 POM CA C . 0.000 POM C C . 0.000 POM O O . 0.000 POM OXT O . 0.000 POM CB C . 0.000 POM CG C . 0.000 POM CD C . 0.000 POM OG O . 0.000 POM CD1 C . 0.000 POM HN H . 0.000 POM HA H . 0.000 POM HB1 H . 0.000 POM HB2 H . 0.000 POM HD H . 0.000 POM HD11 H . 0.000 POM HD12 H . 0.000 POM HD13 H . 0.000 POM HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type POM N CA single POM N CD single POM N HN single POM CA C single POM CA CB single POM CA HA single POM C O double POM C OXT single POM OXT HXT single POM CB CG single POM CB HB1 single POM CB HB2 single POM CG CD single POM CG OG double POM CD CD1 single POM CD HD single POM CD1 HD11 single POM CD1 HD12 single POM CD1 HD13 single # data_comp_POR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge POR FE FE . 3.000 POR CHA C . 0.000 POR CHB C . 0.000 POR CHC C . 0.000 POR CHD C . 0.000 POR N_A N . 0.000 POR C1A C . 0.000 POR C2A C . 0.000 POR C3A C . 0.000 POR C4A C . 0.000 POR N_B N . 0.000 POR C1B C . 0.000 POR C2B C . 0.000 POR C3B C . 0.000 POR C4B C . 0.000 POR N_C N . 0.000 POR C1C C . 0.000 POR C2C C . 0.000 POR C3C C . 0.000 POR C4C C . 0.000 POR N_D N . 0.000 POR C1D C . 0.000 POR C2D C . 0.000 POR C3D C . 0.000 POR C4D C . 0.000 POR HHA H . 0.000 POR HHB H . 0.000 POR HHC H . 0.000 POR HHD H . 0.000 POR H2A H . 0.000 POR H3A H . 0.000 POR H2B H . 0.000 POR H3B H . 0.000 POR H2C H . 0.000 POR H3C H . 0.000 POR H2D H . 0.000 POR H3D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type POR FE N_A single POR FE N_B single POR FE N_C single POR FE N_D single POR CHA C1A double POR CHA C4D single POR CHA HHA single POR CHB C4A single POR CHB C1B double POR CHB HHB single POR CHC C4B double POR CHC C1C single POR CHC HHC single POR CHD C4C double POR CHD C1D single POR CHD HHD single POR N_A C1A single POR N_A C4A double POR C1A C2A single POR C2A C3A double POR C2A H2A single POR C3A C4A single POR C3A H3A single POR N_B C1B single POR N_B C4B single POR C1B C2B single POR C2B C3B double POR C2B H2B single POR C3B C4B single POR C3B H3B single POR N_C C1C double POR N_C C4C single POR C1C C2C single POR C2C C3C double POR C2C H2C single POR C3C C4C single POR C3C H3C single POR N_D C1D single POR N_D C4D single POR C1D C2D double POR C2D C3D single POR C2D H2D single POR C3D C4D double POR C3D H3D single # data_comp_POS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge POS C1 C . 0.000 POS C2 C . 0.000 POS C3 C . 0.000 POS C4 C . 0.000 POS C5 C . 0.000 POS C6 C . 0.000 POS O7 O . 0.000 POS C8 C . 0.000 POS C9 C . 0.000 POS C10 C . 0.000 POS C11 C . 0.000 POS C12 C . 0.000 POS C13 C . 0.000 POS S14 S . 0.000 POS O15 O . 0.000 POS O16 O . 0.000 POS N17 N . 0.000 POS C18 C . 0.000 POS C19 C . 0.000 POS O20 O . 0.000 POS C21 C . 0.000 POS N22 N . 0.000 POS C23 C . 0.000 POS O24 O . 0.000 POS C25 C . 0.000 POS C26 C . 0.000 POS C27 C . 0.000 POS C28 C . 0.000 POS C29 C . 0.000 POS N30 N . 0.000 POS C31 C . 0.000 POS O32 O . 0.000 POS C33 C . 0.000 POS C34 C . 0.000 POS C35 C . 0.000 POS N36 N . 0.000 POS C37 C . 0.000 POS C38 C . 0.000 POS H2 H . 0.000 POS H3 H . 0.000 POS H4 H . 0.000 POS H5 H . 0.000 POS H6 H . 0.000 POS H9 H . 0.000 POS H10 H . 0.000 POS H12 H . 0.000 POS H13 H . 0.000 POS HN7 H . 0.000 POS H181 H . 0.000 POS H182 H . 0.000 POS H19 H . 0.000 POS H20 H . 0.000 POS H211 H . 0.000 POS H212 H . 0.000 POS HN2 H . 0.000 POS H25 H . 0.000 POS H261 H . 0.000 POS H262 H . 0.000 POS H27 H . 0.000 POS H281 H . 0.000 POS H282 H . 0.000 POS H283 H . 0.000 POS H291 H . 0.000 POS H292 H . 0.000 POS H293 H . 0.000 POS HN3 H . 0.000 POS H34 H . 0.000 POS H35 H . 0.000 POS H37 H . 0.000 POS H38 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type POS C1 C2 double POS C1 C6 single POS C1 O7 single POS C2 C3 single POS C2 H2 single POS C3 C4 double POS C3 H3 single POS C4 C5 single POS C4 H4 single POS C5 C6 double POS C5 H5 single POS C6 H6 single POS O7 C8 single POS C8 C9 double POS C8 C13 single POS C9 C10 single POS C9 H9 single POS C10 C11 double POS C10 H10 single POS C11 C12 single POS C11 S14 single POS C12 C13 double POS C12 H12 single POS C13 H13 single POS S14 O15 double POS S14 O16 double POS S14 N17 single POS N17 C18 single POS N17 HN7 single POS C18 C19 single POS C18 H181 single POS C18 H182 single POS C19 O20 single POS C19 C21 single POS C19 H19 single POS O20 H20 single POS C21 N22 single POS C21 H211 single POS C21 H212 single POS N22 C23 single POS N22 HN2 single POS C23 O24 double POS C23 C25 single POS C25 C26 single POS C25 N30 single POS C25 H25 single POS C26 C27 single POS C26 H261 single POS C26 H262 single POS C27 C28 single POS C27 C29 single POS C27 H27 single POS C28 H281 single POS C28 H282 single POS C28 H283 single POS C29 H291 single POS C29 H292 single POS C29 H293 single POS N30 C31 single POS N30 HN3 single POS C31 O32 double POS C31 C33 single POS C33 C34 double POS C33 C37 single POS C34 C35 single POS C34 H34 single POS C35 N36 double POS C35 H35 single POS N36 C38 single POS C37 C38 double POS C37 H37 single POS C38 H38 single # data_comp_PP1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PP1 N1 N . 0.000 PP1 C2 C . 0.000 PP1 N3 N . 0.000 PP1 C4 C . 0.000 PP1 C5 C . 0.000 PP1 C6 C . 0.000 PP1 N7 N . 0.000 PP1 N8 N . 0.000 PP1 C9 C . 0.000 PP1 N10 N . 0.000 PP1 C11 C . 0.000 PP1 C12 C . 0.000 PP1 C13 C . 0.000 PP1 C14 C . 0.000 PP1 C15 C . 0.000 PP1 C16 C . 0.000 PP1 C24 C . 0.000 PP1 C28 C . 0.000 PP1 C29 C . 0.000 PP1 C33 C . 0.000 PP1 C37 C . 0.000 PP1 HC2 H . 0.000 PP1 H101 H . 0.000 PP1 H102 H . 0.000 PP1 HC12 H . 0.000 PP1 HC13 H . 0.000 PP1 HC15 H . 0.000 PP1 HC16 H . 0.000 PP1 H241 H . 0.000 PP1 H242 H . 0.000 PP1 H243 H . 0.000 PP1 H331 H . 0.000 PP1 H332 H . 0.000 PP1 H333 H . 0.000 PP1 H371 H . 0.000 PP1 H372 H . 0.000 PP1 H373 H . 0.000 PP1 H291 H . 0.000 PP1 H292 H . 0.000 PP1 H293 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PP1 N1 C4 single PP1 N1 N8 single PP1 N1 C28 single PP1 C2 N3 double PP1 C2 N7 single PP1 C2 HC2 single PP1 N3 C4 single PP1 C4 C5 double PP1 C5 C6 single PP1 C5 C9 single PP1 C6 N7 double PP1 C6 N10 single PP1 N8 C9 double PP1 C9 C11 single PP1 N10 H101 single PP1 N10 H102 single PP1 C11 C12 double PP1 C11 C16 single PP1 C12 C13 single PP1 C12 HC12 single PP1 C13 C14 double PP1 C13 HC13 single PP1 C14 C15 single PP1 C14 C24 single PP1 C15 C16 double PP1 C15 HC15 single PP1 C16 HC16 single PP1 C24 H241 single PP1 C24 H242 single PP1 C24 H243 single PP1 C28 C29 single PP1 C28 C33 single PP1 C28 C37 single PP1 C29 H291 single PP1 C29 H292 single PP1 C29 H293 single PP1 C33 H331 single PP1 C33 H332 single PP1 C33 H333 single PP1 C37 H371 single PP1 C37 H372 single PP1 C37 H373 single # data_comp_PP4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PP4 OI O . 0.000 PP4 C1 C . 0.000 PP4 C2 C . 0.000 PP4 C3 C . 0.000 PP4 C4 C . 0.000 PP4 C5 C . 0.000 PP4 C6 C . 0.000 PP4 C7 C . 0.000 PP4 C8 C . 0.000 PP4 C9 C . 0.000 PP4 C10 C . 0.000 PP4 C12 C . 0.000 PP4 C13 C . 0.000 PP4 C14 C . 0.000 PP4 NV N . 0.000 PP4 CAV C . 0.000 PP4 CV C . 0.000 PP4 OV O . 0.000 PP4 CBV C . 0.000 PP4 CV1 C . 0.000 PP4 CV2 C . 0.000 PP4 NL N . 0.000 PP4 P P . 0.000 PP4 O O . 0.000 PP4 OH O . -1.000 PP4 CA C . 0.000 PP4 CB C . 0.000 PP4 CG C . 0.000 PP4 CD1 C . 0.000 PP4 CD2 C . 0.000 PP4 CE1 C . 0.000 PP4 CE2 C . 0.000 PP4 CZ C . 0.000 PP4 C C . 0.000 PP4 CS C . 0.000 PP4 OP O . 0.000 PP4 OS O . 0.000 PP4 OE O . 0.000 PP4 H1 H . 0.000 PP4 H2 H . 0.000 PP4 H3 H . 0.000 PP4 H4 H . 0.000 PP4 H7 H . 0.000 PP4 H9 H . 0.000 PP4 H10 H . 0.000 PP4 H12 H . 0.000 PP4 H131 H . 0.000 PP4 H132 H . 0.000 PP4 H14 H . 0.000 PP4 HNV H . 0.000 PP4 HAV H . 0.000 PP4 HBV H . 0.000 PP4 HV11 H . 0.000 PP4 HV12 H . 0.000 PP4 HV13 H . 0.000 PP4 HV21 H . 0.000 PP4 HV22 H . 0.000 PP4 HV23 H . 0.000 PP4 HNL H . 0.000 PP4 HA H . 0.000 PP4 HB1 H . 0.000 PP4 HB2 H . 0.000 PP4 HD1 H . 0.000 PP4 HD2 H . 0.000 PP4 HE1 H . 0.000 PP4 HE2 H . 0.000 PP4 HZ H . 0.000 PP4 HS1 H . 0.000 PP4 HS2 H . 0.000 PP4 HS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PP4 OI C12 double PP4 C1 C2 double PP4 C1 C6 single PP4 C1 H1 single PP4 C2 C3 single PP4 C2 H2 single PP4 C3 C4 double PP4 C3 H3 single PP4 C4 C5 single PP4 C4 H4 single PP4 C5 C6 double PP4 C5 C10 single PP4 C6 C7 single PP4 C7 C8 double PP4 C7 H7 single PP4 C8 C9 single PP4 C8 C13 single PP4 C9 C10 double PP4 C9 H9 single PP4 C10 H10 single PP4 C12 NV single PP4 C12 H12 single PP4 C13 C14 single PP4 C13 H131 single PP4 C13 H132 single PP4 C14 NL single PP4 C14 P single PP4 C14 H14 single PP4 NV CAV single PP4 NV HNV single PP4 CAV CV single PP4 CAV CBV single PP4 CAV HAV single PP4 CV NL single PP4 CV OV double PP4 CBV CV1 single PP4 CBV CV2 single PP4 CBV HBV single PP4 CV1 HV11 single PP4 CV1 HV12 single PP4 CV1 HV13 single PP4 CV2 HV21 single PP4 CV2 HV22 single PP4 CV2 HV23 single PP4 NL HNL single PP4 P O double PP4 P OH single PP4 P OP single PP4 CA OP single PP4 CA CB single PP4 CA C single PP4 CA HA single PP4 CB CG single PP4 CB HB1 single PP4 CB HB2 single PP4 CG CD1 double PP4 CG CD2 single PP4 CD1 CE1 single PP4 CD1 HD1 single PP4 CD2 CE2 double PP4 CD2 HD2 single PP4 CE1 CZ double PP4 CE1 HE1 single PP4 CE2 CZ single PP4 CE2 HE2 single PP4 CZ HZ single PP4 C OE double PP4 C OS single PP4 CS OS single PP4 CS HS1 single PP4 CS HS2 single PP4 CS HS3 single # data_comp_PP5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PP5 OI O . 0.000 PP5 C1 C . 0.000 PP5 C2 C . 0.000 PP5 C3 C . 0.000 PP5 C4 C . 0.000 PP5 C5 C . 0.000 PP5 C6 C . 0.000 PP5 C7 C . 0.000 PP5 C8 C . 0.000 PP5 C9 C . 0.000 PP5 C10 C . 0.000 PP5 C11 C . 0.000 PP5 C12 C . 0.000 PP5 C14 C . 0.000 PP5 NV N . 0.000 PP5 CAV C . 0.000 PP5 CV C . 0.000 PP5 OV O . 0.000 PP5 CBV C . 0.000 PP5 CV1 C . 0.000 PP5 CV2 C . 0.000 PP5 NL N . 0.000 PP5 P P . 0.000 PP5 O O . 0.000 PP5 OH O . -1.000 PP5 CA C . 0.000 PP5 CB C . 0.000 PP5 CG C . 0.000 PP5 CD1 C . 0.000 PP5 CD2 C . 0.000 PP5 CE1 C . 0.000 PP5 CE2 C . 0.000 PP5 CZ C . 0.000 PP5 C C . 0.000 PP5 CS C . 0.000 PP5 OP O . 0.000 PP5 OS O . 0.000 PP5 OE O . 0.000 PP5 H2 H . 0.000 PP5 H3 H . 0.000 PP5 H4 H . 0.000 PP5 H7 H . 0.000 PP5 H8 H . 0.000 PP5 H9 H . 0.000 PP5 H10 H . 0.000 PP5 H111 H . 0.000 PP5 H112 H . 0.000 PP5 H141 H . 0.000 PP5 H142 H . 0.000 PP5 HNV H . 0.000 PP5 HAV H . 0.000 PP5 HBV H . 0.000 PP5 HV11 H . 0.000 PP5 HV12 H . 0.000 PP5 HV13 H . 0.000 PP5 HV21 H . 0.000 PP5 HV22 H . 0.000 PP5 HV23 H . 0.000 PP5 HNL H . 0.000 PP5 HA H . 0.000 PP5 HB1 H . 0.000 PP5 HB2 H . 0.000 PP5 HD1 H . 0.000 PP5 HD2 H . 0.000 PP5 HE1 H . 0.000 PP5 HE2 H . 0.000 PP5 HZ H . 0.000 PP5 HS1 H . 0.000 PP5 HS2 H . 0.000 PP5 HS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PP5 OI C12 double PP5 C1 C2 double PP5 C1 C6 single PP5 C1 C11 single PP5 C2 C3 single PP5 C2 H2 single PP5 C3 C4 double PP5 C3 H3 single PP5 C4 C5 single PP5 C4 H4 single PP5 C5 C6 double PP5 C5 C10 single PP5 C6 C7 single PP5 C7 C8 double PP5 C7 H7 single PP5 C8 C9 single PP5 C8 H8 single PP5 C9 C10 double PP5 C9 H9 single PP5 C10 H10 single PP5 C11 C12 single PP5 C11 H111 single PP5 C11 H112 single PP5 C12 NV single PP5 C14 NL single PP5 C14 P single PP5 C14 H141 single PP5 C14 H142 single PP5 NV CAV single PP5 NV HNV single PP5 CAV CV single PP5 CAV CBV single PP5 CAV HAV single PP5 CV NL single PP5 CV OV double PP5 CBV CV1 single PP5 CBV CV2 single PP5 CBV HBV single PP5 CV1 HV11 single PP5 CV1 HV12 single PP5 CV1 HV13 single PP5 CV2 HV21 single PP5 CV2 HV22 single PP5 CV2 HV23 single PP5 NL HNL single PP5 P O double PP5 P OH single PP5 P OP single PP5 CA OP single PP5 CA CB single PP5 CA C single PP5 CA HA single PP5 CB CG single PP5 CB HB1 single PP5 CB HB2 single PP5 CG CD1 double PP5 CG CD2 single PP5 CD1 CE1 single PP5 CD1 HD1 single PP5 CD2 CE2 double PP5 CD2 HD2 single PP5 CE1 CZ double PP5 CE1 HE1 single PP5 CE2 CZ single PP5 CE2 HE2 single PP5 CZ HZ single PP5 C OE double PP5 C OS single PP5 CS OS single PP5 CS HS1 single PP5 CS HS2 single PP5 CS HS3 single # data_comp_PP6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PP6 OI O . 0.000 PP6 C1 C . 0.000 PP6 C2 C . 0.000 PP6 C3 C . 0.000 PP6 C4 C . 0.000 PP6 C5 C . 0.000 PP6 C6 C . 0.000 PP6 C7 C . 0.000 PP6 C8 C . 0.000 PP6 C9 C . 0.000 PP6 C10 C . 0.000 PP6 C11 C . 0.000 PP6 C12 C . 0.000 PP6 C13 C . 0.000 PP6 C14 C . 0.000 PP6 NV N . 0.000 PP6 CAV C . 0.000 PP6 CV C . 0.000 PP6 OV O . 0.000 PP6 CBV C . 0.000 PP6 CV1 C . 0.000 PP6 CV2 C . 0.000 PP6 NL N . 0.000 PP6 P P . 0.000 PP6 O O . 0.000 PP6 OH O . -1.000 PP6 CA C . 0.000 PP6 CB C . 0.000 PP6 CG C . 0.000 PP6 CD1 C . 0.000 PP6 CD2 C . 0.000 PP6 CE1 C . 0.000 PP6 CE2 C . 0.000 PP6 CZ C . 0.000 PP6 C C . 0.000 PP6 CS C . 0.000 PP6 OP O . 0.000 PP6 OS O . 0.000 PP6 OE O . 0.000 PP6 H2 H . 0.000 PP6 H3 H . 0.000 PP6 H4 H . 0.000 PP6 H7 H . 0.000 PP6 H9 H . 0.000 PP6 H10 H . 0.000 PP6 H111 H . 0.000 PP6 H112 H . 0.000 PP6 H131 H . 0.000 PP6 H132 H . 0.000 PP6 H14 H . 0.000 PP6 HNV H . 0.000 PP6 HAV H . 0.000 PP6 HBV H . 0.000 PP6 HV11 H . 0.000 PP6 HV12 H . 0.000 PP6 HV13 H . 0.000 PP6 HV21 H . 0.000 PP6 HV22 H . 0.000 PP6 HV23 H . 0.000 PP6 HNL H . 0.000 PP6 HA H . 0.000 PP6 HB1 H . 0.000 PP6 HB2 H . 0.000 PP6 HD1 H . 0.000 PP6 HD2 H . 0.000 PP6 HE1 H . 0.000 PP6 HE2 H . 0.000 PP6 HZ H . 0.000 PP6 HS1 H . 0.000 PP6 HS2 H . 0.000 PP6 HS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PP6 OI C12 double PP6 C1 C2 double PP6 C1 C6 single PP6 C1 C11 single PP6 C2 C3 single PP6 C2 H2 single PP6 C3 C4 double PP6 C3 H3 single PP6 C4 C5 single PP6 C4 H4 single PP6 C5 C6 double PP6 C5 C10 single PP6 C6 C7 single PP6 C7 C8 double PP6 C7 H7 single PP6 C8 C9 single PP6 C8 C13 single PP6 C9 C10 double PP6 C9 H9 single PP6 C10 H10 single PP6 C11 C12 single PP6 C11 H111 single PP6 C11 H112 single PP6 C12 NV single PP6 C13 C14 single PP6 C13 H131 single PP6 C13 H132 single PP6 C14 NL single PP6 C14 P single PP6 C14 H14 single PP6 NV CAV single PP6 NV HNV single PP6 CAV CV single PP6 CAV CBV single PP6 CAV HAV single PP6 CV NL single PP6 CV OV double PP6 CBV CV1 single PP6 CBV CV2 single PP6 CBV HBV single PP6 CV1 HV11 single PP6 CV1 HV12 single PP6 CV1 HV13 single PP6 CV2 HV21 single PP6 CV2 HV22 single PP6 CV2 HV23 single PP6 NL HNL single PP6 P O double PP6 P OH single PP6 P OP single PP6 CA OP single PP6 CA CB single PP6 CA C single PP6 CA HA single PP6 CB CG single PP6 CB HB1 single PP6 CB HB2 single PP6 CG CD1 double PP6 CG CD2 single PP6 CD1 CE1 single PP6 CD1 HD1 single PP6 CD2 CE2 double PP6 CD2 HD2 single PP6 CE1 CZ double PP6 CE1 HE1 single PP6 CE2 CZ single PP6 CE2 HE2 single PP6 CZ HZ single PP6 C OE double PP6 C OS single PP6 CS OS single PP6 CS HS1 single PP6 CS HS2 single PP6 CS HS3 single # data_comp_PP7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PP7 NV2 N . 0.000 PP7 CV1 C . 0.000 PP7 CV6 C . 0.000 PP7 CV2 C . 0.000 PP7 CV7 C . 0.000 PP7 CV3 C . 0.000 PP7 CV8 C . 0.000 PP7 CV4 C . 0.000 PP7 CV9 C . 0.000 PP7 CV5 C . 0.000 PP7 CR C . 0.000 PP7 OV1 O . 0.000 PP7 OV2 O . 0.000 PP7 N1 N . 0.000 PP7 C1 C . 0.000 PP7 C2 C . 0.000 PP7 C4 C . 0.000 PP7 O2 O . 0.000 PP7 N2 N . 0.000 PP7 CB C . 0.000 PP7 C3 C . 0.000 PP7 O1 O . 0.000 PP7 NL N . 0.000 PP7 CAL C . 0.000 PP7 CBL C . 0.000 PP7 CGL C . 0.000 PP7 CL1 C . 0.000 PP7 CL2 C . 0.000 PP7 P P . 0.000 PP7 O3 O . 0.000 PP7 O4 O . 0.000 PP7 O5 O . 0.000 PP7 C5 C . 0.000 PP7 C6 C . 0.000 PP7 C7 C . 0.000 PP7 CE2 C . 0.000 PP7 CZ C . 0.000 PP7 CD2 C . 0.000 PP7 CE1 C . 0.000 PP7 CD1 C . 0.000 PP7 CG C . 0.000 PP7 CT C . 0.000 PP7 OT1 O . 0.000 PP7 OT2 O . 0.000 PP7 HV2 H . 0.000 PP7 HV11 H . 0.000 PP7 HV6 H . 0.000 PP7 HV31 H . 0.000 PP7 HV81 H . 0.000 PP7 HV41 H . 0.000 PP7 HV91 H . 0.000 PP7 H1 H . 0.000 PP7 H1A H . 0.000 PP7 HC21 H . 0.000 PP7 HC22 H . 0.000 PP7 H2 H . 0.000 PP7 HCB1 H . 0.000 PP7 HCB2 H . 0.000 PP7 HL H . 0.000 PP7 HAL H . 0.000 PP7 CBL1 H . 0.000 PP7 HGL H . 0.000 PP7 HL11 H . 0.000 PP7 HL21 H . 0.000 PP7 HC5 H . 0.000 PP7 HC61 H . 0.000 PP7 HC62 H . 0.000 PP7 H7A H . 0.000 PP7 H7B H . 0.000 PP7 H7C H . 0.000 PP7 HZ H . 0.000 PP7 HD2 H . 0.000 PP7 HE1 H . 0.000 PP7 HD1 H . 0.000 PP7 HV32 H . 0.000 PP7 HV33 H . 0.000 PP7 HV43 H . 0.000 PP7 HV42 H . 0.000 PP7 HCV2 H . 0.000 PP7 HV92 H . 0.000 PP7 HV93 H . 0.000 PP7 HV82 H . 0.000 PP7 HV83 H . 0.000 PP7 HCV7 H . 0.000 PP7 HO3 H . 0.000 PP7 CBL2 H . 0.000 PP7 HL13 H . 0.000 PP7 HL12 H . 0.000 PP7 HL23 H . 0.000 PP7 HL22 H . 0.000 PP7 HV12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PP7 NV2 HV2 single PP7 NV2 CV6 single PP7 NV2 CV5 single PP7 CV1 HV11 single PP7 CV1 CV2 single PP7 CV1 CV5 single PP7 CV1 HV12 single PP7 CV6 HV6 single PP7 CV6 CV7 single PP7 CV6 CR single PP7 CV2 CV3 single PP7 CV2 CV4 single PP7 CV2 HCV2 single PP7 CV7 CV8 single PP7 CV7 CV9 single PP7 CV7 HCV7 single PP7 CV3 HV31 single PP7 CV3 HV32 single PP7 CV3 HV33 single PP7 CV8 HV81 single PP7 CV8 HV82 single PP7 CV8 HV83 single PP7 CV4 HV41 single PP7 CV4 HV43 single PP7 CV4 HV42 single PP7 CV9 HV91 single PP7 CV9 HV92 single PP7 CV9 HV93 single PP7 CV5 OV1 double PP7 CR OV2 double PP7 CR N1 single PP7 N1 H1 single PP7 N1 C1 single PP7 C1 H1A single PP7 C1 C2 single PP7 C1 C3 single PP7 C2 HC21 single PP7 C2 HC22 single PP7 C2 C4 single PP7 C4 O2 double PP7 C4 N2 single PP7 N2 H2 single PP7 N2 CB single PP7 CB HCB1 single PP7 CB HCB2 single PP7 CB CG single PP7 C3 O1 double PP7 C3 NL single PP7 NL HL single PP7 NL CAL single PP7 CAL HAL single PP7 CAL CBL single PP7 CAL P single PP7 CBL CBL1 single PP7 CBL CGL single PP7 CBL CBL2 single PP7 CGL HGL single PP7 CGL CL1 single PP7 CGL CL2 single PP7 CL1 HL11 single PP7 CL1 HL13 single PP7 CL1 HL12 single PP7 CL2 HL21 single PP7 CL2 HL23 single PP7 CL2 HL22 single PP7 P O3 single PP7 P O4 double PP7 P O5 single PP7 O3 HO3 single PP7 O5 C5 single PP7 C5 HC5 single PP7 C5 C6 single PP7 C5 CT single PP7 C6 HC61 single PP7 C6 HC62 single PP7 C6 CE2 single PP7 C7 H7A single PP7 C7 H7B single PP7 C7 H7C single PP7 C7 OT1 single PP7 CE2 CZ double PP7 CE2 CD2 single PP7 CZ HZ single PP7 CZ CE1 single PP7 CD2 HD2 single PP7 CD2 CG double PP7 CE1 HE1 single PP7 CE1 CD1 double PP7 CD1 HD1 single PP7 CD1 CG single PP7 CT OT1 single PP7 CT OT2 double # data_comp_PP8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PP8 NV2 N . 0.000 PP8 CV1 C . 0.000 PP8 CV6 C . 0.000 PP8 CV2 C . 0.000 PP8 CV7 C . 0.000 PP8 CV3 C . 0.000 PP8 CV8 C . 0.000 PP8 CV4 C . 0.000 PP8 CV9 C . 0.000 PP8 CV5 C . 0.000 PP8 CR C . 0.000 PP8 OV1 O . 0.000 PP8 OV2 O . 0.000 PP8 N1 N . 0.000 PP8 C1 C . 0.000 PP8 C2 C . 0.000 PP8 C4 C . 0.000 PP8 O2 O . 0.000 PP8 N2 N . 0.000 PP8 C3 C . 0.000 PP8 O1 O . 0.000 PP8 NL N . 0.000 PP8 CAL C . 0.000 PP8 CBL C . 0.000 PP8 CGL C . 0.000 PP8 CL1 C . 0.000 PP8 CL2 C . 0.000 PP8 P P . 0.000 PP8 O3 O . 0.000 PP8 O4 O . 0.000 PP8 O5 O . 0.000 PP8 C5 C . 0.000 PP8 C6 C . 0.000 PP8 C7 C . 0.000 PP8 CE2 C . 0.000 PP8 CZ C . 0.000 PP8 CD2 C . 0.000 PP8 CE1 C . 0.000 PP8 CD1 C . 0.000 PP8 CG C . 0.000 PP8 CT C . 0.000 PP8 OT1 O . 0.000 PP8 OT2 O . 0.000 PP8 HNV2 H . 0.000 PP8 HV11 H . 0.000 PP8 HV12 H . 0.000 PP8 HV6 H . 0.000 PP8 HV2 H . 0.000 PP8 HV7 H . 0.000 PP8 HV31 H . 0.000 PP8 HV32 H . 0.000 PP8 HV33 H . 0.000 PP8 HV81 H . 0.000 PP8 HV82 H . 0.000 PP8 HV83 H . 0.000 PP8 HV41 H . 0.000 PP8 HV42 H . 0.000 PP8 HV43 H . 0.000 PP8 HV91 H . 0.000 PP8 HV92 H . 0.000 PP8 HV93 H . 0.000 PP8 HN1 H . 0.000 PP8 H1 H . 0.000 PP8 H21 H . 0.000 PP8 H22 H . 0.000 PP8 HN21 H . 0.000 PP8 HN22 H . 0.000 PP8 HNL H . 0.000 PP8 HAL H . 0.000 PP8 HBL1 H . 0.000 PP8 HBL2 H . 0.000 PP8 HGL H . 0.000 PP8 HL11 H . 0.000 PP8 HL12 H . 0.000 PP8 HL13 H . 0.000 PP8 HL21 H . 0.000 PP8 HL22 H . 0.000 PP8 HL23 H . 0.000 PP8 HO4 H . 0.000 PP8 H5 H . 0.000 PP8 H61 H . 0.000 PP8 H62 H . 0.000 PP8 H71 H . 0.000 PP8 H72 H . 0.000 PP8 H73 H . 0.000 PP8 HZ H . 0.000 PP8 HD2 H . 0.000 PP8 HE1 H . 0.000 PP8 HD1 H . 0.000 PP8 HG H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PP8 NV2 CV6 single PP8 NV2 CV5 single PP8 NV2 HNV2 single PP8 CV1 CV2 single PP8 CV1 CV5 single PP8 CV1 HV11 single PP8 CV1 HV12 single PP8 CV6 CV7 single PP8 CV6 CR single PP8 CV6 HV6 single PP8 CV2 CV3 single PP8 CV2 CV4 single PP8 CV2 HV2 single PP8 CV7 CV8 single PP8 CV7 CV9 single PP8 CV7 HV7 single PP8 CV3 HV31 single PP8 CV3 HV32 single PP8 CV3 HV33 single PP8 CV8 HV81 single PP8 CV8 HV82 single PP8 CV8 HV83 single PP8 CV4 HV41 single PP8 CV4 HV42 single PP8 CV4 HV43 single PP8 CV9 HV91 single PP8 CV9 HV92 single PP8 CV9 HV93 single PP8 CV5 OV1 double PP8 CR OV2 double PP8 CR N1 single PP8 N1 C1 single PP8 N1 HN1 single PP8 C1 C2 single PP8 C1 C3 single PP8 C1 H1 single PP8 C2 C4 single PP8 C2 H21 single PP8 C2 H22 single PP8 C4 O2 double PP8 C4 N2 single PP8 N2 HN21 single PP8 N2 HN22 single PP8 C3 O1 double PP8 C3 NL single PP8 NL CAL single PP8 NL HNL single PP8 CAL CBL single PP8 CAL P single PP8 CAL HAL single PP8 CBL CGL single PP8 CBL HBL1 single PP8 CBL HBL2 single PP8 CGL CL1 single PP8 CGL CL2 single PP8 CGL HGL single PP8 CL1 HL11 single PP8 CL1 HL12 single PP8 CL1 HL13 single PP8 CL2 HL21 single PP8 CL2 HL22 single PP8 CL2 HL23 single PP8 P O3 double PP8 P O4 single PP8 P O5 single PP8 O4 HO4 single PP8 O5 C5 single PP8 C5 C6 single PP8 C5 CT single PP8 C5 H5 single PP8 C6 CE2 single PP8 C6 H61 single PP8 C6 H62 single PP8 C7 OT1 single PP8 C7 H71 single PP8 C7 H72 single PP8 C7 H73 single PP8 CE2 CZ double PP8 CE2 CD2 single PP8 CZ CE1 single PP8 CZ HZ single PP8 CD2 CG double PP8 CD2 HD2 single PP8 CE1 CD1 double PP8 CE1 HE1 single PP8 CD1 CG single PP8 CD1 HD1 single PP8 CG HG single PP8 CT OT1 single PP8 CT OT2 double # data_comp_PP9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PP9 CHA C . 0.000 PP9 CHB C . 0.000 PP9 CHC C . 0.000 PP9 CHD C . 0.000 PP9 N_A N . 0.000 PP9 C1A C . 0.000 PP9 C2A C . 0.000 PP9 C3A C . 0.000 PP9 C4A C . 0.000 PP9 CMA C . 0.000 PP9 CAA C . 0.000 PP9 CBA C . 0.000 PP9 CGA C . 0.000 PP9 O1A O . 0.000 PP9 O2A O . 0.000 PP9 N_B N . 0.000 PP9 C1B C . 0.000 PP9 C2B C . 0.000 PP9 C3B C . 0.000 PP9 C4B C . 0.000 PP9 CMB C . 0.000 PP9 CAB C . 0.000 PP9 CBB C . 0.000 PP9 N_C N . 0.000 PP9 C1C C . 0.000 PP9 C2C C . 0.000 PP9 C3C C . 0.000 PP9 C4C C . 0.000 PP9 CMC C . 0.000 PP9 CAC C . 0.000 PP9 CBC C . 0.000 PP9 N_D N . 0.000 PP9 C1D C . 0.000 PP9 C2D C . 0.000 PP9 C3D C . 0.000 PP9 C4D C . 0.000 PP9 CMD C . 0.000 PP9 CAD C . 0.000 PP9 CBD C . 0.000 PP9 CGD C . 0.000 PP9 O1D O . 0.000 PP9 O2D O . 0.000 PP9 HHA H . 0.000 PP9 HHB H . 0.000 PP9 HHC H . 0.000 PP9 HHD H . 0.000 PP9 HMA1 H . 0.000 PP9 HMA2 H . 0.000 PP9 HMA3 H . 0.000 PP9 HAA1 H . 0.000 PP9 HAA2 H . 0.000 PP9 HBA1 H . 0.000 PP9 HBA2 H . 0.000 PP9 H2A H . 0.000 PP9 HMB1 H . 0.000 PP9 HMB2 H . 0.000 PP9 HMB3 H . 0.000 PP9 HAB H . 0.000 PP9 HBB1 H . 0.000 PP9 HBB2 H . 0.000 PP9 HMC1 H . 0.000 PP9 HMC2 H . 0.000 PP9 HMC3 H . 0.000 PP9 HAC H . 0.000 PP9 HBC1 H . 0.000 PP9 HBC2 H . 0.000 PP9 HMD1 H . 0.000 PP9 HMD2 H . 0.000 PP9 HMD3 H . 0.000 PP9 HAD1 H . 0.000 PP9 HAD2 H . 0.000 PP9 HBD1 H . 0.000 PP9 HBD2 H . 0.000 PP9 H2D H . 0.000 PP9 HNA H . 0.000 PP9 HNC H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PP9 CHA C1A single PP9 CHA C4D double PP9 CHA HHA single PP9 CHB C4A single PP9 CHB C1B double PP9 CHB HHB single PP9 CHC C4B single PP9 CHC C1C double PP9 CHC HHC single PP9 CHD C4C double PP9 CHD C1D single PP9 CHD HHD single PP9 N_A C1A single PP9 N_A C4A single PP9 N_A HNA single PP9 C1A C2A double PP9 C2A C3A single PP9 C2A CAA single PP9 C3A C4A double PP9 C3A CMA single PP9 CMA HMA1 single PP9 CMA HMA2 single PP9 CMA HMA3 single PP9 CAA CBA single PP9 CAA HAA1 single PP9 CAA HAA2 single PP9 CBA CGA single PP9 CBA HBA1 single PP9 CBA HBA2 single PP9 CGA O1A double PP9 CGA O2A single PP9 O2A H2A single PP9 N_B C1B single PP9 N_B C4B double PP9 C1B C2B single PP9 C2B C3B double PP9 C2B CMB single PP9 C3B C4B single PP9 C3B CAB single PP9 CMB HMB1 single PP9 CMB HMB2 single PP9 CMB HMB3 single PP9 CAB CBB double PP9 CAB HAB single PP9 CBB HBB1 single PP9 CBB HBB2 single PP9 N_C C1C single PP9 N_C C4C single PP9 N_C HNC single PP9 C1C C2C single PP9 C2C C3C double PP9 C2C CMC single PP9 C3C C4C single PP9 C3C CAC single PP9 CMC HMC1 single PP9 CMC HMC2 single PP9 CMC HMC3 single PP9 CAC CBC double PP9 CAC HAC single PP9 CBC HBC1 single PP9 CBC HBC2 single PP9 N_D C1D double PP9 N_D C4D single PP9 C1D C2D single PP9 C2D C3D double PP9 C2D CMD single PP9 C3D C4D single PP9 C3D CAD single PP9 CMD HMD1 single PP9 CMD HMD2 single PP9 CMD HMD3 single PP9 CAD CBD single PP9 CAD HAD1 single PP9 CAD HAD2 single PP9 CBD CGD single PP9 CBD HBD1 single PP9 CBD HBD2 single PP9 CGD O1D double PP9 CGD O2D single PP9 O2D H2D single # data_comp_PPB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPB C3 C . 0.000 PPB C4 C . 0.000 PPB N1 N . 0.000 PPB B1 B . 0.000 PPB C2 C . 0.000 PPB O2 O . 0.000 PPB O1 O . 0.000 PPB N5 N . 0.000 PPB C7 C . 0.000 PPB C8 C . 0.000 PPB O3 O . 0.000 PPB C9 C . 0.000 PPB C10 C . 0.000 PPB C11 C . 0.000 PPB C12 C . 0.000 PPB O4 O . 0.000 PPB C14 C . 0.000 PPB C16 C . 0.000 PPB C23 C . 0.000 PPB C24 C . 0.000 PPB C25 C . 0.000 PPB C5 C . 0.000 PPB C6 C . 0.000 PPB N2 N . 0.000 PPB C13 C . 0.000 PPB N6 N . 0.000 PPB C17 C . 0.000 PPB C18 C . 0.000 PPB C19 C . 0.000 PPB C20 C . 0.000 PPB C21 C . 0.000 PPB C22 C . 0.000 PPB H31 H . 0.000 PPB H32 H . 0.000 PPB HN1 H . 0.000 PPB H2 H . 0.000 PPB HO2 H . 0.000 PPB HO1 H . 0.000 PPB H7 H . 0.000 PPB H91 H . 0.000 PPB H92 H . 0.000 PPB H101 H . 0.000 PPB H102 H . 0.000 PPB H111 H . 0.000 PPB H112 H . 0.000 PPB H14 H . 0.000 PPB H16 H . 0.000 PPB H24 H . 0.000 PPB H25 H . 0.000 PPB H5 H . 0.000 PPB H131 H . 0.000 PPB H132 H . 0.000 PPB HN61 H . 0.000 PPB HN62 H . 0.000 PPB H17 H . 0.000 PPB H18 H . 0.000 PPB H19 H . 0.000 PPB H20 H . 0.000 PPB H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPB C3 C4 single PPB C3 C2 single PPB C3 H31 single PPB C3 H32 single PPB C4 C16 double PPB C4 C24 single PPB N1 C2 single PPB N1 C8 single PPB N1 HN1 single PPB B1 C2 single PPB B1 O1 single PPB B1 O2 single PPB C2 H2 single PPB O2 HO2 single PPB O1 HO1 single PPB N5 C7 single PPB N5 C11 single PPB N5 C12 single PPB C7 C8 single PPB C7 C9 single PPB C7 H7 single PPB C8 O3 double PPB C9 C10 single PPB C9 H91 single PPB C9 H92 single PPB C10 C11 single PPB C10 H101 single PPB C10 H102 single PPB C11 H111 single PPB C11 H112 single PPB C12 O4 double PPB C12 C14 single PPB C14 C13 single PPB C14 N6 single PPB C14 H14 single PPB C16 C23 single PPB C16 H16 single PPB C23 C5 double PPB C23 C6 single PPB C24 C25 double PPB C24 H24 single PPB C25 C5 single PPB C25 H25 single PPB C5 H5 single PPB C6 N2 triple PPB C13 C21 single PPB C13 H131 single PPB C13 H132 single PPB N6 HN61 single PPB N6 HN62 single PPB C17 C18 double PPB C17 C22 single PPB C17 H17 single PPB C18 C19 single PPB C18 H18 single PPB C19 C20 double PPB C19 H19 single PPB C20 C21 single PPB C20 H20 single PPB C21 C22 double PPB C22 H22 single # data_comp_PPC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPC C1 C . 0.000 PPC C2 C . 0.000 PPC C3 C . 0.000 PPC C4 C . 0.000 PPC C5 C . 0.000 PPC O1 O . 0.000 PPC O2 O . 0.000 PPC O3 O . 0.000 PPC P P . 0.000 PPC O1P O . 0.000 PPC O2P O . 0.000 PPC O3P O . 0.000 PPC PA P . 0.000 PPC O1A O . 0.000 PPC O2A O . 0.000 PPC PB P . 0.000 PPC O1B O . 0.000 PPC O2B O . 0.000 PPC O3B O . 0.000 PPC C3A C . 0.000 PPC O5 O . 0.000 PPC O4 O . 0.000 PPC H1 H . 0.000 PPC H2 H . 0.000 PPC H3 H . 0.000 PPC H4 H . 0.000 PPC H51 H . 0.000 PPC H52 H . 0.000 PPC HO2 H . 0.000 PPC HO3 H . 0.000 PPC PHO1 H . 0.000 PPC PHO2 H . 0.000 PPC AHO1 H . 0.000 PPC BHO1 H . 0.000 PPC BHO3 H . 0.000 PPC H3A1 H . 0.000 PPC H3A2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPC C1 C2 single PPC C1 O1 single PPC C1 O4 single PPC C1 H1 single PPC C2 C3 single PPC C2 O2 single PPC C2 H2 single PPC C3 C4 single PPC C3 O3 single PPC C3 H3 single PPC C4 C5 single PPC C4 O4 single PPC C4 H4 single PPC C5 O5 single PPC C5 H51 single PPC C5 H52 single PPC O1 PA single PPC O2 HO2 single PPC O3 HO3 single PPC P O1P single PPC P O2P single PPC P O3P double PPC P O5 single PPC O1P PHO1 single PPC O2P PHO2 single PPC PA O1A single PPC PA O2A double PPC PA C3A single PPC O1A AHO1 single PPC PB O1B single PPC PB O2B double PPC PB O3B single PPC PB C3A single PPC O1B BHO1 single PPC O3B BHO3 single PPC C3A H3A1 single PPC C3A H3A2 single # data_comp_PPD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPD N1 N . 0.000 PPD C2 C . 0.000 PPD C2A C . 0.000 PPD C3 C . 0.000 PPD O3 O . 0.000 PPD C4 C . 0.000 PPD C4A C . 0.000 PPD C5 C . 0.000 PPD C6 C . 0.000 PPD C5A C . 0.000 PPD O4P O . 0.000 PPD P P . 0.000 PPD O1P O . 0.000 PPD O2P O . 0.000 PPD O3P O . 0.000 PPD N N . 0.000 PPD CA C . 0.000 PPD CB C . 0.000 PPD CG C . 0.000 PPD OD1 O . 0.000 PPD OD2 O . 0.000 PPD C C . 0.000 PPD O O . 0.000 PPD OXT O . 0.000 PPD H2A1 H . 0.000 PPD H2A2 H . 0.000 PPD H2A3 H . 0.000 PPD HO3 H . 0.000 PPD H4A1 H . 0.000 PPD H4A2 H . 0.000 PPD H5A1 H . 0.000 PPD H5A2 H . 0.000 PPD H6 H . 0.000 PPD HOP2 H . 0.000 PPD HOP3 H . 0.000 PPD HN H . 0.000 PPD HA H . 0.000 PPD HB1 H . 0.000 PPD HB2 H . 0.000 PPD HOD H . 0.000 PPD HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPD N1 C2 double PPD N1 C6 single PPD C2 C2A single PPD C2 C3 single PPD C2A H2A1 single PPD C2A H2A2 single PPD C2A H2A3 single PPD C3 O3 single PPD C3 C4 double PPD O3 HO3 single PPD C4 C4A single PPD C4 C5 single PPD C4A N single PPD C4A H4A1 single PPD C4A H4A2 single PPD C5 C6 double PPD C5 C5A single PPD C6 H6 single PPD C5A O4P single PPD C5A H5A1 single PPD C5A H5A2 single PPD O4P P single PPD P O1P double PPD P O2P single PPD P O3P single PPD O2P HOP2 single PPD O3P HOP3 single PPD N CA single PPD N HN single PPD CA CB single PPD CA C single PPD CA HA single PPD CB CG single PPD CB HB1 single PPD CB HB2 single PPD CG OD1 double PPD CG OD2 single PPD OD2 HOD single PPD C O double PPD C OXT single PPD OXT HXT single # data_comp_PPE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPE N1 N . 1.000 PPE C2 C . 0.000 PPE C2A C . 0.000 PPE C3 C . 0.000 PPE O3 O . 0.000 PPE C4 C . 0.000 PPE C4A C . 0.000 PPE C5 C . 0.000 PPE C6 C . 0.000 PPE C5A C . 0.000 PPE OP4 O . 0.000 PPE P P . 0.000 PPE OP1 O . 0.000 PPE OP2 O . 0.000 PPE OP3 O . 0.000 PPE NA N . 0.000 PPE CAA C . 0.000 PPE CBA C . 0.000 PPE CGA C . 0.000 PPE CDA C . 0.000 PPE OE1 O . 0.000 PPE OE2 O . 0.000 PPE CA C . 0.000 PPE OA O . 0.000 PPE OXT O . 0.000 PPE HN1 H . 0.000 PPE H2A1 H . 0.000 PPE H2A2 H . 0.000 PPE H2A3 H . 0.000 PPE HO3 H . 0.000 PPE H4A1 H . 0.000 PPE H4A2 H . 0.000 PPE H6 H . 0.000 PPE H5A1 H . 0.000 PPE H5A2 H . 0.000 PPE HOP2 H . 0.000 PPE HOP3 H . 0.000 PPE HNA H . 0.000 PPE HAA H . 0.000 PPE HBA1 H . 0.000 PPE HBA2 H . 0.000 PPE HGA1 H . 0.000 PPE HGA2 H . 0.000 PPE HOE2 H . 0.000 PPE HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPE N1 C2 single PPE N1 C6 double PPE N1 HN1 single PPE C2 C2A single PPE C2 C3 double PPE C2A H2A1 single PPE C2A H2A2 single PPE C2A H2A3 single PPE C3 O3 single PPE C3 C4 single PPE O3 HO3 single PPE C4 C4A single PPE C4 C5 double PPE C4A NA single PPE C4A H4A1 single PPE C4A H4A2 single PPE C5 C6 single PPE C5 C5A single PPE C6 H6 single PPE C5A OP4 single PPE C5A H5A1 single PPE C5A H5A2 single PPE OP4 P single PPE P OP1 double PPE P OP2 single PPE P OP3 single PPE OP2 HOP2 single PPE OP3 HOP3 single PPE NA CAA single PPE NA HNA single PPE CAA CA single PPE CAA CBA single PPE CAA HAA single PPE CBA CGA single PPE CBA HBA1 single PPE CBA HBA2 single PPE CGA CDA single PPE CGA HGA1 single PPE CGA HGA2 single PPE CDA OE1 double PPE CDA OE2 single PPE OE2 HOE2 single PPE CA OA double PPE CA OXT single PPE OXT HXT single # data_comp_PPG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPG N1 N . 0.000 PPG C2 C . 0.000 PPG C2A C . 0.000 PPG C3 C . 0.000 PPG O3 O . 0.000 PPG C4 C . 0.000 PPG C4A C . 0.000 PPG C5 C . 0.000 PPG C6 C . 0.000 PPG C5A C . 0.000 PPG OP4 O . 0.000 PPG P P . 0.000 PPG OP1 O . 0.000 PPG OP2 O . 0.000 PPG OP3 O . 0.000 PPG N4A N . 0.000 PPG CAI C . 0.000 PPG CBC C . 0.000 PPG O2B O . 0.000 PPG O3B O . 0.000 PPG CBI C . 0.000 PPG CGI C . 0.000 PPG OET O . 0.000 PPG CEI C . 0.000 PPG CFI C . 0.000 PPG NI N . 0.000 PPG HBI H . 0.000 PPG HGI H . 0.000 PPG HN4 H . 0.000 PPG H2A1 H . 0.000 PPG H2A2 H . 0.000 PPG H2A3 H . 0.000 PPG HO3 H . 0.000 PPG H4A1 H . 0.000 PPG H4A2 H . 0.000 PPG H6 H . 0.000 PPG H5A1 H . 0.000 PPG H5A2 H . 0.000 PPG HOP2 H . 0.000 PPG HOP3 H . 0.000 PPG HAI H . 0.000 PPG HOB3 H . 0.000 PPG HEI1 H . 0.000 PPG HEI2 H . 0.000 PPG HFI1 H . 0.000 PPG HFI2 H . 0.000 PPG HNI1 H . 0.000 PPG HNI2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPG N1 C2 double PPG N1 C6 single PPG C2 C2A single PPG C2 C3 single PPG C2A H2A1 single PPG C2A H2A2 single PPG C2A H2A3 single PPG C3 O3 single PPG C3 C4 double PPG O3 HO3 single PPG C4 C4A single PPG C4 C5 single PPG C4A N4A single PPG C4A H4A1 single PPG C4A H4A2 single PPG C5 C6 double PPG C5 C5A single PPG C6 H6 single PPG C5A OP4 single PPG C5A H5A1 single PPG C5A H5A2 single PPG OP4 P single PPG P OP3 single PPG P OP2 single PPG P OP1 double PPG OP2 HOP2 single PPG OP3 HOP3 single PPG N4A HN4 single PPG N4A CAI single PPG CAI CBC single PPG CAI CBI single PPG CAI HAI single PPG CBC O2B double PPG CBC O3B single PPG O3B HOB3 single PPG CBI HBI single PPG CBI CGI double PPG CGI HGI single PPG CGI OET single PPG OET CEI single PPG CEI CFI single PPG CEI HEI1 single PPG CEI HEI2 single PPG CFI NI single PPG CFI HFI1 single PPG CFI HFI2 single PPG NI HNI1 single PPG NI HNI2 single # data_comp_PPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPH N N . 0.000 PPH CA C . 0.000 PPH P P . 0.000 PPH O1P O . 0.000 PPH O2P O . 0.000 PPH CB C . 0.000 PPH CG C . 0.000 PPH CD1 C . 0.000 PPH CD2 C . 0.000 PPH CE1 C . 0.000 PPH CE2 C . 0.000 PPH CZ C . 0.000 PPH H H . 0.000 PPH HN1 H . 0.000 PPH HN2 H . 0.000 PPH HA H . 0.000 PPH HB1 H . 0.000 PPH HB2 H . 0.000 PPH HD1 H . 0.000 PPH HD2 H . 0.000 PPH HE1 H . 0.000 PPH HE2 H . 0.000 PPH HZ H . 0.000 PPH HOP2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPH N CA single PPH N HN1 single PPH N HN2 single PPH CA P single PPH CA CB single PPH CA HA single PPH P O1P double PPH P O2P single PPH P H single PPH O2P HOP2 single PPH CB CG single PPH CB HB1 single PPH CB HB2 single PPH CG CD1 double PPH CG CD2 single PPH CD1 CE1 single PPH CD1 HD1 single PPH CD2 CE2 double PPH CD2 HD2 single PPH CE1 CZ double PPH CE1 HE1 single PPH CE2 CZ single PPH CE2 HE2 single PPH CZ HZ single # data_comp_PPI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPI C1 C . 0.000 PPI C2 C . 0.000 PPI C3 C . 0.000 PPI O1 O . 0.000 PPI O2 O . 0.000 PPI H21 H . 0.000 PPI H22 H . 0.000 PPI H31 H . 0.000 PPI H32 H . 0.000 PPI H33 H . 0.000 PPI HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPI C1 C2 single PPI C1 O1 double PPI C1 O2 single PPI C2 C3 single PPI C2 H21 single PPI C2 H22 single PPI C3 H31 single PPI C3 H32 single PPI C3 H33 single PPI O2 HO2 single # data_comp_PPL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPL N1 N . 0.000 PPL C2 C . 0.000 PPL C3 C . 0.000 PPL C4 C . 0.000 PPL C5 C . 0.000 PPL C6 C . 0.000 PPL C C . 0.000 PPL O O . 0.000 PPL N N . 0.000 PPL 'C1'' C . 0.000 PPL 'C2'' C . 0.000 PPL 'C3'' C . 0.000 PPL 'C4'' C . 0.000 PPL HN1 H . 0.000 PPL H2 H . 0.000 PPL H31 H . 0.000 PPL H32 H . 0.000 PPL H41 H . 0.000 PPL H42 H . 0.000 PPL H51 H . 0.000 PPL H52 H . 0.000 PPL H61 H . 0.000 PPL H62 H . 0.000 PPL HN H . 0.000 PPL 'H2'1' H . 0.000 PPL 'H2'2' H . 0.000 PPL 'H2'3' H . 0.000 PPL 'H3'1' H . 0.000 PPL 'H3'2' H . 0.000 PPL 'H3'3' H . 0.000 PPL 'H4'1' H . 0.000 PPL 'H4'2' H . 0.000 PPL 'H4'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPL N1 C2 single PPL N1 C6 single PPL N1 HN1 single PPL C2 C3 single PPL C2 C single PPL C2 H2 single PPL C3 C4 single PPL C3 H31 single PPL C3 H32 single PPL C4 C5 single PPL C4 H41 single PPL C4 H42 single PPL C5 C6 single PPL C5 H51 single PPL C5 H52 single PPL C6 H61 single PPL C6 H62 single PPL C O double PPL C N single PPL N 'C1'' single PPL N HN single PPL 'C1'' 'C2'' single PPL 'C1'' 'C3'' single PPL 'C1'' 'C4'' single PPL 'C2'' 'H2'1' single PPL 'C2'' 'H2'2' single PPL 'C2'' 'H2'3' single PPL 'C3'' 'H3'1' single PPL 'C3'' 'H3'2' single PPL 'C3'' 'H3'3' single PPL 'C4'' 'H4'1' single PPL 'C4'' 'H4'2' single PPL 'C4'' 'H4'3' single # data_comp_PPM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPM CM C . 0.000 PPM P P . 0.000 PPM O1P O . 0.000 PPM O2P O . 0.000 PPM O3P O . 0.000 PPM HM1 H . 0.000 PPM HM2 H . 0.000 PPM HOP2 H . 0.000 PPM HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPM CM P single PPM CM HM1 single PPM CM HM2 single PPM P O1P double PPM P O2P single PPM P O3P single PPM O2P HOP2 single PPM O3P HOP3 single # data_comp_PPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPN N N . 0.000 PPN CA C . 0.000 PPN C C . 0.000 PPN O O . 0.000 PPN OXT O . 0.000 PPN CB C . 0.000 PPN CG C . 0.000 PPN CD1 C . 0.000 PPN CD2 C . 0.000 PPN CE1 C . 0.000 PPN CE2 C . 0.000 PPN CZ C . 0.000 PPN N1 N . 0.000 PPN O1 O . 0.000 PPN O2 O . 0.000 PPN HN1 H . 0.000 PPN HN2 H . 0.000 PPN HA H . 0.000 PPN HXT H . 0.000 PPN HB1 H . 0.000 PPN HB2 H . 0.000 PPN HD1 H . 0.000 PPN HD2 H . 0.000 PPN HE1 H . 0.000 PPN HE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPN N CA single PPN N HN1 single PPN N HN2 single PPN CA CB single PPN CA C single PPN CA HA single PPN C O double PPN C OXT single PPN OXT HXT single PPN CB CG single PPN CB HB1 single PPN CB HB2 single PPN CG CD1 double PPN CG CD2 single PPN CD1 CE1 single PPN CD1 HD1 single PPN CD2 CE2 double PPN CD2 HD2 single PPN CE1 CZ double PPN CE1 HE1 single PPN CE2 CZ single PPN CE2 HE2 single PPN CZ N1 single PPN N1 O1 double PPN N1 O2 double # data_comp_PPO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPO O6 O . 0.000 PPO C6 C . 0.000 PPO C5 C . 0.000 PPO N7 N . 0.000 PPO N8 N . 0.000 PPO C9 C . 0.000 PPO C4 C . 0.000 PPO N3 N . 0.000 PPO C2 C . 0.000 PPO N1 N . 0.000 PPO HC91 H . 0.000 PPO HC92 H . 0.000 PPO HC2 H . 0.000 PPO HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPO O6 C6 single PPO O6 HO6 single PPO C6 C5 single PPO C6 N1 double PPO C5 N7 single PPO C5 C4 double PPO N7 N8 double PPO N8 C9 single PPO C9 C4 single PPO C9 HC91 single PPO C9 HC92 single PPO C4 N3 single PPO N3 C2 double PPO C2 N1 single PPO C2 HC2 single # data_comp_PPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPP C1 C . 0.000 PPP C2 C . 0.000 PPP C3 C . 0.000 PPP 'C1'' C . 0.000 PPP 'C2'' C . 0.000 PPP 'C3'' C . 0.000 PPP 'C4'' C . 0.000 PPP 'C5'' C . 0.000 PPP 'C6'' C . 0.000 PPP O1 O . 0.000 PPP O2 O . 0.000 PPP H11 H . 0.000 PPP H12 H . 0.000 PPP H2 H . 0.000 PPP H31 H . 0.000 PPP H32 H . 0.000 PPP 'H2'' H . 0.000 PPP 'H3'' H . 0.000 PPP 'H4'' H . 0.000 PPP 'H5'' H . 0.000 PPP 'H6'' H . 0.000 PPP HO1 H . 0.000 PPP HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPP C1 C2 single PPP C1 O1 single PPP C1 H11 single PPP C1 H12 single PPP C2 C3 single PPP C2 O2 single PPP C2 H2 single PPP C3 'C1'' single PPP C3 H31 single PPP C3 H32 single PPP 'C1'' 'C2'' double PPP 'C1'' 'C6'' single PPP 'C2'' 'C3'' single PPP 'C2'' 'H2'' single PPP 'C3'' 'C4'' double PPP 'C3'' 'H3'' single PPP 'C4'' 'C5'' single PPP 'C4'' 'H4'' single PPP 'C5'' 'C6'' double PPP 'C5'' 'H5'' single PPP 'C6'' 'H6'' single PPP O1 HO1 single PPP O2 HO2 single # data_comp_PPS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPS S2 S . 0.000 PPS OS1 O . 0.000 PPS OS2 O . 0.000 PPS OS3 O . 0.000 PPS O6P O . 0.000 PPS P2 P . 0.000 PPS O4P O . 0.000 PPS O5P O . 0.000 PPS O5* O . 0.000 PPS C5* C . 0.000 PPS C4* C . 0.000 PPS O4* O . 0.000 PPS C1* C . 0.000 PPS N9 N . 0.000 PPS C4 C . 0.000 PPS N3 N . 0.000 PPS C2 C . 0.000 PPS N1 N . 0.000 PPS C6 C . 0.000 PPS N6 N . 0.000 PPS C5 C . 0.000 PPS N7 N . 0.000 PPS C8 C . 0.000 PPS C2* C . 0.000 PPS O2* O . 0.000 PPS C3* C . 0.000 PPS O3* O . 0.000 PPS P1 P . 0.000 PPS O1P O . 0.000 PPS O2P O . 0.000 PPS O3P O . 0.000 PPS HO1 H . 0.000 PPS PHO5 H . 0.000 PPS H5*1 H . 0.000 PPS H5*2 H . 0.000 PPS H4* H . 0.000 PPS H1* H . 0.000 PPS HN61 H . 0.000 PPS HN62 H . 0.000 PPS H8 H . 0.000 PPS H2* H . 0.000 PPS HO2* H . 0.000 PPS H3* H . 0.000 PPS PHO1 H . 0.000 PPS PHO2 H . 0.000 PPS H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPS S2 OS1 single PPS S2 OS2 double PPS S2 OS3 double PPS S2 O6P single PPS OS1 HO1 single PPS O6P P2 single PPS P2 O4P double PPS P2 O5P single PPS P2 O5* single PPS O5P PHO5 single PPS O5* C5* single PPS C5* C4* single PPS C5* H5*1 single PPS C5* H5*2 single PPS C4* O4* single PPS C4* C3* single PPS C4* H4* single PPS O4* C1* single PPS C1* N9 single PPS C1* C2* single PPS C1* H1* single PPS N9 C4 single PPS N9 C8 single PPS C4 N3 single PPS C4 C5 double PPS N3 C2 double PPS C2 N1 single PPS C2 H2 single PPS N1 C6 double PPS C6 N6 single PPS C6 C5 single PPS N6 HN61 single PPS N6 HN62 single PPS C5 N7 single PPS N7 C8 double PPS C8 H8 single PPS C2* O2* single PPS C2* C3* single PPS C2* H2* single PPS O2* HO2* single PPS C3* O3* single PPS C3* H3* single PPS O3* P1 single PPS P1 O1P single PPS P1 O2P single PPS P1 O3P double PPS O1P PHO1 single PPS O2P PHO2 single # data_comp_PPT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPT CA C . 0.000 PPT C C . 0.000 PPT OT1 O . 0.000 PPT OT2 O . 0.000 PPT CB C . 0.000 PPT CG C . 0.000 PPT CD1 C . 0.000 PPT CD2 C . 0.000 PPT CE1 C . 0.000 PPT CE2 C . 0.000 PPT CZ C . 0.000 PPT CH C . 0.000 PPT HA1 H . 0.000 PPT HA2 H . 0.000 PPT HO2 H . 0.000 PPT HB1 H . 0.000 PPT HB2 H . 0.000 PPT HH1 H . 0.000 PPT HH2 H . 0.000 PPT HH3 H . 0.000 PPT HD1 H . 0.000 PPT HD2 H . 0.000 PPT HE1 H . 0.000 PPT HE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPT CA C single PPT CA CB single PPT CA HA1 single PPT CA HA2 single PPT C OT1 double PPT C OT2 single PPT OT2 HO2 single PPT CB CG single PPT CB HB1 single PPT CB HB2 single PPT CG CD1 double PPT CG CD2 single PPT CD1 CE1 single PPT CD1 HD1 single PPT CD2 CE2 double PPT CD2 HD2 single PPT CE1 CZ double PPT CE1 HE1 single PPT CE2 CZ single PPT CE2 HE2 single PPT CZ CH single PPT CH HH1 single PPT CH HH2 single PPT CH HH3 single # data_comp_PPX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPX N1 N . 0.000 PPX C2 C . 0.000 PPX C3 C . 0.000 PPX C4 C . 0.000 PPX C5 C . 0.000 PPX C6 C . 0.000 PPX C7 C . 0.000 PPX C8 C . 0.000 PPX C9 C . 0.000 PPX C10 C . 0.000 PPX O11 O . 0.000 PPX N12 N . 0.000 PPX C13 C . 0.000 PPX C14 C . 0.000 PPX C15 C . 0.000 PPX C16 C . 0.000 PPX C17 C . 0.000 PPX O18 O . 0.000 PPX N19 N . 0.000 PPX C20 C . 0.000 PPX C30 C . 0.000 PPX N27 N . 0.000 PPX C21 C . 0.000 PPX C22 C . 0.000 PPX C23 C . 0.000 PPX N24 N . 0.000 PPX C25 C . 0.000 PPX C26 C . 0.000 PPX HN11 H . 0.000 PPX HN12 H . 0.000 PPX H2 H . 0.000 PPX H31 H . 0.000 PPX H32 H . 0.000 PPX H5 H . 0.000 PPX H6 H . 0.000 PPX H7 H . 0.000 PPX H8 H . 0.000 PPX H9 H . 0.000 PPX H131 H . 0.000 PPX H132 H . 0.000 PPX H14 H . 0.000 PPX H151 H . 0.000 PPX H152 H . 0.000 PPX H161 H . 0.000 PPX H162 H . 0.000 PPX H19 H . 0.000 PPX H201 H . 0.000 PPX H202 H . 0.000 PPX H301 H . 0.000 PPX H302 H . 0.000 PPX H27 H . 0.000 PPX H22 H . 0.000 PPX H23 H . 0.000 PPX H25 H . 0.000 PPX H26 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPX N1 C2 single PPX N1 HN11 single PPX N1 HN12 single PPX C2 C3 single PPX C2 C10 single PPX C2 H2 single PPX C3 C4 single PPX C3 H31 single PPX C3 H32 single PPX C4 C5 double PPX C4 C6 single PPX C5 C7 single PPX C5 H5 single PPX C6 C8 double PPX C6 H6 single PPX C7 C9 double PPX C7 H7 single PPX C8 C9 single PPX C8 H8 single PPX C9 H9 single PPX C10 O11 double PPX C10 N12 single PPX N12 C13 single PPX N12 C14 single PPX C13 C16 single PPX C13 H131 single PPX C13 H132 single PPX C14 C15 single PPX C14 C17 single PPX C14 H14 single PPX C15 C16 single PPX C15 H151 single PPX C15 H152 single PPX C16 H161 single PPX C16 H162 single PPX C17 O18 double PPX C17 N19 single PPX N19 C20 single PPX N19 H19 single PPX C20 C30 single PPX C20 H201 single PPX C20 H202 single PPX C30 N27 single PPX C30 H301 single PPX C30 H302 single PPX N27 C21 single PPX N27 H27 single PPX C21 C22 double PPX C21 C26 single PPX C22 C23 single PPX C22 H22 single PPX C23 N24 double PPX C23 H23 single PPX N24 C25 single PPX C25 C26 double PPX C25 H25 single PPX C26 H26 single # data_comp_PPY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PPY C1 C . 0.000 PPY O1 O . 0.000 PPY O2 O . 0.000 PPY C2 C . 0.000 PPY O3 O . 0.000 PPY C3 C . 0.000 PPY 'C1'' C . 0.000 PPY 'C2'' C . 0.000 PPY 'C3'' C . 0.000 PPY 'C4'' C . 0.000 PPY 'C5'' C . 0.000 PPY 'C6'' C . 0.000 PPY HO2 H . 0.000 PPY H31 H . 0.000 PPY H32 H . 0.000 PPY 'H2'' H . 0.000 PPY 'H3'' H . 0.000 PPY 'H4'' H . 0.000 PPY 'H5'' H . 0.000 PPY 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPY C1 C2 single PPY C1 O1 double PPY C1 O2 single PPY O2 HO2 single PPY C2 C3 single PPY C2 O3 double PPY C3 'C1'' single PPY C3 H31 single PPY C3 H32 single PPY 'C1'' 'C2'' double PPY 'C1'' 'C6'' single PPY 'C2'' 'C3'' single PPY 'C2'' 'H2'' single PPY 'C3'' 'C4'' double PPY 'C3'' 'H3'' single PPY 'C4'' 'C5'' single PPY 'C4'' 'H4'' single PPY 'C5'' 'C6'' double PPY 'C5'' 'H5'' single PPY 'C6'' 'H6'' single # data_comp_PQN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PQN C1 C . 0.000 PQN O1 O . 0.000 PQN C2 C . 0.000 PQN C2M C . 0.000 PQN C3 C . 0.000 PQN C4 C . 0.000 PQN O4 O . 0.000 PQN C5 C . 0.000 PQN C6 C . 0.000 PQN C7 C . 0.000 PQN C8 C . 0.000 PQN C9 C . 0.000 PQN C10 C . 0.000 PQN C11 C . 0.000 PQN C12 C . 0.000 PQN C13 C . 0.000 PQN C14 C . 0.000 PQN C15 C . 0.000 PQN C16 C . 0.000 PQN C17 C . 0.000 PQN C18 C . 0.000 PQN C19 C . 0.000 PQN C20 C . 0.000 PQN C21 C . 0.000 PQN C22 C . 0.000 PQN C23 C . 0.000 PQN C24 C . 0.000 PQN C25 C . 0.000 PQN C26 C . 0.000 PQN C27 C . 0.000 PQN C28 C . 0.000 PQN C29 C . 0.000 PQN C30 C . 0.000 PQN H2M1 H . 0.000 PQN H2M2 H . 0.000 PQN H2M3 H . 0.000 PQN H6 H . 0.000 PQN H7 H . 0.000 PQN H8 H . 0.000 PQN H9 H . 0.000 PQN H111 H . 0.000 PQN H112 H . 0.000 PQN H12 H . 0.000 PQN H141 H . 0.000 PQN H142 H . 0.000 PQN H143 H . 0.000 PQN H151 H . 0.000 PQN H152 H . 0.000 PQN H161 H . 0.000 PQN H162 H . 0.000 PQN H171 H . 0.000 PQN H172 H . 0.000 PQN H18 H . 0.000 PQN H191 H . 0.000 PQN H192 H . 0.000 PQN H193 H . 0.000 PQN H201 H . 0.000 PQN H202 H . 0.000 PQN H211 H . 0.000 PQN H212 H . 0.000 PQN H221 H . 0.000 PQN H222 H . 0.000 PQN H23 H . 0.000 PQN H241 H . 0.000 PQN H242 H . 0.000 PQN H243 H . 0.000 PQN H251 H . 0.000 PQN H252 H . 0.000 PQN H261 H . 0.000 PQN H262 H . 0.000 PQN H271 H . 0.000 PQN H272 H . 0.000 PQN H28 H . 0.000 PQN H291 H . 0.000 PQN H292 H . 0.000 PQN H293 H . 0.000 PQN H301 H . 0.000 PQN H302 H . 0.000 PQN H303 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PQN C1 O1 double PQN C1 C2 single PQN C1 C10 single PQN C2 C2M single PQN C2 C3 double PQN C2M H2M1 single PQN C2M H2M2 single PQN C2M H2M3 single PQN C3 C4 single PQN C3 C11 single PQN C4 O4 double PQN C4 C5 single PQN C5 C6 double PQN C5 C10 single PQN C6 C7 single PQN C6 H6 single PQN C7 C8 double PQN C7 H7 single PQN C8 C9 single PQN C8 H8 single PQN C9 C10 double PQN C9 H9 single PQN C11 C12 single PQN C11 H111 single PQN C11 H112 single PQN C12 C13 double PQN C12 H12 single PQN C13 C14 single PQN C13 C15 single PQN C14 H141 single PQN C14 H142 single PQN C14 H143 single PQN C15 C16 single PQN C15 H151 single PQN C15 H152 single PQN C16 C17 single PQN C16 H161 single PQN C16 H162 single PQN C17 C18 single PQN C17 H171 single PQN C17 H172 single PQN C18 C19 single PQN C18 C20 single PQN C18 H18 single PQN C19 H191 single PQN C19 H192 single PQN C19 H193 single PQN C20 C21 single PQN C20 H201 single PQN C20 H202 single PQN C21 C22 single PQN C21 H211 single PQN C21 H212 single PQN C22 C23 single PQN C22 H221 single PQN C22 H222 single PQN C23 C24 single PQN C23 C25 single PQN C23 H23 single PQN C24 H241 single PQN C24 H242 single PQN C24 H243 single PQN C25 C26 single PQN C25 H251 single PQN C25 H252 single PQN C26 C27 single PQN C26 H261 single PQN C26 H262 single PQN C27 C28 single PQN C27 H271 single PQN C27 H272 single PQN C28 C29 single PQN C28 C30 single PQN C28 H28 single PQN C29 H291 single PQN C29 H292 single PQN C29 H293 single PQN C30 H301 single PQN C30 H302 single PQN C30 H303 single # data_comp_PQQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PQQ N1 N . 0.000 PQQ C2 C . 0.000 PQQ C2X C . 0.000 PQQ O2A O . 0.000 PQQ O2B O . 0.000 PQQ C3 C . 0.000 PQQ C3A C . 0.000 PQQ C1A C . 0.000 PQQ C4 C . 0.000 PQQ O4 O . 0.000 PQQ C5 C . 0.000 PQQ O5 O . 0.000 PQQ C6A C . 0.000 PQQ N6 N . 0.000 PQQ C7 C . 0.000 PQQ C7X C . 0.000 PQQ O7A O . 0.000 PQQ O7B O . 0.000 PQQ C8 C . 0.000 PQQ C9 C . 0.000 PQQ C9X C . 0.000 PQQ O9A O . 0.000 PQQ O9B O . 0.000 PQQ C9A C . 0.000 PQQ HN1 H . 0.000 PQQ HOB2 H . 0.000 PQQ H3 H . 0.000 PQQ HOB7 H . 0.000 PQQ H8 H . 0.000 PQQ HOB9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PQQ N1 C1A single PQQ N1 C2 single PQQ N1 HN1 single PQQ C2 C3 double PQQ C2 C2X single PQQ C2X O2A double PQQ C2X O2B single PQQ O2B HOB2 single PQQ C3 C3A single PQQ C3 H3 single PQQ C3A C1A double PQQ C3A C4 single PQQ C1A C9A single PQQ C4 C5 single PQQ C4 O4 double PQQ C5 C6A single PQQ C5 O5 double PQQ C6A N6 double PQQ C6A C9A single PQQ N6 C7 single PQQ C7 C8 double PQQ C7 C7X single PQQ C7X O7A double PQQ C7X O7B single PQQ O7B HOB7 single PQQ C8 C9 single PQQ C8 H8 single PQQ C9 C9A double PQQ C9 C9X single PQQ C9X O9A double PQQ C9X O9B single PQQ O9B HOB9 single # data_comp_PR3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PR3 N N . 0.000 PR3 CA C . 0.000 PR3 C C . 0.000 PR3 O O . 0.000 PR3 CB C . 0.000 PR3 SG S . 0.000 PR3 SD S . 0.000 PR3 CE C . 0.000 PR3 CZ C . 0.000 PR3 CH C . 0.000 PR3 HN1 H . 0.000 PR3 HN2 H . 0.000 PR3 HA H . 0.000 PR3 H H . 0.000 PR3 HB1 H . 0.000 PR3 HB2 H . 0.000 PR3 HE1 H . 0.000 PR3 HE2 H . 0.000 PR3 HZ1 H . 0.000 PR3 HZ2 H . 0.000 PR3 HH1 H . 0.000 PR3 HH2 H . 0.000 PR3 HH3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PR3 N CA single PR3 N HN1 single PR3 N HN2 single PR3 CA C single PR3 CA CB single PR3 CA HA single PR3 C O double PR3 C H single PR3 CB SG single PR3 CB HB1 single PR3 CB HB2 single PR3 SG SD single PR3 SD CE single PR3 CE CZ single PR3 CE HE1 single PR3 CE HE2 single PR3 CZ CH single PR3 CZ HZ1 single PR3 CZ HZ2 single PR3 CH HH1 single PR3 CH HH2 single PR3 CH HH3 single # data_comp_PRA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRA C1 C . 0.000 PRA C2 C . 0.000 PRA C3 C . 0.000 PRA 'C1'' C . 0.000 PRA 'C2'' C . 0.000 PRA 'C3'' C . 0.000 PRA 'C4'' C . 0.000 PRA 'C5'' C . 0.000 PRA 'C6'' C . 0.000 PRA N N . 1.000 PRA H11 H . 0.000 PRA H12 H . 0.000 PRA H21 H . 0.000 PRA H22 H . 0.000 PRA H31 H . 0.000 PRA H32 H . 0.000 PRA 'H2'' H . 0.000 PRA 'H3'' H . 0.000 PRA 'H4'' H . 0.000 PRA 'H5'' H . 0.000 PRA 'H6'' H . 0.000 PRA HN1 H . 0.000 PRA HN2 H . 0.000 PRA HN3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRA C1 C2 single PRA C1 N single PRA C1 H11 single PRA C1 H12 single PRA C2 C3 single PRA C2 H21 single PRA C2 H22 single PRA C3 'C1'' single PRA C3 H31 single PRA C3 H32 single PRA 'C1'' 'C2'' double PRA 'C1'' 'C6'' single PRA 'C2'' 'C3'' single PRA 'C2'' 'H2'' single PRA 'C3'' 'C4'' double PRA 'C3'' 'H3'' single PRA 'C4'' 'C5'' single PRA 'C4'' 'H4'' single PRA 'C5'' 'C6'' double PRA 'C5'' 'H5'' single PRA 'C6'' 'H6'' single PRA N HN1 single PRA N HN2 single PRA N HN3 single # data_comp_PRB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRB C1 C . 0.000 PRB C2 C . 0.000 PRB C3 C . 0.000 PRB O3 O . 0.000 PRB C4 C . 0.000 PRB O4 O . 0.000 PRB C5 C . 0.000 PRB C6 C . 0.000 PRB C7 C . 0.000 PRB C8 C . 0.000 PRB C9 C . 0.000 PRB O9 O . 0.000 PRB C10 C . 0.000 PRB C11 C . 0.000 PRB C12 C . 0.000 PRB O12 O . 0.000 PRB C13 C . 0.000 PRB C14 C . 0.000 PRB C15 C . 0.000 PRB C16 C . 0.000 PRB C17 C . 0.000 PRB C18 C . 0.000 PRB C19 C . 0.000 PRB C20 C . 0.000 PRB O20 O . 0.000 PRB OA1 O . 0.000 PRB CA1 C . 0.000 PRB OA2 O . 0.000 PRB CA2 C . 0.000 PRB H1 H . 0.000 PRB HO4 H . 0.000 PRB H51 H . 0.000 PRB H52 H . 0.000 PRB H7 H . 0.000 PRB H8 H . 0.000 PRB HO9 H . 0.000 PRB H10 H . 0.000 PRB H11 H . 0.000 PRB H12 H . 0.000 PRB HO12 H . 0.000 PRB H14 H . 0.000 PRB H161 H . 0.000 PRB H162 H . 0.000 PRB H163 H . 0.000 PRB H171 H . 0.000 PRB H172 H . 0.000 PRB H173 H . 0.000 PRB H181 H . 0.000 PRB H182 H . 0.000 PRB H183 H . 0.000 PRB H191 H . 0.000 PRB H192 H . 0.000 PRB H193 H . 0.000 PRB H201 H . 0.000 PRB H202 H . 0.000 PRB HO20 H . 0.000 PRB HA21 H . 0.000 PRB HA22 H . 0.000 PRB HA23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRB C1 C2 double PRB C1 C10 single PRB C1 H1 single PRB C2 C3 single PRB C2 C19 single PRB C3 C4 single PRB C3 O3 double PRB C4 C5 single PRB C4 C10 single PRB C4 O4 single PRB O4 HO4 single PRB C5 C6 single PRB C5 H51 single PRB C5 H52 single PRB C6 C7 double PRB C6 C20 single PRB C7 C8 single PRB C7 H7 single PRB C8 C9 single PRB C8 C14 single PRB C8 H8 single PRB C9 C10 single PRB C9 C11 single PRB C9 O9 single PRB O9 HO9 single PRB C10 H10 single PRB C11 C12 single PRB C11 C18 single PRB C11 H11 single PRB C12 C13 single PRB C12 O12 single PRB C12 H12 single PRB O12 HO12 single PRB C13 C14 single PRB C13 C15 single PRB C13 OA1 single PRB C14 C15 single PRB C14 H14 single PRB C15 C16 single PRB C15 C17 single PRB C16 H161 single PRB C16 H162 single PRB C16 H163 single PRB C17 H171 single PRB C17 H172 single PRB C17 H173 single PRB C18 H181 single PRB C18 H182 single PRB C18 H183 single PRB C19 H191 single PRB C19 H192 single PRB C19 H193 single PRB C20 O20 single PRB C20 H201 single PRB C20 H202 single PRB O20 HO20 single PRB OA1 CA1 single PRB CA1 OA2 double PRB CA1 CA2 single PRB CA2 HA21 single PRB CA2 HA22 single PRB CA2 HA23 single # data_comp_PRE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRE C1 C . 0.000 PRE C2 C . 0.000 PRE C3 C . 0.000 PRE C4 C . 0.000 PRE O4 O . 0.000 PRE C5 C . 0.000 PRE C6 C . 0.000 PRE C7 C . 0.000 PRE O71 O . 0.000 PRE O72 O . 0.000 PRE C8 C . 0.000 PRE 'C1'' C . 0.000 PRE 'O1'' O . 0.000 PRE 'C2'' C . 0.000 PRE 'O2'1' O . 0.000 PRE 'O2'2' O . 0.000 PRE H2 H . 0.000 PRE H3 H . 0.000 PRE H4 H . 0.000 PRE HO4 H . 0.000 PRE H5 H . 0.000 PRE H6 H . 0.000 PRE H81 H . 0.000 PRE H82 H . 0.000 PRE HO72 H . 0.000 PRE 'HO2'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRE C1 C2 single PRE C1 C6 single PRE C1 C7 single PRE C1 C8 single PRE C2 C3 double PRE C2 H2 single PRE C3 C4 single PRE C3 H3 single PRE C4 C5 single PRE C4 O4 single PRE C4 H4 single PRE O4 HO4 single PRE C5 C6 double PRE C5 H5 single PRE C6 H6 single PRE C7 O71 double PRE C7 O72 single PRE O72 HO72 single PRE C8 'C1'' single PRE C8 H81 single PRE C8 H82 single PRE 'C1'' 'C2'' single PRE 'C1'' 'O1'' double PRE 'C2'' 'O2'1' double PRE 'C2'' 'O2'2' single PRE 'O2'2' 'HO2'' single # data_comp_PRH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRH N1 N . 0.000 PRH C2 C . 0.000 PRH N3 N . 0.000 PRH C4 C . 0.000 PRH C5 C . 0.000 PRH C6 C . 0.000 PRH O6 O . 0.000 PRH N7 N . 1.000 PRH C8 C . 0.000 PRH N9 N . 0.000 PRH C1* C . 0.000 PRH C2* C . 0.000 PRH O2* O . 0.000 PRH C3* C . 0.000 PRH O3* O . 0.000 PRH C4* C . 0.000 PRH O4* O . 0.000 PRH C5* C . 0.000 PRH O5* O . 0.000 PRH HN1 H . 0.000 PRH H2 H . 0.000 PRH H6 H . 0.000 PRH HO6 H . 0.000 PRH HN7 H . 0.000 PRH H8 H . 0.000 PRH H1* H . 0.000 PRH H2* H . 0.000 PRH HO2* H . 0.000 PRH H3* H . 0.000 PRH HO3* H . 0.000 PRH H4* H . 0.000 PRH H5*1 H . 0.000 PRH H5*2 H . 0.000 PRH HO5* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRH N1 C2 single PRH N1 C6 single PRH N1 HN1 single PRH C2 N3 double PRH C2 H2 single PRH N3 C4 single PRH C4 C5 double PRH C4 N9 single PRH C5 C6 single PRH C5 N7 single PRH C6 O6 single PRH C6 H6 single PRH O6 HO6 single PRH N7 C8 double PRH N7 HN7 single PRH C8 N9 single PRH C8 H8 single PRH N9 C1* single PRH C1* C2* single PRH C1* O4* single PRH C1* H1* single PRH C2* C3* single PRH C2* O2* single PRH C2* H2* single PRH O2* HO2* single PRH C3* C4* single PRH C3* O3* single PRH C3* H3* single PRH O3* HO3* single PRH C4* C5* single PRH C4* O4* single PRH C4* H4* single PRH C5* O5* single PRH C5* H5*1 single PRH C5* H5*2 single PRH O5* HO5* single # data_comp_PRL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRL C1 C . 0.000 PRL C2 C . 0.000 PRL C3 C . 0.000 PRL C4 C . 0.000 PRL C5 C . 0.000 PRL C6 C . 0.000 PRL C7 C . 0.000 PRL C8 C . 0.000 PRL C9 C . 0.000 PRL N10 N . 0.000 PRL C11 C . 0.000 PRL C12 C . 0.000 PRL C13 C . 0.000 PRL C14 C . 0.000 PRL N15 N . 0.000 PRL N16 N . 0.000 PRL H1 H . 0.000 PRL H2 H . 0.000 PRL H4 H . 0.000 PRL H5 H . 0.000 PRL H7 H . 0.000 PRL H8 H . 0.000 PRL H9 H . 0.000 PRL HNF1 H . 0.000 PRL HNF2 H . 0.000 PRL HNG1 H . 0.000 PRL HNG2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRL C1 C2 double PRL C1 C13 single PRL C1 H1 single PRL C2 C3 single PRL C2 H2 single PRL C3 C4 double PRL C3 N15 single PRL C4 C11 single PRL C4 H4 single PRL C5 C6 double PRL C5 C14 single PRL C5 H5 single PRL C6 C7 single PRL C6 N16 single PRL C7 C8 double PRL C7 H7 single PRL C8 C12 single PRL C8 H8 single PRL C9 C12 double PRL C9 C13 single PRL C9 H9 single PRL N10 C11 single PRL N10 C14 double PRL C11 C13 double PRL C12 C14 single PRL N15 HNF1 single PRL N15 HNF2 single PRL N16 HNG1 single PRL N16 HNG2 single # data_comp_PRN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRN N1 N . 0.000 PRN C2 C . 0.000 PRN N3 N . 0.000 PRN C4 C . 0.000 PRN C5 C . 0.000 PRN C6 C . 0.000 PRN N7 N . 0.000 PRN C8 C . 0.000 PRN N9 N . 0.000 PRN C1* C . 0.000 PRN C2* C . 0.000 PRN C3* C . 0.000 PRN O3* O . 0.000 PRN C4* C . 0.000 PRN O4* O . 0.000 PRN C5* C . 0.000 PRN O5* O . 0.000 PRN P P . 0.000 PRN O1P O . 0.000 PRN O2P O . 0.000 PRN O3P O . 0.000 PRN H2 H . 0.000 PRN H6 H . 0.000 PRN H8 H . 0.000 PRN H1* H . 0.000 PRN H2*1 H . 0.000 PRN H2*2 H . 0.000 PRN H3* H . 0.000 PRN H4* H . 0.000 PRN H5*1 H . 0.000 PRN H5*2 H . 0.000 PRN HO3* H . 0.000 PRN HOP2 H . 0.000 PRN HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRN N1 C2 single PRN N1 C6 double PRN C2 N3 double PRN C2 H2 single PRN N3 C4 single PRN C4 C5 double PRN C4 N9 single PRN C5 C6 single PRN C5 N7 single PRN C6 H6 single PRN N7 C8 double PRN C8 N9 single PRN C8 H8 single PRN N9 C1* single PRN C1* C2* single PRN C1* O4* single PRN C1* H1* single PRN C2* C3* single PRN C2* H2*1 single PRN C2* H2*2 single PRN C3* C4* single PRN C3* O3* single PRN C3* H3* single PRN O3* HO3* single PRN C4* C5* single PRN C4* O4* single PRN C4* H4* single PRN C5* O5* single PRN C5* H5*1 single PRN C5* H5*2 single PRN O5* P single PRN P O1P double PRN P O2P single PRN P O3P single PRN O2P HOP2 single PRN O3P HOP3 single # data_comp_PRP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRP C1 C . 0.000 PRP C2 C . 0.000 PRP C3 C . 0.000 PRP C4 C . 0.000 PRP C5 C . 0.000 PRP O1 O . 0.000 PRP O2 O . 0.000 PRP O3 O . 0.000 PRP O4 O . 0.000 PRP O5 O . 0.000 PRP P P . 0.000 PRP O1P O . 0.000 PRP O2P O . 0.000 PRP O3P O . 0.000 PRP PA P . 0.000 PRP O1A O . 0.000 PRP O2A O . 0.000 PRP O3A O . 0.000 PRP PB P . 0.000 PRP O1B O . 0.000 PRP O2B O . 0.000 PRP O3B O . 0.000 PRP H1 H . 0.000 PRP H2 H . 0.000 PRP H3 H . 0.000 PRP H4 H . 0.000 PRP H51 H . 0.000 PRP H52 H . 0.000 PRP HO2 H . 0.000 PRP HO3 H . 0.000 PRP HOP2 H . 0.000 PRP HOP3 H . 0.000 PRP HOA2 H . 0.000 PRP HOB2 H . 0.000 PRP HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRP C1 C2 single PRP C1 O1 single PRP C1 O4 single PRP C1 H1 single PRP C2 C3 single PRP C2 O2 single PRP C2 H2 single PRP C3 C4 single PRP C3 O3 single PRP C3 H3 single PRP C4 C5 single PRP C4 O4 single PRP C4 H4 single PRP C5 O5 single PRP C5 H51 single PRP C5 H52 single PRP O1 PA single PRP O2 HO2 single PRP O3 HO3 single PRP O5 P single PRP P O1P double PRP P O2P single PRP P O3P single PRP O2P HOP2 single PRP O3P HOP3 single PRP PA O1A double PRP PA O2A single PRP PA O3A single PRP O2A HOA2 single PRP O3A PB single PRP PB O1B double PRP PB O2B single PRP PB O3B single PRP O2B HOB2 single PRP O3B HOB3 single # data_comp_PRR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRR N N . 0.000 PRR CA C . 0.000 PRR C C . 0.000 PRR O O . 0.000 PRR N1 N . 1.000 PRR C2 C . 0.000 PRR C3 C . 0.000 PRR C4 C . 0.000 PRR C5 C . 0.000 PRR C8 C . 0.000 PRR C9 C . 0.000 PRR C10 C . 0.000 PRR OXT O . 0.000 PRR H H . 0.000 PRR HN2 H . 0.000 PRR HA H . 0.000 PRR H2 H . 0.000 PRR H3 H . 0.000 PRR H4 H . 0.000 PRR H51 H . 0.000 PRR H52 H . 0.000 PRR H9 H . 0.000 PRR H101 H . 0.000 PRR H102 H . 0.000 PRR H103 H . 0.000 PRR HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRR N CA single PRR N H single PRR N HN2 single PRR CA C single PRR CA C5 single PRR CA HA single PRR C O double PRR C OXT single PRR N1 C2 single PRR N1 C9 double PRR N1 C10 single PRR C2 C3 double PRR C2 H2 single PRR C3 C4 single PRR C3 H3 single PRR C4 C8 double PRR C4 H4 single PRR C5 C8 single PRR C5 H51 single PRR C5 H52 single PRR C8 C9 single PRR C9 H9 single PRR C10 H101 single PRR C10 H102 single PRR C10 H103 single PRR OXT HXT single # data_comp_PRS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRS N N . 0.000 PRS CD C . 0.000 PRS CA C . 0.000 PRS CB C . 0.000 PRS SG S . 0.000 PRS C C . 0.000 PRS O O . 0.000 PRS OXT O . 0.000 PRS HN H . 0.000 PRS HD1 H . 0.000 PRS HD2 H . 0.000 PRS HA H . 0.000 PRS HB1 H . 0.000 PRS HB2 H . 0.000 PRS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PRS N CD single PRS N CA single PRS N HN single PRS CD SG single PRS CD HD1 single PRS CD HD2 single PRS CA CB single PRS CA C single PRS CA HA single PRS CB SG single PRS CB HB1 single PRS CB HB2 single PRS C O double PRS C OXT single PRS OXT HXT single # data_comp_PSA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PSA N N . 0.000 PSA CA C . 0.000 PSA CB C . 0.000 PSA CG C . 0.000 PSA CD1 C . 0.000 PSA CD2 C . 0.000 PSA CE1 C . 0.000 PSA CE2 C . 0.000 PSA CZ C . 0.000 PSA CH C . 0.000 PSA OH O . 0.000 PSA CM C . 0.000 PSA C C . 0.000 PSA O O . 0.000 PSA OXT O . 0.000 PSA HN1 H . 0.000 PSA HN2 H . 0.000 PSA HA H . 0.000 PSA HB1 H . 0.000 PSA HB2 H . 0.000 PSA HD1 H . 0.000 PSA HD2 H . 0.000 PSA HE1 H . 0.000 PSA HE2 H . 0.000 PSA HZ H . 0.000 PSA HC H . 0.000 PSA HH H . 0.000 PSA HM1 H . 0.000 PSA HM2 H . 0.000 PSA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PSA N CA single PSA N HN1 single PSA N HN2 single PSA CA CB single PSA CA CH single PSA CA HA single PSA CB CG single PSA CB HB1 single PSA CB HB2 single PSA CG CD1 double PSA CG CD2 single PSA CD1 CE1 single PSA CD1 HD1 single PSA CD2 CE2 double PSA CD2 HD2 single PSA CE1 CZ double PSA CE1 HE1 single PSA CE2 CZ single PSA CE2 HE2 single PSA CZ HZ single PSA CH CM single PSA CH OH single PSA CH HC single PSA OH HH single PSA CM C single PSA CM HM1 single PSA CM HM2 single PSA C O double PSA C OXT single PSA OXT HXT single # data_comp_PSE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PSE N2 N . 0.000 PSE C2 C . 0.000 PSE C1 C . 0.000 PSE O1 O . 0.000 PSE C3 C . 0.000 PSE O1P O . 0.000 PSE O2P O . 0.000 PSE O3P O . 0.000 PSE O4P O . 0.000 PSE P P . 0.000 PSE HN21 H . 0.000 PSE HN22 H . 0.000 PSE H2 H . 0.000 PSE H11 H . 0.000 PSE H12 H . 0.000 PSE HO1 H . 0.000 PSE H31 H . 0.000 PSE H32 H . 0.000 PSE HO3 H . 0.000 PSE HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PSE N2 C2 single PSE N2 HN21 single PSE N2 HN22 single PSE C2 C1 single PSE C2 C3 single PSE C2 H2 single PSE C1 O1 single PSE C1 H11 single PSE C1 H12 single PSE O1 HO1 single PSE C3 O1P single PSE C3 H31 single PSE C3 H32 single PSE O1P P single PSE O2P P double PSE O3P P single PSE O3P HO3 single PSE O4P P single PSE O4P HO4 single # data_comp_PSF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PSF O2 O . 0.000 PSF O1 O . 0.000 PSF P P . 0.000 PSF O4 O . 0.000 PSF O3 O . 0.000 PSF C2 C . 0.000 PSF C3 C . 0.000 PSF O11 O . 0.000 PSF O12 O . 0.000 PSF C1 C . 0.000 PSF C4 C . 0.000 PSF C5 C . 0.000 PSF O51 O . 0.000 PSF O52 O . 0.000 PSF C6 C . 0.000 PSF C7 C . 0.000 PSF C13 C . 0.000 PSF C14 C . 0.000 PSF C15 C . 0.000 PSF N N . 0.000 PSF CA C . 0.000 PSF CB C . 0.000 PSF C C . 0.000 PSF OT1 O . 0.000 PSF OT2 O . 0.000 PSF C8 C . 0.000 PSF C9 C . 0.000 PSF C10 C . 0.000 PSF C16 C . 0.000 PSF C17 C . 0.000 PSF HXT H . 0.000 PSF HA H . 0.000 PSF H1 H . 0.000 PSF H2 H . 0.000 PSF HB1 H . 0.000 PSF HB2 H . 0.000 PSF HO3 H . 0.000 PSF H21 H . 0.000 PSF H22 H . 0.000 PSF H31 H . 0.000 PSF H41 H . 0.000 PSF H42 H . 0.000 PSF H61 H . 0.000 PSF H62 H . 0.000 PSF H71 H . 0.000 PSF H72 H . 0.000 PSF H131 H . 0.000 PSF H132 H . 0.000 PSF H141 H . 0.000 PSF H142 H . 0.000 PSF H151 H . 0.000 PSF H152 H . 0.000 PSF H81 H . 0.000 PSF H82 H . 0.000 PSF H91 H . 0.000 PSF H92 H . 0.000 PSF H101 H . 0.000 PSF H102 H . 0.000 PSF H103 H . 0.000 PSF H161 H . 0.000 PSF H162 H . 0.000 PSF H171 H . 0.000 PSF H172 H . 0.000 PSF H173 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PSF O2 P single PSF O2 C2 single PSF O1 P single PSF O1 CB single PSF P O4 double PSF P O3 single PSF O3 HO3 single PSF C2 C3 single PSF C2 H21 single PSF C2 H22 single PSF C3 O11 single PSF C3 C4 single PSF C3 H31 single PSF O11 C1 single PSF O12 C1 double PSF C1 C13 single PSF C4 O52 single PSF C4 H41 single PSF C4 H42 single PSF C5 O51 double PSF C5 O52 single PSF C5 C6 single PSF C6 C7 single PSF C6 H61 single PSF C6 H62 single PSF C7 H71 single PSF C7 H72 single PSF C7 C8 single PSF C13 C14 single PSF C13 H131 single PSF C13 H132 single PSF C14 C15 single PSF C14 H141 single PSF C14 H142 single PSF C15 H151 single PSF C15 H152 single PSF C15 C16 single PSF N CA single PSF N H1 single PSF N H2 single PSF CA CB single PSF CA C single PSF CA HA single PSF CB HB1 single PSF CB HB2 single PSF C OT1 double PSF C OT2 single PSF OT2 HXT single PSF C8 C9 single PSF C8 H81 single PSF C8 H82 single PSF C9 C10 single PSF C9 H91 single PSF C9 H92 single PSF C10 H101 single PSF C10 H102 single PSF C10 H103 single PSF C16 C17 single PSF C16 H161 single PSF C16 H162 single PSF C17 H171 single PSF C17 H172 single PSF C17 H173 single # data_comp_PSI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PSI CB1 C . 0.000 PSI C1 C . 0.000 PSI N4 N . 0.000 PSI C2 C . 0.000 PSI O3 O . 0.000 PSI N12 N . 0.000 PSI CA1 C . 0.000 PSI CB3 C . 0.000 PSI C15 C . 0.000 PSI O16 O . 0.000 PSI N22 N . 0.000 PSI CA2 C . 0.000 PSI CB2 C . 0.000 PSI CG2 C . 0.000 PSI CD1 C . 0.000 PSI CD2 C . 0.000 PSI CE1 C . 0.000 PSI CE2 C . 0.000 PSI CZ3 C . 0.000 PSI C31 C . 0.000 PSI O32 O . 0.000 PSI C44 C . 0.000 PSI CA4 C . 0.000 PSI C46 C . 0.000 PSI O47 O . 0.000 PSI N52 N . 0.000 PSI CA5 C . 0.000 PSI CB5 C . 0.000 PSI CG6 C . 0.000 PSI CG5 C . 0.000 PSI C57 C . 0.000 PSI O58 O . 0.000 PSI N68 N . 0.000 PSI CA6 C . 0.000 PSI CB7 C . 0.000 PSI CG8 C . 0.000 PSI CG7 C . 0.000 PSI C73 C . 0.000 PSI OT7 O . 0.000 PSI OXT O . 0.000 PSI C76 C . 0.000 PSI HB11 H . 0.000 PSI HB12 H . 0.000 PSI HB13 H . 0.000 PSI H1 H . 0.000 PSI HN41 H . 0.000 PSI HN42 H . 0.000 PSI H12 H . 0.000 PSI HA1 H . 0.000 PSI HB31 H . 0.000 PSI HB32 H . 0.000 PSI HB33 H . 0.000 PSI H22 H . 0.000 PSI HA2 H . 0.000 PSI HB21 H . 0.000 PSI HB22 H . 0.000 PSI HD1 H . 0.000 PSI HD2 H . 0.000 PSI HE1 H . 0.000 PSI HE2 H . 0.000 PSI HZ3 H . 0.000 PSI H31 H . 0.000 PSI H32 H . 0.000 PSI H441 H . 0.000 PSI H442 H . 0.000 PSI HA41 H . 0.000 PSI HA42 H . 0.000 PSI H52 H . 0.000 PSI HA5 H . 0.000 PSI HB5 H . 0.000 PSI HG61 H . 0.000 PSI HG62 H . 0.000 PSI HG63 H . 0.000 PSI HG51 H . 0.000 PSI HG52 H . 0.000 PSI HG53 H . 0.000 PSI H68 H . 0.000 PSI HA6 H . 0.000 PSI HB7 H . 0.000 PSI HG81 H . 0.000 PSI HG82 H . 0.000 PSI HG83 H . 0.000 PSI HG71 H . 0.000 PSI HG72 H . 0.000 PSI HG73 H . 0.000 PSI H761 H . 0.000 PSI H762 H . 0.000 PSI H763 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PSI CB1 C1 single PSI CB1 HB11 single PSI CB1 HB12 single PSI CB1 HB13 single PSI C1 C2 single PSI C1 N4 single PSI C1 H1 single PSI N4 HN41 single PSI N4 HN42 single PSI C2 O3 double PSI C2 N12 single PSI N12 CA1 single PSI N12 H12 single PSI CA1 C15 single PSI CA1 CB3 single PSI CA1 HA1 single PSI CB3 HB31 single PSI CB3 HB32 single PSI CB3 HB33 single PSI C15 O16 double PSI C15 N22 single PSI N22 CA2 single PSI N22 H22 single PSI CA2 CB2 single PSI CA2 C31 single PSI CA2 HA2 single PSI CB2 CG2 single PSI CB2 HB21 single PSI CB2 HB22 single PSI CG2 CD2 double PSI CG2 CD1 single PSI CD1 CE1 double PSI CD1 HD1 single PSI CD2 CE2 single PSI CD2 HD2 single PSI CE1 CZ3 single PSI CE1 HE1 single PSI CE2 CZ3 double PSI CE2 HE2 single PSI CZ3 HZ3 single PSI C31 O32 single PSI C31 C44 single PSI C31 H31 single PSI O32 H32 single PSI C44 CA4 single PSI C44 H441 single PSI C44 H442 single PSI CA4 C46 single PSI CA4 HA41 single PSI CA4 HA42 single PSI C46 O47 double PSI C46 N52 single PSI N52 CA5 single PSI N52 H52 single PSI CA5 CB5 single PSI CA5 C57 single PSI CA5 HA5 single PSI CB5 CG6 single PSI CB5 CG5 single PSI CB5 HB5 single PSI CG6 HG61 single PSI CG6 HG62 single PSI CG6 HG63 single PSI CG5 HG51 single PSI CG5 HG52 single PSI CG5 HG53 single PSI C57 O58 double PSI C57 N68 single PSI N68 CA6 single PSI N68 H68 single PSI CA6 CB7 single PSI CA6 C73 single PSI CA6 HA6 single PSI CB7 CG7 single PSI CB7 CG8 single PSI CB7 HB7 single PSI CG8 HG81 single PSI CG8 HG82 single PSI CG8 HG83 single PSI CG7 HG71 single PSI CG7 HG72 single PSI CG7 HG73 single PSI C73 OXT double PSI C73 OT7 single PSI OT7 C76 single PSI C76 H761 single PSI C76 H762 single PSI C76 H763 single # data_comp_PSO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PSO O1 O . 0.000 PSO C2 C . 0.000 PSO C3 C . 0.000 PSO C4 C . 0.000 PSO C5 C . 0.000 PSO C6 C . 0.000 PSO C7 C . 0.000 PSO C8 C . 0.000 PSO C9 C . 0.000 PSO C10 C . 0.000 PSO 'C4'' C . 0.000 PSO 'C5'' C . 0.000 PSO 'O6'' O . 0.000 PSO O11 O . 0.000 PSO C12 C . 0.000 PSO C13 C . 0.000 PSO O14 O . 0.000 PSO C15 C . 0.000 PSO C16 C . 0.000 PSO H3 H . 0.000 PSO H5 H . 0.000 PSO H121 H . 0.000 PSO H122 H . 0.000 PSO H123 H . 0.000 PSO H131 H . 0.000 PSO H132 H . 0.000 PSO H14 H . 0.000 PSO H151 H . 0.000 PSO H152 H . 0.000 PSO H153 H . 0.000 PSO H161 H . 0.000 PSO H162 H . 0.000 PSO H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PSO O1 C2 single PSO O1 C9 single PSO C2 C3 single PSO C2 O11 double PSO C3 C4 double PSO C3 H3 single PSO C4 C10 single PSO C4 C12 single PSO C5 C6 double PSO C5 C10 single PSO C5 H5 single PSO C6 C7 single PSO C6 'C4'' single PSO C7 C8 double PSO C7 'O6'' single PSO C8 C9 single PSO C8 C16 single PSO C9 C10 double PSO 'C4'' 'C5'' double PSO 'C4'' C13 single PSO 'C5'' 'O6'' single PSO 'C5'' C15 single PSO C12 H121 single PSO C12 H122 single PSO C12 H123 single PSO C13 O14 single PSO C13 H131 single PSO C13 H132 single PSO O14 H14 single PSO C15 H151 single PSO C15 H152 single PSO C15 H153 single PSO C16 H161 single PSO C16 H162 single PSO C16 H163 single # data_comp_PSS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PSS C1 C . 0.000 PSS C2 C . 0.000 PSS N N . 0.000 PSS C3 C . 0.000 PSS C C . 0.000 PSS O O . 0.000 PSS 'C'' C . 0.000 PSS 'C1'' C . 0.000 PSS 'C2'' C . 0.000 PSS 'C3'' C . 0.000 PSS 'C4'' C . 0.000 PSS 'C5'' C . 0.000 PSS 'C6'' C . 0.000 PSS H11 H . 0.000 PSS H12 H . 0.000 PSS H21 H . 0.000 PSS H22 H . 0.000 PSS H23 H . 0.000 PSS HN H . 0.000 PSS H3 H . 0.000 PSS 'H'1' H . 0.000 PSS 'H'2' H . 0.000 PSS 'H2'' H . 0.000 PSS 'H3'' H . 0.000 PSS 'H4'' H . 0.000 PSS 'H5'' H . 0.000 PSS 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PSS C1 C2 single PSS C1 N single PSS C1 H11 single PSS C1 H12 single PSS C2 H21 single PSS C2 H22 single PSS C2 H23 single PSS N C3 single PSS N HN single PSS C3 'C'' single PSS C3 C single PSS C3 H3 single PSS C O double PSS 'C'' 'C1'' single PSS 'C'' 'H'1' single PSS 'C'' 'H'2' single PSS 'C1'' 'C2'' double PSS 'C1'' 'C6'' single PSS 'C2'' 'C3'' single PSS 'C2'' 'H2'' single PSS 'C3'' 'C4'' double PSS 'C3'' 'H3'' single PSS 'C4'' 'C5'' single PSS 'C4'' 'H4'' single PSS 'C5'' 'C6'' double PSS 'C5'' 'H5'' single PSS 'C6'' 'H6'' single # data_comp_PST # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PST P P . 0.000 PST O1P O . 0.000 PST O2P O . 0.000 PST SP S . 0.000 PST O5* O . 0.000 PST C5* C . 0.000 PST C4* C . 0.000 PST O4* O . 0.000 PST C3* C . 0.000 PST O3* O . 0.000 PST C2* C . 0.000 PST C1* C . 0.000 PST N1 N . 0.000 PST C2 C . 0.000 PST O2 O . 0.000 PST N3 N . 0.000 PST C4 C . 0.000 PST O4 O . 0.000 PST C5 C . 0.000 PST C5M C . 0.000 PST C6 C . 0.000 PST HOP1 H . 0.000 PST HOP2 H . 0.000 PST H5*1 H . 0.000 PST H5*2 H . 0.000 PST H4* H . 0.000 PST H3* H . 0.000 PST HO3 H . 0.000 PST H2*1 H . 0.000 PST H2*2 H . 0.000 PST H1* H . 0.000 PST HN3 H . 0.000 PST H5M1 H . 0.000 PST H5M2 H . 0.000 PST H5M3 H . 0.000 PST H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PST P O1P single PST P O2P single PST P SP double PST P O5* single PST O1P HOP1 single PST O2P HOP2 single PST O5* C5* single PST C5* C4* single PST C5* H5*1 single PST C5* H5*2 single PST C4* O4* single PST C4* C3* single PST C4* H4* single PST O4* C1* single PST C3* O3* single PST C3* C2* single PST C3* H3* single PST O3* HO3 single PST C2* C1* single PST C2* H2*1 single PST C2* H2*2 single PST C1* N1 single PST C1* H1* single PST N1 C2 single PST N1 C6 single PST C2 O2 double PST C2 N3 single PST N3 C4 single PST N3 HN3 single PST C4 O4 double PST C4 C5 single PST C5 C5M single PST C5 C6 double PST C5M H5M1 single PST C5M H5M2 single PST C5M H5M3 single PST C6 H6 single # data_comp_PT2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PT2 PT PT . 2.000 PT2 N1 N . 0.000 PT2 C2 C . 0.000 PT2 C3 C . 0.000 PT2 C4 C . 0.000 PT2 C5 C . 0.000 PT2 C6 C . 0.000 PT2 C7 C . 0.000 PT2 C8 C . 0.000 PT2 C9 C . 0.000 PT2 N10 N . 0.000 PT2 C11 C . 0.000 PT2 C12 C . 0.000 PT2 C13 C . 0.000 PT2 C14 C . 0.000 PT2 N15 N . 0.000 PT2 C16 C . 0.000 PT2 C17 C . 0.000 PT2 N18 N . 0.000 PT2 H2 H . 0.000 PT2 H3 H . 0.000 PT2 H4 H . 0.000 PT2 H5 H . 0.000 PT2 H6 H . 0.000 PT2 H7 H . 0.000 PT2 H8 H . 0.000 PT2 H9 H . 0.000 PT2 H15 H . 0.000 PT2 H161 H . 0.000 PT2 H162 H . 0.000 PT2 H171 H . 0.000 PT2 H172 H . 0.000 PT2 H18 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PT2 PT N1 single PT2 PT N10 single PT2 PT N15 single PT2 PT N18 single PT2 N1 C2 double PT2 N1 C11 single PT2 C2 C3 single PT2 C2 H2 single PT2 C3 C4 double PT2 C3 H3 single PT2 C4 C12 single PT2 C4 H4 single PT2 C5 C6 double PT2 C5 C12 single PT2 C5 H5 single PT2 C6 C13 single PT2 C6 H6 single PT2 C7 C8 double PT2 C7 C13 single PT2 C7 H7 single PT2 C8 C9 single PT2 C8 H8 single PT2 C9 N10 double PT2 C9 H9 single PT2 N10 C14 single PT2 C11 C12 double PT2 C11 C14 single PT2 C13 C14 double PT2 N15 C16 single PT2 N15 H15 single PT2 C16 C17 single PT2 C16 H161 single PT2 C16 H162 single PT2 C17 N18 single PT2 C17 H171 single PT2 C17 H172 single PT2 N18 H18 single # data_comp_PTA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTA N N . 0.000 PTA CA C . 0.000 PTA CB C . 0.000 PTA CG C . 0.000 PTA CD1 C . 0.000 PTA CD2 C . 0.000 PTA P P . 0.000 PTA O1P O . 0.000 PTA O2P O . 0.000 PTA CM C . 0.000 PTA C C . 0.000 PTA O O . 0.000 PTA OXT O . 0.000 PTA HN1 H . 0.000 PTA HN2 H . 0.000 PTA HA H . 0.000 PTA HB1 H . 0.000 PTA HB2 H . 0.000 PTA HG H . 0.000 PTA HD11 H . 0.000 PTA HD12 H . 0.000 PTA HD13 H . 0.000 PTA HD21 H . 0.000 PTA HD22 H . 0.000 PTA HD23 H . 0.000 PTA HM1 H . 0.000 PTA HM2 H . 0.000 PTA HOP2 H . 0.000 PTA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PTA N CA single PTA N HN1 single PTA N HN2 single PTA CA CB single PTA CA P single PTA CA HA single PTA CB CG single PTA CB HB1 single PTA CB HB2 single PTA CG CD1 single PTA CG CD2 single PTA CG HG single PTA CD1 HD11 single PTA CD1 HD12 single PTA CD1 HD13 single PTA CD2 HD21 single PTA CD2 HD22 single PTA CD2 HD23 single PTA P CM single PTA P O1P double PTA P O2P single PTA O2P HOP2 single PTA CM C single PTA CM HM1 single PTA CM HM2 single PTA C O double PTA C OXT single PTA OXT HXT single # data_comp_PTE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTE C1 C . 0.000 PTE C2 C . 0.000 PTE C3 C . 0.000 PTE S3 S . 0.000 PTE C4 C . 0.000 PTE S4 S . 0.000 PTE W1 W . 0.000 PTE C5 C . 0.000 PTE N6 N . 0.000 PTE C7 C . 0.000 PTE C8 C . 0.000 PTE O8 O . 0.000 PTE N9 N . 0.000 PTE C10 C . 0.000 PTE N10 N . 0.000 PTE N11 N . 0.000 PTE C12 C . 0.000 PTE N13 N . 0.000 PTE C14 C . 0.000 PTE O2 O . 0.000 PTE C21 C . 0.000 PTE C22 C . 0.000 PTE C23 C . 0.000 PTE S23 S . 0.000 PTE C24 C . 0.000 PTE S24 S . 0.000 PTE C25 C . 0.000 PTE N26 N . 0.000 PTE C27 C . 0.000 PTE C28 C . 0.000 PTE O28 O . 0.000 PTE N29 N . 0.000 PTE C30 C . 0.000 PTE N30 N . 0.000 PTE N31 N . 0.000 PTE C32 C . 0.000 PTE N33 N . 0.000 PTE C34 C . 0.000 PTE O22 O . 0.000 PTE P1 P . 0.000 PTE O1P O . 0.000 PTE O2P O . 0.000 PTE O3P O . 0.000 PTE O4P O . 0.000 PTE P2 P . 0.000 PTE O5P O . 0.000 PTE O6P O . 0.000 PTE O7P O . 0.000 PTE O8P O . 0.000 PTE MG1 MG . 0.000 PTE O1G O . 0.000 PTE O2G O . 0.000 PTE H11 H . 0.000 PTE H12 H . 0.000 PTE H2 H . 0.000 PTE H3 H . 0.000 PTE H5 H . 0.000 PTE H6 H . 0.000 PTE H9 H . 0.000 PTE H101 H . 0.000 PTE H102 H . 0.000 PTE H13 H . 0.000 PTE H14 H . 0.000 PTE H211 H . 0.000 PTE H212 H . 0.000 PTE H22 H . 0.000 PTE H23 H . 0.000 PTE H24 H . 0.000 PTE H25 H . 0.000 PTE H26 H . 0.000 PTE H29 H . 0.000 PTE H301 H . 0.000 PTE H302 H . 0.000 PTE H33 H . 0.000 PTE H34 H . 0.000 PTE HOP2 H . 0.000 PTE HOP6 H . 0.000 PTE HO11 H . 0.000 PTE HO12 H . 0.000 PTE HO21 H . 0.000 PTE HO22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PTE C1 C2 single PTE C1 O4P single PTE C1 H11 single PTE C1 H12 single PTE C2 C3 single PTE C2 O2 single PTE C2 H2 single PTE C3 C4 double PTE C3 S3 single PTE S3 H3 single PTE C4 C5 single PTE C4 S4 single PTE S4 W1 single PTE C5 N6 single PTE C5 C14 single PTE C5 H5 single PTE N6 C7 single PTE N6 H6 single PTE C7 C8 single PTE C7 C12 double PTE C8 N9 single PTE C8 O8 double PTE N9 C10 single PTE N9 H9 single PTE C10 N10 single PTE C10 N11 double PTE N10 H101 single PTE N10 H102 single PTE N11 C12 single PTE C12 N13 single PTE N13 C14 single PTE N13 H13 single PTE C14 O2 single PTE C14 H14 single PTE C21 C22 single PTE C21 O8P single PTE C21 H211 single PTE C21 H212 single PTE C22 C23 single PTE C22 O22 single PTE C22 H22 single PTE C23 C24 double PTE C23 S23 single PTE S23 H23 single PTE C24 C25 single PTE C24 S24 single PTE S24 H24 single PTE C25 N26 single PTE C25 C34 single PTE C25 H25 single PTE N26 C27 single PTE N26 H26 single PTE C27 C28 single PTE C27 C32 double PTE C28 N29 single PTE C28 O28 double PTE N29 C30 single PTE N29 H29 single PTE C30 N30 single PTE C30 N31 double PTE N30 H301 single PTE N30 H302 single PTE N31 C32 single PTE C32 N33 single PTE N33 C34 single PTE N33 H33 single PTE C34 O22 single PTE C34 H34 single PTE P1 O1P single PTE P1 O2P single PTE P1 O3P double PTE P1 O4P single PTE O1P MG1 single PTE O2P HOP2 single PTE P2 O5P single PTE P2 O6P single PTE P2 O7P double PTE P2 O8P single PTE O5P MG1 single PTE O6P HOP6 single PTE MG1 O1G single PTE MG1 O2G single PTE O1G HO11 single PTE O1G HO12 single PTE O2G HO21 single PTE O2G HO22 single # data_comp_PTH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTH N N . 0.000 PTH CA C . 0.000 PTH C C . 0.000 PTH O O . 0.000 PTH OXT O . 0.000 PTH CB C . 0.000 PTH CG C . 0.000 PTH CD1 C . 0.000 PTH CD2 C . 0.000 PTH CE1 C . 0.000 PTH CE2 C . 0.000 PTH CZ C . 0.000 PTH CF C . 0.000 PTH OH O . 0.000 PTH P P . 0.000 PTH O1P O . 0.000 PTH O2P O . 0.000 PTH O3P O . 0.000 PTH OF O . 0.000 PTH HN1 H . 0.000 PTH HN2 H . 0.000 PTH HA H . 0.000 PTH HB1 H . 0.000 PTH HB2 H . 0.000 PTH HD1 H . 0.000 PTH HD2 H . 0.000 PTH HF1 H . 0.000 PTH HF2 H . 0.000 PTH HOF H . 0.000 PTH HE2 H . 0.000 PTH HXT H . 0.000 PTH PHO2 H . 0.000 PTH PHO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PTH N CA single PTH N HN1 single PTH N HN2 single PTH CA CB single PTH CA C single PTH CA HA single PTH C O double PTH C OXT single PTH OXT HXT single PTH CB CG single PTH CB HB1 single PTH CB HB2 single PTH CG CD1 double PTH CG CD2 single PTH CD1 CE1 single PTH CD1 HD1 single PTH CD2 CE2 double PTH CD2 HD2 single PTH CE1 CZ double PTH CE1 CF single PTH CE2 CZ single PTH CE2 HE2 single PTH CZ OH single PTH CF OF single PTH CF HF1 single PTH CF HF2 single PTH OH P single PTH P O1P double PTH P O2P single PTH P O3P single PTH O2P PHO2 single PTH O3P PHO3 single PTH OF HOF single # data_comp_PTN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTN PT PT . 2.000 PTN N1 N . 0.000 PTN N2 N . 0.000 PTN N3 N . 0.000 PTN H11 H . 0.000 PTN H12 H . 0.000 PTN H13 H . 0.000 PTN H21 H . 0.000 PTN H22 H . 0.000 PTN H23 H . 0.000 PTN H31 H . 0.000 PTN H32 H . 0.000 PTN H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PTN PT N1 single PTN PT N2 single PTN PT N3 single PTN N1 H11 single PTN N1 H12 single PTN N1 H13 single PTN N2 H21 single PTN N2 H22 single PTN N2 H23 single PTN N3 H31 single PTN N3 H32 single PTN N3 H33 single # data_comp_PTO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTO C1 C . 0.000 PTO C2 C . 0.000 PTO C3 C . 0.000 PTO C4 C . 0.000 PTO C5 C . 0.000 PTO C6 C . 0.000 PTO C7 C . 0.000 PTO N8 N . 0.000 PTO C9 C . 0.000 PTO O3 O . 0.000 PTO H1 H . 0.000 PTO H21 H . 0.000 PTO H22 H . 0.000 PTO H3 H . 0.000 PTO H41 H . 0.000 PTO H42 H . 0.000 PTO H5 H . 0.000 PTO H61 H . 0.000 PTO H62 H . 0.000 PTO H71 H . 0.000 PTO H72 H . 0.000 PTO H91 H . 0.000 PTO H92 H . 0.000 PTO H93 H . 0.000 PTO HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PTO C1 C2 single PTO C1 C7 single PTO C1 N8 single PTO C1 H1 single PTO C2 C3 single PTO C2 H21 single PTO C2 H22 single PTO C3 C4 single PTO C3 O3 single PTO C3 H3 single PTO C4 C5 single PTO C4 H41 single PTO C4 H42 single PTO C5 C6 single PTO C5 N8 single PTO C5 H5 single PTO C6 C7 single PTO C6 H61 single PTO C6 H62 single PTO C7 H71 single PTO C7 H72 single PTO N8 C9 single PTO C9 H91 single PTO C9 H92 single PTO C9 H93 single PTO O3 HO3 single # data_comp_PTP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTP N1 N . 0.000 PTP C2 C . 0.000 PTP O2 O . 0.000 PTP N3 N . 0.000 PTP C4 C . 0.000 PTP O4 O . 0.000 PTP C5 C . 0.000 PTP C5M C . 0.000 PTP C6 C . 0.000 PTP C1* C . 0.000 PTP C2* C . 0.000 PTP C3* C . 0.000 PTP O3* O . 0.000 PTP P3* P . 0.000 PTP O13 O . 0.000 PTP O23 O . 0.000 PTP O33 O . 0.000 PTP C4* C . 0.000 PTP O4* O . 0.000 PTP C5* C . 0.000 PTP O5* O . 0.000 PTP P5* P . 0.000 PTP O15 O . 0.000 PTP O25 O . 0.000 PTP O35 O . 0.000 PTP HN3 H . 0.000 PTP H5M1 H . 0.000 PTP H5M2 H . 0.000 PTP H5M3 H . 0.000 PTP H6 H . 0.000 PTP H1* H . 0.000 PTP H2*1 H . 0.000 PTP H2*2 H . 0.000 PTP H3* H . 0.000 PTP H23 H . 0.000 PTP H33 H . 0.000 PTP H4* H . 0.000 PTP H5*1 H . 0.000 PTP H5*2 H . 0.000 PTP H25 H . 0.000 PTP H35 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PTP N1 C2 single PTP N1 C1* single PTP N1 C6 single PTP C2 N3 single PTP C2 O2 double PTP N3 C4 single PTP N3 HN3 single PTP C4 O4 double PTP C4 C5 single PTP C5 C5M single PTP C5 C6 double PTP C5M H5M1 single PTP C5M H5M2 single PTP C5M H5M3 single PTP C6 H6 single PTP C1* C2* single PTP C1* O4* single PTP C1* H1* single PTP C2* C3* single PTP C2* H2*1 single PTP C2* H2*2 single PTP C3* O3* single PTP C3* C4* single PTP C3* H3* single PTP O3* P3* single PTP P3* O13 double PTP P3* O23 single PTP P3* O33 single PTP O23 H23 single PTP O33 H33 single PTP C4* O4* single PTP C4* C5* single PTP C4* H4* single PTP C5* O5* single PTP C5* H5*1 single PTP C5* H5*2 single PTP O5* P5* single PTP P5* O15 double PTP P5* O25 single PTP P5* O35 single PTP O25 H25 single PTP O35 H35 single # data_comp_PTS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTS S1 S . 0.000 PTS C2 C . 0.000 PTS C3 C . 0.000 PTS C4 C . 0.000 PTS C5 C . 0.000 PTS C6 C . 0.000 PTS C7 C . 0.000 PTS S8 S . 0.000 PTS C9 C . 0.000 PTS S10 S . 0.000 PTS O11 O . 0.000 PTS O12 O . 0.000 PTS N13 N . 0.000 PTS N14 N . 0.000 PTS C15 C . 0.000 PTS O16 O . 0.000 PTS O17 O . 0.000 PTS H3 H . 0.000 PTS H5 H . 0.000 PTS H61 H . 0.000 PTS H62 H . 0.000 PTS H7 H . 0.000 PTS HN31 H . 0.000 PTS HN32 H . 0.000 PTS HN41 H . 0.000 PTS HN42 H . 0.000 PTS H151 H . 0.000 PTS H152 H . 0.000 PTS H153 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PTS S1 C2 single PTS S1 C9 single PTS C2 C3 double PTS C2 S10 single PTS C3 C4 single PTS C3 H3 single PTS C4 C5 single PTS C4 C9 double PTS C5 C6 single PTS C5 N14 single PTS C5 H5 single PTS C6 C7 single PTS C6 H61 single PTS C6 H62 single PTS C7 S8 single PTS C7 C15 single PTS C7 H7 single PTS S8 C9 single PTS S8 O16 double PTS S8 O17 double PTS S10 O11 double PTS S10 O12 double PTS S10 N13 single PTS N13 HN31 single PTS N13 HN32 single PTS N14 HN41 single PTS N14 HN42 single PTS C15 H151 single PTS C15 H152 single PTS C15 H153 single # data_comp_PTT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTT C1 C . 0.000 PTT C2 C . 0.000 PTT C3 C . 0.000 PTT S3 S . 0.000 PTT C4 C . 0.000 PTT S4 S . 0.000 PTT W1 W . 0.000 PTT C5 C . 0.000 PTT N6 N . 0.000 PTT C7 C . 0.000 PTT C8 C . 0.000 PTT O8 O . 0.000 PTT N9 N . 0.000 PTT C10 C . 0.000 PTT N10 N . 0.000 PTT N11 N . 0.000 PTT C12 C . 0.000 PTT N13 N . 0.000 PTT C14 C . 0.000 PTT O2 O . 0.000 PTT C21 C . 0.000 PTT C22 C . 0.000 PTT C23 C . 0.000 PTT S23 S . 0.000 PTT C24 C . 0.000 PTT S24 S . 0.000 PTT C25 C . 0.000 PTT N26 N . 0.000 PTT C27 C . 0.000 PTT C28 C . 0.000 PTT O28 O . 0.000 PTT N29 N . 0.000 PTT C30 C . 0.000 PTT N30 N . 0.000 PTT N31 N . 0.000 PTT C32 C . 0.000 PTT N33 N . 0.000 PTT C34 C . 0.000 PTT O22 O . 0.000 PTT P1 P . 0.000 PTT P2 P . 0.000 PTT MG1 MG . 0.000 PTT CA1 C . 0.000 PTT O1P O . 0.000 PTT O2P O . 0.000 PTT O3P O . 0.000 PTT O4P O . 0.000 PTT O5P O . 0.000 PTT O6P O . 0.000 PTT O7P O . 0.000 PTT O8P O . 0.000 PTT OX1 O . 0.000 PTT H1 H . 0.000 PTT H2 H . 0.000 PTT H5 H . 0.000 PTT HN6 H . 0.000 PTT HA11 H . 0.000 PTT HA12 H . 0.000 PTT HA13 H . 0.000 PTT H101 H . 0.000 PTT H102 H . 0.000 PTT H13 H . 0.000 PTT H14 H . 0.000 PTT H21 H . 0.000 PTT H22 H . 0.000 PTT H25 H . 0.000 PTT H26 H . 0.000 PTT H29 H . 0.000 PTT H301 H . 0.000 PTT H302 H . 0.000 PTT H33 H . 0.000 PTT H34 H . 0.000 PTT HOP3 H . 0.000 PTT HOP7 H . 0.000 PTT HX1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PTT C1 C2 single PTT C1 P1 single PTT C1 O4P single PTT C1 H1 single PTT C2 C3 single PTT C2 O2 single PTT C2 H2 single PTT C3 S3 single PTT C3 C4 double PTT S3 W1 single PTT C4 S4 single PTT C4 C5 single PTT S4 W1 single PTT W1 S23 single PTT W1 S24 single PTT W1 OX1 single PTT C5 N6 single PTT C5 C14 single PTT C5 H5 single PTT N6 C7 single PTT N6 HN6 single PTT C7 C8 single PTT C7 C12 double PTT C8 O8 single PTT C8 N9 double PTT O8 CA1 single PTT N9 C10 single PTT C10 N10 single PTT C10 N11 double PTT N10 H101 single PTT N10 H102 single PTT N11 C12 single PTT C12 N13 single PTT N13 C14 single PTT N13 H13 single PTT C14 O2 single PTT C14 H14 single PTT C21 C22 single PTT C21 P2 single PTT C21 O8P single PTT C21 H21 single PTT C22 C23 single PTT C22 O22 single PTT C22 H22 single PTT C23 S23 single PTT C23 C24 double PTT C24 S24 single PTT C24 C25 single PTT C25 N26 single PTT C25 C34 single PTT C25 H25 single PTT N26 C27 single PTT N26 H26 single PTT C27 C28 single PTT C27 C32 double PTT C28 O28 double PTT C28 N29 single PTT N29 C30 single PTT N29 H29 single PTT C30 N30 single PTT C30 N31 double PTT N30 H301 single PTT N30 H302 single PTT N31 C32 single PTT C32 N33 single PTT N33 C34 single PTT N33 H33 single PTT C34 O22 single PTT C34 H34 single PTT P1 O1P single PTT P1 O2P double PTT P1 O3P single PTT P1 O4P single PTT P2 O5P single PTT P2 O6P double PTT P2 O7P single PTT P2 O8P single PTT MG1 O1P single PTT MG1 O5P single PTT CA1 HA11 single PTT CA1 HA12 single PTT CA1 HA13 single PTT O3P HOP3 single PTT O7P HOP7 single PTT OX1 HX1 single # ------------------------------------------------------