# ------------------------------------------------ # # --- 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 DAV DAV 'DELTA-AMINO VALERIC ACID ' non-polymer 20 8 M DBA DBA '(2,6-DIMETHYL-PHENOXY)-ACETIC ACID ' non-polymer 25 13 M DBG DBG 'ACID-GUANYLATE ' non-polymer 74 47 M DBV DBV '15,16-DIHYDROBILIVERDIN ' non-polymer 79 43 M DBY DBY '3,5 DIBROMOTYROSINE ' non-polymer 24 15 M DCA DCA 'DESULFO-COENZYME A ' non-polymer 83 47 M DCB DCB '2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-B' non-polymer 58 35 M DCF DCF '2"-DEOXYCOFORMYCIN ' non-polymer 35 19 M DCG DCG '2"-DEOXY-GUANOSINE-5"-MONOPHOSPHATE ' non-polymer 37 23 M DCH DCH '3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-' non-polymer 63 32 M DCI DCI '2-METHYL-BUTYLAMINE ' non-polymer 19 6 M DCM DCM '2"-DEOXYCYTIDINE-5"-MONOPHOSPHATE ' non-polymer 34 20 M DCP DCP '2"-DEOXYCYTIDINE-5"-TRIPHOSPHATE ' non-polymer 44 28 M DCS DCS 'D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 38 22 M DCY DCY 'D-CYSTEINE ' non-polymer 14 7 M DDA DDA '2,6-DIDEOXY-BETA-D-GLUCOSE ' non-polymer 22 10 M DDB DDB '3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRA' non-polymer 25 11 M DDG DDG '2",3"-DIDEOXY-GUANOSINE-5"-MONOPHOSP' non-polymer 36 22 M DDH DDH '[7,12-DEACETYL-3,8,13,17-TETRAMETHYL' non-polymer 77 45 M DDL DDL '2,6-DIDEOXY-BETA-D-GALACTOSE ' non-polymer 22 10 M DDU DDU '2"-5'DIDEOXYURIDINE ' non-polymer 27 15 M DEB DEB '6-DEOXYERYTHRONOLIDE B ' non-polymer 65 27 M DEC DEC 'SEBACIC ACID ' non-polymer 32 14 M DEN DEN 'INDENE ' non-polymer 17 9 M DEP DEP 'DIETHYLPHOSPHONO GROUP ' non-polymer 18 8 M DES DES 'DIETHYLSTILBESTROL ' non-polymer 40 20 M DET DET 'UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE ' non-polymer 44 15 M DFI DFI '2,2-DIFLUOROSTATINE ' non-polymer 29 14 M DFP DFP 'DIISOPROPYLPHOSPHONO GROUP ' non-polymer 24 10 M DFR DFR '3-DEOXY-3-METHYL-D-FRUCTOSE ' non-polymer 26 12 M DFX DFX '1,2-DEOXY-2-FLUORO-XYLOSE ' non-polymer 18 9 M DG2 DG2 '2,3-DIPHOSPHOGLYCERIC ACID ' non-polymer 23 15 M DG3 DG3 '2"-3"DIDEOXYGUANOSINE-5"-TRIPHOSPHAT' non-polymer 46 30 M DGD DGD 'DIGALACTOSYL DIACYL GLYCEROL (DGDG) ' non-polymer 162 66 M DGG DGG '1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEX' non-polymer 125 50 M DGL DGL 'D-GLUTAMIC ACID ' non-polymer 19 10 M DGN DGN 'D-GLUTAMINE ' non-polymer 20 10 M DGP DGP '2"-DEOXYGUANOSINE-5"-MONOPHOSPHATE ' non-polymer 37 23 M DGT DGT '2"-DEOXYGUANOSINE-5"-TRIPHOSPHATE ' non-polymer 47 31 M DGX DGX 'DIGOXIN ' non-polymer 119 55 M DHB DHB '3,4-DIHYDROXYBENZOIC ACID ' non-polymer 17 11 M DHD DHD '2,4-DIOXO-PENTANEDIOIC ACID ' non-polymer 15 11 M DHE DHE 'HEME D ' non-polymer 81 49 M DHF DHF 'DIHYDROFOLIC ACID ' non-polymer 53 32 M DHG DHG 'PHOSPHONIC ACID 2-DODECANOYLAMINO-HE' non-polymer 70 28 M DHI DHI 'D-HISTIDINE ' non-polymer 21 11 M DHN DHN '5-HYDROXY NORVALINE ' non-polymer 20 9 M DHP DHP '3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROL' non-polymer 41 18 M DHQ DHQ '3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE ' non-polymer 23 12 M DHT DHT 'DIHYDROTESTOSTERONE ' non-polymer 51 21 M DHU DHU '5,6-DIHYDROURIDINE-5"-PHOSPHATE ' non-polymer 36 21 M DHY DHY '2-(3,4-DIHYDROXYPHENYL)ACETIC ACID ' non-polymer 20 12 M DHZ DHZ '3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLE' non-polymer 30 16 M DI2 DI2 'AC-(D)PHE-PRO-BOROLYS-OH ' non-polymer 64 31 M DI3 DI3 'AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-G' non-polymer 67 33 M DI4 DI4 'AC-(D)PHE-PRO-BOROHOMOLYS-OH ' non-polymer 67 32 M DI5 DI5 'AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH ' non-polymer 61 30 M DIC DIC 'ISOCOUMARIN ' non-polymer 21 13 M DIG DIG '2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL ' non-polymer 24 11 M DIL DIL 'D-ISOLEUCINE ' non-polymer 22 9 M DIM DIM 'DIIMIDAZOLE LEXITROPSIN ' non-polymer 46 26 M DIO DIO '1,4-DIETHYLENE DIOXIDE ' non-polymer 14 6 M DIQ DIQ '2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CA' non-polymer 33 14 M DIT DIT 'DITERCALINIUM ' non-polymer 104 54 M DIV DIV 'D-ISOVALINE ' non-polymer 19 8 M DIX DIX 'METHYL(CYCLOPENTYL-PROPYL)AMINE ' non-polymer 29 10 M DIY DIY '5-BUTYLPIPERIDINE ' non-polymer 29 10 M DLF DLF '2-DEOXY-ALPHA-L-FUCOPYRANOSIDE ' non-polymer 22 10 M DLY DLY 'D-LYSINE ' non-polymer 24 10 M DM2 DM2 'DOXORUBICIN ' non-polymer 68 39 M DM3 DM3 '6-DEOXYDAUNOMYCIN ' non-polymer 66 37 M DM4 DM4 '1-O-DEMETHYL-6-DEOXYDOXORUBICIN ' non-polymer 64 37 M DM5 DM5 'IDARUBICIN ' non-polymer 63 36 M DM6 DM6 '4"-EPIDOXORUBICIN ' non-polymer 69 39 M DM7 DM7 '4"-DEOXY-4"-IODODOXORUBICIN ' non-polymer 68 39 M DM8 DM8 '2"-BROMO-4"-EPIDAUNORUBICIN ' non-polymer 67 39 M DM9 DM9 'N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-D' non-polymer 83 44 M DMA DMA 'DIMETHYLALLYL DIPHOSPHATE ' non-polymer 26 14 M DMB DMB '2-((3",5"-DIMETHYL-4"-HYDROXYPHENYL)' non-polymer 34 20 M DMC DMC '3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-' non-polymer 37 18 M DMD DMD '5,6-DIMETHYLBENZIMIDAZOLE ' non-polymer 21 11 M DME DME 'DECAMETHONIUM ION ' non-polymer 56 18 M DMI DMI '2,3-DIMETHYLIMIDAZOLIUM ION ' non-polymer 16 7 M DML DML 'TERMINAL DIMETHYL ' non-polymer 8 2 M DMM DMM '3"-DESAMINO-3"-(2-METHOXY-4-MORPHOLI' non-polymer 83 46 M DMN DMN 'DIMETHYLAMINE ' non-polymer 10 3 M DMO DMO 'ALPHA-DIFLUOROMETHYLORNITHINE ' non-polymer 24 12 M DMQ DMQ '[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA' non-polymer 78 40 M DMT DMT '3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMIN' non-polymer 36 15 M DNC DNC '3,5-DINITROCATECHOL ' non-polymer 18 14 M DNJ DNJ '1-DEOXY-NOJIRIMYCIN ' non-polymer 24 11 M DNN DNN '7,8-DIAMINO-NONANOIC ACID ' non-polymer 33 13 M DNP DNP '3-AMINO-ALANINE ' non-polymer 16 7 M DO2 DO2 '2-AMINO-6-OXO-HEXANOIC ACID ' non-polymer 21 10 M DOB DOB '2,4-DIHYDROXYBENZOIC ACID ' non-polymer 17 11 M DOC DOC '2",3"-DIDEOXYCYTIDINE-5"-MONOPHOSPHA' non-polymer 33 19 M DOH DOH 'BETA-HYDROXY ASPARTIC ACID ' non-polymer 17 10 M DOM DOM '2"-DEOXYMALTOSE ' non-polymer 44 22 M DOX DOX 'DIOXANE ' non-polymer 14 6 M DP5 DP5 '1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSY' non-polymer 66 34 M DP7 DP7 'AC-(D)PHE-PRO-BOROARG-OH ' non-polymer 66 33 M DPA DPA 'ANTHRANILATE ' non-polymer 34 19 M DPC DPC '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-P' non-polymer 55 28 M DPE DPE 'N-UNDECANYLPHOSPHONATE METHYL ESTER ' non-polymer 41 15 M DPG DPG 'PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-T' non-polymer 155 59 M DPH DPH 'DEAMINO-METHYL-PHENYLALANINE ' non-polymer 24 12 M DPM DPM 'DIPYRROMETHANE COFACTOR ' non-polymer 54 30 M DPP DPP 'DIAMMINOPROPANOIC ACID ' non-polymer 15 7 M DPS DPS '3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIP' non-polymer 65 36 M DPX DPX 'MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN' non-polymer 46 26 M DQN DQN 'DUROQUINONE ' non-polymer 24 12 M DRI DRI '4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOS' non-polymer 25 11 M DSA DSA '4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHO' non-polymer 60 35 M DSC DSC 'DODECANESULFONATE ION ' non-polymer 41 16 M DSD DSD '7-(CARBOXYAMINO)-8-AMINO-NONANOIC AC' non-polymer 36 16 M DSE DSE 'N-METHYL-D-SERINE ' non-polymer 17 8 M DSI DSI '4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8' non-polymer 48 29 M DSN DSN 'D-SERINE ' non-polymer 14 7 M DSP DSP 'D-ASPARTIC ACID ' non-polymer 16 9 M DSR DSR '2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRA' non-polymer 22 10 M DSS DSS 'METHYL METHYLSULFINYLMETHYL SULFIDE ' non-polymer 14 6 M DSX DSX 'BATIMASTAT (BB-99) ' non-polymer 63 32 M DSY DSY '5-(DIMETHYLAMINO)-2-NAPHTHALENESULFO' non-polymer 30 17 M DTO DTO '1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-' non-polymer 19 9 M DTP DTP '5"-TRIPHOSPHAT ' non-polymer 46 30 M DTY DTY 'D-TYROSINE ' non-polymer 24 13 M DUD DUD 'DEOXYURIDINE-5"-DIPHOSPHATE ' non-polymer 38 24 M DUO DUO '4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,' non-polymer 64 37 M DUR DUR '2"-DEOXYURIDINE ' non-polymer 28 16 M DX9 DX9 '(+)-2-[4-[((S)-1-ACETIMIDOYL-3-PYRRO' non-polymer 60 33 M DXA DXA '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer 61 31 M DXB DXB '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer 52 28 M DXX DXX 'METHYLMALONIC ACID ' non-polymer 14 8 M DZF DZF '5-DEAZAFOLIC ACID ' non-polymer 52 32 M E E 'N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDRO' non-polymer 73 45 M E20 E20 '1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON' non-polymer 57 28 M E3G E3G 'ESTRONE BETA-D-GLUCURONIDE ' non-polymer 62 32 M E4N E4N 'TETRAETHYLAMMONIUM ION ' non-polymer 29 9 M E4P E4P 'ERYTHOSE-4-PHOSPHATE ' non-polymer 21 12 M E64 E64 'N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL' non-polymer 55 25 M E6C E6C 'N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LE' non-polymer 50 22 M EAA EAA 'ETHACRYNIC ACID ' non-polymer 31 19 M EBP EBP 'DIETHYL 4-METHYLBENZYLPHOSPHONATE ' non-polymer 35 16 M EDC EDC 'N3,N4-ETHENO-2"-DEOXYCYTIDINE-5"-MON' non-polymer 37 22 M EDR EDR 'EDROPHONIUM ION ' non-polymer 28 12 M EEB EEB 'URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOS' non-polymer 78 45 M EEE EEE 'ETHYL ACETATE ' non-polymer 14 6 M EFC EFC 'S,S-(2-FLUOROETHYL)THIOCYSTEINE ' non-polymer 21 11 M EG1 EG1 'AMINOMETHYLENECARBONYLAMINODI(ETHYLO' non-polymer 50 26 M EG2 EG2 'AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLB' non-polymer 43 22 M EG3 EG3 'BENZENESULFONAMIDEAMINOCARBONYLBENZE' non-polymer 63 33 M EHP EHP '3-HYDROXYPHENYLALANINE ' non-polymer 24 13 M EJT EJT '1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)' non-polymer 87 46 M ELA ELA '9-OCTADECENOIC ACID ' non-polymer 54 20 M EMC EMC 'ETHYL MERCURY ION ' non-polymer 8 3 M EMP EMP '2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHY' non-polymer 29 12 M EMR EMR 'N-AMINOETHYLMORPHOLINE ' non-polymer 23 9 M ENC ENC 'ETHYL ISOCYANIDE ' non-polymer 10 4 M ENO ENO '3-(4-HYDROXY-PHENYL)PYRUVIC ACID ' non-polymer 21 13 M EOA EOA 'N-PHENETHYL-FORMAMIDE ' non-polymer 22 11 M EOT EOT '[(1-[(BIS-CARBOXYMETHYL-AMINO)-METHY' non-polymer 62 34 M EOX EOX 'ETHYLOXY GROUP ' non-polymer 8 3 M EPI EPI '4-ETHYLPIPERIDINE ' non-polymer 23 8 M EPN EPN '3-(4-NITRO-PHENOXY)-PROPAN-1-OL ' non-polymer 25 14 M EPO EPO '1-OXO-(2-HYDROXYBUTYL)-4-OXO GROUP ' non-polymer 11 7 M EPT EPT 'HEPTANYL-P-PHENOL ' non-polymer 34 14 M EPU EPU 'URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOS' non-polymer 73 44 M EQU EQU 'EQUILENIN ' non-polymer 38 20 M ERG ERG 'ERGOSTEROL ' non-polymer 73 29 M ERI ERI '(4O)-ACETOXY-2-DEOXY-3-METHYLFUCOSE ' non-polymer 30 14 M ESO ESO 'O3-PHOSPHONOESTRONE ' non-polymer 47 24 M ETD ETD 'ETHENYLENE GROUP ' non-polymer 4 2 M ETF ETF 'TRIFLUOROETHANOL ' non-polymer 9 6 M ETN ETN 'METHYLETHYLAMINE ' non-polymer 13 4 M ETO ETO 'ETHOXYCARBONYL GROUP ' non-polymer 10 5 M ETR ETR 'N-ETHYL RETINAMIDE ' non-polymer 57 24 M ETS ETS '(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDR' non-polymer 35 19 M EUG EUG '2-METHOXY-4-VINYL-PHENOL ' non-polymer 21 11 M EYS EYS 'S-SELANYLCYSTEINAL ' non-polymer 15 7 M F43 F43 'FACTOR 430 ' non-polymer 111 62 M F89 F89 'S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXO' non-polymer 61 37 M FAA FAA 'N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE D' non-polymer 100 61 M FAB FAB 'FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBU' non-polymer 97 58 M FAC FAC '1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL ' non-polymer 13 11 M FAG FAG '[1",2"-DIDEOXY[2-AMINO-5-([9-HYDROXY' non-polymer 74 47 M FAM FAM 'ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHI' non-polymer 90 52 M FAN FAN 'FORMANILIDE ' non-polymer 16 9 M FAR FAR 'FARNESYL ' non-polymer 41 15 M FAS FAS 'ARABINO-FLAVIN-ADENINE DINUCLEOTIDE ' non-polymer 86 53 M FAT FAT '1-HEXYLDECANOIC ACID ' non-polymer 50 18 M FBA FBA '4-FLUOROBENZYLAMINE ' non-polymer 18 9 M FBE FBE '1-FORMYL-4-AMINO-2-BUTENE ' non-polymer 16 7 M FCA FCA 'ALPHA-D-FUCOSE ' non-polymer 23 11 M FCB FCB 'BETA-D-FUCOSE ' non-polymer 23 11 M FCI FCI 'FERRICROCIN-IRON ' non-polymer 95 51 M FCN FCN 'FOSFOMYCIN ' non-polymer 15 8 M FCO FCO 'CARBONMONOXIDE-(DICYANO) IRON ' non-polymer 7 7 M FCT FCT 'DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE ' non-polymer 65 34 M FCX FCX 'ALPHA-FLUORO-CARBOXYMETHYLDETHIA COE' non-polymer 89 52 M FCY FCY 'FREE CYSTEINE ' non-polymer 14 7 M FDA FDA 'DIHYDROFLAVINE-ADENINE DINUCLEOTIDE ' non-polymer 88 53 M FDI FDI '4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTAN' non-polymer 41 21 M FDP FDP 'FRUCTOSE-2,6-DIPHOSPHATE ' non-polymer 34 20 M FDS FDS 'FLUORESCIN ' non-polymer 39 25 M FEA FEA 'MONOAZIDO-MU-OXO-DIIRON ' non-polymer 6 6 M FEL FEL 'HYDRATED FE ' non-polymer 10 4 M FEN FEN 'N-(4-HYDROXYPHENYL)ALL-TRANS RETINAM' non-polymer 62 29 M FER FER '3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROP' non-polymer 24 14 M FFC FFC '2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE ' non-polymer 43 22 M FFF FFF 'TRIFLUOROFURNESYL DIPHOSPHATE ' non-polymer 52 27 M FFO FFO '5-FORMYL-6-HYDROFOLIC ACID ' non-polymer 55 34 M FGL FGL 'L-2-AMINO-3-OXOPROPIONIC ACID ' non-polymer 12 7 M FHB FHB '3-FLUORO-4-HYDROXYBENZOIC ACID ' non-polymer 16 11 M FHC FHC '2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROP' non-polymer 19 13 M FHP FHP '1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6' non-polymer 47 20 M FII FII '[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRI' non-polymer 54 24 M FIP FIP '5-FLUOROINDOLE PROPANOL PHOSPHATE ' non-polymer 31 18 M FKA FKA 'BENZYL-CARBAMIC ACID [8-DEETHYL-ASCO' non-polymer 143 67 M FKP FKP 'METHYLPIPERAZINOFORSKOLIN ' non-polymer 89 39 M FL9 FL9 'AURON ' non-polymer 31 23 M FLA FLA 'TRIFLUOROALANINE ' non-polymer 13 9 M FLC FLC 'CITRATE ANION ' non-polymer 18 13 M FLD FLD 'BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCAR' non-polymer 98 50 M FLE FLE 'FUROYL-LEUCINE ' non-polymer 31 16 M FLP FLP 'FLURBIPROFEN ' non-polymer 31 18 M FLU FLU '2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-' non-polymer 37 25 M FLX FLX 'N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-' non-polymer 57 31 M FMA FMA '6-(3-TETRADECANOIC ACID) FLAVINE MON' non-polymer 94 47 M FMB FMB 'FORMYCIN B ' non-polymer 31 19 M FMC FMC 'FORMYCIN ' non-polymer 32 19 M FME FME 'N-FORMYLMETHIONINE ' non-polymer 22 11 M FMP FMP 'FORMYCIN-5"-MONOPHOSPHATE ' non-polymer 37 23 M FMR FMR 'FUMARATE ' non-polymer 10 8 M FMS FMS 'TRIFLUOROMETHANE SULFONAMIDE ' non-polymer 10 8 M FNS FNS 'N-SULFO-FLAVIN MONONUCLEOTIDE ' non-polymer 56 35 M FOC FOC 'FUCITOL ' non-polymer 25 11 M FOE FOE '2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(' non-polymer 40 21 M FOG FOG '1-HYDROXY-3-PHENYLALANINE-PROPYLENE ' non-polymer 30 15 M FOK FOK 'FORSKOLIN ' non-polymer 63 29 M FON FON 'FOLINIC ACID ' non-polymer 57 34 M FOS FOS '[[N-(BENZYLOXYCARBONYL)AMINO]METHYL]' non-polymer 28 16 M FPA FPA '1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE' non-polymer 25 14 M FPI FPI 'N-FORMYLPIPERIDINE ' non-polymer 19 8 M FPO FPO 'FLUORO-PHOSPHITE ION ' non-polymer 5 5 M FPP FPP 'FARNESYL DIPHOSPHATE ' non-polymer 52 24 M FRA FRA 'BICYCLO[2.2.2]OCTENE DERIVATIVE ' non-polymer 54 31 M # ------------------------------------------------------ # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_DAV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAV OT1 O . 0.000 DAV OT2 O . 0.000 DAV CB C . 0.000 DAV CG C . 0.000 DAV CD C . 0.000 DAV NE N . 1.000 DAV C C . 0.000 DAV CA C . 0.000 DAV HT1 H . 0.000 DAV HT2 H . 0.000 DAV HT3 H . 0.000 DAV HOT1 H . 0.000 DAV HCA1 H . 0.000 DAV HCA2 H . 0.000 DAV HCB1 H . 0.000 DAV HCB2 H . 0.000 DAV HCG1 H . 0.000 DAV HCG2 H . 0.000 DAV HCD1 H . 0.000 DAV HCD2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DAV OT1 C single DAV OT1 HOT1 single DAV OT2 C double DAV CB CG single DAV CB CA single DAV CB HCB1 single DAV CB HCB2 single DAV CG CD single DAV CG HCG1 single DAV CG HCG2 single DAV CD NE single DAV CD HCD1 single DAV CD HCD2 single DAV NE HT1 single DAV NE HT2 single DAV NE HT3 single DAV C CA single DAV CA HCA1 single DAV CA HCA2 single # data_comp_DBA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DBA C1 C . 0.000 DBA C2 C . 0.000 DBA 'C1'' C . 0.000 DBA 'C2'' C . 0.000 DBA 'C3'' C . 0.000 DBA 'C4'' C . 0.000 DBA 'C5'' C . 0.000 DBA 'C6'' C . 0.000 DBA CM2 C . 0.000 DBA CM6 C . 0.000 DBA O1 O . 0.000 DBA O2 O . 0.000 DBA 'O1'' O . 0.000 DBA H21 H . 0.000 DBA H22 H . 0.000 DBA 'H3'' H . 0.000 DBA 'H4'' H . 0.000 DBA 'H5'' H . 0.000 DBA HM21 H . 0.000 DBA HM22 H . 0.000 DBA HM23 H . 0.000 DBA HM61 H . 0.000 DBA HM62 H . 0.000 DBA HM63 H . 0.000 DBA 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 DBA C1 C2 single DBA C1 O1 double DBA C1 O2 single DBA C2 'O1'' single DBA C2 H21 single DBA C2 H22 single DBA 'C1'' 'C2'' double DBA 'C1'' 'C6'' single DBA 'C1'' 'O1'' single DBA 'C2'' 'C3'' single DBA 'C2'' CM2 single DBA 'C3'' 'C4'' double DBA 'C3'' 'H3'' single DBA 'C4'' 'C5'' single DBA 'C4'' 'H4'' single DBA 'C5'' 'C6'' double DBA 'C5'' 'H5'' single DBA 'C6'' CM6 single DBA CM2 HM21 single DBA CM2 HM22 single DBA CM2 HM23 single DBA CM6 HM61 single DBA CM6 HM62 single DBA CM6 HM63 single DBA O2 HO2 single # data_comp_DBG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DBG C22 C . 0.000 DBG C21 C . 0.000 DBG C20 C . 0.000 DBG C19 C . 0.000 DBG C18 C . 0.000 DBG C17 C . 0.000 DBG C16 C . 0.000 DBG O16 O . 0.000 DBG C15 C . 0.000 DBG N15 N . 0.000 DBG C14 C . 0.000 DBG C13 C . 0.000 DBG C12 C . 0.000 DBG C11 C . 0.000 DBG C10 C . 0.000 DBG N3G N . 0.000 DBG PG P . 0.000 DBG O1G O . 0.000 DBG O2G O . 0.000 DBG N3B N . 0.000 DBG PB P . 0.000 DBG O1B O . 0.000 DBG O2B O . 0.000 DBG O3A O . 0.000 DBG PA P . 0.000 DBG O1A O . 0.000 DBG O2A O . 0.000 DBG O5* O . 0.000 DBG C5* C . 0.000 DBG C4* C . 0.000 DBG O4* O . 0.000 DBG C2* C . 0.000 DBG O2* O . 0.000 DBG C3* C . 0.000 DBG O3* O . 0.000 DBG C1* C . 0.000 DBG N9 N . 0.000 DBG C4 C . 0.000 DBG N3 N . 0.000 DBG C2 C . 0.000 DBG N2 N . 0.000 DBG N1 N . 0.000 DBG C6 C . 0.000 DBG O6 O . 0.000 DBG C5 C . 0.000 DBG N7 N . 0.000 DBG C8 C . 0.000 DBG HN1 H . 0.000 DBG HN21 H . 0.000 DBG HN22 H . 0.000 DBG H8 H . 0.000 DBG H1* H . 0.000 DBG H2* H . 0.000 DBG H3* H . 0.000 DBG HO2* H . 0.000 DBG HO3* H . 0.000 DBG H4* H . 0.000 DBG H5*1 H . 0.000 DBG H5*2 H . 0.000 DBG HOA1 H . 0.000 DBG HOB1 H . 0.000 DBG HOG1 H . 0.000 DBG HNB3 H . 0.000 DBG HNG3 H . 0.000 DBG H11 H . 0.000 DBG H12 H . 0.000 DBG H14 H . 0.000 DBG H151 H . 0.000 DBG H152 H . 0.000 DBG H18 H . 0.000 DBG H19 H . 0.000 DBG H20 H . 0.000 DBG H21 H . 0.000 DBG 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 DBG C22 C21 single DBG C22 C17 double DBG C22 H22 single DBG C21 C20 double DBG C21 H21 single DBG C20 C19 single DBG C20 H20 single DBG C19 C18 double DBG C19 H19 single DBG C18 C17 single DBG C18 H18 single DBG C17 C16 single DBG C16 O16 double DBG C16 C13 single DBG C15 C10 single DBG C15 C14 double DBG C15 N15 single DBG N15 H151 single DBG N15 H152 single DBG C14 C13 single DBG C14 H14 single DBG C13 C12 double DBG C12 C11 single DBG C12 H12 single DBG C11 C10 double DBG C11 H11 single DBG C10 N3G single DBG N3G PG single DBG N3G HNG3 single DBG PG O1G single DBG PG O2G double DBG PG N3B single DBG O1G HOG1 single DBG N3B PB single DBG N3B HNB3 single DBG PB O1B single DBG PB O2B double DBG PB O3A single DBG O1B HOB1 single DBG O3A PA single DBG PA O1A single DBG PA O2A double DBG PA O5* single DBG O1A HOA1 single DBG O5* C5* single DBG C5* C4* single DBG C5* H5*1 single DBG C5* H5*2 single DBG C4* O4* single DBG C4* C3* single DBG C4* H4* single DBG O4* C1* single DBG C2* O2* single DBG C2* C3* single DBG C2* C1* single DBG C2* H2* single DBG O2* HO2* single DBG C3* O3* single DBG C3* H3* single DBG O3* HO3* single DBG C1* N9 single DBG C1* H1* single DBG N9 C4 single DBG N9 C8 single DBG C4 N3 single DBG C4 C5 double DBG N3 C2 double DBG C2 N2 single DBG C2 N1 single DBG N2 HN21 single DBG N2 HN22 single DBG N1 C6 single DBG N1 HN1 single DBG C6 O6 double DBG C6 C5 single DBG C5 N7 single DBG N7 C8 double DBG C8 H8 single # data_comp_DBV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DBV NA N . 0.000 DBV C1A C . 0.000 DBV C2A C . 0.000 DBV C3A C . 0.000 DBV C4A C . 0.000 DBV CMA C . 0.000 DBV CBA C . 0.000 DBV OA O . 0.000 DBV CHA C . 0.000 DBV CAA C . 0.000 DBV NB N . 0.000 DBV C1B C . 0.000 DBV C2B C . 0.000 DBV C3B C . 0.000 DBV C4B C . 0.000 DBV CHB C . 0.000 DBV CMB C . 0.000 DBV CAB C . 0.000 DBV CBB C . 0.000 DBV CGB C . 0.000 DBV O1B O . 0.000 DBV O2B O . 0.000 DBV CHC C . 0.000 DBV NC N . 0.000 DBV C1C C . 0.000 DBV C2C C . 0.000 DBV C3C C . 0.000 DBV C4C C . 0.000 DBV CMC C . 0.000 DBV CAC C . 0.000 DBV CBC C . 0.000 DBV CGC C . 0.000 DBV O1C O . 0.000 DBV O2C O . 0.000 DBV ND N . 0.000 DBV C1D C . 0.000 DBV C2D C . 0.000 DBV C3D C . 0.000 DBV C4D C . 0.000 DBV CMD C . 0.000 DBV CAD C . 0.000 DBV CBD C . 0.000 DBV OD O . 0.000 DBV HMA1 H . 0.000 DBV HMA2 H . 0.000 DBV HMA3 H . 0.000 DBV HBA1 H . 0.000 DBV HBA2 H . 0.000 DBV HAA1 H . 0.000 DBV HMB1 H . 0.000 DBV HMB2 H . 0.000 DBV HMB3 H . 0.000 DBV HHA1 H . 0.000 DBV HAB1 H . 0.000 DBV HAB2 H . 0.000 DBV HBB1 H . 0.000 DBV HBB2 H . 0.000 DBV H2B1 H . 0.000 DBV HHB1 H . 0.000 DBV HAC1 H . 0.000 DBV HAC2 H . 0.000 DBV HBC1 H . 0.000 DBV HBC2 H . 0.000 DBV H2C1 H . 0.000 DBV HMC1 H . 0.000 DBV HMC2 H . 0.000 DBV HMC3 H . 0.000 DBV HHC1 H . 0.000 DBV HHC2 H . 0.000 DBV H1D1 H . 0.000 DBV HMD1 H . 0.000 DBV HMD2 H . 0.000 DBV HMD3 H . 0.000 DBV HBD1 H . 0.000 DBV HBD2 H . 0.000 DBV HAD1 H . 0.000 DBV HNA H . 0.000 DBV HNB H . 0.000 DBV HND H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DBV NA C1A single DBV NA C4A single DBV NA HNA single DBV C1A C2A single DBV C1A OA double DBV C2A C3A double DBV C2A CMA single DBV C3A C4A single DBV C3A CAA single DBV C4A CHA double DBV CMA HMA1 single DBV CMA HMA2 single DBV CMA HMA3 single DBV CBA CAA double DBV CBA HBA1 single DBV CBA HBA2 single DBV CHA C1B single DBV CHA HHA1 single DBV CAA HAA1 single DBV NB C1B single DBV NB C4B single DBV NB HNB single DBV C1B C2B double DBV C2B C3B single DBV C2B CMB single DBV C3B C4B double DBV C3B CAB single DBV C4B CHB single DBV CHB C1C double DBV CHB HHB1 single DBV CMB HMB1 single DBV CMB HMB2 single DBV CMB HMB3 single DBV CAB CBB single DBV CAB HAB1 single DBV CAB HAB2 single DBV CBB CGB single DBV CBB HBB1 single DBV CBB HBB2 single DBV CGB O1B double DBV CGB O2B single DBV O2B H2B1 single DBV CHC C4C single DBV CHC C1D single DBV CHC HHC1 single DBV CHC HHC2 single DBV NC C1C single DBV NC C4C double DBV C1C C2C single DBV C2C C3C double DBV C2C CAC single DBV C3C C4C single DBV C3C CMC single DBV CMC HMC1 single DBV CMC HMC2 single DBV CMC HMC3 single DBV CAC CBC single DBV CAC HAC1 single DBV CAC HAC2 single DBV CBC CGC single DBV CBC HBC1 single DBV CBC HBC2 single DBV CGC O1C double DBV CGC O2C single DBV O2C H2C1 single DBV ND C1D single DBV ND C4D single DBV ND HND single DBV C1D C2D single DBV C1D H1D1 single DBV C2D C3D double DBV C2D CMD single DBV C3D C4D single DBV C3D CAD single DBV C4D OD double DBV CMD HMD1 single DBV CMD HMD2 single DBV CMD HMD3 single DBV CAD CBD double DBV CAD HAD1 single DBV CBD HBD1 single DBV CBD HBD2 single # data_comp_DBY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DBY N N . 0.000 DBY CA C . 0.000 DBY C C . 0.000 DBY O O . 0.000 DBY CB C . 0.000 DBY CG C . 0.000 DBY CD1 C . 0.000 DBY CE1 C . 0.000 DBY CD2 C . 0.000 DBY CE2 C . 0.000 DBY CZ C . 0.000 DBY OH O . 0.000 DBY BR1 BR . 0.000 DBY BR2 BR . 0.000 DBY OXT O . 0.000 DBY HN1 H . 0.000 DBY HN2 H . 0.000 DBY HA H . 0.000 DBY HB1 H . 0.000 DBY HB2 H . 0.000 DBY HD1 H . 0.000 DBY HD2 H . 0.000 DBY HH H . 0.000 DBY 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 DBY N CA single DBY N HN1 single DBY N HN2 single DBY CA CB single DBY CA C single DBY CA HA single DBY C O double DBY C OXT single DBY CB CG single DBY CB HB1 single DBY CB HB2 single DBY CG CD1 double DBY CG CD2 single DBY CD1 CE1 single DBY CD1 HD1 single DBY CE1 CZ double DBY CE1 BR1 single DBY CD2 CE2 double DBY CD2 HD2 single DBY CE2 CZ single DBY CE2 BR2 single DBY CZ OH single DBY OH HH single DBY OXT HXT single # data_comp_DCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCA AN1 N . 0.000 DCA AC2 C . 0.000 DCA AN3 N . 0.000 DCA AC4 C . 0.000 DCA AC5 C . 0.000 DCA AC6 C . 0.000 DCA AN6 N . 0.000 DCA AN7 N . 0.000 DCA AC8 C . 0.000 DCA AN9 N . 0.000 DCA AC1* C . 0.000 DCA AC2* C . 0.000 DCA AO2* O . 0.000 DCA AC3* C . 0.000 DCA AO3* O . 0.000 DCA AP3* P . 0.000 DCA AO7 O . 0.000 DCA AO8 O . 0.000 DCA AO9 O . 0.000 DCA AC4* C . 0.000 DCA AO4* O . 0.000 DCA AC5* C . 0.000 DCA AO5* O . 0.000 DCA AP1 P . 0.000 DCA AO1 O . 0.000 DCA AO2 O . 0.000 DCA AO3 O . 0.000 DCA AP2 P . 0.000 DCA AO4 O . 0.000 DCA AO5 O . 0.000 DCA AO6 O . 0.000 DCA PC11 C . 0.000 DCA PC12 C . 0.000 DCA PC13 C . 0.000 DCA PC14 C . 0.000 DCA PC10 C . 0.000 DCA PO10 O . 0.000 DCA PC9 C . 0.000 DCA PO9 O . 0.000 DCA PN8 N . 0.000 DCA PC7 C . 0.000 DCA PC6 C . 0.000 DCA PC5 C . 0.000 DCA PO5 O . 0.000 DCA PN4 N . 0.000 DCA PC3 C . 0.000 DCA PC2 C . 0.000 DCA AH2 H . 0.000 DCA AH61 H . 0.000 DCA AH62 H . 0.000 DCA AH8 H . 0.000 DCA AH1* H . 0.000 DCA AH2* H . 0.000 DCA AHO2 H . 0.000 DCA AH3* H . 0.000 DCA HOA8 H . 0.000 DCA HOA9 H . 0.000 DCA AH4* H . 0.000 DCA AH51 H . 0.000 DCA AH52 H . 0.000 DCA HOA2 H . 0.000 DCA HOA5 H . 0.000 DCA H121 H . 0.000 DCA H122 H . 0.000 DCA H131 H . 0.000 DCA H132 H . 0.000 DCA H133 H . 0.000 DCA H141 H . 0.000 DCA H142 H . 0.000 DCA H143 H . 0.000 DCA H10 H . 0.000 DCA HO1 H . 0.000 DCA HN8 H . 0.000 DCA H71 H . 0.000 DCA H72 H . 0.000 DCA H61 H . 0.000 DCA H62 H . 0.000 DCA HN4 H . 0.000 DCA H31 H . 0.000 DCA H32 H . 0.000 DCA H21 H . 0.000 DCA H22 H . 0.000 DCA 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 DCA AN1 AC2 single DCA AN1 AC6 double DCA AC2 AN3 double DCA AC2 AH2 single DCA AN3 AC4 single DCA AC4 AC5 double DCA AC4 AN9 single DCA AC5 AC6 single DCA AC5 AN7 single DCA AC6 AN6 single DCA AN6 AH61 single DCA AN6 AH62 single DCA AN7 AC8 double DCA AC8 AN9 single DCA AC8 AH8 single DCA AN9 AC1* single DCA AC1* AC2* single DCA AC1* AO4* single DCA AC1* AH1* single DCA AC2* AC3* single DCA AC2* AO2* single DCA AC2* AH2* single DCA AO2* AHO2 single DCA AC3* AC4* single DCA AC3* AO3* single DCA AC3* AH3* single DCA AO3* AP3* single DCA AP3* AO7 double DCA AP3* AO8 single DCA AP3* AO9 single DCA AO8 HOA8 single DCA AO9 HOA9 single DCA AC4* AC5* single DCA AC4* AO4* single DCA AC4* AH4* single DCA AC5* AO5* single DCA AC5* AH51 single DCA AC5* AH52 single DCA AO5* AP1 single DCA AP1 AO1 double DCA AP1 AO2 single DCA AP1 AO3 single DCA AO2 HOA2 single DCA AO3 AP2 single DCA AP2 AO4 double DCA AP2 AO5 single DCA AP2 AO6 single DCA AO5 HOA5 single DCA AO6 PC12 single DCA PC11 PC10 single DCA PC11 PC12 single DCA PC11 PC13 single DCA PC11 PC14 single DCA PC12 H121 single DCA PC12 H122 single DCA PC13 H131 single DCA PC13 H132 single DCA PC13 H133 single DCA PC14 H141 single DCA PC14 H142 single DCA PC14 H143 single DCA PC10 PC9 single DCA PC10 PO10 single DCA PC10 H10 single DCA PO10 HO1 single DCA PC9 PO9 double DCA PC9 PN8 single DCA PN8 PC7 single DCA PN8 HN8 single DCA PC7 PC6 single DCA PC7 H71 single DCA PC7 H72 single DCA PC6 PC5 single DCA PC6 H61 single DCA PC6 H62 single DCA PC5 PN4 single DCA PC5 PO5 double DCA PN4 PC3 single DCA PN4 HN4 single DCA PC3 PC2 single DCA PC3 H31 single DCA PC3 H32 single DCA PC2 H21 single DCA PC2 H22 single DCA PC2 H23 single # data_comp_DCB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCB C1A C . 0.000 DCB C2A C . 0.000 DCB C3A C . 0.000 DCB C4A C . 0.000 DCB C5A C . 0.000 DCB C6A C . 0.000 DCB O1A O . 0.000 DCB F2A F . 0.000 DCB O3A O . 0.000 DCB O4A O . 0.000 DCB O5A O . 0.000 DCB O6A O . 0.000 DCB C1B C . 0.000 DCB C2B C . 0.000 DCB C3B C . 0.000 DCB C4B C . 0.000 DCB C5B C . 0.000 DCB C6B C . 0.000 DCB O2B O . 0.000 DCB O3B O . 0.000 DCB O4B O . 0.000 DCB O5B O . 0.000 DCB O6B O . 0.000 DCB C1 C . 0.000 DCB C2 C . 0.000 DCB C3 C . 0.000 DCB C4 C . 0.000 DCB C5 C . 0.000 DCB C6 C . 0.000 DCB N4 N . 0.000 DCB N6 N . 0.000 DCB O41 O . 0.000 DCB O42 O . 0.000 DCB O61 O . 0.000 DCB O62 O . 0.000 DCB HO6B H . 0.000 DCB H6B1 H . 0.000 DCB H6B2 H . 0.000 DCB HC5B H . 0.000 DCB HC4B H . 0.000 DCB HO4B H . 0.000 DCB HC3B H . 0.000 DCB HO3B H . 0.000 DCB HC2B H . 0.000 DCB HO2B H . 0.000 DCB HC1B H . 0.000 DCB HC4A H . 0.000 DCB HC5A H . 0.000 DCB H6A1 H . 0.000 DCB HCA2 H . 0.000 DCB HO6A H . 0.000 DCB HC1A H . 0.000 DCB HC2A H . 0.000 DCB HC3A H . 0.000 DCB HO3A H . 0.000 DCB HC2 H . 0.000 DCB HC3 H . 0.000 DCB HC5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DCB C1A C2A single DCB C1A O1A single DCB C1A O5A single DCB C1A HC1A single DCB C2A C3A single DCB C2A F2A single DCB C2A HC2A single DCB C3A C4A single DCB C3A O3A single DCB C3A HC3A single DCB C4A C5A single DCB C4A O4A single DCB C4A HC4A single DCB C5A C6A single DCB C5A O5A single DCB C5A HC5A single DCB C6A O6A single DCB C6A H6A1 single DCB C6A HCA2 single DCB O1A C1 single DCB O3A HO3A single DCB O4A C1B single DCB O6A HO6A single DCB C1B C2B single DCB C1B O5B single DCB C1B HC1B single DCB C2B C3B single DCB C2B O2B single DCB C2B HC2B single DCB C3B C4B single DCB C3B O3B single DCB C3B HC3B single DCB C4B C5B single DCB C4B O4B single DCB C4B HC4B single DCB C5B C6B single DCB C5B O5B single DCB C5B HC5B single DCB C6B O6B single DCB C6B H6B1 single DCB C6B H6B2 single DCB O2B HO2B single DCB O3B HO3B single DCB O4B HO4B single DCB O6B HO6B single DCB C1 C2 double DCB C1 C6 single DCB C2 C3 single DCB C2 HC2 single DCB C3 C4 double DCB C3 HC3 single DCB C4 C5 single DCB C4 N4 single DCB C5 C6 double DCB C5 HC5 single DCB C6 N6 single DCB N4 O41 double DCB N4 O42 double DCB N6 O61 double DCB N6 O62 double # data_comp_DCF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCF N1 N . 0.000 DCF C2 C . 0.000 DCF N3 N . 0.000 DCF C9 C . 0.000 DCF C10 C . 0.000 DCF N4 N . 0.000 DCF C5 C . 0.000 DCF N6 N . 0.000 DCF C7 C . 0.000 DCF C8 C . 0.000 DCF O8 O . 0.000 DCF C2S C . 0.000 DCF C3S C . 0.000 DCF O3S O . 0.000 DCF O5S O . 0.000 DCF C5S C . 0.000 DCF C4S C . 0.000 DCF O4S O . 0.000 DCF C1S C . 0.000 DCF H2 H . 0.000 DCF H5 H . 0.000 DCF HN6 H . 0.000 DCF H71 H . 0.000 DCF H72 H . 0.000 DCF H8 H . 0.000 DCF HO8 H . 0.000 DCF H2S1 H . 0.000 DCF H2S2 H . 0.000 DCF H3S H . 0.000 DCF HO3 H . 0.000 DCF HO5 H . 0.000 DCF H5S1 H . 0.000 DCF H5S2 H . 0.000 DCF H4S H . 0.000 DCF H1S H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DCF N1 C2 double DCF N1 C9 single DCF C2 N3 single DCF C2 H2 single DCF N3 C10 single DCF N3 C1S single DCF C9 C10 double DCF C9 C8 single DCF C10 N4 single DCF N4 C5 double DCF C5 N6 single DCF C5 H5 single DCF N6 C7 single DCF N6 HN6 single DCF C7 C8 single DCF C7 H71 single DCF C7 H72 single DCF C8 O8 single DCF C8 H8 single DCF O8 HO8 single DCF C2S C3S single DCF C2S C1S single DCF C2S H2S1 single DCF C2S H2S2 single DCF C3S O3S single DCF C3S C4S single DCF C3S H3S single DCF O3S HO3 single DCF O5S C5S single DCF O5S HO5 single DCF C5S C4S single DCF C5S H5S1 single DCF C5S H5S2 single DCF C4S O4S single DCF C4S H4S single DCF O4S C1S single DCF C1S H1S single # data_comp_DCG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCG P P . 0.000 DCG O1P O . 0.000 DCG O2P O . 0.000 DCG O3P O . 0.000 DCG O5* O . 0.000 DCG C5* C . 0.000 DCG C4* C . 0.000 DCG O4* O . 0.000 DCG C3* C . 0.000 DCG O3* O . 0.000 DCG C2* C . 0.000 DCG C1* C . 0.000 DCG N9 N . 0.000 DCG C8 C . 0.000 DCG N7 N . 0.000 DCG C5 C . 0.000 DCG C6 C . 0.000 DCG O6 O . 0.000 DCG N1 N . 0.000 DCG C2 C . 0.000 DCG N2 N . 0.000 DCG N3 N . 0.000 DCG C4 C . 0.000 DCG HOP2 H . 0.000 DCG HOP3 H . 0.000 DCG H1* H . 0.000 DCG H2*1 H . 0.000 DCG H2*2 H . 0.000 DCG H3* H . 0.000 DCG H4* H . 0.000 DCG HO3* H . 0.000 DCG H5*1 H . 0.000 DCG H5*2 H . 0.000 DCG H8 H . 0.000 DCG HN1 H . 0.000 DCG HN21 H . 0.000 DCG 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 DCG P O1P double DCG P O2P single DCG P O3P single DCG P O5* single DCG O2P HOP2 single DCG O3P HOP3 single DCG O5* C5* single DCG C5* C4* single DCG C5* H5*1 single DCG C5* H5*2 single DCG C4* O4* single DCG C4* C3* single DCG C4* H4* single DCG O4* C1* single DCG C3* O3* single DCG C3* C2* single DCG C3* H3* single DCG O3* HO3* single DCG C2* C1* single DCG C2* H2*1 single DCG C2* H2*2 single DCG C1* N9 single DCG C1* H1* single DCG N9 C8 single DCG N9 C4 single DCG C8 N7 double DCG C8 H8 single DCG N7 C5 single DCG C5 C6 single DCG C5 C4 double DCG C6 O6 double DCG C6 N1 single DCG N1 C2 single DCG N1 HN1 single DCG C2 N2 single DCG C2 N3 double DCG N2 HN21 single DCG N2 HN22 single DCG N3 C4 single # data_comp_DCH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCH CZ C . 0.000 DCH NZ1 N . 0.000 DCH NZ2 N . 0.000 DCH C11 C . 0.000 DCH C12 C . 0.000 DCH C13 C . 0.000 DCH C14 C . 0.000 DCH C15 C . 0.000 DCH C16 C . 0.000 DCH C17 C . 0.000 DCH C18 C . 0.000 DCH C19 C . 0.000 DCH C1A C . 0.000 DCH CA1 C . 0.000 DCH CA2 C . 0.000 DCH CA3 C . 0.000 DCH OA3 O . 0.000 DCH OA4 O . 0.000 DCH CA5 C . 0.000 DCH CA6 C . 0.000 DCH C21 C . 0.000 DCH C22 C . 0.000 DCH C23 C . 0.000 DCH C24 C . 0.000 DCH C25 C . 0.000 DCH C26 C . 0.000 DCH OB O . 0.000 DCH C31 C . 0.000 DCH C32 C . 0.000 DCH N33 N . 0.000 DCH C34 C . 0.000 DCH C35 C . 0.000 DCH HZ H . 0.000 DCH HZ11 H . 0.000 DCH HZ12 H . 0.000 DCH HZ21 H . 0.000 DCH HZ22 H . 0.000 DCH H12 H . 0.000 DCH H14 H . 0.000 DCH H16 H . 0.000 DCH H17 H . 0.000 DCH H19 H . 0.000 DCH H1A H . 0.000 DCH HA11 H . 0.000 DCH HA12 H . 0.000 DCH HA2 H . 0.000 DCH HA51 H . 0.000 DCH HA52 H . 0.000 DCH HA61 H . 0.000 DCH HA62 H . 0.000 DCH HA63 H . 0.000 DCH H22 H . 0.000 DCH H23 H . 0.000 DCH H25 H . 0.000 DCH H26 H . 0.000 DCH H31 H . 0.000 DCH H321 H . 0.000 DCH H322 H . 0.000 DCH H33 H . 0.000 DCH H341 H . 0.000 DCH H342 H . 0.000 DCH H351 H . 0.000 DCH H352 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DCH CZ NZ1 single DCH CZ NZ2 single DCH CZ C11 single DCH CZ HZ single DCH NZ1 HZ11 single DCH NZ1 HZ12 single DCH NZ2 HZ21 single DCH NZ2 HZ22 single DCH C11 C12 double DCH C11 C1A single DCH C12 C13 single DCH C12 H12 single DCH C13 C14 double DCH C13 C18 single DCH C14 C15 single DCH C14 H14 single DCH C15 C16 double DCH C15 CA1 single DCH C16 C17 single DCH C16 H16 single DCH C17 C18 double DCH C17 H17 single DCH C18 C19 single DCH C19 C1A double DCH C19 H19 single DCH C1A H1A single DCH CA1 CA2 single DCH CA1 HA11 single DCH CA1 HA12 single DCH CA2 CA3 single DCH CA2 C21 single DCH CA2 HA2 single DCH CA3 OA3 double DCH CA3 OA4 single DCH OA4 CA5 single DCH CA5 CA6 single DCH CA5 HA51 single DCH CA5 HA52 single DCH CA6 HA61 single DCH CA6 HA62 single DCH CA6 HA63 single DCH C21 C22 double DCH C21 C26 single DCH C22 C23 single DCH C22 H22 single DCH C23 C24 double DCH C23 H23 single DCH C24 C25 single DCH C24 OB single DCH C25 C26 double DCH C25 H25 single DCH C26 H26 single DCH OB C31 single DCH C31 C32 single DCH C31 C35 single DCH C31 H31 single DCH C32 N33 single DCH C32 H321 single DCH C32 H322 single DCH N33 C34 single DCH N33 H33 single DCH C34 C35 single DCH C34 H341 single DCH C34 H342 single DCH C35 H351 single DCH C35 H352 single # data_comp_DCI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCI N N . 0.000 DCI CA C . 0.000 DCI CB C . 0.000 DCI CG1 C . 0.000 DCI CG2 C . 0.000 DCI CD1 C . 0.000 DCI HN1 H . 0.000 DCI HN2 H . 0.000 DCI HA1 H . 0.000 DCI HA2 H . 0.000 DCI HB H . 0.000 DCI HG11 H . 0.000 DCI HG12 H . 0.000 DCI HG21 H . 0.000 DCI HG22 H . 0.000 DCI HG23 H . 0.000 DCI HD1 H . 0.000 DCI HD2 H . 0.000 DCI HD3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DCI N CA single DCI N HN1 single DCI N HN2 single DCI CA CB single DCI CA HA1 single DCI CA HA2 single DCI CB CG1 single DCI CB CG2 single DCI CB HB single DCI CG1 CD1 single DCI CG1 HG11 single DCI CG1 HG12 single DCI CG2 HG21 single DCI CG2 HG22 single DCI CG2 HG23 single DCI CD1 HD1 single DCI CD1 HD2 single DCI CD1 HD3 single # data_comp_DCM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCM N1 N . 0.000 DCM C2 C . 0.000 DCM N3 N . 0.000 DCM C4 C . 0.000 DCM C5 C . 0.000 DCM C6 C . 0.000 DCM O2 O . 0.000 DCM N4 N . 0.000 DCM C1* C . 0.000 DCM C2* C . 0.000 DCM C3* C . 0.000 DCM C4* C . 0.000 DCM O4* O . 0.000 DCM O3* O . 0.000 DCM C5* C . 0.000 DCM O5* O . 0.000 DCM P P . 0.000 DCM O1P O . 0.000 DCM O2P O . 0.000 DCM O3P O . 0.000 DCM HN41 H . 0.000 DCM HN42 H . 0.000 DCM H5 H . 0.000 DCM H6 H . 0.000 DCM H1* H . 0.000 DCM H2*1 H . 0.000 DCM H2*2 H . 0.000 DCM H3* H . 0.000 DCM HO3* H . 0.000 DCM H4* H . 0.000 DCM H5*1 H . 0.000 DCM H5*2 H . 0.000 DCM HOP2 H . 0.000 DCM 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 DCM N1 C2 single DCM N1 C6 single DCM N1 C1* single DCM C2 N3 single DCM C2 O2 double DCM N3 C4 double DCM C4 C5 single DCM C4 N4 single DCM C5 C6 double DCM C5 H5 single DCM C6 H6 single DCM N4 HN41 single DCM N4 HN42 single DCM C1* C2* single DCM C1* O4* single DCM C1* H1* single DCM C2* C3* single DCM C2* H2*1 single DCM C2* H2*2 single DCM C3* C4* single DCM C3* O3* single DCM C3* H3* single DCM C4* O4* single DCM C4* C5* single DCM C4* H4* single DCM O3* HO3* single DCM C5* O5* single DCM C5* H5*1 single DCM C5* H5*2 single DCM O5* P single DCM P O1P double DCM P O2P single DCM P O3P single DCM O2P HOP2 single DCM O3P HOP3 single # data_comp_DCP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCP N1 N . 0.000 DCP C2 C . 0.000 DCP N3 N . 0.000 DCP C4 C . 0.000 DCP C5 C . 0.000 DCP C6 C . 0.000 DCP O2 O . 0.000 DCP N4 N . 0.000 DCP C1* C . 0.000 DCP C2* C . 0.000 DCP C3* C . 0.000 DCP C4* C . 0.000 DCP O4* O . 0.000 DCP O3* O . 0.000 DCP C5* C . 0.000 DCP O5* O . 0.000 DCP PA P . 0.000 DCP O1A O . 0.000 DCP O2A O . 0.000 DCP O3A O . 0.000 DCP PB P . 0.000 DCP O1B O . 0.000 DCP O2B O . 0.000 DCP O3B O . 0.000 DCP PG P . 0.000 DCP O1G O . 0.000 DCP O2G O . 0.000 DCP O3G O . 0.000 DCP HN41 H . 0.000 DCP HN42 H . 0.000 DCP H5 H . 0.000 DCP H6 H . 0.000 DCP H1* H . 0.000 DCP H2*1 H . 0.000 DCP H2*2 H . 0.000 DCP H3* H . 0.000 DCP HO3* H . 0.000 DCP H4* H . 0.000 DCP H5*1 H . 0.000 DCP H5*2 H . 0.000 DCP HOA2 H . 0.000 DCP HOB2 H . 0.000 DCP HOG2 H . 0.000 DCP HOG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DCP N1 C2 single DCP N1 C6 single DCP N1 C1* single DCP C2 N3 single DCP C2 O2 double DCP N3 C4 double DCP C4 C5 single DCP C4 N4 single DCP C5 C6 double DCP C5 H5 single DCP C6 H6 single DCP N4 HN41 single DCP N4 HN42 single DCP C1* C2* single DCP C1* O4* single DCP C1* H1* single DCP C2* C3* single DCP C2* H2*1 single DCP C2* H2*2 single DCP C3* C4* single DCP C3* O3* single DCP C3* H3* single DCP C4* O4* single DCP C4* C5* single DCP C4* H4* single DCP O3* HO3* single DCP C5* O5* single DCP C5* H5*1 single DCP C5* H5*2 single DCP O5* PA single DCP PA O1A double DCP PA O2A single DCP PA O3A single DCP O2A HOA2 single DCP O3A PB single DCP PB O1B double DCP PB O2B single DCP PB O3B single DCP O2B HOB2 single DCP O3B PG single DCP PG O1G double DCP PG O2G single DCP PG O3G single DCP O2G HOG2 single DCP O3G HOG3 single # data_comp_DCS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCS N1 N . 0.000 DCS C2 C . 0.000 DCS C2A C . 0.000 DCS C3 C . 0.000 DCS O3 O . 0.000 DCS C4 C . 0.000 DCS C4A C . 0.000 DCS C5 C . 0.000 DCS C6 C . 0.000 DCS C5A C . 0.000 DCS O4P O . 0.000 DCS P P . 0.000 DCS O1P O . 0.000 DCS O2P O . 0.000 DCS O3P O . 0.000 DCS N N . 0.000 DCS CA C . 0.000 DCS C C . 0.000 DCS O O . 0.000 DCS ND N . 0.000 DCS OG O . 0.000 DCS CB C . 0.000 DCS H2A1 H . 0.000 DCS H2A2 H . 0.000 DCS H2A3 H . 0.000 DCS HO3 H . 0.000 DCS H4A1 H . 0.000 DCS H4A2 H . 0.000 DCS H5A1 H . 0.000 DCS H5A2 H . 0.000 DCS H6 H . 0.000 DCS HOP2 H . 0.000 DCS HOP3 H . 0.000 DCS HN H . 0.000 DCS HA H . 0.000 DCS HND H . 0.000 DCS HB1 H . 0.000 DCS HB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DCS N1 C2 double DCS N1 C6 single DCS C2 C2A single DCS C2 C3 single DCS C2A H2A1 single DCS C2A H2A2 single DCS C2A H2A3 single DCS C3 O3 single DCS C3 C4 double DCS O3 HO3 single DCS C4 C4A single DCS C4 C5 single DCS C4A N single DCS C4A H4A1 single DCS C4A H4A2 single DCS C5 C6 double DCS C5 C5A single DCS C6 H6 single DCS C5A O4P single DCS C5A H5A1 single DCS C5A H5A2 single DCS O4P P single DCS P O1P double DCS P O2P single DCS P O3P single DCS O2P HOP2 single DCS O3P HOP3 single DCS N CA single DCS N HN single DCS CA CB single DCS CA C single DCS CA HA single DCS C ND single DCS C O double DCS ND OG single DCS ND HND single DCS OG CB single DCS CB HB1 single DCS CB HB2 single # data_comp_DCY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCY N N . 0.000 DCY CA C . 0.000 DCY C C . 0.000 DCY O O . 0.000 DCY CB C . 0.000 DCY SG S . 0.000 DCY OXT O . 0.000 DCY H H . 0.000 DCY HN2 H . 0.000 DCY HA H . 0.000 DCY HB1 H . 0.000 DCY HB2 H . 0.000 DCY HG H . 0.000 DCY 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 DCY N CA single DCY N H single DCY N HN2 single DCY CA C single DCY CA CB single DCY CA HA single DCY C O double DCY C OXT single DCY CB SG single DCY CB HB1 single DCY CB HB2 single DCY SG HG single DCY OXT HXT single # data_comp_DDA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DDA C1 C . 0.000 DDA C2 C . 0.000 DDA C3 C . 0.000 DDA C4 C . 0.000 DDA C5 C . 0.000 DDA C6 C . 0.000 DDA O1 O . 0.000 DDA O5 O . 0.000 DDA O3 O . 0.000 DDA O4 O . 0.000 DDA H1 H . 0.000 DDA H21 H . 0.000 DDA H22 H . 0.000 DDA H3 H . 0.000 DDA H4 H . 0.000 DDA H5 H . 0.000 DDA H61 H . 0.000 DDA H62 H . 0.000 DDA H63 H . 0.000 DDA HO1 H . 0.000 DDA HO3 H . 0.000 DDA 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 DDA C1 C2 single DDA C1 O5 single DDA C1 O1 single DDA C1 H1 single DDA C2 C3 single DDA C2 H21 single DDA C2 H22 single DDA C3 C4 single DDA C3 O3 single DDA C3 H3 single DDA C4 C5 single DDA C4 O4 single DDA C4 H4 single DDA C5 C6 single DDA C5 O5 single DDA C5 H5 single DDA C6 H61 single DDA C6 H62 single DDA C6 H63 single DDA O1 HO1 single DDA O3 HO3 single DDA O4 HO4 single # data_comp_DDB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DDB O5 O . 0.000 DDB O1 O . 0.000 DDB C1 C . 0.000 DDB C2 C . 0.000 DDB C3 C . 0.000 DDB O3 O . 0.000 DDB C3M C . 0.000 DDB C4 C . 0.000 DDB O4 O . 0.000 DDB C5 C . 0.000 DDB C6 C . 0.000 DDB HO1 H . 0.000 DDB H1 H . 0.000 DDB H21 H . 0.000 DDB H22 H . 0.000 DDB HO3 H . 0.000 DDB H3M1 H . 0.000 DDB H3M2 H . 0.000 DDB H3M3 H . 0.000 DDB H4 H . 0.000 DDB HO4 H . 0.000 DDB H5 H . 0.000 DDB H61 H . 0.000 DDB H62 H . 0.000 DDB H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DDB O5 C1 single DDB O5 C5 single DDB O1 C1 single DDB O1 HO1 single DDB C1 H1 single DDB C1 C2 single DDB C2 H21 single DDB C2 H22 single DDB C2 C3 single DDB C3 O3 single DDB C3 C3M single DDB C3 C4 single DDB O3 HO3 single DDB C3M H3M1 single DDB C3M H3M2 single DDB C3M H3M3 single DDB C4 H4 single DDB C4 O4 single DDB C4 C5 single DDB O4 HO4 single DDB C5 H5 single DDB C5 C6 single DDB C6 H61 single DDB C6 H62 single DDB C6 H63 single # data_comp_DDG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DDG O3P O . 0.000 DDG P P . 0.000 DDG O1P O . 0.000 DDG O2P O . 0.000 DDG O5* O . 0.000 DDG C5* C . 0.000 DDG C4* C . 0.000 DDG O4* O . 0.000 DDG C3* C . 0.000 DDG C2* C . 0.000 DDG C1* C . 0.000 DDG N9 N . 0.000 DDG C8 C . 0.000 DDG N7 N . 0.000 DDG C5 C . 0.000 DDG C6 C . 0.000 DDG O6 O . 0.000 DDG N1 N . 0.000 DDG C2 C . 0.000 DDG N2 N . 0.000 DDG N3 N . 0.000 DDG C4 C . 0.000 DDG HOP3 H . 0.000 DDG HOP2 H . 0.000 DDG H5*1 H . 0.000 DDG H5*2 H . 0.000 DDG H4* H . 0.000 DDG H2*1 H . 0.000 DDG H2*2 H . 0.000 DDG H1* H . 0.000 DDG H8 H . 0.000 DDG H1 H . 0.000 DDG H21 H . 0.000 DDG H22 H . 0.000 DDG H3*1 H . 0.000 DDG H3*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 DDG O3P P single DDG O3P HOP3 single DDG P O1P double DDG P O2P single DDG P O5* single DDG O2P HOP2 single DDG O5* C5* single DDG C5* C4* single DDG C5* H5*1 single DDG C5* H5*2 single DDG C4* O4* single DDG C4* C3* single DDG C4* H4* single DDG O4* C1* single DDG C3* C2* single DDG C3* H3*1 single DDG C3* H3*2 single DDG C2* C1* single DDG C2* H2*1 single DDG C2* H2*2 single DDG C1* N9 single DDG C1* H1* single DDG N9 C8 single DDG N9 C4 single DDG C8 N7 double DDG C8 H8 single DDG N7 C5 single DDG C5 C6 single DDG C5 C4 double DDG C6 O6 double DDG C6 N1 single DDG N1 C2 single DDG N1 H1 single DDG C2 N2 single DDG C2 N3 double DDG N2 H21 single DDG N2 H22 single DDG N3 C4 single # data_comp_DDH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DDH FE FE . 0.000 DDH N_A N . 0.000 DDH N_B N . 0.000 DDH N_C N . 0.000 DDH N_D N . 0.000 DDH C1A C . 0.000 DDH CHA C . 0.000 DDH C4D C . 0.000 DDH C1B C . 0.000 DDH CHB C . 0.000 DDH C4A C . 0.000 DDH C1C C . 0.000 DDH CHC C . 0.000 DDH C4B C . 0.000 DDH C1D C . 0.000 DDH CHD C . 0.000 DDH C4C C . 0.000 DDH C2A C . 0.000 DDH CAA C . 0.000 DDH C3A C . 0.000 DDH CMA C . 0.000 DDH CBA C . 0.000 DDH CGA C . 0.000 DDH O1A O . 0.000 DDH O2A O . 0.000 DDH C2B C . 0.000 DDH CMB C . 0.000 DDH C3B C . 0.000 DDH CAB C . 0.000 DDH OCB O . 0.000 DDH CBB C . 0.000 DDH C2C C . 0.000 DDH CMC C . 0.000 DDH C3C C . 0.000 DDH CAC C . 0.000 DDH OCC O . 0.000 DDH CBC C . 0.000 DDH C2D C . 0.000 DDH CMD C . 0.000 DDH C3D C . 0.000 DDH CAD C . 0.000 DDH CBD C . 0.000 DDH CGD C . 0.000 DDH O1D O . 0.000 DDH O2D O . 0.000 DDH HHA H . 0.000 DDH HHB H . 0.000 DDH HHC H . 0.000 DDH HHD H . 0.000 DDH HAA1 H . 0.000 DDH HAA2 H . 0.000 DDH HMA1 H . 0.000 DDH HMA2 H . 0.000 DDH HMA3 H . 0.000 DDH HBA1 H . 0.000 DDH HBA2 H . 0.000 DDH AHO2 H . 0.000 DDH HMB1 H . 0.000 DDH HMB2 H . 0.000 DDH HMB3 H . 0.000 DDH BHOC H . 0.000 DDH HBB1 H . 0.000 DDH HBB2 H . 0.000 DDH HMC1 H . 0.000 DDH HMC2 H . 0.000 DDH HMC3 H . 0.000 DDH HBC1 H . 0.000 DDH HBC2 H . 0.000 DDH HBC3 H . 0.000 DDH HMD1 H . 0.000 DDH HMD2 H . 0.000 DDH HMD3 H . 0.000 DDH HAD1 H . 0.000 DDH HAD2 H . 0.000 DDH HBD1 H . 0.000 DDH HBD2 H . 0.000 DDH DHO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DDH FE N_A single DDH FE N_B single DDH FE N_C single DDH FE N_D single DDH N_A C1A single DDH N_A C4A single DDH N_B C1B double DDH N_B C4B single DDH N_C C1C single DDH N_C C4C single DDH N_D C4D double DDH N_D C1D single DDH C1A CHA double DDH C1A C2A single DDH CHA C4D single DDH CHA HHA single DDH C4D C3D single DDH C1B CHB single DDH C1B C2B single DDH CHB C4A double DDH CHB HHB single DDH C4A C3A single DDH C1C CHC single DDH C1C C2C double DDH CHC C4B double DDH CHC HHC single DDH C4B C3B single DDH C1D CHD double DDH C1D C2D single DDH CHD C4C single DDH CHD HHD single DDH C4C C3C double DDH C2A CAA single DDH C2A C3A double DDH CAA CBA single DDH CAA HAA1 single DDH CAA HAA2 single DDH C3A CMA single DDH CMA HMA1 single DDH CMA HMA2 single DDH CMA HMA3 single DDH CBA CGA single DDH CBA HBA1 single DDH CBA HBA2 single DDH CGA O1A double DDH CGA O2A single DDH O2A AHO2 single DDH C2B CMB single DDH C2B C3B double DDH CMB HMB1 single DDH CMB HMB2 single DDH CMB HMB3 single DDH C3B CAB single DDH CAB OCB single DDH CAB CBB double DDH OCB BHOC single DDH CBB HBB1 single DDH CBB HBB2 single DDH C2C CMC single DDH C2C C3C single DDH CMC HMC1 single DDH CMC HMC2 single DDH CMC HMC3 single DDH C3C CAC single DDH CAC OCC double DDH CAC CBC single DDH CBC HBC1 single DDH CBC HBC2 single DDH CBC HBC3 single DDH C2D CMD single DDH C2D C3D double DDH CMD HMD1 single DDH CMD HMD2 single DDH CMD HMD3 single DDH C3D CAD single DDH CAD CBD single DDH CAD HAD1 single DDH CAD HAD2 single DDH CBD CGD single DDH CBD HBD1 single DDH CBD HBD2 single DDH CGD O1D single DDH CGD O2D double DDH O1D DHO1 single # data_comp_DDL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DDL C1 C . 0.000 DDL C2 C . 0.000 DDL C3 C . 0.000 DDL C4 C . 0.000 DDL C5 C . 0.000 DDL C6 C . 0.000 DDL O1 O . 0.000 DDL O5 O . 0.000 DDL O3 O . 0.000 DDL O4 O . 0.000 DDL H1 H . 0.000 DDL H21 H . 0.000 DDL H22 H . 0.000 DDL H3 H . 0.000 DDL H4 H . 0.000 DDL H5 H . 0.000 DDL H61 H . 0.000 DDL H62 H . 0.000 DDL H63 H . 0.000 DDL HO1 H . 0.000 DDL HO3 H . 0.000 DDL 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 DDL C1 C2 single DDL C1 O5 single DDL C1 O1 single DDL C1 H1 single DDL C2 C3 single DDL C2 H21 single DDL C2 H22 single DDL C3 C4 single DDL C3 O3 single DDL C3 H3 single DDL C4 C5 single DDL C4 O4 single DDL C4 H4 single DDL C5 C6 single DDL C5 O5 single DDL C5 H5 single DDL C6 H61 single DDL C6 H62 single DDL C6 H63 single DDL O1 HO1 single DDL O3 HO3 single DDL O4 HO4 single # data_comp_DDU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DDU N1 N . 0.000 DDU C2 C . 0.000 DDU N3 N . 0.000 DDU C4 C . 0.000 DDU C5 C . 0.000 DDU C6 C . 0.000 DDU O2 O . 0.000 DDU O4 O . 0.000 DDU C1* C . 0.000 DDU C2* C . 0.000 DDU C3* C . 0.000 DDU C4* C . 0.000 DDU O3* O . 0.000 DDU O4* O . 0.000 DDU C5* C . 0.000 DDU HN3 H . 0.000 DDU H5 H . 0.000 DDU H6 H . 0.000 DDU H1* H . 0.000 DDU H2*1 H . 0.000 DDU H2*2 H . 0.000 DDU H3* H . 0.000 DDU HO3* H . 0.000 DDU H4* H . 0.000 DDU H5*1 H . 0.000 DDU H5*2 H . 0.000 DDU H5*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 DDU N1 C2 single DDU N1 C6 single DDU N1 C1* single DDU C2 N3 single DDU C2 O2 double DDU N3 C4 single DDU N3 HN3 single DDU C4 C5 single DDU C4 O4 double DDU C5 C6 double DDU C5 H5 single DDU C6 H6 single DDU C1* C2* single DDU C1* O4* single DDU C1* H1* single DDU C2* C3* single DDU C2* H2*1 single DDU C2* H2*2 single DDU C3* C4* single DDU C3* O3* single DDU C3* H3* single DDU C4* O4* single DDU C4* C5* single DDU C4* H4* single DDU O3* HO3* single DDU C5* H5*1 single DDU C5* H5*2 single DDU C5* H5*3 single # data_comp_DEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DEB C1 C . 0.000 DEB C2 C . 0.000 DEB C3 C . 0.000 DEB C4 C . 0.000 DEB C5 C . 0.000 DEB C6 C . 0.000 DEB C7 C . 0.000 DEB C8 C . 0.000 DEB C9 C . 0.000 DEB C10 C . 0.000 DEB C11 C . 0.000 DEB C12 C . 0.000 DEB C13 C . 0.000 DEB C14 C . 0.000 DEB C15 C . 0.000 DEB O16 O . 0.000 DEB O17 O . 0.000 DEB C18 C . 0.000 DEB O19 O . 0.000 DEB C20 C . 0.000 DEB O21 O . 0.000 DEB C22 C . 0.000 DEB C23 C . 0.000 DEB O24 O . 0.000 DEB C25 C . 0.000 DEB O26 O . 0.000 DEB C27 C . 0.000 DEB H2 H . 0.000 DEB H3 H . 0.000 DEB H4 H . 0.000 DEB H5 H . 0.000 DEB H6 H . 0.000 DEB H71 H . 0.000 DEB H72 H . 0.000 DEB H8 H . 0.000 DEB H10 H . 0.000 DEB H11 H . 0.000 DEB H12 H . 0.000 DEB H13 H . 0.000 DEB H141 H . 0.000 DEB H142 H . 0.000 DEB H151 H . 0.000 DEB H152 H . 0.000 DEB H153 H . 0.000 DEB H181 H . 0.000 DEB H182 H . 0.000 DEB H183 H . 0.000 DEB HO9 H . 0.000 DEB H201 H . 0.000 DEB H202 H . 0.000 DEB H203 H . 0.000 DEB HO1 H . 0.000 DEB H221 H . 0.000 DEB H222 H . 0.000 DEB H223 H . 0.000 DEB H231 H . 0.000 DEB H232 H . 0.000 DEB H233 H . 0.000 DEB H251 H . 0.000 DEB H252 H . 0.000 DEB H253 H . 0.000 DEB HO6 H . 0.000 DEB H271 H . 0.000 DEB H272 H . 0.000 DEB H273 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DEB C1 C2 single DEB C1 O16 single DEB C1 O17 double DEB C2 C3 single DEB C2 C18 single DEB C2 H2 single DEB C3 C4 single DEB C3 O19 single DEB C3 H3 single DEB C4 C5 single DEB C4 C20 single DEB C4 H4 single DEB C5 C6 single DEB C5 O21 single DEB C5 H5 single DEB C6 C7 single DEB C6 C22 single DEB C6 H6 single DEB C7 C8 single DEB C7 H71 single DEB C7 H72 single DEB C8 C9 single DEB C8 C23 single DEB C8 H8 single DEB C9 C10 single DEB C9 O24 double DEB C10 C11 single DEB C10 C25 single DEB C10 H10 single DEB C11 C12 single DEB C11 O26 single DEB C11 H11 single DEB C12 C13 single DEB C12 C27 single DEB C12 H12 single DEB C13 C14 single DEB C13 O16 single DEB C13 H13 single DEB C14 C15 single DEB C14 H141 single DEB C14 H142 single DEB C15 H151 single DEB C15 H152 single DEB C15 H153 single DEB C18 H181 single DEB C18 H182 single DEB C18 H183 single DEB O19 HO9 single DEB C20 H201 single DEB C20 H202 single DEB C20 H203 single DEB O21 HO1 single DEB C22 H221 single DEB C22 H222 single DEB C22 H223 single DEB C23 H231 single DEB C23 H232 single DEB C23 H233 single DEB C25 H251 single DEB C25 H252 single DEB C25 H253 single DEB O26 HO6 single DEB C27 H271 single DEB C27 H272 single DEB C27 H273 single # data_comp_DEC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DEC C1 C . 0.000 DEC O1 O . 0.000 DEC O2 O . 0.000 DEC C2 C . 0.000 DEC C3 C . 0.000 DEC C4 C . 0.000 DEC C5 C . 0.000 DEC C6 C . 0.000 DEC C7 C . 0.000 DEC C8 C . 0.000 DEC C9 C . 0.000 DEC C10 C . 0.000 DEC O3 O . 0.000 DEC O4 O . 0.000 DEC H21 H . 0.000 DEC H22 H . 0.000 DEC H31 H . 0.000 DEC H32 H . 0.000 DEC H41 H . 0.000 DEC H42 H . 0.000 DEC H51 H . 0.000 DEC H52 H . 0.000 DEC H61 H . 0.000 DEC H62 H . 0.000 DEC H71 H . 0.000 DEC H72 H . 0.000 DEC H81 H . 0.000 DEC H82 H . 0.000 DEC H91 H . 0.000 DEC H92 H . 0.000 DEC HO2 H . 0.000 DEC 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 DEC C1 C2 single DEC C1 O1 double DEC C1 O2 single DEC O2 HO2 single DEC C2 C3 single DEC C2 H21 single DEC C2 H22 single DEC C3 C4 single DEC C3 H31 single DEC C3 H32 single DEC C4 C5 single DEC C4 H41 single DEC C4 H42 single DEC C5 C6 single DEC C5 H51 single DEC C5 H52 single DEC C6 C7 single DEC C6 H61 single DEC C6 H62 single DEC C7 C8 single DEC C7 H71 single DEC C7 H72 single DEC C8 C9 single DEC C8 H81 single DEC C8 H82 single DEC C9 C10 single DEC C9 H91 single DEC C9 H92 single DEC C10 O3 double DEC C10 O4 single DEC O4 HO4 single # data_comp_DEN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DEN C1 C . 0.000 DEN C2 C . 0.000 DEN C3 C . 0.000 DEN C4 C . 0.000 DEN C5 C . 0.000 DEN C6 C . 0.000 DEN C7 C . 0.000 DEN C8 C . 0.000 DEN C9 C . 0.000 DEN H11 H . 0.000 DEN H12 H . 0.000 DEN H2 H . 0.000 DEN H3 H . 0.000 DEN H4 H . 0.000 DEN H5 H . 0.000 DEN H6 H . 0.000 DEN H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DEN C1 C2 single DEN C1 C8 single DEN C1 H11 single DEN C1 H12 single DEN C2 C3 double DEN C2 H2 single DEN C3 C9 single DEN C3 H3 single DEN C4 C5 double DEN C4 C9 single DEN C4 H4 single DEN C5 C6 single DEN C5 H5 single DEN C6 C7 double DEN C6 H6 single DEN C7 C8 single DEN C7 H7 single DEN C8 C9 double # data_comp_DEP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DEP C1 C . 0.000 DEP C2 C . 0.000 DEP C3 C . 0.000 DEP C4 C . 0.000 DEP O1 O . 0.000 DEP O2 O . 0.000 DEP O3 O . 0.000 DEP P P . 0.000 DEP H11 H . 0.000 DEP H12 H . 0.000 DEP H21 H . 0.000 DEP H22 H . 0.000 DEP H23 H . 0.000 DEP H31 H . 0.000 DEP H32 H . 0.000 DEP H41 H . 0.000 DEP H42 H . 0.000 DEP H43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DEP C1 C2 single DEP C1 O1 single DEP C1 H11 single DEP C1 H12 single DEP C2 H21 single DEP C2 H22 single DEP C2 H23 single DEP C3 C4 single DEP C3 O2 single DEP C3 H31 single DEP C3 H32 single DEP C4 H41 single DEP C4 H42 single DEP C4 H43 single DEP O1 P single DEP O2 P single DEP O3 P double # data_comp_DES # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DES CP9 C . 0.000 DES CP8 C . 0.000 DES CP7 C . 0.000 DES CP6 C . 0.000 DES CP1 C . 0.000 DES CP2 C . 0.000 DES CP3 C . 0.000 DES OP3 O . 0.000 DES CP4 C . 0.000 DES CP5 C . 0.000 DES C7 C . 0.000 DES C6 C . 0.000 DES C5 C . 0.000 DES C4 C . 0.000 DES C3 C . 0.000 DES O3 O . 0.000 DES C2 C . 0.000 DES C1 C . 0.000 DES C8 C . 0.000 DES C9 C . 0.000 DES HP91 H . 0.000 DES HP92 H . 0.000 DES HP93 H . 0.000 DES HP81 H . 0.000 DES HP82 H . 0.000 DES HP1 H . 0.000 DES HP2 H . 0.000 DES HOP3 H . 0.000 DES HP4 H . 0.000 DES HP5 H . 0.000 DES H5 H . 0.000 DES H4 H . 0.000 DES HO3 H . 0.000 DES H2 H . 0.000 DES H1 H . 0.000 DES H81 H . 0.000 DES H82 H . 0.000 DES H91 H . 0.000 DES H92 H . 0.000 DES H93 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DES CP9 CP8 single DES CP9 HP91 single DES CP9 HP92 single DES CP9 HP93 single DES CP8 CP7 single DES CP8 HP81 single DES CP8 HP82 single DES CP7 CP6 single DES CP7 C7 double DES CP6 CP1 single DES CP6 CP5 double DES CP1 CP2 double DES CP1 HP1 single DES CP2 CP3 single DES CP2 HP2 single DES CP3 OP3 single DES CP3 CP4 double DES OP3 HOP3 single DES CP4 CP5 single DES CP4 HP4 single DES CP5 HP5 single DES C7 C6 single DES C7 C8 single DES C6 C5 single DES C6 C1 double DES C5 C4 double DES C5 H5 single DES C4 C3 single DES C4 H4 single DES C3 O3 single DES C3 C2 double DES O3 HO3 single DES C2 C1 single DES C2 H2 single DES C1 H1 single DES C8 C9 single DES C8 H81 single DES C8 H82 single DES C9 H91 single DES C9 H92 single DES C9 H93 single # data_comp_DET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DET N N . 1.000 DET O O . -1.000 DET CM1 C . 0.000 DET CM2 C . 0.000 DET C1 C . 0.000 DET C2 C . 0.000 DET C3 C . 0.000 DET C4 C . 0.000 DET C5 C . 0.000 DET C6 C . 0.000 DET C7 C . 0.000 DET C8 C . 0.000 DET C9 C . 0.000 DET C10 C . 0.000 DET C11 C . 0.000 DET HM11 H . 0.000 DET HM12 H . 0.000 DET HM13 H . 0.000 DET HM21 H . 0.000 DET HM22 H . 0.000 DET HM23 H . 0.000 DET H11 H . 0.000 DET H12 H . 0.000 DET H21 H . 0.000 DET H22 H . 0.000 DET H31 H . 0.000 DET H32 H . 0.000 DET H41 H . 0.000 DET H42 H . 0.000 DET H51 H . 0.000 DET H52 H . 0.000 DET H61 H . 0.000 DET H62 H . 0.000 DET H71 H . 0.000 DET H72 H . 0.000 DET H81 H . 0.000 DET H82 H . 0.000 DET H91 H . 0.000 DET H92 H . 0.000 DET H101 H . 0.000 DET H102 H . 0.000 DET H111 H . 0.000 DET H112 H . 0.000 DET H113 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DET N O single DET N C1 single DET N CM1 single DET N CM2 single DET CM1 HM11 single DET CM1 HM12 single DET CM1 HM13 single DET CM2 HM21 single DET CM2 HM22 single DET CM2 HM23 single DET C1 C2 single DET C1 H11 single DET C1 H12 single DET C2 C3 single DET C2 H21 single DET C2 H22 single DET C3 C4 single DET C3 H31 single DET C3 H32 single DET C4 C5 single DET C4 H41 single DET C4 H42 single DET C5 C6 single DET C5 H51 single DET C5 H52 single DET C6 C7 single DET C6 H61 single DET C6 H62 single DET C7 C8 single DET C7 H71 single DET C7 H72 single DET C8 C9 single DET C8 H81 single DET C8 H82 single DET C9 C10 single DET C9 H91 single DET C9 H92 single DET C10 C11 single DET C10 H101 single DET C10 H102 single DET C11 H111 single DET C11 H112 single DET C11 H113 single # data_comp_DFI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DFI N N . 0.000 DFI CA C . 0.000 DFI CB C . 0.000 DFI CG C . 0.000 DFI CD1 C . 0.000 DFI CD2 C . 0.000 DFI CH C . 0.000 DFI OH O . 0.000 DFI CM C . 0.000 DFI F1 F . 0.000 DFI F2 F . 0.000 DFI C C . 0.000 DFI O O . 0.000 DFI OXT O . 0.000 DFI HN1 H . 0.000 DFI HN2 H . 0.000 DFI HA H . 0.000 DFI HB1 H . 0.000 DFI HB2 H . 0.000 DFI HG H . 0.000 DFI HD11 H . 0.000 DFI HD12 H . 0.000 DFI HD13 H . 0.000 DFI HD21 H . 0.000 DFI HD22 H . 0.000 DFI HD23 H . 0.000 DFI HC H . 0.000 DFI HH H . 0.000 DFI 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 DFI N CA single DFI N HN1 single DFI N HN2 single DFI CA CB single DFI CA CH single DFI CA HA single DFI CB CG single DFI CB HB1 single DFI CB HB2 single DFI CG CD1 single DFI CG CD2 single DFI CG HG single DFI CD1 HD11 single DFI CD1 HD12 single DFI CD1 HD13 single DFI CD2 HD21 single DFI CD2 HD22 single DFI CD2 HD23 single DFI CH CM single DFI CH OH single DFI CH HC single DFI OH HH single DFI CM C single DFI CM F1 single DFI CM F2 single DFI C O double DFI C OXT single DFI OXT HXT single # data_comp_DFP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DFP C1 C . 0.000 DFP C2 C . 0.000 DFP C3 C . 0.000 DFP 'C1'' C . 0.000 DFP 'C2'' C . 0.000 DFP 'C3'' C . 0.000 DFP P P . 0.000 DFP O1P O . 0.000 DFP O2P O . 0.000 DFP O3P O . 0.000 DFP H1 H . 0.000 DFP H21 H . 0.000 DFP H22 H . 0.000 DFP H23 H . 0.000 DFP H31 H . 0.000 DFP H32 H . 0.000 DFP H33 H . 0.000 DFP 'H1'' H . 0.000 DFP 'H2'1' H . 0.000 DFP 'H2'2' H . 0.000 DFP 'H2'3' H . 0.000 DFP 'H3'1' H . 0.000 DFP 'H3'2' H . 0.000 DFP 'H3'3' 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 DFP C1 O1P single DFP C1 C2 single DFP C1 C3 single DFP C1 H1 single DFP C2 H21 single DFP C2 H22 single DFP C2 H23 single DFP C3 H31 single DFP C3 H32 single DFP C3 H33 single DFP 'C1'' O2P single DFP 'C1'' 'C2'' single DFP 'C1'' 'C3'' single DFP 'C1'' 'H1'' single DFP 'C2'' 'H2'1' single DFP 'C2'' 'H2'2' single DFP 'C2'' 'H2'3' single DFP 'C3'' 'H3'1' single DFP 'C3'' 'H3'2' single DFP 'C3'' 'H3'3' single DFP P O1P single DFP P O2P single DFP P O3P double # data_comp_DFR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DFR C1 C . 0.000 DFR C2 C . 0.000 DFR C3 C . 0.000 DFR C4 C . 0.000 DFR C5 C . 0.000 DFR C6 C . 0.000 DFR C7 C . 0.000 DFR O1 O . 0.000 DFR O2 O . 0.000 DFR O4 O . 0.000 DFR O5 O . 0.000 DFR O6 O . 0.000 DFR H1 H . 0.000 DFR H2 H . 0.000 DFR H3 H . 0.000 DFR H51 H . 0.000 DFR H52 H . 0.000 DFR H61 H . 0.000 DFR H62 H . 0.000 DFR H71 H . 0.000 DFR H72 H . 0.000 DFR H73 H . 0.000 DFR HO2 H . 0.000 DFR HO4 H . 0.000 DFR HO5 H . 0.000 DFR 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 DFR C1 C2 single DFR C1 C6 single DFR C1 O1 single DFR C1 H1 single DFR C2 C3 single DFR C2 O2 single DFR C2 H2 single DFR C3 C4 single DFR C3 C7 single DFR C3 H3 single DFR C4 C5 single DFR C4 O4 single DFR C4 O1 single DFR C5 O5 single DFR C5 H51 single DFR C5 H52 single DFR C6 O6 single DFR C6 H61 single DFR C6 H62 single DFR C7 H71 single DFR C7 H72 single DFR C7 H73 single DFR O2 HO2 single DFR O4 HO4 single DFR O5 HO5 single DFR O6 HO6 single # data_comp_DFX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DFX C1 C . 0.000 DFX C2 C . 0.000 DFX C3 C . 0.000 DFX C4 C . 0.000 DFX C5 C . 0.000 DFX O3 O . 0.000 DFX O4 O . 0.000 DFX O5 O . 0.000 DFX F2 F . 0.000 DFX H11 H . 0.000 DFX H12 H . 0.000 DFX H2 H . 0.000 DFX H3 H . 0.000 DFX H4 H . 0.000 DFX H51 H . 0.000 DFX H52 H . 0.000 DFX HO3 H . 0.000 DFX 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 DFX C1 C2 single DFX C1 O5 single DFX C1 H11 single DFX C1 H12 single DFX C2 C3 single DFX C2 F2 single DFX C2 H2 single DFX C3 C4 single DFX C3 O3 single DFX C3 H3 single DFX C4 C5 single DFX C4 O4 single DFX C4 H4 single DFX C5 O5 single DFX C5 H51 single DFX C5 H52 single DFX O3 HO3 single DFX O4 HO4 single # data_comp_DG2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DG2 C3 C . 0.000 DG2 C4 C . 0.000 DG2 O2 O . 0.000 DG2 O5 O . 0.000 DG2 O7 O . 0.000 DG2 O8 O . 0.000 DG2 O9 O . 0.000 DG2 O10 O . 0.000 DG2 O11 O . 0.000 DG2 P1 P . 0.000 DG2 C7 C . 0.000 DG2 P6 P . 0.000 DG2 O15 O . 0.000 DG2 O14 O . 0.000 DG2 O13 O . 0.000 DG2 H3 H . 0.000 DG2 H41 H . 0.000 DG2 H42 H . 0.000 DG2 H7 H . 0.000 DG2 H9 H . 0.000 DG2 H10 H . 0.000 DG2 H13 H . 0.000 DG2 H14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DG2 C3 C4 single DG2 C3 O2 single DG2 C3 C7 single DG2 C3 H3 single DG2 C4 O5 single DG2 C4 H41 single DG2 C4 H42 single DG2 O2 P1 single DG2 O5 P6 single DG2 O7 C7 single DG2 O7 H7 single DG2 O8 C7 double DG2 O9 P1 single DG2 O9 H9 single DG2 O10 P1 single DG2 O10 H10 single DG2 O11 P1 double DG2 P6 O15 double DG2 P6 O14 single DG2 P6 O13 single DG2 O14 H14 single DG2 O13 H13 single # data_comp_DG3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DG3 PG P . 0.000 DG3 O1G O . 0.000 DG3 O2G O . 0.000 DG3 O3G O . 0.000 DG3 O3B O . 0.000 DG3 PB P . 0.000 DG3 O1B O . 0.000 DG3 O2B O . 0.000 DG3 O3A O . 0.000 DG3 PA P . 0.000 DG3 O1A O . 0.000 DG3 O2A O . 0.000 DG3 O5* O . 0.000 DG3 C5* C . 0.000 DG3 C4* C . 0.000 DG3 O4* O . 0.000 DG3 C3* C . 0.000 DG3 C2* C . 0.000 DG3 C1* C . 0.000 DG3 N9 N . 0.000 DG3 C8 C . 0.000 DG3 N7 N . 0.000 DG3 C5 C . 0.000 DG3 C6 C . 0.000 DG3 O6 O . 0.000 DG3 N1 N . 0.000 DG3 C2 C . 0.000 DG3 N2 N . 0.000 DG3 N3 N . 0.000 DG3 C4 C . 0.000 DG3 HOG2 H . 0.000 DG3 HOG3 H . 0.000 DG3 HOB2 H . 0.000 DG3 HOA2 H . 0.000 DG3 H5*1 H . 0.000 DG3 H5*2 H . 0.000 DG3 H4* H . 0.000 DG3 H3*1 H . 0.000 DG3 H3*2 H . 0.000 DG3 H2*1 H . 0.000 DG3 H2*2 H . 0.000 DG3 H1* H . 0.000 DG3 H8 H . 0.000 DG3 HN1 H . 0.000 DG3 HN21 H . 0.000 DG3 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 DG3 PG O1G double DG3 PG O2G single DG3 PG O3G single DG3 PG O3B single DG3 O2G HOG2 single DG3 O3G HOG3 single DG3 O3B PB single DG3 PB O1B double DG3 PB O2B single DG3 PB O3A single DG3 O2B HOB2 single DG3 O3A PA single DG3 PA O1A double DG3 PA O2A single DG3 PA O5* single DG3 O2A HOA2 single DG3 O5* C5* single DG3 C5* C4* single DG3 C5* H5*1 single DG3 C5* H5*2 single DG3 C4* O4* single DG3 C4* C3* single DG3 C4* H4* single DG3 O4* C1* single DG3 C3* C2* single DG3 C3* H3*1 single DG3 C3* H3*2 single DG3 C2* C1* single DG3 C2* H2*1 single DG3 C2* H2*2 single DG3 C1* N9 single DG3 C1* H1* single DG3 N9 C8 single DG3 N9 C4 single DG3 C8 N7 double DG3 C8 H8 single DG3 N7 C5 single DG3 C5 C6 single DG3 C5 C4 double DG3 C6 O6 double DG3 C6 N1 single DG3 N1 C2 single DG3 N1 HN1 single DG3 C2 N2 single DG3 C2 N3 double DG3 N2 HN21 single DG3 N2 HN22 single DG3 N3 C4 single # data_comp_DGD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DGD AC1 C . 0.000 DGD AC2 C . 0.000 DGD AC3 C . 0.000 DGD AC4 C . 0.000 DGD AC5 C . 0.000 DGD AC6 C . 0.000 DGD AC7 C . 0.000 DGD AC8 C . 0.000 DGD AC9 C . 0.000 DGD AC10 C . 0.000 DGD AC11 C . 0.000 DGD AC12 C . 0.000 DGD AC13 C . 0.000 DGD AC14 C . 0.000 DGD AC15 C . 0.000 DGD AC16 C . 0.000 DGD AC17 C . 0.000 DGD AC18 C . 0.000 DGD AO1 O . 0.000 DGD BC1 C . 0.000 DGD BC2 C . 0.000 DGD BC3 C . 0.000 DGD BC4 C . 0.000 DGD BC5 C . 0.000 DGD BC6 C . 0.000 DGD BC7 C . 0.000 DGD BC8 C . 0.000 DGD BC9 C . 0.000 DGD BC10 C . 0.000 DGD BC11 C . 0.000 DGD BC12 C . 0.000 DGD BC13 C . 0.000 DGD BC14 C . 0.000 DGD BC15 C . 0.000 DGD BC16 C . 0.000 DGD BC17 C . 0.000 DGD BC18 C . 0.000 DGD BO1 O . 0.000 DGD GO1 O . 0.000 DGD GC1 C . 0.000 DGD GC2 C . 0.000 DGD GO2 O . 0.000 DGD GC3 C . 0.000 DGD GO3 O . 0.000 DGD DC1 C . 0.000 DGD DC2 C . 0.000 DGD DO2 O . 0.000 DGD DC3 C . 0.000 DGD DO3 O . 0.000 DGD DC4 C . 0.000 DGD DO4 O . 0.000 DGD DC5 C . 0.000 DGD DO5 O . 0.000 DGD DC6 C . 0.000 DGD DO6 O . 0.000 DGD EC1 C . 0.000 DGD EC2 C . 0.000 DGD EO2 O . 0.000 DGD EC3 C . 0.000 DGD EO3 O . 0.000 DGD EC4 C . 0.000 DGD EO4 O . 0.000 DGD EC5 C . 0.000 DGD EO6 O . 0.000 DGD EC6 C . 0.000 DGD EO5 O . 0.000 DGD HA21 H . 0.000 DGD HA22 H . 0.000 DGD HA31 H . 0.000 DGD HA32 H . 0.000 DGD HA41 H . 0.000 DGD HA42 H . 0.000 DGD HA51 H . 0.000 DGD HA52 H . 0.000 DGD HA61 H . 0.000 DGD HA62 H . 0.000 DGD HA71 H . 0.000 DGD HA72 H . 0.000 DGD HA81 H . 0.000 DGD HA82 H . 0.000 DGD HA91 H . 0.000 DGD HA92 H . 0.000 DGD HAT1 H . 0.000 DGD HAT2 H . 0.000 DGD HAE1 H . 0.000 DGD HAE2 H . 0.000 DGD HAW1 H . 0.000 DGD HAW2 H . 0.000 DGD HAH1 H . 0.000 DGD HAH2 H . 0.000 DGD HAF1 H . 0.000 DGD HAF2 H . 0.000 DGD HAN1 H . 0.000 DGD HAN2 H . 0.000 DGD HAS1 H . 0.000 DGD HAS2 H . 0.000 DGD HAV1 H . 0.000 DGD HAV2 H . 0.000 DGD HAG1 H . 0.000 DGD HAG2 H . 0.000 DGD HAG3 H . 0.000 DGD HB21 H . 0.000 DGD HB22 H . 0.000 DGD HB31 H . 0.000 DGD HB32 H . 0.000 DGD HB41 H . 0.000 DGD HB42 H . 0.000 DGD HB51 H . 0.000 DGD HB52 H . 0.000 DGD HB61 H . 0.000 DGD HB62 H . 0.000 DGD HB71 H . 0.000 DGD HB72 H . 0.000 DGD HB81 H . 0.000 DGD HB82 H . 0.000 DGD HB91 H . 0.000 DGD HB92 H . 0.000 DGD HBT1 H . 0.000 DGD HBT2 H . 0.000 DGD HBE1 H . 0.000 DGD HBE2 H . 0.000 DGD HBW1 H . 0.000 DGD HBW2 H . 0.000 DGD HBH1 H . 0.000 DGD HBH2 H . 0.000 DGD HBF1 H . 0.000 DGD HBF2 H . 0.000 DGD HBN1 H . 0.000 DGD HBN2 H . 0.000 DGD HBS1 H . 0.000 DGD HBS2 H . 0.000 DGD HBV1 H . 0.000 DGD HBV2 H . 0.000 DGD HBG1 H . 0.000 DGD HBG2 H . 0.000 DGD HBG3 H . 0.000 DGD HG11 H . 0.000 DGD HG12 H . 0.000 DGD HG2 H . 0.000 DGD HG31 H . 0.000 DGD HG32 H . 0.000 DGD HD1 H . 0.000 DGD HD2 H . 0.000 DGD DHO2 H . 0.000 DGD HD3 H . 0.000 DGD DHO3 H . 0.000 DGD HD4 H . 0.000 DGD DHO4 H . 0.000 DGD HD5 H . 0.000 DGD HD61 H . 0.000 DGD HD62 H . 0.000 DGD HE1 H . 0.000 DGD HE2 H . 0.000 DGD EHO2 H . 0.000 DGD HE3 H . 0.000 DGD EHO3 H . 0.000 DGD HE4 H . 0.000 DGD EHO4 H . 0.000 DGD HE5 H . 0.000 DGD HE61 H . 0.000 DGD HE62 H . 0.000 DGD EHO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DGD AC1 AC2 single DGD AC1 AO1 double DGD AC1 GO1 single DGD AC2 AC3 single DGD AC2 HA21 single DGD AC2 HA22 single DGD AC3 AC4 single DGD AC3 HA31 single DGD AC3 HA32 single DGD AC4 AC5 single DGD AC4 HA41 single DGD AC4 HA42 single DGD AC5 AC6 single DGD AC5 HA51 single DGD AC5 HA52 single DGD AC6 AC7 single DGD AC6 HA61 single DGD AC6 HA62 single DGD AC7 AC8 single DGD AC7 HA71 single DGD AC7 HA72 single DGD AC8 AC9 single DGD AC8 HA81 single DGD AC8 HA82 single DGD AC9 AC10 single DGD AC9 HA91 single DGD AC9 HA92 single DGD AC10 AC11 single DGD AC10 HAT1 single DGD AC10 HAT2 single DGD AC11 AC12 single DGD AC11 HAE1 single DGD AC11 HAE2 single DGD AC12 AC13 single DGD AC12 HAW1 single DGD AC12 HAW2 single DGD AC13 AC14 single DGD AC13 HAH1 single DGD AC13 HAH2 single DGD AC14 AC15 single DGD AC14 HAF1 single DGD AC14 HAF2 single DGD AC15 AC16 single DGD AC15 HAN1 single DGD AC15 HAN2 single DGD AC16 AC17 single DGD AC16 HAS1 single DGD AC16 HAS2 single DGD AC17 AC18 single DGD AC17 HAV1 single DGD AC17 HAV2 single DGD AC18 HAG1 single DGD AC18 HAG2 single DGD AC18 HAG3 single DGD BC1 BC2 single DGD BC1 BO1 double DGD BC1 GO2 single DGD BC2 BC3 single DGD BC2 HB21 single DGD BC2 HB22 single DGD BC3 BC4 single DGD BC3 HB31 single DGD BC3 HB32 single DGD BC4 BC5 single DGD BC4 HB41 single DGD BC4 HB42 single DGD BC5 BC6 single DGD BC5 HB51 single DGD BC5 HB52 single DGD BC6 BC7 single DGD BC6 HB61 single DGD BC6 HB62 single DGD BC7 BC8 single DGD BC7 HB71 single DGD BC7 HB72 single DGD BC8 BC9 single DGD BC8 HB81 single DGD BC8 HB82 single DGD BC9 BC10 single DGD BC9 HB91 single DGD BC9 HB92 single DGD BC10 BC11 single DGD BC10 HBT1 single DGD BC10 HBT2 single DGD BC11 BC12 single DGD BC11 HBE1 single DGD BC11 HBE2 single DGD BC12 BC13 single DGD BC12 HBW1 single DGD BC12 HBW2 single DGD BC13 BC14 single DGD BC13 HBH1 single DGD BC13 HBH2 single DGD BC14 BC15 single DGD BC14 HBF1 single DGD BC14 HBF2 single DGD BC15 BC16 single DGD BC15 HBN1 single DGD BC15 HBN2 single DGD BC16 BC17 single DGD BC16 HBS1 single DGD BC16 HBS2 single DGD BC17 BC18 single DGD BC17 HBV1 single DGD BC17 HBV2 single DGD BC18 HBG1 single DGD BC18 HBG2 single DGD BC18 HBG3 single DGD GO1 GC1 single DGD GC1 GC2 single DGD GC1 HG11 single DGD GC1 HG12 single DGD GC2 GO2 single DGD GC2 GC3 single DGD GC2 HG2 single DGD GC3 GO3 single DGD GC3 HG31 single DGD GC3 HG32 single DGD GO3 DC1 single DGD DC1 DC2 single DGD DC1 DO6 single DGD DC1 HD1 single DGD DC2 DC3 single DGD DC2 DO2 single DGD DC2 HD2 single DGD DO2 DHO2 single DGD DC3 DC4 single DGD DC3 DO3 single DGD DC3 HD3 single DGD DO3 DHO3 single DGD DC4 DC5 single DGD DC4 DO4 single DGD DC4 HD4 single DGD DO4 DHO4 single DGD DC5 DO6 single DGD DC5 DC6 single DGD DC5 HD5 single DGD DO5 DC6 single DGD DO5 EC1 single DGD DC6 HD61 single DGD DC6 HD62 single DGD EC1 EC2 single DGD EC1 EO6 single DGD EC1 HE1 single DGD EC2 EC3 single DGD EC2 EO2 single DGD EC2 HE2 single DGD EO2 EHO2 single DGD EC3 EC4 single DGD EC3 EO3 single DGD EC3 HE3 single DGD EO3 EHO3 single DGD EC4 EC5 single DGD EC4 EO4 single DGD EC4 HE4 single DGD EO4 EHO4 single DGD EC5 EC6 single DGD EC5 EO6 single DGD EC5 HE5 single DGD EC6 EO5 single DGD EC6 HE61 single DGD EC6 HE62 single DGD EO5 EHO5 single # data_comp_DGG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DGG C16 C . 0.000 DGG C15 C . 0.000 DGG C14 C . 0.000 DGG C13 C . 0.000 DGG C12 C . 0.000 DGG C11 C . 0.000 DGG C10 C . 0.000 DGG C9 C . 0.000 DGG C8 C . 0.000 DGG C7 C . 0.000 DGG C6 C . 0.000 DGG C5 C . 0.000 DGG C4 C . 0.000 DGG C3 C . 0.000 DGG C2 C . 0.000 DGG C1 C . 0.000 DGG O1 O . 0.000 DGG O17 O . 0.000 DGG C17 C . 0.000 DGG C19 C . 0.000 DGG O19 O . 0.000 DGG C21 C . 0.000 DGG O21 O . 0.000 DGG C22 C . 0.000 DGG C23 C . 0.000 DGG C24 C . 0.000 DGG C25 C . 0.000 DGG C26 C . 0.000 DGG C27 C . 0.000 DGG C28 C . 0.000 DGG C29 C . 0.000 DGG C30 C . 0.000 DGG C39 C . 0.000 DGG C31 C . 0.000 DGG C32 C . 0.000 DGG C33 C . 0.000 DGG C34 C . 0.000 DGG C35 C . 0.000 DGG C36 C . 0.000 DGG C18 C . 0.000 DGG P P . 0.000 DGG OP1 O . 0.000 DGG OP2 O . 0.000 DGG OP3 O . 0.000 DGG OP4 O . 0.000 DGG C40 C . 0.000 DGG C41 C . 0.000 DGG O42 O . 0.000 DGG C43 C . 0.000 DGG O44 O . 0.000 DGG H361 H . 0.000 DGG H362 H . 0.000 DGG H363 H . 0.000 DGG H351 H . 0.000 DGG H352 H . 0.000 DGG H341 H . 0.000 DGG H342 H . 0.000 DGG H331 H . 0.000 DGG H332 H . 0.000 DGG H321 H . 0.000 DGG H322 H . 0.000 DGG H311 H . 0.000 DGG H312 H . 0.000 DGG H301 H . 0.000 DGG H391 H . 0.000 DGG H392 H . 0.000 DGG H291 H . 0.000 DGG H281 H . 0.000 DGG H282 H . 0.000 DGG H271 H . 0.000 DGG H272 H . 0.000 DGG H261 H . 0.000 DGG H262 H . 0.000 DGG H251 H . 0.000 DGG H252 H . 0.000 DGG H241 H . 0.000 DGG H242 H . 0.000 DGG H231 H . 0.000 DGG H232 H . 0.000 DGG H221 H . 0.000 DGG H222 H . 0.000 DGG H191 H . 0.000 DGG HOP1 H . 0.000 DGG H181 H . 0.000 DGG H182 H . 0.000 DGG H171 H . 0.000 DGG H172 H . 0.000 DGG HC21 H . 0.000 DGG HC22 H . 0.000 DGG HC31 H . 0.000 DGG HC32 H . 0.000 DGG HC41 H . 0.000 DGG HC42 H . 0.000 DGG HC51 H . 0.000 DGG HC52 H . 0.000 DGG HC61 H . 0.000 DGG HC62 H . 0.000 DGG HC71 H . 0.000 DGG HC72 H . 0.000 DGG HC81 H . 0.000 DGG HC82 H . 0.000 DGG HC91 H . 0.000 DGG HC92 H . 0.000 DGG H101 H . 0.000 DGG H102 H . 0.000 DGG H111 H . 0.000 DGG H112 H . 0.000 DGG H121 H . 0.000 DGG H122 H . 0.000 DGG H131 H . 0.000 DGG H132 H . 0.000 DGG H141 H . 0.000 DGG H142 H . 0.000 DGG H151 H . 0.000 DGG H152 H . 0.000 DGG H161 H . 0.000 DGG H162 H . 0.000 DGG H163 H . 0.000 DGG H401 H . 0.000 DGG H402 H . 0.000 DGG H411 H . 0.000 DGG H421 H . 0.000 DGG H431 H . 0.000 DGG H432 H . 0.000 DGG H441 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DGG C16 C15 single DGG C16 H161 single DGG C16 H162 single DGG C16 H163 single DGG C15 C14 single DGG C15 H151 single DGG C15 H152 single DGG C14 C13 single DGG C14 H141 single DGG C14 H142 single DGG C13 C12 single DGG C13 H131 single DGG C13 H132 single DGG C12 C11 single DGG C12 H121 single DGG C12 H122 single DGG C11 C10 single DGG C11 H111 single DGG C11 H112 single DGG C10 C9 single DGG C10 H101 single DGG C10 H102 single DGG C9 C8 single DGG C9 HC91 single DGG C9 HC92 single DGG C8 C7 single DGG C8 HC81 single DGG C8 HC82 single DGG C7 C6 single DGG C7 HC71 single DGG C7 HC72 single DGG C6 C5 single DGG C6 HC61 single DGG C6 HC62 single DGG C5 C4 single DGG C5 HC51 single DGG C5 HC52 single DGG C4 C3 single DGG C4 HC41 single DGG C4 HC42 single DGG C3 C2 single DGG C3 HC31 single DGG C3 HC32 single DGG C2 C1 single DGG C2 HC21 single DGG C2 HC22 single DGG C1 O1 double DGG C1 O17 single DGG O17 C17 single DGG C17 C19 single DGG C17 H171 single DGG C17 H172 single DGG C19 O19 single DGG C19 C18 single DGG C19 H191 single DGG O19 C21 single DGG C21 O21 double DGG C21 C22 single DGG C22 C23 single DGG C22 H221 single DGG C22 H222 single DGG C23 C24 single DGG C23 H231 single DGG C23 H232 single DGG C24 C25 single DGG C24 H241 single DGG C24 H242 single DGG C25 C26 single DGG C25 H251 single DGG C25 H252 single DGG C26 C27 single DGG C26 H261 single DGG C26 H262 single DGG C27 C28 single DGG C27 H271 single DGG C27 H272 single DGG C28 C29 single DGG C28 H281 single DGG C28 H282 single DGG C29 C30 single DGG C29 C39 single DGG C29 H291 single DGG C30 C39 single DGG C30 C31 single DGG C30 H301 single DGG C39 H391 single DGG C39 H392 single DGG C31 C32 single DGG C31 H311 single DGG C31 H312 single DGG C32 C33 single DGG C32 H321 single DGG C32 H322 single DGG C33 C34 single DGG C33 H331 single DGG C33 H332 single DGG C34 C35 single DGG C34 H341 single DGG C34 H342 single DGG C35 C36 single DGG C35 H351 single DGG C35 H352 single DGG C36 H361 single DGG C36 H362 single DGG C36 H363 single DGG C18 OP2 single DGG C18 H181 single DGG C18 H182 single DGG P OP1 single DGG P OP2 single DGG P OP3 double DGG P OP4 single DGG OP1 HOP1 single DGG OP4 C40 single DGG C40 C41 single DGG C40 H401 single DGG C40 H402 single DGG C41 O42 single DGG C41 C43 single DGG C41 H411 single DGG O42 H421 single DGG C43 O44 single DGG C43 H431 single DGG C43 H432 single DGG O44 H441 single # data_comp_DGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DGL N N . 0.000 DGL CA C . 0.000 DGL C C . 0.000 DGL O O . 0.000 DGL CB C . 0.000 DGL CG C . 0.000 DGL CD C . 0.000 DGL OE1 O . 0.000 DGL OE2 O . 0.000 DGL OXT O . 0.000 DGL H H . 0.000 DGL HN2 H . 0.000 DGL HA H . 0.000 DGL HB1 H . 0.000 DGL HB2 H . 0.000 DGL HG1 H . 0.000 DGL HG2 H . 0.000 DGL HE2 H . 0.000 DGL 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 DGL N CA single DGL N H single DGL N HN2 single DGL CA CB single DGL CA C single DGL CA HA single DGL C O double DGL C OXT single DGL CB CG single DGL CB HB1 single DGL CB HB2 single DGL CG CD single DGL CG HG1 single DGL CG HG2 single DGL CD OE1 double DGL CD OE2 single DGL OE2 HE2 single DGL OXT HXT single # data_comp_DGN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DGN N N . 0.000 DGN CA C . 0.000 DGN C C . 0.000 DGN O O . 0.000 DGN OXT O . 0.000 DGN CB C . 0.000 DGN CG C . 0.000 DGN CD C . 0.000 DGN OE1 O . 0.000 DGN NE2 N . 0.000 DGN H H . 0.000 DGN HN2 H . 0.000 DGN HA H . 0.000 DGN HB1 H . 0.000 DGN HB2 H . 0.000 DGN HG1 H . 0.000 DGN HG2 H . 0.000 DGN HE21 H . 0.000 DGN HE22 H . 0.000 DGN 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 DGN N CA single DGN N H single DGN N HN2 single DGN CA CB single DGN CA C single DGN CA HA single DGN C O double DGN C OXT single DGN OXT HXT single DGN CB CG single DGN CB HB1 single DGN CB HB2 single DGN CG CD single DGN CG HG1 single DGN CG HG2 single DGN CD OE1 double DGN CD NE2 single DGN NE2 HE21 single DGN NE2 HE22 single # data_comp_DGP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DGP P P . 0.000 DGP O1P O . 0.000 DGP O2P O . 0.000 DGP O3P O . 0.000 DGP O5* O . 0.000 DGP C5* C . 0.000 DGP C4* C . 0.000 DGP O4* O . 0.000 DGP C3* C . 0.000 DGP O3* O . 0.000 DGP C2* C . 0.000 DGP C1* C . 0.000 DGP N9 N . 0.000 DGP C8 C . 0.000 DGP N7 N . 0.000 DGP C5 C . 0.000 DGP C6 C . 0.000 DGP O6 O . 0.000 DGP N1 N . 0.000 DGP C2 C . 0.000 DGP N2 N . 0.000 DGP N3 N . 0.000 DGP C4 C . 0.000 DGP HOP2 H . 0.000 DGP HOP3 H . 0.000 DGP H5*1 H . 0.000 DGP H5*2 H . 0.000 DGP H4* H . 0.000 DGP H3* H . 0.000 DGP HO3* H . 0.000 DGP H2*1 H . 0.000 DGP H2*2 H . 0.000 DGP H1* H . 0.000 DGP H8 H . 0.000 DGP HN1 H . 0.000 DGP HN21 H . 0.000 DGP 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 DGP P O1P double DGP P O2P single DGP P O3P single DGP P O5* single DGP O2P HOP2 single DGP O3P HOP3 single DGP O5* C5* single DGP C5* C4* single DGP C5* H5*1 single DGP C5* H5*2 single DGP C4* O4* single DGP C4* C3* single DGP C4* H4* single DGP O4* C1* single DGP C3* O3* single DGP C3* C2* single DGP C3* H3* single DGP O3* HO3* single DGP C2* C1* single DGP C2* H2*1 single DGP C2* H2*2 single DGP C1* N9 single DGP C1* H1* single DGP N9 C8 single DGP N9 C4 single DGP C8 N7 double DGP C8 H8 single DGP N7 C5 single DGP C5 C6 single DGP C5 C4 double DGP C6 O6 double DGP C6 N1 single DGP N1 C2 single DGP N1 HN1 single DGP C2 N2 single DGP C2 N3 double DGP N2 HN21 single DGP N2 HN22 single DGP N3 C4 single # data_comp_DGT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DGT PG P . 0.000 DGT O1G O . 0.000 DGT O2G O . 0.000 DGT O3G O . 0.000 DGT O3B O . 0.000 DGT PB P . 0.000 DGT O1B O . 0.000 DGT O2B O . 0.000 DGT O3A O . 0.000 DGT PA P . 0.000 DGT O1A O . 0.000 DGT O2A O . 0.000 DGT O5* O . 0.000 DGT C5* C . 0.000 DGT C4* C . 0.000 DGT O4* O . 0.000 DGT C3* C . 0.000 DGT O3* O . 0.000 DGT C2* C . 0.000 DGT C1* C . 0.000 DGT N9 N . 0.000 DGT C8 C . 0.000 DGT N7 N . 0.000 DGT C5 C . 0.000 DGT C6 C . 0.000 DGT O6 O . 0.000 DGT N1 N . 0.000 DGT C2 C . 0.000 DGT N2 N . 0.000 DGT N3 N . 0.000 DGT C4 C . 0.000 DGT HOG2 H . 0.000 DGT HOG3 H . 0.000 DGT HOB2 H . 0.000 DGT HOA2 H . 0.000 DGT H5*1 H . 0.000 DGT H5*2 H . 0.000 DGT H4* H . 0.000 DGT H3* H . 0.000 DGT HO3* H . 0.000 DGT H2*1 H . 0.000 DGT H2*2 H . 0.000 DGT H1* H . 0.000 DGT H8 H . 0.000 DGT HN1 H . 0.000 DGT HN21 H . 0.000 DGT 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 DGT PG O1G double DGT PG O2G single DGT PG O3G single DGT PG O3B single DGT O2G HOG2 single DGT O3G HOG3 single DGT O3B PB single DGT PB O1B double DGT PB O2B single DGT PB O3A single DGT O2B HOB2 single DGT O3A PA single DGT PA O1A double DGT PA O2A single DGT PA O5* single DGT O2A HOA2 single DGT O5* C5* single DGT C5* C4* single DGT C5* H5*1 single DGT C5* H5*2 single DGT C4* O4* single DGT C4* C3* single DGT C4* H4* single DGT O4* C1* single DGT C3* O3* single DGT C3* C2* single DGT C3* H3* single DGT O3* HO3* single DGT C2* C1* single DGT C2* H2*1 single DGT C2* H2*2 single DGT C1* N9 single DGT C1* H1* single DGT N9 C8 single DGT N9 C4 single DGT C8 N7 double DGT C8 H8 single DGT N7 C5 single DGT C5 C6 single DGT C5 C4 double DGT C6 O6 double DGT C6 N1 single DGT N1 C2 single DGT N1 HN1 single DGT C2 N2 single DGT C2 N3 double DGT N2 HN21 single DGT N2 HN22 single DGT N3 C4 single # data_comp_DGX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DGX C1 C . 0.000 DGX C2 C . 0.000 DGX C3 C . 0.000 DGX O3 O . 0.000 DGX C4 C . 0.000 DGX C5 C . 0.000 DGX C6 C . 0.000 DGX C7 C . 0.000 DGX C8 C . 0.000 DGX C9 C . 0.000 DGX C10 C . 0.000 DGX C11 C . 0.000 DGX C12 C . 0.000 DGX O12 O . 0.000 DGX C13 C . 0.000 DGX C14 C . 0.000 DGX O14 O . 0.000 DGX C15 C . 0.000 DGX C16 C . 0.000 DGX C17 C . 0.000 DGX C18 C . 0.000 DGX C19 C . 0.000 DGX C20 C . 0.000 DGX C21 C . 0.000 DGX O21 O . 0.000 DGX C22 C . 0.000 DGX C23 C . 0.000 DGX O23 O . 0.000 DGX C1X C . 0.000 DGX C2X C . 0.000 DGX C3X C . 0.000 DGX O3X O . 0.000 DGX C4X C . 0.000 DGX O4X O . 0.000 DGX C5X C . 0.000 DGX O5X O . 0.000 DGX C6X C . 0.000 DGX C1Y C . 0.000 DGX C2Y C . 0.000 DGX C3Y C . 0.000 DGX O3Y O . 0.000 DGX C4Y C . 0.000 DGX O4Y O . 0.000 DGX C5Y C . 0.000 DGX O5Y O . 0.000 DGX C6Y C . 0.000 DGX C1Z C . 0.000 DGX C2Z C . 0.000 DGX C3Z C . 0.000 DGX O3Z O . 0.000 DGX C4Z C . 0.000 DGX O4Z O . 0.000 DGX C5Z C . 0.000 DGX O5Z O . 0.000 DGX C6Z C . 0.000 DGX H11 H . 0.000 DGX H12 H . 0.000 DGX H21 H . 0.000 DGX H22 H . 0.000 DGX H3 H . 0.000 DGX H41 H . 0.000 DGX H42 H . 0.000 DGX H5 H . 0.000 DGX H61 H . 0.000 DGX H62 H . 0.000 DGX H71 H . 0.000 DGX H72 H . 0.000 DGX H8 H . 0.000 DGX H9 H . 0.000 DGX H111 H . 0.000 DGX H112 H . 0.000 DGX H_12 H . 0.000 DGX HO12 H . 0.000 DGX HO14 H . 0.000 DGX H151 H . 0.000 DGX H152 H . 0.000 DGX H161 H . 0.000 DGX H162 H . 0.000 DGX H17 H . 0.000 DGX H181 H . 0.000 DGX H182 H . 0.000 DGX H183 H . 0.000 DGX H191 H . 0.000 DGX H192 H . 0.000 DGX H193 H . 0.000 DGX H211 H . 0.000 DGX H212 H . 0.000 DGX H_22 H . 0.000 DGX H1X H . 0.000 DGX H2X1 H . 0.000 DGX H2X2 H . 0.000 DGX H3X H . 0.000 DGX HOX3 H . 0.000 DGX H4X H . 0.000 DGX H5X H . 0.000 DGX H6X1 H . 0.000 DGX H6X2 H . 0.000 DGX H6X3 H . 0.000 DGX H1Y H . 0.000 DGX H2Y1 H . 0.000 DGX H2Y2 H . 0.000 DGX H3Y H . 0.000 DGX HOY3 H . 0.000 DGX H4Y H . 0.000 DGX H5Y H . 0.000 DGX H6Y1 H . 0.000 DGX H6Y2 H . 0.000 DGX H6Y3 H . 0.000 DGX H1Z H . 0.000 DGX H2Z1 H . 0.000 DGX H2Z2 H . 0.000 DGX H3Z H . 0.000 DGX HOZ3 H . 0.000 DGX H4Z H . 0.000 DGX HOZ4 H . 0.000 DGX H5Z H . 0.000 DGX H6Z1 H . 0.000 DGX H6Z2 H . 0.000 DGX H6Z3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DGX C1 C2 single DGX C1 C10 single DGX C1 H11 single DGX C1 H12 single DGX C2 C3 single DGX C2 H21 single DGX C2 H22 single DGX C3 C4 single DGX C3 O3 single DGX C3 H3 single DGX O3 C1X single DGX C4 C5 single DGX C4 H41 single DGX C4 H42 single DGX C5 C6 single DGX C5 C10 single DGX C5 H5 single DGX C6 C7 single DGX C6 H61 single DGX C6 H62 single DGX C7 C8 single DGX C7 H71 single DGX C7 H72 single DGX C8 C9 single DGX C8 C14 single DGX C8 H8 single DGX C9 C10 single DGX C9 C11 single DGX C9 H9 single DGX C10 C19 single DGX C11 C12 single DGX C11 H111 single DGX C11 H112 single DGX C12 C13 single DGX C12 O12 single DGX C12 H_12 single DGX O12 HO12 single DGX C13 C14 single DGX C13 C17 single DGX C13 C18 single DGX C14 C15 single DGX C14 O14 single DGX O14 HO14 single DGX C15 C16 single DGX C15 H151 single DGX C15 H152 single DGX C16 C17 single DGX C16 H161 single DGX C16 H162 single DGX C17 C20 single DGX C17 H17 single DGX C18 H181 single DGX C18 H182 single DGX C18 H183 single DGX C19 H191 single DGX C19 H192 single DGX C19 H193 single DGX C20 C21 single DGX C20 C22 double DGX C21 O21 single DGX C21 H211 single DGX C21 H212 single DGX O21 C23 single DGX C22 C23 single DGX C22 H_22 single DGX C23 O23 double DGX C1X C2X single DGX C1X O5X single DGX C1X H1X single DGX C2X C3X single DGX C2X H2X1 single DGX C2X H2X2 single DGX C3X C4X single DGX C3X O3X single DGX C3X H3X single DGX O3X HOX3 single DGX C4X C5X single DGX C4X O4X single DGX C4X H4X single DGX O4X C1Y single DGX C5X C6X single DGX C5X O5X single DGX C5X H5X single DGX C6X H6X1 single DGX C6X H6X2 single DGX C6X H6X3 single DGX C1Y C2Y single DGX C1Y O5Y single DGX C1Y H1Y single DGX C2Y C3Y single DGX C2Y H2Y1 single DGX C2Y H2Y2 single DGX C3Y C4Y single DGX C3Y O3Y single DGX C3Y H3Y single DGX O3Y HOY3 single DGX C4Y C5Y single DGX C4Y O4Y single DGX C4Y H4Y single DGX O4Y C1Z single DGX C5Y C6Y single DGX C5Y O5Y single DGX C5Y H5Y single DGX C6Y H6Y1 single DGX C6Y H6Y2 single DGX C6Y H6Y3 single DGX C1Z C2Z single DGX C1Z O5Z single DGX C1Z H1Z single DGX C2Z C3Z single DGX C2Z H2Z1 single DGX C2Z H2Z2 single DGX C3Z C4Z single DGX C3Z O3Z single DGX C3Z H3Z single DGX O3Z HOZ3 single DGX C4Z C5Z single DGX C4Z O4Z single DGX C4Z H4Z single DGX O4Z HOZ4 single DGX C5Z C6Z single DGX C5Z O5Z single DGX C5Z H5Z single DGX C6Z H6Z1 single DGX C6Z H6Z2 single DGX C6Z H6Z3 single # data_comp_DHB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHB C1 C . 0.000 DHB C2 C . 0.000 DHB C3 C . 0.000 DHB O3 O . 0.000 DHB C4 C . 0.000 DHB O4 O . 0.000 DHB C5 C . 0.000 DHB C6 C . 0.000 DHB C C . 0.000 DHB O1 O . 0.000 DHB O2 O . 0.000 DHB H2 H . 0.000 DHB H5 H . 0.000 DHB H6 H . 0.000 DHB HO2 H . 0.000 DHB HO3 H . 0.000 DHB 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 DHB C1 C2 double DHB C1 C6 single DHB C1 C single DHB C2 C3 single DHB C2 H2 single DHB C3 O3 single DHB C3 C4 double DHB O3 HO3 single DHB C4 O4 single DHB C4 C5 single DHB O4 HO4 single DHB C5 C6 double DHB C5 H5 single DHB C6 H6 single DHB C O1 double DHB C O2 single DHB O2 HO2 single # data_comp_DHD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHD C1 C . 0.000 DHD C2 C . 0.000 DHD C3 C . 0.000 DHD C4 C . 0.000 DHD C5 C . 0.000 DHD O11 O . 0.000 DHD O12 O . 0.000 DHD O51 O . 0.000 DHD O52 O . 0.000 DHD O4 O . 0.000 DHD O2 O . 0.000 DHD HO1 H . 0.000 DHD HO5 H . 0.000 DHD H31 H . 0.000 DHD H32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DHD C1 C2 single DHD C1 O11 double DHD C1 O12 single DHD C2 C3 single DHD C2 O2 double DHD C3 C4 single DHD C3 H31 single DHD C3 H32 single DHD C4 C5 single DHD C4 O4 double DHD C5 O51 single DHD C5 O52 double DHD O12 HO1 single DHD O51 HO5 single # data_comp_DHE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHE FE FE . 0.000 DHE CHA C . 0.000 DHE CHB C . 0.000 DHE CHC C . 0.000 DHE CHD C . 0.000 DHE N_A N . 0.000 DHE C1A C . 0.000 DHE C2A C . 0.000 DHE C3A C . 0.000 DHE C4A C . 0.000 DHE CMA C . 0.000 DHE CAA C . 0.000 DHE CBA C . 0.000 DHE CGA C . 0.000 DHE O1A O . 0.000 DHE O2A O . 0.000 DHE N_B N . 0.000 DHE C1B C . 0.000 DHE C2B C . 0.000 DHE OMB O . 0.000 DHE C3B C . 0.000 DHE CGB C . 0.000 DHE CAB C . 0.000 DHE CBB C . 0.000 DHE O1B O . 0.000 DHE O2B O . 0.000 DHE C4B C . 0.000 DHE N_C N . 0.000 DHE C1C C . 0.000 DHE C2C C . 0.000 DHE OMC O . 0.000 DHE C3C C . 0.000 DHE CGC C . 0.000 DHE CAC C . 0.000 DHE CBC C . 0.000 DHE O1C O . 0.000 DHE O2C O . 0.000 DHE C4C C . 0.000 DHE N_D N . 0.000 DHE C1D C . 0.000 DHE C2D C . 0.000 DHE C3D C . 0.000 DHE C4D C . 0.000 DHE CMD C . 0.000 DHE CAD C . 0.000 DHE CBD C . 0.000 DHE CGD C . 0.000 DHE O1D O . 0.000 DHE O2D O . 0.000 DHE HHA H . 0.000 DHE HHB H . 0.000 DHE HHC H . 0.000 DHE HHD H . 0.000 DHE HMA1 H . 0.000 DHE HMA2 H . 0.000 DHE HMA3 H . 0.000 DHE HAA1 H . 0.000 DHE HAA2 H . 0.000 DHE HBA1 H . 0.000 DHE HBA2 H . 0.000 DHE H2A H . 0.000 DHE HGB1 H . 0.000 DHE HGB2 H . 0.000 DHE HGB3 H . 0.000 DHE HAB1 H . 0.000 DHE HAB2 H . 0.000 DHE H2B H . 0.000 DHE HGC1 H . 0.000 DHE HGC2 H . 0.000 DHE HGC3 H . 0.000 DHE HAC1 H . 0.000 DHE HAC2 H . 0.000 DHE H2C H . 0.000 DHE HMD1 H . 0.000 DHE HMD2 H . 0.000 DHE HMD3 H . 0.000 DHE HAD1 H . 0.000 DHE HAD2 H . 0.000 DHE HBD1 H . 0.000 DHE HBD2 H . 0.000 DHE H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DHE FE N_A single DHE FE N_B single DHE FE N_C single DHE FE N_D single DHE CHA C1A double DHE CHA C4D single DHE CHA HHA single DHE CHB C4A double DHE CHB C1B single DHE CHB HHB single DHE CHC C4B double DHE CHC C1C single DHE CHC HHC single DHE CHD C4C double DHE CHD C1D single DHE CHD HHD single DHE N_A C1A single DHE N_A C4A single DHE C1A C2A single DHE C2A C3A double DHE C2A CAA single DHE C3A C4A single DHE C3A CMA single DHE CMA HMA1 single DHE CMA HMA2 single DHE CMA HMA3 single DHE CAA CBA single DHE CAA HAA1 single DHE CAA HAA2 single DHE CBA CGA single DHE CBA HBA1 single DHE CBA HBA2 single DHE CGA O1A double DHE CGA O2A single DHE O2A H2A single DHE N_B C1B double DHE N_B C4B single DHE C1B C2B single DHE C2B C3B single DHE C2B OMB double DHE C3B C4B single DHE C3B CAB single DHE C3B CGB single DHE CGB HGB1 single DHE CGB HGB2 single DHE CGB HGB3 single DHE CAB CBB single DHE CAB HAB1 single DHE CAB HAB2 single DHE CBB O1B double DHE CBB O2B single DHE O2B H2B single DHE N_C C1C double DHE N_C C4C single DHE C1C C2C single DHE C2C C3C single DHE C2C OMC double DHE C3C C4C single DHE C3C CAC single DHE C3C CGC single DHE CGC HGC1 single DHE CGC HGC2 single DHE CGC HGC3 single DHE CAC CBC single DHE CAC HAC1 single DHE CAC HAC2 single DHE CBC O1C double DHE CBC O2C single DHE O2C H2C single DHE N_D C1D single DHE N_D C4D single DHE C1D C2D double DHE C2D C3D single DHE C2D CMD single DHE C3D C4D double DHE C3D CAD single DHE CMD HMD1 single DHE CMD HMD2 single DHE CMD HMD3 single DHE CAD CBD single DHE CAD HAD1 single DHE CAD HAD2 single DHE CBD CGD single DHE CBD HBD1 single DHE CBD HBD2 single DHE CGD O1D double DHE CGD O2D single DHE O2D H2D single # data_comp_DHF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHF N1 N . 0.000 DHF C2 C . 0.000 DHF NA2 N . 0.000 DHF N3 N . 0.000 DHF C4 C . 0.000 DHF O4 O . 0.000 DHF C4A C . 0.000 DHF N5 N . 0.000 DHF C6 C . 0.000 DHF C7 C . 0.000 DHF N8 N . 0.000 DHF C8A C . 0.000 DHF C9 C . 0.000 DHF N10 N . 0.000 DHF C11 C . 0.000 DHF C12 C . 0.000 DHF C13 C . 0.000 DHF C14 C . 0.000 DHF C15 C . 0.000 DHF C16 C . 0.000 DHF C C . 0.000 DHF O O . 0.000 DHF N N . 0.000 DHF CA C . 0.000 DHF CB C . 0.000 DHF CG C . 0.000 DHF CD C . 0.000 DHF OE1 O . 0.000 DHF OE2 O . 0.000 DHF CT C . 0.000 DHF O1 O . 0.000 DHF O2 O . 0.000 DHF HN1 H . 0.000 DHF HN21 H . 0.000 DHF HN22 H . 0.000 DHF H71 H . 0.000 DHF H72 H . 0.000 DHF HN8 H . 0.000 DHF H91 H . 0.000 DHF H92 H . 0.000 DHF HN0 H . 0.000 DHF H12 H . 0.000 DHF H13 H . 0.000 DHF H15 H . 0.000 DHF H16 H . 0.000 DHF HN H . 0.000 DHF HA H . 0.000 DHF HB1 H . 0.000 DHF HB2 H . 0.000 DHF HG1 H . 0.000 DHF HG2 H . 0.000 DHF HOE2 H . 0.000 DHF 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 DHF N1 C2 single DHF N1 C8A single DHF N1 HN1 single DHF C2 NA2 single DHF C2 N3 double DHF NA2 HN21 single DHF NA2 HN22 single DHF N3 C4 single DHF C4 O4 double DHF C4 C4A single DHF C4A N5 single DHF C4A C8A double DHF N5 C6 double DHF C6 C7 single DHF C6 C9 single DHF C7 N8 single DHF C7 H71 single DHF C7 H72 single DHF N8 C8A single DHF N8 HN8 single DHF C9 N10 single DHF C9 H91 single DHF C9 H92 single DHF N10 C14 single DHF N10 HN0 single DHF C11 C12 double DHF C11 C16 single DHF C11 C single DHF C12 C13 single DHF C12 H12 single DHF C13 C14 double DHF C13 H13 single DHF C14 C15 single DHF C15 C16 double DHF C15 H15 single DHF C16 H16 single DHF C O double DHF C N single DHF N CA single DHF N HN single DHF CA CB single DHF CA CT single DHF CA HA single DHF CB CG single DHF CB HB1 single DHF CB HB2 single DHF CG CD single DHF CG HG1 single DHF CG HG2 single DHF CD OE1 double DHF CD OE2 single DHF OE2 HOE2 single DHF CT O1 double DHF CT O2 single DHF O2 HO2 single # data_comp_DHG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHG C1 C . 0.000 DHG C2 C . 0.000 DHG C3 C . 0.000 DHG C4 C . 0.000 DHG C5 C . 0.000 DHG C6 C . 0.000 DHG C7 C . 0.000 DHG C8 C . 0.000 DHG C9 C . 0.000 DHG C10 C . 0.000 DHG C11 C . 0.000 DHG C12 C . 0.000 DHG O1 O . 0.000 DHG N N . 0.000 DHG CH1 C . 0.000 DHG CH2 C . 0.000 DHG CH3 C . 0.000 DHG CH4 C . 0.000 DHG CH5 C . 0.000 DHG CH6 C . 0.000 DHG O1P O . 0.000 DHG O2P O . 0.000 DHG O3P O . 0.000 DHG P P . 0.000 DHG OG1 O . 0.000 DHG CG1 C . 0.000 DHG CG2 C . 0.000 DHG OG2 O . 0.000 DHG H21 H . 0.000 DHG H22 H . 0.000 DHG H31 H . 0.000 DHG H32 H . 0.000 DHG H41 H . 0.000 DHG H42 H . 0.000 DHG H51 H . 0.000 DHG H52 H . 0.000 DHG H61 H . 0.000 DHG H62 H . 0.000 DHG H71 H . 0.000 DHG H72 H . 0.000 DHG H81 H . 0.000 DHG H82 H . 0.000 DHG H91 H . 0.000 DHG H92 H . 0.000 DHG H101 H . 0.000 DHG H102 H . 0.000 DHG H111 H . 0.000 DHG H112 H . 0.000 DHG H121 H . 0.000 DHG H122 H . 0.000 DHG H123 H . 0.000 DHG HN H . 0.000 DHG HH11 H . 0.000 DHG HH12 H . 0.000 DHG HH2 H . 0.000 DHG HH31 H . 0.000 DHG HH32 H . 0.000 DHG HH41 H . 0.000 DHG HH42 H . 0.000 DHG HH51 H . 0.000 DHG HH52 H . 0.000 DHG HH61 H . 0.000 DHG HH62 H . 0.000 DHG HH63 H . 0.000 DHG HOP2 H . 0.000 DHG HG11 H . 0.000 DHG HG12 H . 0.000 DHG HG21 H . 0.000 DHG HG22 H . 0.000 DHG HOG2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DHG C1 C2 single DHG C1 N single DHG C1 O1 double DHG C2 C3 single DHG C2 H21 single DHG C2 H22 single DHG C3 C4 single DHG C3 H31 single DHG C3 H32 single DHG C4 C5 single DHG C4 H41 single DHG C4 H42 single DHG C5 C6 single DHG C5 H51 single DHG C5 H52 single DHG C6 C7 single DHG C6 H61 single DHG C6 H62 single DHG C7 C8 single DHG C7 H71 single DHG C7 H72 single DHG C8 C9 single DHG C8 H81 single DHG C8 H82 single DHG C9 C10 single DHG C9 H91 single DHG C9 H92 single DHG C10 C11 single DHG C10 H101 single DHG C10 H102 single DHG C11 C12 single DHG C11 H111 single DHG C11 H112 single DHG C12 H121 single DHG C12 H122 single DHG C12 H123 single DHG N CH2 single DHG N HN single DHG CH1 CH2 single DHG CH1 O3P single DHG CH1 HH11 single DHG CH1 HH12 single DHG CH2 CH3 single DHG CH2 HH2 single DHG CH3 CH4 single DHG CH3 HH31 single DHG CH3 HH32 single DHG CH4 CH5 single DHG CH4 HH41 single DHG CH4 HH42 single DHG CH5 CH6 single DHG CH5 HH51 single DHG CH5 HH52 single DHG CH6 HH61 single DHG CH6 HH62 single DHG CH6 HH63 single DHG O1P P double DHG O2P P single DHG O2P HOP2 single DHG O3P P single DHG P OG1 single DHG OG1 CG1 single DHG CG1 CG2 single DHG CG1 HG11 single DHG CG1 HG12 single DHG CG2 OG2 single DHG CG2 HG21 single DHG CG2 HG22 single DHG OG2 HOG2 single # data_comp_DHI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHI N N . 0.000 DHI CA C . 0.000 DHI C C . 0.000 DHI O O . 0.000 DHI CB C . 0.000 DHI CG C . 0.000 DHI ND1 N . 1.000 DHI CD2 C . 0.000 DHI CE1 C . 0.000 DHI NE2 N . 0.000 DHI OXT O . 0.000 DHI H H . 0.000 DHI HN2 H . 0.000 DHI HA H . 0.000 DHI HB1 H . 0.000 DHI HB2 H . 0.000 DHI HD1 H . 0.000 DHI HD2 H . 0.000 DHI HE1 H . 0.000 DHI HE2 H . 0.000 DHI 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 DHI N CA single DHI N H single DHI N HN2 single DHI CA C single DHI CA CB single DHI CA HA single DHI C O double DHI C OXT single DHI CB CG single DHI CB HB1 single DHI CB HB2 single DHI CG ND1 single DHI CG CD2 double DHI ND1 CE1 double DHI ND1 HD1 single DHI CD2 NE2 single DHI CD2 HD2 single DHI CE1 NE2 single DHI CE1 HE1 single DHI NE2 HE2 single DHI OXT HXT single # data_comp_DHN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHN N N . 0.000 DHN CA C . 0.000 DHN CB C . 0.000 DHN CG C . 0.000 DHN CD C . 0.000 DHN OG O . 0.000 DHN C C . 0.000 DHN O O . 0.000 DHN OXT O . 0.000 DHN HN1 H . 0.000 DHN HN2 H . 0.000 DHN HA H . 0.000 DHN HB1 H . 0.000 DHN HB2 H . 0.000 DHN HG1 H . 0.000 DHN HG2 H . 0.000 DHN HD1 H . 0.000 DHN HD2 H . 0.000 DHN HOG H . 0.000 DHN 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 DHN N CA single DHN N HN1 single DHN N HN2 single DHN CA CB single DHN CA C single DHN CA HA single DHN CB CG single DHN CB HB1 single DHN CB HB2 single DHN CG CD single DHN CG HG1 single DHN CG HG2 single DHN CD OG single DHN CD HD1 single DHN CD HD2 single DHN OG HOG single DHN C O double DHN C OXT single DHN OXT HXT single # data_comp_DHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHP N1 N . 0.000 DHP C1 C . 0.000 DHP O3 O . 0.000 DHP C2 C . 0.000 DHP O2 O . 0.000 DHP C3 C . 0.000 DHP O1 O . 0.000 DHP C4 C . 0.000 DHP C5 C . 0.000 DHP C6 C . 0.000 DHP C7 C . 0.000 DHP C8 C . 0.000 DHP C9 C . 0.000 DHP C10 C . 0.000 DHP C11 C . 0.000 DHP C12 C . 0.000 DHP C13 C . 0.000 DHP C14 C . 0.000 DHP HN1 H . 0.000 DHP HO3 H . 0.000 DHP H51 H . 0.000 DHP H52 H . 0.000 DHP H61 H . 0.000 DHP H62 H . 0.000 DHP H71 H . 0.000 DHP H72 H . 0.000 DHP H81 H . 0.000 DHP H82 H . 0.000 DHP H91 H . 0.000 DHP H92 H . 0.000 DHP H101 H . 0.000 DHP H102 H . 0.000 DHP H111 H . 0.000 DHP H112 H . 0.000 DHP H121 H . 0.000 DHP H122 H . 0.000 DHP H131 H . 0.000 DHP H132 H . 0.000 DHP H141 H . 0.000 DHP H142 H . 0.000 DHP H143 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DHP N1 C2 single DHP N1 C3 single DHP N1 HN1 single DHP C1 C2 single DHP C1 C4 double DHP C1 O3 single DHP O3 HO3 single DHP C2 O2 double DHP C3 C4 single DHP C3 O1 double DHP C4 C5 single DHP C5 C6 single DHP C5 H51 single DHP C5 H52 single DHP C6 C7 single DHP C6 H61 single DHP C6 H62 single DHP C7 C8 single DHP C7 H71 single DHP C7 H72 single DHP C8 C9 single DHP C8 H81 single DHP C8 H82 single DHP C9 C10 single DHP C9 H91 single DHP C9 H92 single DHP C10 C11 single DHP C10 H101 single DHP C10 H102 single DHP C11 C12 single DHP C11 H111 single DHP C11 H112 single DHP C12 C13 single DHP C12 H121 single DHP C12 H122 single DHP C13 C14 single DHP C13 H131 single DHP C13 H132 single DHP C14 H141 single DHP C14 H142 single DHP C14 H143 single # data_comp_DHQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHQ C1 C . 0.000 DHQ O O . 0.000 DHQ N2 N . 0.000 DHQ C3 C . 0.000 DHQ C4 C . 0.000 DHQ C4A C . 0.000 DHQ C5 C . 0.000 DHQ C6 C . 0.000 DHQ C7 C . 0.000 DHQ C8 C . 0.000 DHQ C8A C . 0.000 DHQ C9 C . 0.000 DHQ HN2 H . 0.000 DHQ H31 H . 0.000 DHQ H32 H . 0.000 DHQ H41 H . 0.000 DHQ H42 H . 0.000 DHQ H6 H . 0.000 DHQ H7 H . 0.000 DHQ H8 H . 0.000 DHQ H91 H . 0.000 DHQ H92 H . 0.000 DHQ H93 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DHQ C1 N2 single DHQ C1 C8A single DHQ C1 O double DHQ N2 C3 single DHQ N2 HN2 single DHQ C3 C4 single DHQ C3 H31 single DHQ C3 H32 single DHQ C4 C4A single DHQ C4 H41 single DHQ C4 H42 single DHQ C4A C5 double DHQ C4A C8A single DHQ C5 C6 single DHQ C5 C9 single DHQ C6 C7 double DHQ C6 H6 single DHQ C7 C8 single DHQ C7 H7 single DHQ C8 C8A double DHQ C8 H8 single DHQ C9 H91 single DHQ C9 H92 single DHQ C9 H93 single # data_comp_DHT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHT C1 C . 0.000 DHT C2 C . 0.000 DHT C3 C . 0.000 DHT O3 O . 0.000 DHT C4 C . 0.000 DHT C5 C . 0.000 DHT C6 C . 0.000 DHT C7 C . 0.000 DHT C8 C . 0.000 DHT C9 C . 0.000 DHT C10 C . 0.000 DHT C11 C . 0.000 DHT C12 C . 0.000 DHT C13 C . 0.000 DHT C14 C . 0.000 DHT C15 C . 0.000 DHT C16 C . 0.000 DHT C17 C . 0.000 DHT O17 O . 0.000 DHT C18 C . 0.000 DHT C19 C . 0.000 DHT H11 H . 0.000 DHT H12 H . 0.000 DHT H21 H . 0.000 DHT H22 H . 0.000 DHT H41 H . 0.000 DHT H42 H . 0.000 DHT H5 H . 0.000 DHT H61 H . 0.000 DHT H62 H . 0.000 DHT H71 H . 0.000 DHT H72 H . 0.000 DHT H8 H . 0.000 DHT H9 H . 0.000 DHT H111 H . 0.000 DHT H112 H . 0.000 DHT H121 H . 0.000 DHT H122 H . 0.000 DHT H14 H . 0.000 DHT H151 H . 0.000 DHT H152 H . 0.000 DHT H161 H . 0.000 DHT H162 H . 0.000 DHT H17 H . 0.000 DHT HO7 H . 0.000 DHT H181 H . 0.000 DHT H182 H . 0.000 DHT H183 H . 0.000 DHT H191 H . 0.000 DHT H192 H . 0.000 DHT H193 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DHT C1 C2 single DHT C1 C10 single DHT C1 H11 single DHT C1 H12 single DHT C2 C3 single DHT C2 H21 single DHT C2 H22 single DHT C3 O3 double DHT C3 C4 single DHT C4 C5 single DHT C4 H41 single DHT C4 H42 single DHT C5 C6 single DHT C5 C10 single DHT C5 H5 single DHT C6 C7 single DHT C6 H61 single DHT C6 H62 single DHT C7 C8 single DHT C7 H71 single DHT C7 H72 single DHT C8 C9 single DHT C8 C14 single DHT C8 H8 single DHT C9 C10 single DHT C9 C11 single DHT C9 H9 single DHT C10 C19 single DHT C11 C12 single DHT C11 H111 single DHT C11 H112 single DHT C12 C13 single DHT C12 H121 single DHT C12 H122 single DHT C13 C14 single DHT C13 C17 single DHT C13 C18 single DHT C14 C15 single DHT C14 H14 single DHT C15 C16 single DHT C15 H151 single DHT C15 H152 single DHT C16 C17 single DHT C16 H161 single DHT C16 H162 single DHT C17 O17 single DHT C17 H17 single DHT O17 HO7 single DHT C18 H181 single DHT C18 H182 single DHT C18 H183 single DHT C19 H191 single DHT C19 H192 single DHT C19 H193 single # data_comp_DHU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHU P P . 0.000 DHU O1P O . 0.000 DHU O2P O . 0.000 DHU O3P O . 0.000 DHU O5* O . 0.000 DHU C5* C . 0.000 DHU C4* C . 0.000 DHU O4* O . 0.000 DHU C3* C . 0.000 DHU O3* O . 0.000 DHU C2* C . 0.000 DHU O2* O . 0.000 DHU C1* C . 0.000 DHU N1 N . 0.000 DHU C2 C . 0.000 DHU O2 O . 0.000 DHU N3 N . 0.000 DHU C4 C . 0.000 DHU O4 O . 0.000 DHU C5 C . 0.000 DHU C6 C . 0.000 DHU HOP2 H . 0.000 DHU HOP3 H . 0.000 DHU H5*1 H . 0.000 DHU H5*2 H . 0.000 DHU H4* H . 0.000 DHU H3* H . 0.000 DHU HO3* H . 0.000 DHU H2* H . 0.000 DHU HO2* H . 0.000 DHU H1* H . 0.000 DHU HN3 H . 0.000 DHU H51 H . 0.000 DHU H52 H . 0.000 DHU H61 H . 0.000 DHU 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 DHU P O1P double DHU P O2P single DHU P O3P single DHU P O5* single DHU O2P HOP2 single DHU O3P HOP3 single DHU O5* C5* single DHU C5* C4* single DHU C5* H5*1 single DHU C5* H5*2 single DHU C4* O4* single DHU C4* C3* single DHU C4* H4* single DHU O4* C1* single DHU C3* C2* single DHU C3* O3* single DHU C3* H3* single DHU O3* HO3* single DHU C2* C1* single DHU C2* O2* single DHU C2* H2* single DHU O2* HO2* single DHU C1* N1 single DHU C1* H1* single DHU N1 C2 single DHU N1 C6 single DHU C2 N3 single DHU C2 O2 double DHU N3 C4 single DHU N3 HN3 single DHU C4 C5 single DHU C4 O4 double DHU C5 C6 single DHU C5 H51 single DHU C5 H52 single DHU C6 H61 single DHU C6 H62 single # data_comp_DHY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHY C1 C . 0.000 DHY C2 C . 0.000 DHY C3 C . 0.000 DHY C4 C . 0.000 DHY C5 C . 0.000 DHY C6 C . 0.000 DHY C7 C . 0.000 DHY C8 C . 0.000 DHY O1 O . 0.000 DHY O2 O . 0.000 DHY O3 O . 0.000 DHY O4 O . 0.000 DHY H2 H . 0.000 DHY H5 H . 0.000 DHY H6 H . 0.000 DHY H71 H . 0.000 DHY H72 H . 0.000 DHY HO2 H . 0.000 DHY HO3 H . 0.000 DHY 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 DHY C1 C2 double DHY C1 C6 single DHY C1 C7 single DHY C2 C3 single DHY C2 H2 single DHY C3 C4 double DHY C3 O3 single DHY C4 C5 single DHY C4 O4 single DHY C5 C6 double DHY C5 H5 single DHY C6 H6 single DHY C7 C8 single DHY C7 H71 single DHY C7 H72 single DHY C8 O1 double DHY C8 O2 single DHY O2 HO2 single DHY O3 HO3 single DHY O4 HO4 single # data_comp_DHZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DHZ N1 N . 0.000 DHZ C2 C . 0.000 DHZ O2 O . 0.000 DHZ N3 N . 0.000 DHZ C4 C . 0.000 DHZ C5 C . 0.000 DHZ C6 C . 0.000 DHZ 'C1'' C . 0.000 DHZ 'C2'' C . 0.000 DHZ 'O2'' O . 0.000 DHZ 'C3'' C . 0.000 DHZ 'O3'' O . 0.000 DHZ 'C4'' C . 0.000 DHZ 'O4'' O . 0.000 DHZ 'C5'' C . 0.000 DHZ 'O5'' O . 0.000 DHZ HN3 H . 0.000 DHZ H41 H . 0.000 DHZ H42 H . 0.000 DHZ H5 H . 0.000 DHZ H6 H . 0.000 DHZ 'H1'' H . 0.000 DHZ 'H2'' H . 0.000 DHZ HO2 H . 0.000 DHZ 'H3'' H . 0.000 DHZ HO3 H . 0.000 DHZ 'H4'' H . 0.000 DHZ 'H5'1' H . 0.000 DHZ 'H5'2' H . 0.000 DHZ 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 DHZ N1 C2 single DHZ N1 C6 single DHZ N1 'C1'' single DHZ C2 N3 single DHZ C2 O2 double DHZ N3 C4 single DHZ N3 HN3 single DHZ C4 C5 single DHZ C4 H41 single DHZ C4 H42 single DHZ C5 C6 double DHZ C5 H5 single DHZ C6 H6 single DHZ 'C1'' 'C2'' single DHZ 'C1'' 'O4'' single DHZ 'C1'' 'H1'' single DHZ 'C2'' 'C3'' single DHZ 'C2'' 'O2'' single DHZ 'C2'' 'H2'' single DHZ 'O2'' HO2 single DHZ 'C3'' 'C4'' single DHZ 'C3'' 'O3'' single DHZ 'C3'' 'H3'' single DHZ 'O3'' HO3 single DHZ 'C4'' 'C5'' single DHZ 'C4'' 'O4'' single DHZ 'C4'' 'H4'' single DHZ 'C5'' 'O5'' single DHZ 'C5'' 'H5'1' single DHZ 'C5'' 'H5'2' single DHZ 'O5'' HO5 single # data_comp_DI2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DI2 B1 B . 0.000 DI2 C C . 0.000 DI2 C2 C . 0.000 DI2 C3 C . 0.000 DI2 C4 C . 0.000 DI2 C5 C . 0.000 DI2 C6 C . 0.000 DI2 C7 C . 0.000 DI2 C8 C . 0.000 DI2 C9 C . 0.000 DI2 C10 C . 0.000 DI2 C11 C . 0.000 DI2 C12 C . 0.000 DI2 C13 C . 0.000 DI2 C14 C . 0.000 DI2 C15 C . 0.000 DI2 C16 C . 0.000 DI2 C17 C . 0.000 DI2 C18 C . 0.000 DI2 C19 C . 0.000 DI2 C20 C . 0.000 DI2 C21 C . 0.000 DI2 N N . 0.000 DI2 N1 N . 0.000 DI2 N2 N . 0.000 DI2 N3 N . 0.000 DI2 O O . 0.000 DI2 O1 O . 0.000 DI2 O2 O . 0.000 DI2 O3 O . 0.000 DI2 O4 O . 0.000 DI2 H H . 0.000 DI2 H21 H . 0.000 DI2 H22 H . 0.000 DI2 H31 H . 0.000 DI2 H32 H . 0.000 DI2 H41 H . 0.000 DI2 H42 H . 0.000 DI2 H51 H . 0.000 DI2 H52 H . 0.000 DI2 H6 H . 0.000 DI2 H81 H . 0.000 DI2 H82 H . 0.000 DI2 H91 H . 0.000 DI2 H92 H . 0.000 DI2 H101 H . 0.000 DI2 H102 H . 0.000 DI2 H121 H . 0.000 DI2 H122 H . 0.000 DI2 H13 H . 0.000 DI2 H151 H . 0.000 DI2 H152 H . 0.000 DI2 H153 H . 0.000 DI2 H16 H . 0.000 DI2 H17 H . 0.000 DI2 H18 H . 0.000 DI2 H19 H . 0.000 DI2 H_21 H . 0.000 DI2 HN H . 0.000 DI2 HN11 H . 0.000 DI2 HN12 H . 0.000 DI2 HN3 H . 0.000 DI2 HO H . 0.000 DI2 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 DI2 B1 C single DI2 B1 O single DI2 B1 O1 single DI2 C C2 single DI2 C N single DI2 C H single DI2 C2 C3 single DI2 C2 H21 single DI2 C2 H22 single DI2 C3 C4 single DI2 C3 H31 single DI2 C3 H32 single DI2 C4 C5 single DI2 C4 H41 single DI2 C4 H42 single DI2 C5 N1 single DI2 C5 H51 single DI2 C5 H52 single DI2 C6 N2 single DI2 C6 C7 single DI2 C6 C8 single DI2 C6 H6 single DI2 C7 N single DI2 C7 O2 double DI2 C8 C9 single DI2 C8 H81 single DI2 C8 H82 single DI2 C9 C10 single DI2 C9 H91 single DI2 C9 H92 single DI2 C10 N2 single DI2 C10 H101 single DI2 C10 H102 single DI2 C11 N2 single DI2 C11 C13 single DI2 C11 O3 double DI2 C12 C13 single DI2 C12 C20 single DI2 C12 H121 single DI2 C12 H122 single DI2 C13 N3 single DI2 C13 H13 single DI2 C14 N3 single DI2 C14 C15 single DI2 C14 O4 double DI2 C15 H151 single DI2 C15 H152 single DI2 C15 H153 single DI2 C16 C17 double DI2 C16 C21 single DI2 C16 H16 single DI2 C17 C18 single DI2 C17 H17 single DI2 C18 C19 double DI2 C18 H18 single DI2 C19 C20 single DI2 C19 H19 single DI2 C20 C21 double DI2 C21 H_21 single DI2 N HN single DI2 N1 HN11 single DI2 N1 HN12 single DI2 N3 HN3 single DI2 O HO single DI2 O1 HO1 single # data_comp_DI3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DI3 B1 B . 0.000 DI3 C C . 0.000 DI3 C2 C . 0.000 DI3 C3 C . 0.000 DI3 C4 C . 0.000 DI3 C5 C . 0.000 DI3 C6 C . 0.000 DI3 C7 C . 0.000 DI3 C8 C . 0.000 DI3 C9 C . 0.000 DI3 C10 C . 0.000 DI3 C11 C . 0.000 DI3 C12 C . 0.000 DI3 C13 C . 0.000 DI3 C14 C . 0.000 DI3 C15 C . 0.000 DI3 C16 C . 0.000 DI3 C17 C . 0.000 DI3 C18 C . 0.000 DI3 C19 C . 0.000 DI3 C20 C . 0.000 DI3 C21 C . 0.000 DI3 C22 C . 0.000 DI3 N N . 0.000 DI3 N1 N . 0.000 DI3 N2 N . 0.000 DI3 N3 N . 0.000 DI3 N4 N . 0.000 DI3 O O . 0.000 DI3 O1 O . 0.000 DI3 O2 O . 0.000 DI3 O3 O . 0.000 DI3 O4 O . 0.000 DI3 H H . 0.000 DI3 H21 H . 0.000 DI3 H22 H . 0.000 DI3 H31 H . 0.000 DI3 H32 H . 0.000 DI3 H41 H . 0.000 DI3 H42 H . 0.000 DI3 H51 H . 0.000 DI3 H52 H . 0.000 DI3 H7 H . 0.000 DI3 H91 H . 0.000 DI3 H92 H . 0.000 DI3 H101 H . 0.000 DI3 H102 H . 0.000 DI3 H111 H . 0.000 DI3 H112 H . 0.000 DI3 H131 H . 0.000 DI3 H132 H . 0.000 DI3 H14 H . 0.000 DI3 H161 H . 0.000 DI3 H162 H . 0.000 DI3 H163 H . 0.000 DI3 H17 H . 0.000 DI3 H18 H . 0.000 DI3 H19 H . 0.000 DI3 H20 H . 0.000 DI3 H_22 H . 0.000 DI3 HN H . 0.000 DI3 HN1 H . 0.000 DI3 HN21 H . 0.000 DI3 HN22 H . 0.000 DI3 HN4 H . 0.000 DI3 HO H . 0.000 DI3 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 DI3 B1 C single DI3 B1 O single DI3 B1 O1 single DI3 C C2 single DI3 C N single DI3 C H single DI3 C2 C3 single DI3 C2 H21 single DI3 C2 H22 single DI3 C3 C4 single DI3 C3 H31 single DI3 C3 H32 single DI3 C4 C5 single DI3 C4 H41 single DI3 C4 H42 single DI3 C5 C6 single DI3 C5 H51 single DI3 C5 H52 single DI3 C6 N1 double DI3 C6 N2 single DI3 C7 C8 single DI3 C7 C9 single DI3 C7 N3 single DI3 C7 H7 single DI3 C8 N single DI3 C8 O2 double DI3 C9 C10 single DI3 C9 H91 single DI3 C9 H92 single DI3 C10 C11 single DI3 C10 H101 single DI3 C10 H102 single DI3 C11 N3 single DI3 C11 H111 single DI3 C11 H112 single DI3 C12 C14 single DI3 C12 N3 single DI3 C12 O3 double DI3 C13 C14 single DI3 C13 C21 single DI3 C13 H131 single DI3 C13 H132 single DI3 C14 N4 single DI3 C14 H14 single DI3 C15 C16 single DI3 C15 N4 single DI3 C15 O4 double DI3 C16 H161 single DI3 C16 H162 single DI3 C16 H163 single DI3 C17 C18 double DI3 C17 C22 single DI3 C17 H17 single DI3 C18 C19 single DI3 C18 H18 single DI3 C19 C20 double DI3 C19 H19 single DI3 C20 C21 single DI3 C20 H20 single DI3 C21 C22 double DI3 C22 H_22 single DI3 N HN single DI3 N1 HN1 single DI3 N2 HN21 single DI3 N2 HN22 single DI3 N4 HN4 single DI3 O HO single DI3 O1 HO1 single # data_comp_DI4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DI4 B1 B . 0.000 DI4 C C . 0.000 DI4 C2 C . 0.000 DI4 C3 C . 0.000 DI4 C4 C . 0.000 DI4 C5 C . 0.000 DI4 C6 C . 0.000 DI4 C7 C . 0.000 DI4 C8 C . 0.000 DI4 C9 C . 0.000 DI4 C10 C . 0.000 DI4 C11 C . 0.000 DI4 C12 C . 0.000 DI4 C13 C . 0.000 DI4 C14 C . 0.000 DI4 C15 C . 0.000 DI4 C16 C . 0.000 DI4 C17 C . 0.000 DI4 C18 C . 0.000 DI4 C19 C . 0.000 DI4 C20 C . 0.000 DI4 C21 C . 0.000 DI4 C22 C . 0.000 DI4 N N . 0.000 DI4 N1 N . 0.000 DI4 N2 N . 0.000 DI4 N3 N . 0.000 DI4 O O . 0.000 DI4 O1 O . 0.000 DI4 O2 O . 0.000 DI4 O3 O . 0.000 DI4 O4 O . 0.000 DI4 H H . 0.000 DI4 H21 H . 0.000 DI4 H22 H . 0.000 DI4 H31 H . 0.000 DI4 H32 H . 0.000 DI4 H41 H . 0.000 DI4 H42 H . 0.000 DI4 H51 H . 0.000 DI4 H52 H . 0.000 DI4 H61 H . 0.000 DI4 H62 H . 0.000 DI4 H7 H . 0.000 DI4 H91 H . 0.000 DI4 H92 H . 0.000 DI4 H101 H . 0.000 DI4 H102 H . 0.000 DI4 H111 H . 0.000 DI4 H112 H . 0.000 DI4 H131 H . 0.000 DI4 H132 H . 0.000 DI4 H14 H . 0.000 DI4 H161 H . 0.000 DI4 H162 H . 0.000 DI4 H163 H . 0.000 DI4 H17 H . 0.000 DI4 H18 H . 0.000 DI4 H19 H . 0.000 DI4 H20 H . 0.000 DI4 H_22 H . 0.000 DI4 HN H . 0.000 DI4 HN11 H . 0.000 DI4 HN12 H . 0.000 DI4 HN3 H . 0.000 DI4 HO H . 0.000 DI4 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 DI4 B1 C single DI4 B1 O single DI4 B1 O1 single DI4 C C2 single DI4 C N single DI4 C H single DI4 C2 C3 single DI4 C2 H21 single DI4 C2 H22 single DI4 C3 C4 single DI4 C3 H31 single DI4 C3 H32 single DI4 C4 C5 single DI4 C4 H41 single DI4 C4 H42 single DI4 C5 C6 single DI4 C5 H51 single DI4 C5 H52 single DI4 C6 N1 single DI4 C6 H61 single DI4 C6 H62 single DI4 C7 C8 single DI4 C7 C9 single DI4 C7 N2 single DI4 C7 H7 single DI4 C8 N single DI4 C8 O2 double DI4 C9 C10 single DI4 C9 H91 single DI4 C9 H92 single DI4 C10 C11 single DI4 C10 H101 single DI4 C10 H102 single DI4 C11 N2 single DI4 C11 H111 single DI4 C11 H112 single DI4 C12 C14 single DI4 C12 N2 single DI4 C12 O3 double DI4 C13 C14 single DI4 C13 C21 single DI4 C13 H131 single DI4 C13 H132 single DI4 C14 N3 single DI4 C14 H14 single DI4 C15 C16 single DI4 C15 N3 single DI4 C15 O4 double DI4 C16 H161 single DI4 C16 H162 single DI4 C16 H163 single DI4 C17 C18 double DI4 C17 C22 single DI4 C17 H17 single DI4 C18 C19 single DI4 C18 H18 single DI4 C19 C20 double DI4 C19 H19 single DI4 C20 C21 single DI4 C20 H20 single DI4 C21 C22 double DI4 C22 H_22 single DI4 N HN single DI4 N1 HN11 single DI4 N1 HN12 single DI4 N3 HN3 single DI4 O HO single DI4 O1 HO1 single # data_comp_DI5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DI5 B1 B . 0.000 DI5 C C . 0.000 DI5 C2 C . 0.000 DI5 C3 C . 0.000 DI5 C4 C . 0.000 DI5 C6 C . 0.000 DI5 C5 C . 0.000 DI5 C7 C . 0.000 DI5 C8 C . 0.000 DI5 C9 C . 0.000 DI5 C10 C . 0.000 DI5 C11 C . 0.000 DI5 C12 C . 0.000 DI5 C13 C . 0.000 DI5 C14 C . 0.000 DI5 C15 C . 0.000 DI5 C16 C . 0.000 DI5 C17 C . 0.000 DI5 C18 C . 0.000 DI5 C19 C . 0.000 DI5 C20 C . 0.000 DI5 N N . 0.000 DI5 N1 N . 0.000 DI5 N2 N . 0.000 DI5 N3 N . 0.000 DI5 O O . 0.000 DI5 O1 O . 0.000 DI5 O2 O . 0.000 DI5 O3 O . 0.000 DI5 O4 O . 0.000 DI5 H H . 0.000 DI5 H21 H . 0.000 DI5 H22 H . 0.000 DI5 H31 H . 0.000 DI5 H32 H . 0.000 DI5 H41 H . 0.000 DI5 H42 H . 0.000 DI5 H5 H . 0.000 DI5 H71 H . 0.000 DI5 H72 H . 0.000 DI5 H81 H . 0.000 DI5 H82 H . 0.000 DI5 H91 H . 0.000 DI5 H92 H . 0.000 DI5 H111 H . 0.000 DI5 H112 H . 0.000 DI5 H12 H . 0.000 DI5 H141 H . 0.000 DI5 H142 H . 0.000 DI5 H143 H . 0.000 DI5 H15 H . 0.000 DI5 H16 H . 0.000 DI5 H17 H . 0.000 DI5 H18 H . 0.000 DI5 H20 H . 0.000 DI5 HN H . 0.000 DI5 HN11 H . 0.000 DI5 HN12 H . 0.000 DI5 HN3 H . 0.000 DI5 HO H . 0.000 DI5 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 DI5 B1 C single DI5 B1 O single DI5 B1 O1 single DI5 C C2 single DI5 C N single DI5 C H single DI5 C2 C3 single DI5 C2 H21 single DI5 C2 H22 single DI5 C3 C4 single DI5 C3 H31 single DI5 C3 H32 single DI5 C4 N1 single DI5 C4 H41 single DI5 C4 H42 single DI5 C6 C5 single DI5 C6 N single DI5 C6 O2 double DI5 C5 C7 single DI5 C5 N2 single DI5 C5 H5 single DI5 C7 C8 single DI5 C7 H71 single DI5 C7 H72 single DI5 C8 C9 single DI5 C8 H81 single DI5 C8 H82 single DI5 C9 N2 single DI5 C9 H91 single DI5 C9 H92 single DI5 C10 C12 single DI5 C10 N2 single DI5 C10 O3 double DI5 C11 C12 single DI5 C11 C19 single DI5 C11 H111 single DI5 C11 H112 single DI5 C12 N3 single DI5 C12 H12 single DI5 C13 C14 single DI5 C13 N3 single DI5 C13 O4 double DI5 C14 H141 single DI5 C14 H142 single DI5 C14 H143 single DI5 C15 C16 double DI5 C15 C20 single DI5 C15 H15 single DI5 C16 C17 single DI5 C16 H16 single DI5 C17 C18 double DI5 C17 H17 single DI5 C18 C19 single DI5 C18 H18 single DI5 C19 C20 double DI5 C20 H20 single DI5 N HN single DI5 N1 HN11 single DI5 N1 HN12 single DI5 N3 HN3 single DI5 O HO single DI5 O1 HO1 single # data_comp_DIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIC C1 C . 0.000 DIC C2 C . 0.000 DIC C3 C . 0.000 DIC C4 C . 0.000 DIC C5 C . 0.000 DIC C6 C . 0.000 DIC C7 C . 0.000 DIC O7 O . 0.000 DIC C8 C . 0.000 DIC O8 O . 0.000 DIC C9 C . 0.000 DIC O1 O . 0.000 DIC O2 O . 0.000 DIC H1 H . 0.000 DIC H2 H . 0.000 DIC H5 H . 0.000 DIC H6 H . 0.000 DIC H7 H . 0.000 DIC H8 H . 0.000 DIC HO8 H . 0.000 DIC 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 DIC C1 C2 double DIC C1 C6 single DIC C1 H1 single DIC C2 C3 single DIC C2 H2 single DIC C3 C4 double DIC C3 C8 single DIC C4 C5 single DIC C4 C7 single DIC C5 C6 double DIC C5 H5 single DIC C6 H6 single DIC C7 O7 double DIC C7 H7 single DIC C8 O8 single DIC C8 C9 single DIC C8 H8 single DIC O8 HO8 single DIC C9 O1 single DIC C9 O2 double DIC O1 HO1 single # data_comp_DIG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIG C1 C . 0.000 DIG O1 O . 0.000 DIG C2 C . 0.000 DIG C3 C . 0.000 DIG O3 O . 0.000 DIG C4 C . 0.000 DIG O4 O . 0.000 DIG C5 C . 0.000 DIG C6 C . 0.000 DIG O6 O . 0.000 DIG N5 N . 0.000 DIG H11 H . 0.000 DIG H12 H . 0.000 DIG HO1 H . 0.000 DIG H2 H . 0.000 DIG H3 H . 0.000 DIG HO3 H . 0.000 DIG H4 H . 0.000 DIG HO4 H . 0.000 DIG H5 H . 0.000 DIG H61 H . 0.000 DIG H62 H . 0.000 DIG HO6 H . 0.000 DIG HN5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DIG C1 C2 single DIG C1 O1 single DIG C1 H11 single DIG C1 H12 single DIG O1 HO1 single DIG C2 C3 single DIG C2 N5 single DIG C2 H2 single DIG C3 C4 single DIG C3 O3 single DIG C3 H3 single DIG O3 HO3 single DIG C4 C5 single DIG C4 O4 single DIG C4 H4 single DIG O4 HO4 single DIG C5 C6 single DIG C5 N5 single DIG C5 H5 single DIG C6 O6 single DIG C6 H61 single DIG C6 H62 single DIG O6 HO6 single DIG N5 HN5 single # data_comp_DIL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIL N N . 0.000 DIL CA C . 0.000 DIL C C . 0.000 DIL O O . 0.000 DIL CB C . 0.000 DIL CG1 C . 0.000 DIL CG2 C . 0.000 DIL CD1 C . 0.000 DIL OXT O . 0.000 DIL H H . 0.000 DIL HN2 H . 0.000 DIL HA H . 0.000 DIL HB H . 0.000 DIL HG11 H . 0.000 DIL HG12 H . 0.000 DIL HG21 H . 0.000 DIL HG22 H . 0.000 DIL HG23 H . 0.000 DIL HD11 H . 0.000 DIL HD12 H . 0.000 DIL HD13 H . 0.000 DIL 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 DIL N CA single DIL N H single DIL N HN2 single DIL CA C single DIL CA CB single DIL CA HA single DIL C O double DIL C OXT single DIL CB CG1 single DIL CB CG2 single DIL CB HB single DIL CG1 CD1 single DIL CG1 HG11 single DIL CG1 HG12 single DIL CG2 HG21 single DIL CG2 HG22 single DIL CG2 HG23 single DIL CD1 HD11 single DIL CD1 HD12 single DIL CD1 HD13 single DIL OXT HXT single # data_comp_DIM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIM O1 O . 0.000 DIM C1 C . 0.000 DIM N1 N . 0.000 DIM C2 C . 0.000 DIM N2 N . 0.000 DIM C3 C . 0.000 DIM N3 N . 0.000 DIM C4 C . 0.000 DIM C5 C . 0.000 DIM C6 C . 0.000 DIM O2 O . 0.000 DIM N4 N . 0.000 DIM C7 C . 0.000 DIM N5 N . 0.000 DIM C8 C . 0.000 DIM N6 N . 0.000 DIM C9 C . 0.000 DIM C10 C . 0.000 DIM C11 C . 0.000 DIM O3 O . 0.000 DIM N7 N . 0.000 DIM C12 C . 0.000 DIM C13 C . 0.000 DIM C14 C . 0.000 DIM N9 N . 1.000 DIM N8 N . 0.000 DIM H1 H . 0.000 DIM H4 H . 0.000 DIM HN1 H . 0.000 DIM H51 H . 0.000 DIM H52 H . 0.000 DIM H53 H . 0.000 DIM HN4 H . 0.000 DIM H9 H . 0.000 DIM H101 H . 0.000 DIM H102 H . 0.000 DIM H103 H . 0.000 DIM HN7 H . 0.000 DIM H121 H . 0.000 DIM H122 H . 0.000 DIM H131 H . 0.000 DIM H132 H . 0.000 DIM HN91 H . 0.000 DIM HN92 H . 0.000 DIM HN81 H . 0.000 DIM HN82 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DIM O1 C1 double DIM C1 N1 single DIM C1 H1 single DIM N1 C2 single DIM N1 HN1 single DIM C2 C4 double DIM C2 N2 single DIM N2 C3 double DIM C3 N3 single DIM C3 C6 single DIM N3 C4 single DIM N3 C5 single DIM C4 H4 single DIM C5 H51 single DIM C5 H52 single DIM C5 H53 single DIM C6 O2 double DIM C6 N4 single DIM N4 C7 single DIM N4 HN4 single DIM C7 C9 double DIM C7 N5 single DIM N5 C8 double DIM C8 N6 single DIM C8 C11 single DIM N6 C9 single DIM N6 C10 single DIM C9 H9 single DIM C10 H101 single DIM C10 H102 single DIM C10 H103 single DIM C11 O3 double DIM C11 N7 single DIM N7 C12 single DIM N7 HN7 single DIM C12 C13 single DIM C12 H121 single DIM C12 H122 single DIM C13 C14 single DIM C13 H131 single DIM C13 H132 single DIM C14 N8 single DIM C14 N9 double DIM N9 HN91 single DIM N9 HN92 single DIM N8 HN81 single DIM N8 HN82 single # data_comp_DIO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIO C1 C . 0.000 DIO C2 C . 0.000 DIO 'C1'' C . 0.000 DIO 'C2'' C . 0.000 DIO O1 O . 0.000 DIO 'O1'' O . 0.000 DIO H11 H . 0.000 DIO H12 H . 0.000 DIO H21 H . 0.000 DIO H22 H . 0.000 DIO 'H2'1' H . 0.000 DIO 'H2'2' H . 0.000 DIO 'H1'1' H . 0.000 DIO 'H1'2' 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 DIO C1 O1 single DIO C1 'C1'' single DIO C1 H11 single DIO C1 H12 single DIO C2 O1 single DIO C2 'C2'' single DIO C2 H21 single DIO C2 H22 single DIO 'C1'' 'O1'' single DIO 'C1'' 'H1'1' single DIO 'C1'' 'H1'2' single DIO 'C2'' 'O1'' single DIO 'C2'' 'H2'1' single DIO 'C2'' 'H2'2' single # data_comp_DIQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIQ N1 N . 0.000 DIQ CM C . 0.000 DIQ C2 C . 0.000 DIQ C C . 0.000 DIQ O O . 0.000 DIQ C3 C . 0.000 DIQ C3A C . 0.000 DIQ C4 C . 0.000 DIQ C5 C . 0.000 DIQ C6 C . 0.000 DIQ C7 C . 0.000 DIQ C7A C . 0.000 DIQ C8 C . 0.000 DIQ OXT O . 0.000 DIQ HM1 H . 0.000 DIQ HM2 H . 0.000 DIQ HM3 H . 0.000 DIQ H2 H . 0.000 DIQ H31 H . 0.000 DIQ H32 H . 0.000 DIQ H3A H . 0.000 DIQ H41 H . 0.000 DIQ H42 H . 0.000 DIQ H51 H . 0.000 DIQ H52 H . 0.000 DIQ H61 H . 0.000 DIQ H62 H . 0.000 DIQ H71 H . 0.000 DIQ H72 H . 0.000 DIQ H7A H . 0.000 DIQ H81 H . 0.000 DIQ H82 H . 0.000 DIQ 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 DIQ N1 C2 single DIQ N1 C8 single DIQ N1 CM single DIQ CM HM1 single DIQ CM HM2 single DIQ CM HM3 single DIQ C2 C3 single DIQ C2 C single DIQ C2 H2 single DIQ C O double DIQ C OXT single DIQ C3 C3A single DIQ C3 H31 single DIQ C3 H32 single DIQ C3A C4 single DIQ C3A C7A single DIQ C3A H3A single DIQ C4 C5 single DIQ C4 H41 single DIQ C4 H42 single DIQ C5 C6 single DIQ C5 H51 single DIQ C5 H52 single DIQ C6 C7 single DIQ C6 H61 single DIQ C6 H62 single DIQ C7 C7A single DIQ C7 H71 single DIQ C7 H72 single DIQ C7A C8 single DIQ C7A H7A single DIQ C8 H81 single DIQ C8 H82 single DIQ OXT HXT single # data_comp_DIT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIT C1 C . 0.000 DIT N2 N . 1.000 DIT C3 C . 0.000 DIT C4 C . 0.000 DIT C5 C . 0.000 DIT C6 C . 0.000 DIT N7 N . 0.000 DIT C8 C . 0.000 DIT C9 C . 0.000 DIT C10 C . 0.000 DIT O10 O . 0.000 DIT C11 C . 0.000 DIT C12 C . 0.000 DIT C13 C . 0.000 DIT C14 C . 0.000 DIT C15 C . 0.000 DIT C16 C . 0.000 DIT C17 C . 0.000 DIT C18 C . 0.000 DIT C19 C . 0.000 DIT C20 C . 0.000 DIT N21 N . 0.000 DIT C22 C . 0.000 DIT C23 C . 0.000 DIT C24 C . 0.000 DIT C25 C . 0.000 DIT C26 C . 0.000 DIT XC1 C . 0.000 DIT XN2 N . 1.000 DIT XC3 C . 0.000 DIT XC4 C . 0.000 DIT XC5 C . 0.000 DIT XC6 C . 0.000 DIT XN7 N . 0.000 DIT XC8 C . 0.000 DIT XC9 C . 0.000 DIT XC10 C . 0.000 DIT XO10 O . 0.000 DIT XC11 C . 0.000 DIT XC12 C . 0.000 DIT XC13 C . 0.000 DIT XC14 C . 0.000 DIT XC15 C . 0.000 DIT XC16 C . 0.000 DIT XC17 C . 0.000 DIT XC18 C . 0.000 DIT XC19 C . 0.000 DIT XC20 C . 0.000 DIT XN21 N . 0.000 DIT XC22 C . 0.000 DIT XC23 C . 0.000 DIT XC24 C . 0.000 DIT XC25 C . 0.000 DIT XC26 C . 0.000 DIT H1 H . 0.000 DIT H3 H . 0.000 DIT H4 H . 0.000 DIT H5 H . 0.000 DIT H6 H . 0.000 DIT HN7 H . 0.000 DIT H8 H . 0.000 DIT H9 H . 0.000 DIT H11 H . 0.000 DIT H181 H . 0.000 DIT H182 H . 0.000 DIT H183 H . 0.000 DIT H191 H . 0.000 DIT H192 H . 0.000 DIT H201 H . 0.000 DIT H202 H . 0.000 DIT H221 H . 0.000 DIT H222 H . 0.000 DIT H231 H . 0.000 DIT H232 H . 0.000 DIT H24 H . 0.000 DIT H251 H . 0.000 DIT H252 H . 0.000 DIT H261 H . 0.000 DIT H262 H . 0.000 DIT XH1 H . 0.000 DIT XH3 H . 0.000 DIT XH4 H . 0.000 DIT XH5 H . 0.000 DIT XH6 H . 0.000 DIT XHN7 H . 0.000 DIT XH8 H . 0.000 DIT XH9 H . 0.000 DIT XH11 H . 0.000 DIT HX81 H . 0.000 DIT HX82 H . 0.000 DIT HX83 H . 0.000 DIT HX91 H . 0.000 DIT HX92 H . 0.000 DIT HX01 H . 0.000 DIT HX02 H . 0.000 DIT HX21 H . 0.000 DIT HX22 H . 0.000 DIT HX31 H . 0.000 DIT HX32 H . 0.000 DIT XH24 H . 0.000 DIT HX51 H . 0.000 DIT HX52 H . 0.000 DIT HX61 H . 0.000 DIT HX62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DIT C1 N2 double DIT C1 C17 single DIT C1 H1 single DIT N2 C3 single DIT N2 C19 single DIT C3 C4 double DIT C3 H3 single DIT C4 C12 single DIT C4 H4 single DIT C5 C6 double DIT C5 C12 single DIT C5 H5 single DIT C6 C13 single DIT C6 H6 single DIT N7 C13 single DIT N7 C14 single DIT N7 HN7 single DIT C8 C9 double DIT C8 C14 single DIT C8 H8 single DIT C9 C10 single DIT C9 H9 single DIT C10 O10 single DIT C10 C11 double DIT O10 C18 single DIT C11 C15 single DIT C11 H11 single DIT C12 C17 double DIT C13 C16 double DIT C14 C15 double DIT C15 C16 single DIT C16 C17 single DIT C18 H181 single DIT C18 H182 single DIT C18 H183 single DIT C19 C20 single DIT C19 H191 single DIT C19 H192 single DIT C20 N21 single DIT C20 H201 single DIT C20 H202 single DIT N21 C22 single DIT N21 C26 single DIT C22 C23 single DIT C22 H221 single DIT C22 H222 single DIT C23 C24 single DIT C23 H231 single DIT C23 H232 single DIT C24 C25 single DIT C24 XC24 single DIT C24 H24 single DIT C25 C26 single DIT C25 H251 single DIT C25 H252 single DIT C26 H261 single DIT C26 H262 single DIT XC1 XN2 double DIT XC1 XC17 single DIT XC1 XH1 single DIT XN2 XC3 single DIT XN2 XC19 single DIT XC3 XC4 double DIT XC3 XH3 single DIT XC4 XC12 single DIT XC4 XH4 single DIT XC5 XC6 double DIT XC5 XC12 single DIT XC5 XH5 single DIT XC6 XC13 single DIT XC6 XH6 single DIT XN7 XC13 single DIT XN7 XC14 single DIT XN7 XHN7 single DIT XC8 XC9 double DIT XC8 XC14 single DIT XC8 XH8 single DIT XC9 XC10 single DIT XC9 XH9 single DIT XC10 XO10 single DIT XC10 XC11 double DIT XO10 XC18 single DIT XC11 XC15 single DIT XC11 XH11 single DIT XC12 XC17 double DIT XC13 XC16 double DIT XC14 XC15 double DIT XC15 XC16 single DIT XC16 XC17 single DIT XC18 HX81 single DIT XC18 HX82 single DIT XC18 HX83 single DIT XC19 XC20 single DIT XC19 HX91 single DIT XC19 HX92 single DIT XC20 XN21 single DIT XC20 HX01 single DIT XC20 HX02 single DIT XN21 XC22 single DIT XN21 XC26 single DIT XC22 XC23 single DIT XC22 HX21 single DIT XC22 HX22 single DIT XC23 XC24 single DIT XC23 HX31 single DIT XC23 HX32 single DIT XC24 XC25 single DIT XC24 XH24 single DIT XC25 XC26 single DIT XC25 HX51 single DIT XC25 HX52 single DIT XC26 HX61 single DIT XC26 HX62 single # data_comp_DIV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIV N N . 0.000 DIV CA C . 0.000 DIV CB1 C . 0.000 DIV CG1 C . 0.000 DIV CB2 C . 0.000 DIV C C . 0.000 DIV O O . 0.000 DIV OXT O . 0.000 DIV HN1 H . 0.000 DIV HN2 H . 0.000 DIV HB11 H . 0.000 DIV HB12 H . 0.000 DIV HG11 H . 0.000 DIV HG12 H . 0.000 DIV HG13 H . 0.000 DIV HB21 H . 0.000 DIV HB22 H . 0.000 DIV HB23 H . 0.000 DIV 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 DIV N CA single DIV N HN1 single DIV N HN2 single DIV CA CB1 single DIV CA CB2 single DIV CA C single DIV CB1 CG1 single DIV CB1 HB11 single DIV CB1 HB12 single DIV CG1 HG11 single DIV CG1 HG12 single DIV CG1 HG13 single DIV CB2 HB21 single DIV CB2 HB22 single DIV CB2 HB23 single DIV C O double DIV C OXT single DIV OXT HXT single # data_comp_DIX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIX N N . 0.000 DIX CM C . 0.000 DIX C3 C . 0.000 DIX C2 C . 0.000 DIX C1 C . 0.000 DIX 'C1'' C . 0.000 DIX 'C2'' C . 0.000 DIX 'C5'' C . 0.000 DIX 'C4'' C . 0.000 DIX 'C3'' C . 0.000 DIX HN H . 0.000 DIX HM1 H . 0.000 DIX HM2 H . 0.000 DIX HM3 H . 0.000 DIX H31 H . 0.000 DIX H32 H . 0.000 DIX H21 H . 0.000 DIX H22 H . 0.000 DIX H11 H . 0.000 DIX H12 H . 0.000 DIX 'H1'' H . 0.000 DIX 'H2'1' H . 0.000 DIX 'H2'2' H . 0.000 DIX 'H5'1' H . 0.000 DIX 'H5'2' H . 0.000 DIX 'H4'1' H . 0.000 DIX 'H4'2' H . 0.000 DIX 'H3'1' H . 0.000 DIX 'H3'2' 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 DIX N CM single DIX N C3 single DIX N HN single DIX CM HM1 single DIX CM HM2 single DIX CM HM3 single DIX C3 C2 single DIX C3 H31 single DIX C3 H32 single DIX C2 C1 single DIX C2 H21 single DIX C2 H22 single DIX C1 'C1'' single DIX C1 H11 single DIX C1 H12 single DIX 'C1'' 'C2'' single DIX 'C1'' 'C5'' single DIX 'C1'' 'H1'' single DIX 'C2'' 'C3'' single DIX 'C2'' 'H2'1' single DIX 'C2'' 'H2'2' single DIX 'C5'' 'C4'' single DIX 'C5'' 'H5'1' single DIX 'C5'' 'H5'2' single DIX 'C4'' 'C3'' single DIX 'C4'' 'H4'1' single DIX 'C4'' 'H4'2' single DIX 'C3'' 'H3'1' single DIX 'C3'' 'H3'2' single # data_comp_DIY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIY N1 N . 0.000 DIY C2 C . 0.000 DIY C6 C . 0.000 DIY C3 C . 0.000 DIY C4 C . 0.000 DIY C5 C . 0.000 DIY 'C1'' C . 0.000 DIY 'C2'' C . 0.000 DIY 'C3'' C . 0.000 DIY 'C4'' C . 0.000 DIY HN1 H . 0.000 DIY H21 H . 0.000 DIY H22 H . 0.000 DIY H61 H . 0.000 DIY H62 H . 0.000 DIY H31 H . 0.000 DIY H32 H . 0.000 DIY H41 H . 0.000 DIY H42 H . 0.000 DIY H5 H . 0.000 DIY 'H1'1' H . 0.000 DIY 'H1'2' H . 0.000 DIY 'H2'1' H . 0.000 DIY 'H2'2' H . 0.000 DIY 'H3'1' H . 0.000 DIY 'H3'2' H . 0.000 DIY 'H4'1' H . 0.000 DIY 'H4'2' H . 0.000 DIY '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 DIY N1 C2 single DIY N1 C6 single DIY N1 HN1 single DIY C2 C3 single DIY C2 H21 single DIY C2 H22 single DIY C6 C5 single DIY C6 H61 single DIY C6 H62 single DIY C3 C4 single DIY C3 H31 single DIY C3 H32 single DIY C4 C5 single DIY C4 H41 single DIY C4 H42 single DIY C5 'C1'' single DIY C5 H5 single DIY 'C1'' 'C2'' single DIY 'C1'' 'H1'1' single DIY 'C1'' 'H1'2' single DIY 'C2'' 'C3'' single DIY 'C2'' 'H2'1' single DIY 'C2'' 'H2'2' single DIY 'C3'' 'C4'' single DIY 'C3'' 'H3'1' single DIY 'C3'' 'H3'2' single DIY 'C4'' 'H4'1' single DIY 'C4'' 'H4'2' single DIY 'C4'' 'H4'3' single # data_comp_DLF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DLF C1 C . 0.000 DLF C2 C . 0.000 DLF C3 C . 0.000 DLF C4 C . 0.000 DLF C5 C . 0.000 DLF C6 C . 0.000 DLF O1 O . 0.000 DLF O3 O . 0.000 DLF O4 O . 0.000 DLF O5 O . 0.000 DLF H1 H . 0.000 DLF H21 H . 0.000 DLF H22 H . 0.000 DLF H3 H . 0.000 DLF H4 H . 0.000 DLF H5 H . 0.000 DLF H61 H . 0.000 DLF H62 H . 0.000 DLF H63 H . 0.000 DLF HO1 H . 0.000 DLF HO3 H . 0.000 DLF 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 DLF C1 C2 single DLF C1 O1 single DLF C1 O5 single DLF C1 H1 single DLF C2 C3 single DLF C2 H21 single DLF C2 H22 single DLF C3 C4 single DLF C3 O3 single DLF C3 H3 single DLF C4 C5 single DLF C4 O4 single DLF C4 H4 single DLF C5 C6 single DLF C5 O5 single DLF C5 H5 single DLF C6 H61 single DLF C6 H62 single DLF C6 H63 single DLF O1 HO1 single DLF O3 HO3 single DLF O4 HO4 single # data_comp_DLY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DLY N N . 0.000 DLY CA C . 0.000 DLY C C . 0.000 DLY O O . 0.000 DLY CB C . 0.000 DLY CG C . 0.000 DLY CD C . 0.000 DLY CE C . 0.000 DLY NZ N . 0.000 DLY OXT O . 0.000 DLY H H . 0.000 DLY HN2 H . 0.000 DLY HA H . 0.000 DLY HB1 H . 0.000 DLY HB2 H . 0.000 DLY HG1 H . 0.000 DLY HG2 H . 0.000 DLY HD1 H . 0.000 DLY HD2 H . 0.000 DLY HE1 H . 0.000 DLY HE2 H . 0.000 DLY HZ1 H . 0.000 DLY HZ2 H . 0.000 DLY 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 DLY N CA single DLY N H single DLY N HN2 single DLY CA C single DLY CA CB single DLY CA HA single DLY C O double DLY C OXT single DLY CB CG single DLY CB HB1 single DLY CB HB2 single DLY CG CD single DLY CG HG1 single DLY CG HG2 single DLY CD CE single DLY CD HD1 single DLY CD HD2 single DLY CE NZ single DLY CE HE1 single DLY CE HE2 single DLY NZ HZ1 single DLY NZ HZ2 single DLY OXT HXT single # data_comp_DM2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM2 C1 C . 0.000 DM2 C2 C . 0.000 DM2 C3 C . 0.000 DM2 C4 C . 0.000 DM2 O4 O . 0.000 DM2 C5 C . 0.000 DM2 C6 C . 0.000 DM2 O6 O . 0.000 DM2 C7 C . 0.000 DM2 C8 C . 0.000 DM2 O8 O . 0.000 DM2 C9 C . 0.000 DM2 C10 C . 0.000 DM2 O10 O . 0.000 DM2 C11 C . 0.000 DM2 C12 C . 0.000 DM2 O12 O . 0.000 DM2 C13 C . 0.000 DM2 O13 O . 0.000 DM2 C14 C . 0.000 DM2 O14 O . 0.000 DM2 C15 C . 0.000 DM2 C16 C . 0.000 DM2 C17 C . 0.000 DM2 O17 O . 0.000 DM2 C18 C . 0.000 DM2 C19 C . 0.000 DM2 O19 O . 0.000 DM2 C20 C . 0.000 DM2 C21 C . 0.000 DM2 C1* C . 0.000 DM2 C2* C . 0.000 DM2 C3* C . 0.000 DM2 N3* N . 0.000 DM2 C4* C . 0.000 DM2 O4* O . 0.000 DM2 C5* C . 0.000 DM2 O5* O . 0.000 DM2 C6* C . 0.000 DM2 H1 H . 0.000 DM2 H2 H . 0.000 DM2 H3 H . 0.000 DM2 HO8 H . 0.000 DM2 H10 H . 0.000 DM2 H111 H . 0.000 DM2 H112 H . 0.000 DM2 HO12 H . 0.000 DM2 H141 H . 0.000 DM2 H142 H . 0.000 DM2 HO14 H . 0.000 DM2 H151 H . 0.000 DM2 H152 H . 0.000 DM2 HO17 H . 0.000 DM2 H211 H . 0.000 DM2 H212 H . 0.000 DM2 H213 H . 0.000 DM2 H1* H . 0.000 DM2 H2*1 H . 0.000 DM2 H2*2 H . 0.000 DM2 H3* H . 0.000 DM2 HN*1 H . 0.000 DM2 HN*2 H . 0.000 DM2 H4* H . 0.000 DM2 HO4* H . 0.000 DM2 H5* H . 0.000 DM2 H6*1 H . 0.000 DM2 H6*2 H . 0.000 DM2 H6*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 DM2 C1 C2 double DM2 C1 C20 single DM2 C1 H1 single DM2 C2 C3 single DM2 C2 H2 single DM2 C3 C4 double DM2 C3 H3 single DM2 C4 C5 single DM2 C4 O4 single DM2 O4 C21 single DM2 C5 C6 single DM2 C5 C20 double DM2 C6 C7 single DM2 C6 O6 double DM2 C7 C8 double DM2 C7 C18 single DM2 C8 C9 single DM2 C8 O8 single DM2 O8 HO8 single DM2 C9 C10 single DM2 C9 C16 double DM2 C10 C11 single DM2 C10 O10 single DM2 C10 H10 single DM2 O10 C1* single DM2 C11 C12 single DM2 C11 H111 single DM2 C11 H112 single DM2 C12 C15 single DM2 C12 O12 single DM2 C12 C13 single DM2 O12 HO12 single DM2 C13 C14 single DM2 C13 O13 double DM2 C14 O14 single DM2 C14 H141 single DM2 C14 H142 single DM2 O14 HO14 single DM2 C15 C16 single DM2 C15 H151 single DM2 C15 H152 single DM2 C16 C17 single DM2 C17 C18 double DM2 C17 O17 single DM2 O17 HO17 single DM2 C18 C19 single DM2 C19 C20 single DM2 C19 O19 double DM2 C21 H211 single DM2 C21 H212 single DM2 C21 H213 single DM2 C1* C2* single DM2 C1* O5* single DM2 C1* H1* single DM2 C2* C3* single DM2 C2* H2*1 single DM2 C2* H2*2 single DM2 C3* C4* single DM2 C3* N3* single DM2 C3* H3* single DM2 N3* HN*1 single DM2 N3* HN*2 single DM2 C4* C5* single DM2 C4* O4* single DM2 C4* H4* single DM2 O4* HO4* single DM2 C5* C6* single DM2 C5* O5* single DM2 C5* H5* single DM2 C6* H6*1 single DM2 C6* H6*2 single DM2 C6* H6*3 single # data_comp_DM3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM3 C1 C . 0.000 DM3 C2 C . 0.000 DM3 C3 C . 0.000 DM3 C4 C . 0.000 DM3 O4 O . 0.000 DM3 C5 C . 0.000 DM3 C6 C . 0.000 DM3 O6 O . 0.000 DM3 C7 C . 0.000 DM3 C8 C . 0.000 DM3 O8 O . 0.000 DM3 C9 C . 0.000 DM3 C10 C . 0.000 DM3 O10 O . 0.000 DM3 C11 C . 0.000 DM3 C12 C . 0.000 DM3 O12 O . 0.000 DM3 C13 C . 0.000 DM3 O13 O . 0.000 DM3 C14 C . 0.000 DM3 C15 C . 0.000 DM3 C16 C . 0.000 DM3 C17 C . 0.000 DM3 C18 C . 0.000 DM3 C19 C . 0.000 DM3 O19 O . 0.000 DM3 C20 C . 0.000 DM3 C21 C . 0.000 DM3 C1* C . 0.000 DM3 C2* C . 0.000 DM3 C3* C . 0.000 DM3 N3* N . 0.000 DM3 C4* C . 0.000 DM3 O4* O . 0.000 DM3 C5* C . 0.000 DM3 O5* O . 0.000 DM3 C6* C . 0.000 DM3 H1 H . 0.000 DM3 H2 H . 0.000 DM3 H3 H . 0.000 DM3 HO8 H . 0.000 DM3 H10 H . 0.000 DM3 H111 H . 0.000 DM3 H112 H . 0.000 DM3 HO12 H . 0.000 DM3 H141 H . 0.000 DM3 H142 H . 0.000 DM3 H143 H . 0.000 DM3 H151 H . 0.000 DM3 H152 H . 0.000 DM3 H17 H . 0.000 DM3 H211 H . 0.000 DM3 H212 H . 0.000 DM3 H213 H . 0.000 DM3 H1* H . 0.000 DM3 H2*1 H . 0.000 DM3 H2*2 H . 0.000 DM3 H3* H . 0.000 DM3 HN*1 H . 0.000 DM3 HN*2 H . 0.000 DM3 H4* H . 0.000 DM3 HO4* H . 0.000 DM3 H5* H . 0.000 DM3 H6*1 H . 0.000 DM3 H6*2 H . 0.000 DM3 H6*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 DM3 C1 C2 double DM3 C1 C20 single DM3 C1 H1 single DM3 C2 C3 single DM3 C2 H2 single DM3 C3 C4 double DM3 C3 H3 single DM3 C4 C5 single DM3 C4 O4 single DM3 O4 C21 single DM3 C5 C6 single DM3 C5 C20 double DM3 C6 C7 single DM3 C6 O6 double DM3 C7 C8 double DM3 C7 C18 single DM3 C8 C9 single DM3 C8 O8 single DM3 O8 HO8 single DM3 C9 C10 single DM3 C9 C16 double DM3 C10 C11 single DM3 C10 O10 single DM3 C10 H10 single DM3 O10 C1* single DM3 C11 C12 single DM3 C11 H111 single DM3 C11 H112 single DM3 C12 C15 single DM3 C12 O12 single DM3 C12 C13 single DM3 O12 HO12 single DM3 C13 C14 single DM3 C13 O13 double DM3 C14 H141 single DM3 C14 H142 single DM3 C14 H143 single DM3 C15 C16 single DM3 C15 H151 single DM3 C15 H152 single DM3 C16 C17 single DM3 C17 C18 double DM3 C17 H17 single DM3 C18 C19 single DM3 C19 C20 single DM3 C19 O19 double DM3 C21 H211 single DM3 C21 H212 single DM3 C21 H213 single DM3 C1* C2* single DM3 C1* O5* single DM3 C1* H1* single DM3 C2* C3* single DM3 C2* H2*1 single DM3 C2* H2*2 single DM3 C3* C4* single DM3 C3* N3* single DM3 C3* H3* single DM3 N3* HN*1 single DM3 N3* HN*2 single DM3 C4* C5* single DM3 C4* O4* single DM3 C4* H4* single DM3 O4* HO4* single DM3 C5* C6* single DM3 C5* O5* single DM3 C5* H5* single DM3 C6* H6*1 single DM3 C6* H6*2 single DM3 C6* H6*3 single # data_comp_DM4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM4 C1 C . 0.000 DM4 C2 C . 0.000 DM4 C3 C . 0.000 DM4 C4 C . 0.000 DM4 O4 O . 0.000 DM4 C5 C . 0.000 DM4 C6 C . 0.000 DM4 O6 O . 0.000 DM4 C7 C . 0.000 DM4 C8 C . 0.000 DM4 O8 O . 0.000 DM4 C9 C . 0.000 DM4 C10 C . 0.000 DM4 O10 O . 0.000 DM4 C11 C . 0.000 DM4 C12 C . 0.000 DM4 O12 O . 0.000 DM4 C13 C . 0.000 DM4 O13 O . 0.000 DM4 C14 C . 0.000 DM4 O14 O . 0.000 DM4 C15 C . 0.000 DM4 C16 C . 0.000 DM4 C17 C . 0.000 DM4 C18 C . 0.000 DM4 C19 C . 0.000 DM4 O19 O . 0.000 DM4 C20 C . 0.000 DM4 C1* C . 0.000 DM4 C2* C . 0.000 DM4 C3* C . 0.000 DM4 N3* N . 0.000 DM4 C4* C . 0.000 DM4 O4* O . 0.000 DM4 C5* C . 0.000 DM4 O5* O . 0.000 DM4 C6* C . 0.000 DM4 H1 H . 0.000 DM4 H2 H . 0.000 DM4 H3 H . 0.000 DM4 HO4 H . 0.000 DM4 HO8 H . 0.000 DM4 H10 H . 0.000 DM4 H111 H . 0.000 DM4 H112 H . 0.000 DM4 HO12 H . 0.000 DM4 H141 H . 0.000 DM4 H142 H . 0.000 DM4 HO14 H . 0.000 DM4 H151 H . 0.000 DM4 H152 H . 0.000 DM4 H17 H . 0.000 DM4 H1* H . 0.000 DM4 H2*1 H . 0.000 DM4 H2*2 H . 0.000 DM4 H3* H . 0.000 DM4 HN*1 H . 0.000 DM4 HN*2 H . 0.000 DM4 H4* H . 0.000 DM4 HO4* H . 0.000 DM4 H5* H . 0.000 DM4 H6*1 H . 0.000 DM4 H6*2 H . 0.000 DM4 H6*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 DM4 C1 C2 double DM4 C1 C20 single DM4 C1 H1 single DM4 C2 C3 single DM4 C2 H2 single DM4 C3 C4 double DM4 C3 H3 single DM4 C4 C5 single DM4 C4 O4 single DM4 O4 HO4 single DM4 C5 C6 single DM4 C5 C20 double DM4 C6 C7 single DM4 C6 O6 double DM4 C7 C8 double DM4 C7 C18 single DM4 C8 C9 single DM4 C8 O8 single DM4 O8 HO8 single DM4 C9 C10 single DM4 C9 C16 double DM4 C10 C11 single DM4 C10 O10 single DM4 C10 H10 single DM4 O10 C1* single DM4 C11 C12 single DM4 C11 H111 single DM4 C11 H112 single DM4 C12 C15 single DM4 C12 O12 single DM4 C12 C13 single DM4 O12 HO12 single DM4 C13 C14 single DM4 C13 O13 double DM4 C14 O14 single DM4 C14 H141 single DM4 C14 H142 single DM4 O14 HO14 single DM4 C15 C16 single DM4 C15 H151 single DM4 C15 H152 single DM4 C16 C17 single DM4 C17 C18 double DM4 C17 H17 single DM4 C18 C19 single DM4 C19 C20 single DM4 C19 O19 double DM4 C1* C2* single DM4 C1* O5* single DM4 C1* H1* single DM4 C2* C3* single DM4 C2* H2*1 single DM4 C2* H2*2 single DM4 C3* C4* single DM4 C3* N3* single DM4 C3* H3* single DM4 N3* HN*1 single DM4 N3* HN*2 single DM4 C4* C5* single DM4 C4* O4* single DM4 C4* H4* single DM4 O4* HO4* single DM4 C5* C6* single DM4 C5* O5* single DM4 C5* H5* single DM4 C6* H6*1 single DM4 C6* H6*2 single DM4 C6* H6*3 single # data_comp_DM5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM5 C1 C . 0.000 DM5 C2 C . 0.000 DM5 C3 C . 0.000 DM5 C4 C . 0.000 DM5 C5 C . 0.000 DM5 C6 C . 0.000 DM5 O6 O . 0.000 DM5 C7 C . 0.000 DM5 C8 C . 0.000 DM5 O8 O . 0.000 DM5 C9 C . 0.000 DM5 C10 C . 0.000 DM5 O10 O . 0.000 DM5 C11 C . 0.000 DM5 C12 C . 0.000 DM5 O12 O . 0.000 DM5 C13 C . 0.000 DM5 O13 O . 0.000 DM5 C14 C . 0.000 DM5 C15 C . 0.000 DM5 C16 C . 0.000 DM5 C17 C . 0.000 DM5 O17 O . 0.000 DM5 C18 C . 0.000 DM5 C19 C . 0.000 DM5 O19 O . 0.000 DM5 C20 C . 0.000 DM5 C1* C . 0.000 DM5 C2* C . 0.000 DM5 C3* C . 0.000 DM5 N3* N . 0.000 DM5 C4* C . 0.000 DM5 O4* O . 0.000 DM5 C5* C . 0.000 DM5 O5* O . 0.000 DM5 C6* C . 0.000 DM5 H1 H . 0.000 DM5 H2 H . 0.000 DM5 H3 H . 0.000 DM5 H4 H . 0.000 DM5 HO8 H . 0.000 DM5 H10 H . 0.000 DM5 H111 H . 0.000 DM5 H112 H . 0.000 DM5 HO12 H . 0.000 DM5 H141 H . 0.000 DM5 H142 H . 0.000 DM5 H143 H . 0.000 DM5 H151 H . 0.000 DM5 H152 H . 0.000 DM5 HO17 H . 0.000 DM5 H1* H . 0.000 DM5 H2*1 H . 0.000 DM5 H2*2 H . 0.000 DM5 H3* H . 0.000 DM5 HN*1 H . 0.000 DM5 HN*2 H . 0.000 DM5 H4* H . 0.000 DM5 HO4* H . 0.000 DM5 H5* H . 0.000 DM5 H6*1 H . 0.000 DM5 H6*2 H . 0.000 DM5 H6*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 DM5 C1 C2 double DM5 C1 C20 single DM5 C1 H1 single DM5 C2 C3 single DM5 C2 H2 single DM5 C3 C4 double DM5 C3 H3 single DM5 C4 C5 single DM5 C4 H4 single DM5 C5 C6 single DM5 C5 C20 double DM5 C6 C7 single DM5 C6 O6 double DM5 C7 C8 double DM5 C7 C18 single DM5 C8 C9 single DM5 C8 O8 single DM5 O8 HO8 single DM5 C9 C10 single DM5 C9 C16 double DM5 C10 C11 single DM5 C10 O10 single DM5 C10 H10 single DM5 O10 C1* single DM5 C11 C12 single DM5 C11 H111 single DM5 C11 H112 single DM5 C12 C15 single DM5 C12 O12 single DM5 C12 C13 single DM5 O12 HO12 single DM5 C13 C14 single DM5 C13 O13 double DM5 C14 H141 single DM5 C14 H142 single DM5 C14 H143 single DM5 C15 C16 single DM5 C15 H151 single DM5 C15 H152 single DM5 C16 C17 single DM5 C17 C18 double DM5 C17 O17 single DM5 O17 HO17 single DM5 C18 C19 single DM5 C19 C20 single DM5 C19 O19 double DM5 C1* C2* single DM5 C1* O5* single DM5 C1* H1* single DM5 C2* C3* single DM5 C2* H2*1 single DM5 C2* H2*2 single DM5 C3* C4* single DM5 C3* N3* single DM5 C3* H3* single DM5 N3* HN*1 single DM5 N3* HN*2 single DM5 C4* C5* single DM5 C4* O4* single DM5 C4* H4* single DM5 O4* HO4* single DM5 C5* C6* single DM5 C5* O5* single DM5 C5* H5* single DM5 C6* H6*1 single DM5 C6* H6*2 single DM5 C6* H6*3 single # data_comp_DM6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM6 C1 C . 0.000 DM6 C2 C . 0.000 DM6 C3 C . 0.000 DM6 C4 C . 0.000 DM6 C5 C . 0.000 DM6 C6 C . 0.000 DM6 C7 C . 0.000 DM6 C8 C . 0.000 DM6 C9 C . 0.000 DM6 C10 C . 0.000 DM6 C11 C . 0.000 DM6 C12 C . 0.000 DM6 C13 C . 0.000 DM6 C14 C . 0.000 DM6 C15 C . 0.000 DM6 C16 C . 0.000 DM6 C17 C . 0.000 DM6 C18 C . 0.000 DM6 C19 C . 0.000 DM6 C20 C . 0.000 DM6 C21 C . 0.000 DM6 O4 O . 0.000 DM6 O5 O . 0.000 DM6 O6 O . 0.000 DM6 O7 O . 0.000 DM6 O9 O . 0.000 DM6 O11 O . 0.000 DM6 O12 O . 0.000 DM6 O13 O . 0.000 DM6 O14 O . 0.000 DM6 C1* C . 0.000 DM6 C2* C . 0.000 DM6 C3* C . 0.000 DM6 C4* C . 0.000 DM6 C5* C . 0.000 DM6 C6* C . 0.000 DM6 O4* O . 0.000 DM6 O5* O . 0.000 DM6 N3* N . 1.000 DM6 H1 H . 0.000 DM6 H2 H . 0.000 DM6 H3 H . 0.000 DM6 H7 H . 0.000 DM6 H81 H . 0.000 DM6 H82 H . 0.000 DM6 H101 H . 0.000 DM6 H102 H . 0.000 DM6 H141 H . 0.000 DM6 H142 H . 0.000 DM6 H211 H . 0.000 DM6 H212 H . 0.000 DM6 H213 H . 0.000 DM6 HO6 H . 0.000 DM6 HO9 H . 0.000 DM6 HO11 H . 0.000 DM6 HO14 H . 0.000 DM6 H1* H . 0.000 DM6 H2*1 H . 0.000 DM6 H2*2 H . 0.000 DM6 H3* H . 0.000 DM6 H4* H . 0.000 DM6 H5* H . 0.000 DM6 H6*1 H . 0.000 DM6 H6*2 H . 0.000 DM6 H6*3 H . 0.000 DM6 HO*4 H . 0.000 DM6 HN*1 H . 0.000 DM6 HN*2 H . 0.000 DM6 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 DM6 C1 C2 double DM6 C1 C15 single DM6 C1 H1 single DM6 C2 C3 single DM6 C2 H2 single DM6 C3 C4 double DM6 C3 H3 single DM6 C4 C16 single DM6 C4 O4 single DM6 C5 C16 single DM6 C5 C17 single DM6 C5 O5 double DM6 C6 C17 double DM6 C6 C20 single DM6 C6 O6 single DM6 C7 C8 single DM6 C7 C20 single DM6 C7 O7 single DM6 C7 H7 single DM6 C8 C9 single DM6 C8 H81 single DM6 C8 H82 single DM6 C9 C10 single DM6 C9 C13 single DM6 C9 O9 single DM6 C10 C19 single DM6 C10 H101 single DM6 C10 H102 single DM6 C11 C18 double DM6 C11 C19 single DM6 C11 O11 single DM6 C12 C15 single DM6 C12 C18 single DM6 C12 O12 double DM6 C13 C14 single DM6 C13 O13 double DM6 C14 O14 single DM6 C14 H141 single DM6 C14 H142 single DM6 C15 C16 double DM6 C17 C18 single DM6 C19 C20 double DM6 C21 O4 single DM6 C21 H211 single DM6 C21 H212 single DM6 C21 H213 single DM6 O6 HO6 single DM6 O7 C1* single DM6 O9 HO9 single DM6 O11 HO11 single DM6 O14 HO14 single DM6 C1* C2* single DM6 C1* O5* single DM6 C1* H1* single DM6 C2* C3* single DM6 C2* H2*1 single DM6 C2* H2*2 single DM6 C3* C4* single DM6 C3* N3* single DM6 C3* H3* single DM6 C4* C5* single DM6 C4* O4* single DM6 C4* H4* single DM6 C5* C6* single DM6 C5* O5* single DM6 C5* H5* single DM6 C6* H6*1 single DM6 C6* H6*2 single DM6 C6* H6*3 single DM6 O4* HO*4 single DM6 N3* HN*1 single DM6 N3* HN*2 single DM6 N3* HN*3 single # data_comp_DM7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM7 C1 C . 0.000 DM7 C2 C . 0.000 DM7 C3 C . 0.000 DM7 C4 C . 0.000 DM7 C5 C . 0.000 DM7 C6 C . 0.000 DM7 C7 C . 0.000 DM7 C8 C . 0.000 DM7 C9 C . 0.000 DM7 C10 C . 0.000 DM7 C11 C . 0.000 DM7 C12 C . 0.000 DM7 C13 C . 0.000 DM7 C14 C . 0.000 DM7 C15 C . 0.000 DM7 C16 C . 0.000 DM7 C17 C . 0.000 DM7 C18 C . 0.000 DM7 C19 C . 0.000 DM7 C20 C . 0.000 DM7 C21 C . 0.000 DM7 O4 O . 0.000 DM7 O5 O . 0.000 DM7 O6 O . 0.000 DM7 O7 O . 0.000 DM7 O9 O . 0.000 DM7 O11 O . 0.000 DM7 O12 O . 0.000 DM7 O13 O . 0.000 DM7 O14 O . 0.000 DM7 C1* C . 0.000 DM7 C2* C . 0.000 DM7 C3* C . 0.000 DM7 C4* C . 0.000 DM7 C5* C . 0.000 DM7 C6* C . 0.000 DM7 O5* O . 0.000 DM7 N3* N . 1.000 DM7 I4* I . 0.000 DM7 H1 H . 0.000 DM7 H2 H . 0.000 DM7 H3 H . 0.000 DM7 H7 H . 0.000 DM7 H81 H . 0.000 DM7 H82 H . 0.000 DM7 H101 H . 0.000 DM7 H102 H . 0.000 DM7 H141 H . 0.000 DM7 H142 H . 0.000 DM7 H211 H . 0.000 DM7 H212 H . 0.000 DM7 H213 H . 0.000 DM7 HO6 H . 0.000 DM7 HO9 H . 0.000 DM7 HO11 H . 0.000 DM7 HO14 H . 0.000 DM7 H1* H . 0.000 DM7 H2*1 H . 0.000 DM7 H2*2 H . 0.000 DM7 H3* H . 0.000 DM7 H4* H . 0.000 DM7 H5* H . 0.000 DM7 H6*1 H . 0.000 DM7 H6*2 H . 0.000 DM7 H6*3 H . 0.000 DM7 HN*1 H . 0.000 DM7 HN*2 H . 0.000 DM7 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 DM7 C1 C2 double DM7 C1 C15 single DM7 C1 H1 single DM7 C2 C3 single DM7 C2 H2 single DM7 C3 C4 double DM7 C3 H3 single DM7 C4 C16 single DM7 C4 O4 single DM7 C5 C16 single DM7 C5 C17 single DM7 C5 O5 double DM7 C6 C17 double DM7 C6 C19 single DM7 C6 O6 single DM7 C7 C8 single DM7 C7 C19 single DM7 C7 O7 single DM7 C7 H7 single DM7 C8 C9 single DM7 C8 H81 single DM7 C8 H82 single DM7 C9 C10 single DM7 C9 C13 single DM7 C9 O9 single DM7 C10 C20 single DM7 C10 H101 single DM7 C10 H102 single DM7 C11 C18 double DM7 C11 C20 single DM7 C11 O11 single DM7 C12 C15 single DM7 C12 C18 single DM7 C12 O12 double DM7 C13 C14 single DM7 C13 O13 double DM7 C14 O14 single DM7 C14 H141 single DM7 C14 H142 single DM7 C15 C16 double DM7 C17 C18 single DM7 C19 C20 double DM7 C21 O4 single DM7 C21 H211 single DM7 C21 H212 single DM7 C21 H213 single DM7 O6 HO6 single DM7 O7 C1* single DM7 O9 HO9 single DM7 O11 HO11 single DM7 O14 HO14 single DM7 C1* C2* single DM7 C1* O5* single DM7 C1* H1* single DM7 C2* C3* single DM7 C2* H2*1 single DM7 C2* H2*2 single DM7 C3* C4* single DM7 C3* N3* single DM7 C3* H3* single DM7 C4* C5* single DM7 C4* I4* single DM7 C4* H4* single DM7 C5* C6* single DM7 C5* O5* single DM7 C5* H5* single DM7 C6* H6*1 single DM7 C6* H6*2 single DM7 C6* H6*3 single DM7 N3* HN*1 single DM7 N3* HN*2 single DM7 N3* HN*3 single # data_comp_DM8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM8 C1 C . 0.000 DM8 C2 C . 0.000 DM8 C3 C . 0.000 DM8 C4 C . 0.000 DM8 C5 C . 0.000 DM8 C6 C . 0.000 DM8 C7 C . 0.000 DM8 C8 C . 0.000 DM8 C9 C . 0.000 DM8 C10 C . 0.000 DM8 C11 C . 0.000 DM8 C12 C . 0.000 DM8 C13 C . 0.000 DM8 C14 C . 0.000 DM8 C15 C . 0.000 DM8 C16 C . 0.000 DM8 C17 C . 0.000 DM8 C18 C . 0.000 DM8 C19 C . 0.000 DM8 C20 C . 0.000 DM8 C21 C . 0.000 DM8 O4 O . 0.000 DM8 O5 O . 0.000 DM8 O6 O . 0.000 DM8 O7 O . 0.000 DM8 O9 O . 0.000 DM8 O11 O . 0.000 DM8 O12 O . 0.000 DM8 O13 O . 0.000 DM8 C1* C . 0.000 DM8 C2* C . 0.000 DM8 C3* C . 0.000 DM8 C4* C . 0.000 DM8 C5* C . 0.000 DM8 C6* C . 0.000 DM8 O5* O . 0.000 DM8 O4* O . 0.000 DM8 N3* N . 0.000 DM8 BR BR . 0.000 DM8 H1 H . 0.000 DM8 H2 H . 0.000 DM8 H3 H . 0.000 DM8 H7 H . 0.000 DM8 H81 H . 0.000 DM8 H82 H . 0.000 DM8 H101 H . 0.000 DM8 H102 H . 0.000 DM8 H11 H . 0.000 DM8 H141 H . 0.000 DM8 H142 H . 0.000 DM8 H143 H . 0.000 DM8 H211 H . 0.000 DM8 H212 H . 0.000 DM8 H213 H . 0.000 DM8 H6 H . 0.000 DM8 H9 H . 0.000 DM8 H1* H . 0.000 DM8 H2* H . 0.000 DM8 H3* H . 0.000 DM8 H4* H . 0.000 DM8 H5* H . 0.000 DM8 H6*1 H . 0.000 DM8 H6*2 H . 0.000 DM8 H6*3 H . 0.000 DM8 HO4* H . 0.000 DM8 HN*1 H . 0.000 DM8 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 DM8 C1 C2 double DM8 C1 C15 single DM8 C1 H1 single DM8 C2 C3 single DM8 C2 H2 single DM8 C3 C4 double DM8 C3 H3 single DM8 C4 C16 single DM8 C4 O4 single DM8 C5 C16 single DM8 C5 C17 single DM8 C5 O5 double DM8 C6 C17 double DM8 C6 C20 single DM8 C6 O6 single DM8 C7 C8 single DM8 C7 C20 single DM8 C7 O7 single DM8 C7 H7 single DM8 C8 C9 single DM8 C8 H81 single DM8 C8 H82 single DM8 C9 C10 single DM8 C9 C13 single DM8 C9 O9 single DM8 C10 C19 single DM8 C10 H101 single DM8 C10 H102 single DM8 C11 C18 double DM8 C11 C19 single DM8 C11 O11 single DM8 C12 C15 single DM8 C12 C18 single DM8 C12 O12 double DM8 C13 C14 single DM8 C13 O13 double DM8 C14 H141 single DM8 C14 H142 single DM8 C14 H143 single DM8 C15 C16 double DM8 C17 C18 single DM8 C19 C20 double DM8 C21 O4 single DM8 C21 H211 single DM8 C21 H212 single DM8 C21 H213 single DM8 O6 H6 single DM8 O7 C1* single DM8 O9 H9 single DM8 O11 H11 single DM8 C1* C2* single DM8 C1* O5* single DM8 C1* H1* single DM8 C2* C3* single DM8 C2* BR single DM8 C2* H2* single DM8 C3* C4* single DM8 C3* N3* single DM8 C3* H3* single DM8 C4* C5* single DM8 C4* O4* single DM8 C4* H4* single DM8 C5* C6* single DM8 C5* O5* single DM8 C5* H5* single DM8 C6* H6*1 single DM8 C6* H6*2 single DM8 C6* H6*3 single DM8 O4* HO4* single DM8 N3* HN*1 single DM8 N3* HN*2 single # data_comp_DM9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM9 C1 C . 0.000 DM9 C2 C . 0.000 DM9 C3 C . 0.000 DM9 C4 C . 0.000 DM9 O4 O . 0.000 DM9 C5 C . 0.000 DM9 O5 O . 0.000 DM9 C6 C . 0.000 DM9 O6 O . 0.000 DM9 C7 C . 0.000 DM9 O7 O . 0.000 DM9 C8 C . 0.000 DM9 C9 C . 0.000 DM9 O9 O . 0.000 DM9 C10 C . 0.000 DM9 C11 C . 0.000 DM9 O11 O . 0.000 DM9 C12 C . 0.000 DM9 O12 O . 0.000 DM9 C13 C . 0.000 DM9 O13 O . 0.000 DM9 C14 C . 0.000 DM9 C15 C . 0.000 DM9 C16 C . 0.000 DM9 C17 C . 0.000 DM9 C18 C . 0.000 DM9 C19 C . 0.000 DM9 C20 C . 0.000 DM9 C21 C . 0.000 DM9 C1* C . 0.000 DM9 C2* C . 0.000 DM9 C3* C . 0.000 DM9 C4* C . 0.000 DM9 O4* O . 0.000 DM9 C5* C . 0.000 DM9 O5* O . 0.000 DM9 C6* C . 0.000 DM9 N3* N . 0.000 DM9 C31 C . 0.000 DM9 O31 O . 0.000 DM9 C41 C . 0.000 DM9 C42 C . 0.000 DM9 O42 O . 0.000 DM9 C43 C . 0.000 DM9 H1 H . 0.000 DM9 H2 H . 0.000 DM9 H3 H . 0.000 DM9 H7 H . 0.000 DM9 HO5 H . 0.000 DM9 HO6 H . 0.000 DM9 HO9 H . 0.000 DM9 HO11 H . 0.000 DM9 HO12 H . 0.000 DM9 H81 H . 0.000 DM9 H82 H . 0.000 DM9 H101 H . 0.000 DM9 H102 H . 0.000 DM9 H141 H . 0.000 DM9 H142 H . 0.000 DM9 H143 H . 0.000 DM9 H211 H . 0.000 DM9 H212 H . 0.000 DM9 H213 H . 0.000 DM9 H1* H . 0.000 DM9 H2*1 H . 0.000 DM9 H2*2 H . 0.000 DM9 H3* H . 0.000 DM9 H4* H . 0.000 DM9 HO4* H . 0.000 DM9 H5* H . 0.000 DM9 H6*1 H . 0.000 DM9 H6*2 H . 0.000 DM9 H6*3 H . 0.000 DM9 H311 H . 0.000 DM9 H312 H . 0.000 DM9 HO31 H . 0.000 DM9 H411 H . 0.000 DM9 H412 H . 0.000 DM9 H421 H . 0.000 DM9 H422 H . 0.000 DM9 H431 H . 0.000 DM9 H432 H . 0.000 DM9 H433 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DM9 C1 C2 double DM9 C1 C15 single DM9 C1 H1 single DM9 C2 C3 single DM9 C2 H2 single DM9 C3 C4 double DM9 C3 H3 single DM9 C4 O4 single DM9 C4 C16 single DM9 O4 C21 single DM9 C5 O5 single DM9 C5 C16 double DM9 C5 C17 single DM9 O5 HO5 single DM9 C6 O6 single DM9 C6 C17 double DM9 C6 C20 single DM9 O6 HO6 single DM9 C7 O7 single DM9 C7 C8 single DM9 C7 C20 single DM9 C7 H7 single DM9 O7 C1* single DM9 C8 C9 single DM9 C8 H81 single DM9 C8 H82 single DM9 C9 O9 single DM9 C9 C10 single DM9 C9 C13 single DM9 O9 HO9 single DM9 C10 C19 single DM9 C10 H101 single DM9 C10 H102 single DM9 C11 O11 single DM9 C11 C18 double DM9 C11 C19 single DM9 O11 HO11 single DM9 C12 O12 single DM9 C12 C15 double DM9 C12 C18 single DM9 O12 HO12 single DM9 C13 O13 double DM9 C13 C14 single DM9 C14 H141 single DM9 C14 H142 single DM9 C14 H143 single DM9 C15 C16 single DM9 C17 C18 single DM9 C19 C20 double DM9 C21 H211 single DM9 C21 H212 single DM9 C21 H213 single DM9 C1* C2* single DM9 C1* O5* single DM9 C1* H1* single DM9 C2* C3* single DM9 C2* H2*1 single DM9 C2* H2*2 single DM9 C3* C4* single DM9 C3* N3* single DM9 C3* H3* single DM9 C4* O4* single DM9 C4* C5* single DM9 C4* H4* single DM9 O4* HO4* single DM9 C5* O5* single DM9 C5* C6* single DM9 C5* H5* single DM9 C6* H6*1 single DM9 C6* H6*2 single DM9 C6* H6*3 single DM9 N3* C31 single DM9 N3* C41 single DM9 C31 O31 single DM9 C31 H311 single DM9 C31 H312 single DM9 O31 HO31 single DM9 C41 C42 single DM9 C41 H411 single DM9 C41 H412 single DM9 C42 O42 single DM9 C42 H421 single DM9 C42 H422 single DM9 O42 C43 single DM9 C43 H431 single DM9 C43 H432 single DM9 C43 H433 single # data_comp_DMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMA C1 C . 0.000 DMA O1 O . 0.000 DMA C2 C . 0.000 DMA C3 C . 0.000 DMA C4 C . 0.000 DMA C5 C . 0.000 DMA PA P . 0.000 DMA O1A O . 0.000 DMA O2A O . 0.000 DMA O3A O . 0.000 DMA PB P . 0.000 DMA O1B O . 0.000 DMA O2B O . 0.000 DMA O3B O . 0.000 DMA H11 H . 0.000 DMA H12 H . 0.000 DMA H2 H . 0.000 DMA H41 H . 0.000 DMA H42 H . 0.000 DMA H43 H . 0.000 DMA H51 H . 0.000 DMA H52 H . 0.000 DMA H53 H . 0.000 DMA HOA2 H . 0.000 DMA HOB2 H . 0.000 DMA 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 DMA C1 C2 single DMA C1 O1 single DMA C1 H11 single DMA C1 H12 single DMA O1 PA single DMA C2 C3 double DMA C2 H2 single DMA C3 C4 single DMA C3 C5 single DMA C4 H41 single DMA C4 H42 single DMA C4 H43 single DMA C5 H51 single DMA C5 H52 single DMA C5 H53 single DMA PA O1A double DMA PA O2A single DMA PA O3A single DMA O2A HOA2 single DMA O3A PB single DMA PB O1B double DMA PB O2B single DMA PB O3B single DMA O2B HOB2 single DMA O3B HOB3 single # data_comp_DMB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMB C1 C . 0.000 DMB C2 C . 0.000 DMB C3 C . 0.000 DMB C4 C . 0.000 DMB C5 C . 0.000 DMB C6 C . 0.000 DMB 'C1'' C . 0.000 DMB 'C2'' C . 0.000 DMB 'C3'' C . 0.000 DMB 'C4'' C . 0.000 DMB 'C5'' C . 0.000 DMB 'C6'' C . 0.000 DMB C C . 0.000 DMB CM3 C . 0.000 DMB CM5 C . 0.000 DMB N1 N . 0.000 DMB 'N1'' N . 0.000 DMB O O . 0.000 DMB OXT O . 0.000 DMB 'O4'' O . 0.000 DMB H3 H . 0.000 DMB H4 H . 0.000 DMB H5 H . 0.000 DMB H6 H . 0.000 DMB 'H2'' H . 0.000 DMB 'H6'' H . 0.000 DMB HM31 H . 0.000 DMB HM32 H . 0.000 DMB HM33 H . 0.000 DMB HM51 H . 0.000 DMB HM52 H . 0.000 DMB HM53 H . 0.000 DMB HXT H . 0.000 DMB '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 DMB C1 C2 single DMB C1 C6 double DMB C1 N1 single DMB C2 C3 double DMB C2 C single DMB C3 C4 single DMB C3 H3 single DMB C4 C5 double DMB C4 H4 single DMB C5 C6 single DMB C5 H5 single DMB C6 H6 single DMB 'C1'' 'C2'' single DMB 'C1'' 'C6'' double DMB 'C1'' 'N1'' single DMB 'C2'' 'C3'' double DMB 'C2'' 'H2'' single DMB 'C3'' 'C4'' single DMB 'C3'' CM3 single DMB 'C4'' 'C5'' double DMB 'C4'' 'O4'' single DMB 'C5'' 'C6'' single DMB 'C5'' CM5 single DMB 'C6'' 'H6'' single DMB C O double DMB C OXT single DMB CM3 HM31 single DMB CM3 HM32 single DMB CM3 HM33 single DMB CM5 HM51 single DMB CM5 HM52 single DMB CM5 HM53 single DMB N1 'N1'' double DMB OXT HXT single DMB 'O4'' 'HO4'' single # data_comp_DMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMC O O . 0.000 DMC C C . 0.000 DMC CA C . 0.000 DMC CB1 C . 0.000 DMC CB2 C . 0.000 DMC CG C . 0.000 DMC CD1 C . 0.000 DMC CE1 C . 0.000 DMC CZ C . 0.000 DMC CE2 C . 0.000 DMC CD2 C . 0.000 DMC OH O . 0.000 DMC N N . 0.000 DMC CH1 C . 0.000 DMC CH2 C . 0.000 DMC CM1 C . 0.000 DMC CM2 C . 0.000 DMC OXT O . 0.000 DMC HB1 H . 0.000 DMC HB21 H . 0.000 DMC HB22 H . 0.000 DMC HB23 H . 0.000 DMC HE1 H . 0.000 DMC HE2 H . 0.000 DMC HD2 H . 0.000 DMC HO H . 0.000 DMC HH11 H . 0.000 DMC HH12 H . 0.000 DMC HH21 H . 0.000 DMC HH22 H . 0.000 DMC HM11 H . 0.000 DMC HM12 H . 0.000 DMC HM13 H . 0.000 DMC HM21 H . 0.000 DMC HM22 H . 0.000 DMC HM23 H . 0.000 DMC 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 DMC O C double DMC C CA single DMC C OXT single DMC CA CB1 double DMC CA CB2 single DMC CB1 CG single DMC CB1 HB1 single DMC CB2 HB21 single DMC CB2 HB22 single DMC CB2 HB23 single DMC CG CD1 double DMC CG CD2 single DMC CD1 CE1 single DMC CD1 OH single DMC CE1 CZ double DMC CE1 HE1 single DMC CZ CE2 single DMC CZ N single DMC CE2 CD2 double DMC CE2 HE2 single DMC CD2 HD2 single DMC OH HO single DMC N CH1 single DMC N CH2 single DMC CH1 CM1 single DMC CH1 HH11 single DMC CH1 HH12 single DMC CH2 CM2 single DMC CH2 HH21 single DMC CH2 HH22 single DMC CM1 HM11 single DMC CM1 HM12 single DMC CM1 HM13 single DMC CM2 HM21 single DMC CM2 HM22 single DMC CM2 HM23 single DMC OXT HXT single # data_comp_DMD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMD N3 N . 0.000 DMD N1 N . 0.000 DMD C2 C . 0.000 DMD C7A C . 0.000 DMD C3A C . 0.000 DMD C4 C . 0.000 DMD C5 C . 0.000 DMD C6 C . 0.000 DMD C7 C . 0.000 DMD C8 C . 0.000 DMD C9 C . 0.000 DMD H21 H . 0.000 DMD H81 H . 0.000 DMD H82 H . 0.000 DMD H83 H . 0.000 DMD H91 H . 0.000 DMD H92 H . 0.000 DMD H93 H . 0.000 DMD H41 H . 0.000 DMD H71 H . 0.000 DMD HN31 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DMD N3 C2 single DMD N3 C3A single DMD N3 HN31 single DMD N1 C2 double DMD N1 C7A single DMD C2 H21 single DMD C7A C3A double DMD C7A C7 single DMD C3A C4 single DMD C4 C5 double DMD C4 H41 single DMD C5 C6 single DMD C5 C8 single DMD C6 C7 double DMD C6 C9 single DMD C7 H71 single DMD C8 H81 single DMD C8 H82 single DMD C8 H83 single DMD C9 H91 single DMD C9 H92 single DMD C9 H93 single # data_comp_DME # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DME N1 N . 1.000 DME C2 C . 0.000 DME C3 C . 0.000 DME C4 C . 0.000 DME C5 C . 0.000 DME C6 C . 0.000 DME C7 C . 0.000 DME C8 C . 0.000 DME C9 C . 0.000 DME C10 C . 0.000 DME C11 C . 0.000 DME N12 N . 1.000 DME C13 C . 0.000 DME C14 C . 0.000 DME C15 C . 0.000 DME C16 C . 0.000 DME C17 C . 0.000 DME C18 C . 0.000 DME H21 H . 0.000 DME H22 H . 0.000 DME H31 H . 0.000 DME H32 H . 0.000 DME H41 H . 0.000 DME H42 H . 0.000 DME H51 H . 0.000 DME H52 H . 0.000 DME H61 H . 0.000 DME H62 H . 0.000 DME H71 H . 0.000 DME H72 H . 0.000 DME H81 H . 0.000 DME H82 H . 0.000 DME H91 H . 0.000 DME H92 H . 0.000 DME H101 H . 0.000 DME H102 H . 0.000 DME H111 H . 0.000 DME H112 H . 0.000 DME H131 H . 0.000 DME H132 H . 0.000 DME H133 H . 0.000 DME H141 H . 0.000 DME H142 H . 0.000 DME H143 H . 0.000 DME H151 H . 0.000 DME H152 H . 0.000 DME H153 H . 0.000 DME H161 H . 0.000 DME H162 H . 0.000 DME H163 H . 0.000 DME H171 H . 0.000 DME H172 H . 0.000 DME H173 H . 0.000 DME H181 H . 0.000 DME H182 H . 0.000 DME 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 DME N1 C2 single DME N1 C13 single DME N1 C14 single DME N1 C15 single DME C2 C3 single DME C2 H21 single DME C2 H22 single DME C3 C4 single DME C3 H31 single DME C3 H32 single DME C4 C5 single DME C4 H41 single DME C4 H42 single DME C5 C6 single DME C5 H51 single DME C5 H52 single DME C6 C7 single DME C6 H61 single DME C6 H62 single DME C7 C8 single DME C7 H71 single DME C7 H72 single DME C8 C9 single DME C8 H81 single DME C8 H82 single DME C9 C10 single DME C9 H91 single DME C9 H92 single DME C10 C11 single DME C10 H101 single DME C10 H102 single DME C11 N12 single DME C11 H111 single DME C11 H112 single DME N12 C16 single DME N12 C17 single DME N12 C18 single DME C13 H131 single DME C13 H132 single DME C13 H133 single DME C14 H141 single DME C14 H142 single DME C14 H143 single DME C15 H151 single DME C15 H152 single DME C15 H153 single DME C16 H161 single DME C16 H162 single DME C16 H163 single DME C17 H171 single DME C17 H172 single DME C17 H173 single DME C18 H181 single DME C18 H182 single DME C18 H183 single # data_comp_DMI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMI N1 N . 1.000 DMI C2 C . 0.000 DMI CM2 C . 0.000 DMI N3 N . 0.000 DMI CM3 C . 0.000 DMI C4 C . 0.000 DMI C5 C . 0.000 DMI HN1 H . 0.000 DMI HM21 H . 0.000 DMI HM22 H . 0.000 DMI HM23 H . 0.000 DMI HM31 H . 0.000 DMI HM32 H . 0.000 DMI HM33 H . 0.000 DMI H4 H . 0.000 DMI H5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DMI N1 C2 double DMI N1 C5 single DMI N1 HN1 single DMI C2 N3 single DMI C2 CM2 single DMI CM2 HM21 single DMI CM2 HM22 single DMI CM2 HM23 single DMI N3 C4 single DMI N3 CM3 single DMI CM3 HM31 single DMI CM3 HM32 single DMI CM3 HM33 single DMI C4 C5 double DMI C4 H4 single DMI C5 H5 single # data_comp_DML # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DML CM1 C . 0.000 DML CM2 C . 0.000 DML HM11 H . 0.000 DML HM12 H . 0.000 DML HM13 H . 0.000 DML HM21 H . 0.000 DML HM22 H . 0.000 DML 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 DML CM1 HM11 single DML CM1 HM12 single DML CM1 HM13 single DML CM2 HM21 single DML CM2 HM22 single DML CM2 HM23 single # data_comp_DMM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMM C1 C . 0.000 DMM C2 C . 0.000 DMM C3 C . 0.000 DMM C4 C . 0.000 DMM O4 O . 0.000 DMM C5 C . 0.000 DMM C6 C . 0.000 DMM O6 O . 0.000 DMM C7 C . 0.000 DMM C8 C . 0.000 DMM O8 O . 0.000 DMM C9 C . 0.000 DMM C10 C . 0.000 DMM O10 O . 0.000 DMM C11 C . 0.000 DMM C12 C . 0.000 DMM O12 O . 0.000 DMM C13 C . 0.000 DMM O13 O . 0.000 DMM C14 C . 0.000 DMM O14 O . 0.000 DMM C15 C . 0.000 DMM C16 C . 0.000 DMM C17 C . 0.000 DMM O17 O . 0.000 DMM C18 C . 0.000 DMM C19 C . 0.000 DMM O19 O . 0.000 DMM C20 C . 0.000 DMM C21 C . 0.000 DMM C1* C . 0.000 DMM C2* C . 0.000 DMM C3* C . 0.000 DMM C4* C . 0.000 DMM O4* O . 0.000 DMM C5* C . 0.000 DMM O5* O . 0.000 DMM C6* C . 0.000 DMM N3* N . 0.000 DMM C33 C . 0.000 DMM C23 C . 0.000 DMM O16 O . 0.000 DMM C63 C . 0.000 DMM C53 C . 0.000 DMM O23 O . 0.000 DMM C73 C . 0.000 DMM H1 H . 0.000 DMM H2 H . 0.000 DMM H3 H . 0.000 DMM HO8 H . 0.000 DMM H10 H . 0.000 DMM H111 H . 0.000 DMM H112 H . 0.000 DMM HO12 H . 0.000 DMM H141 H . 0.000 DMM H142 H . 0.000 DMM HO14 H . 0.000 DMM H151 H . 0.000 DMM H152 H . 0.000 DMM HO17 H . 0.000 DMM H211 H . 0.000 DMM H212 H . 0.000 DMM H213 H . 0.000 DMM H1* H . 0.000 DMM H2*1 H . 0.000 DMM H2*2 H . 0.000 DMM H3* H . 0.000 DMM H4* H . 0.000 DMM HO4* H . 0.000 DMM H5* H . 0.000 DMM H6*1 H . 0.000 DMM H6*2 H . 0.000 DMM H6*3 H . 0.000 DMM H331 H . 0.000 DMM H332 H . 0.000 DMM H531 H . 0.000 DMM H532 H . 0.000 DMM H631 H . 0.000 DMM H632 H . 0.000 DMM H23 H . 0.000 DMM H731 H . 0.000 DMM H732 H . 0.000 DMM H733 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DMM C1 C2 double DMM C1 C20 single DMM C1 H1 single DMM C2 C3 single DMM C2 H2 single DMM C3 C4 double DMM C3 H3 single DMM C4 C5 single DMM C4 O4 single DMM O4 C21 single DMM C5 C6 single DMM C5 C20 double DMM C6 C7 single DMM C6 O6 double DMM C7 C8 double DMM C7 C18 single DMM C8 C9 single DMM C8 O8 single DMM O8 HO8 single DMM C9 C10 single DMM C9 C16 double DMM C10 C11 single DMM C10 O10 single DMM C10 H10 single DMM O10 C1* single DMM C11 C12 single DMM C11 H111 single DMM C11 H112 single DMM C12 C15 single DMM C12 O12 single DMM C12 C13 single DMM O12 HO12 single DMM C13 C14 single DMM C13 O13 double DMM C14 O14 single DMM C14 H141 single DMM C14 H142 single DMM O14 HO14 single DMM C15 C16 single DMM C15 H151 single DMM C15 H152 single DMM C16 C17 single DMM C17 C18 double DMM C17 O17 single DMM O17 HO17 single DMM C18 C19 single DMM C19 C20 single DMM C19 O19 double DMM C21 H211 single DMM C21 H212 single DMM C21 H213 single DMM C1* C2* single DMM C1* O5* single DMM C1* H1* single DMM C2* C3* single DMM C2* H2*1 single DMM C2* H2*2 single DMM C3* C4* single DMM C3* N3* single DMM C3* H3* single DMM C4* C5* single DMM C4* O4* single DMM C4* H4* single DMM O4* HO4* single DMM C5* C6* single DMM C5* O5* single DMM C5* H5* single DMM C6* H6*1 single DMM C6* H6*2 single DMM C6* H6*3 single DMM N3* C33 single DMM N3* C53 single DMM C33 C23 single DMM C33 H331 single DMM C33 H332 single DMM C23 O16 single DMM C23 O23 single DMM C23 H23 single DMM O16 C63 single DMM C63 C53 single DMM C63 H631 single DMM C63 H632 single DMM C53 H531 single DMM C53 H532 single DMM O23 C73 single DMM C73 H731 single DMM C73 H732 single DMM C73 H733 single # data_comp_DMN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMN N1 N . 0.000 DMN C2 C . 0.000 DMN C3 C . 0.000 DMN HN1 H . 0.000 DMN H21 H . 0.000 DMN H22 H . 0.000 DMN H23 H . 0.000 DMN H31 H . 0.000 DMN H32 H . 0.000 DMN 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 DMN N1 C2 single DMN N1 C3 single DMN N1 HN1 single DMN C2 H21 single DMN C2 H22 single DMN C2 H23 single DMN C3 H31 single DMN C3 H32 single DMN C3 H33 single # data_comp_DMO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMO CAO C . 0.000 DMO CO C . 0.000 DMO NO N . 0.000 DMO CBO C . 0.000 DMO CGO C . 0.000 DMO CDO C . 0.000 DMO NEO N . 0.000 DMO C C . 0.000 DMO O O . 0.000 DMO OH O . 0.000 DMO F1 F . 0.000 DMO F2 F . 0.000 DMO HEO1 H . 0.000 DMO HEO2 H . 0.000 DMO HDO1 H . 0.000 DMO HDO2 H . 0.000 DMO HGO1 H . 0.000 DMO HGO2 H . 0.000 DMO HBO1 H . 0.000 DMO HBO2 H . 0.000 DMO HCO1 H . 0.000 DMO HNO1 H . 0.000 DMO HNO2 H . 0.000 DMO 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 DMO CAO CO single DMO CAO NO single DMO CAO CBO single DMO CAO C single DMO CO HCO1 single DMO CO F1 single DMO CO F2 single DMO NO HNO1 single DMO NO HNO2 single DMO CBO CGO single DMO CBO HBO1 single DMO CBO HBO2 single DMO CGO CDO single DMO CGO HGO1 single DMO CGO HGO2 single DMO CDO NEO single DMO CDO HDO1 single DMO CDO HDO2 single DMO NEO HEO1 single DMO NEO HEO2 single DMO C O double DMO C OH single DMO OH HXT single # data_comp_DMQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMQ C1 C . 0.000 DMQ O1 O . 0.000 DMQ N2 N . 0.000 DMQ C2 C . 0.000 DMQ C3 C . 0.000 DMQ C4 C . 0.000 DMQ O4 O . 0.000 DMQ C5 C . 0.000 DMQ O5 O . 0.000 DMQ C6 C . 0.000 DMQ C7 C . 0.000 DMQ N7 N . 0.000 DMQ C20 C . 0.000 DMQ C21 C . 0.000 DMQ C22 C . 0.000 DMQ C23 C . 0.000 DMQ C28 C . 0.000 DMQ N29 N . 0.000 DMQ C29 C . 0.000 DMQ C31 C . 0.000 DMQ C32 C . 0.000 DMQ C33 C . 0.000 DMQ C34 C . 0.000 DMQ C35 C . 0.000 DMQ C36 C . 0.000 DMQ C37 C . 0.000 DMQ C61 C . 0.000 DMQ C62 C . 0.000 DMQ C63 C . 0.000 DMQ C64 C . 0.000 DMQ C65 C . 0.000 DMQ C66 C . 0.000 DMQ C67 C . 0.000 DMQ C70 C . 0.000 DMQ C71 C . 0.000 DMQ C72 C . 0.000 DMQ N79 N . 0.000 DMQ C77 C . 0.000 DMQ C78 C . 0.000 DMQ C79 C . 0.000 DMQ H1 H . 0.000 DMQ HO1 H . 0.000 DMQ H21 H . 0.000 DMQ H22 H . 0.000 DMQ H3 H . 0.000 DMQ H4 H . 0.000 DMQ HO4 H . 0.000 DMQ H5 H . 0.000 DMQ HO5 H . 0.000 DMQ H6 H . 0.000 DMQ H71 H . 0.000 DMQ H72 H . 0.000 DMQ H_21 H . 0.000 DMQ H_22 H . 0.000 DMQ H23 H . 0.000 DMQ HN21 H . 0.000 DMQ HN22 H . 0.000 DMQ H29 H . 0.000 DMQ H311 H . 0.000 DMQ H312 H . 0.000 DMQ H33 H . 0.000 DMQ H34 H . 0.000 DMQ H35 H . 0.000 DMQ H36 H . 0.000 DMQ H37 H . 0.000 DMQ H611 H . 0.000 DMQ H612 H . 0.000 DMQ H63 H . 0.000 DMQ H64 H . 0.000 DMQ H65 H . 0.000 DMQ H66 H . 0.000 DMQ H67 H . 0.000 DMQ H_71 H . 0.000 DMQ HN71 H . 0.000 DMQ HN72 H . 0.000 DMQ H77 H . 0.000 DMQ H78 H . 0.000 DMQ H79 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DMQ C1 N2 single DMQ C1 N7 single DMQ C1 O1 single DMQ C1 H1 single DMQ O1 HO1 single DMQ N2 C2 single DMQ N2 C3 single DMQ C2 C20 single DMQ C2 H21 single DMQ C2 H22 single DMQ C3 C4 single DMQ C3 C31 single DMQ C3 H3 single DMQ C4 C5 single DMQ C4 O4 single DMQ C4 H4 single DMQ O4 HO4 single DMQ C5 C6 single DMQ C5 O5 single DMQ C5 H5 single DMQ O5 HO5 single DMQ C6 C61 single DMQ C6 N7 single DMQ C6 H6 single DMQ C7 N7 single DMQ C7 C70 single DMQ C7 H71 single DMQ C7 H72 single DMQ C20 C21 double DMQ C20 C29 single DMQ C21 C22 single DMQ C21 H_21 single DMQ C22 C23 double DMQ C22 H_22 single DMQ C23 C28 single DMQ C23 H23 single DMQ C28 C29 double DMQ C28 N29 single DMQ N29 HN21 single DMQ N29 HN22 single DMQ C29 H29 single DMQ C31 C32 single DMQ C31 H311 single DMQ C31 H312 single DMQ C32 C33 double DMQ C32 C37 single DMQ C33 C34 single DMQ C33 H33 single DMQ C34 C35 double DMQ C34 H34 single DMQ C35 C36 single DMQ C35 H35 single DMQ C36 C37 double DMQ C36 H36 single DMQ C37 H37 single DMQ C61 C62 single DMQ C61 H611 single DMQ C61 H612 single DMQ C62 C63 double DMQ C62 C67 single DMQ C63 C64 single DMQ C63 H63 single DMQ C64 C65 double DMQ C64 H64 single DMQ C65 C66 single DMQ C65 H65 single DMQ C66 C67 double DMQ C66 H66 single DMQ C67 H67 single DMQ C70 C71 double DMQ C70 C79 single DMQ C71 C72 single DMQ C71 H_71 single DMQ C72 C77 double DMQ C72 N79 single DMQ N79 HN71 single DMQ N79 HN72 single DMQ C77 C78 single DMQ C77 H77 single DMQ C78 C79 double DMQ C78 H78 single DMQ C79 H79 single # data_comp_DMT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMT N N . 0.000 DMT CN C . 0.000 DMT CA C . 0.000 DMT C C . 0.000 DMT CB C . 0.000 DMT CG2 C . 0.000 DMT CD1 C . 0.000 DMT CD2 C . 0.000 DMT CD3 C . 0.000 DMT CE C . 0.000 DMT CZ C . 0.000 DMT CH C . 0.000 DMT O O . 0.000 DMT OXT O . 0.000 DMT OG1 O . 0.000 DMT HN H . 0.000 DMT HCN1 H . 0.000 DMT HCN2 H . 0.000 DMT HCN3 H . 0.000 DMT HA H . 0.000 DMT HB H . 0.000 DMT HD11 H . 0.000 DMT HD12 H . 0.000 DMT HD21 H . 0.000 DMT HD22 H . 0.000 DMT HD23 H . 0.000 DMT HD31 H . 0.000 DMT HD32 H . 0.000 DMT HD33 H . 0.000 DMT HE H . 0.000 DMT HZ H . 0.000 DMT HH1 H . 0.000 DMT HH2 H . 0.000 DMT HH3 H . 0.000 DMT HG1 H . 0.000 DMT 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 DMT N CA single DMT N CN single DMT N HN single DMT CN HCN1 single DMT CN HCN2 single DMT CN HCN3 single DMT CA C single DMT CA CB single DMT CA HA single DMT C O double DMT C OXT single DMT CB CG2 single DMT CB OG1 single DMT CB HB single DMT CG2 CD1 single DMT CG2 CD2 single DMT CG2 CD3 single DMT CD1 CE single DMT CD1 HD11 single DMT CD1 HD12 single DMT CD2 HD21 single DMT CD2 HD22 single DMT CD2 HD23 single DMT CD3 HD31 single DMT CD3 HD32 single DMT CD3 HD33 single DMT CE CZ double DMT CE HE single DMT CZ CH single DMT CZ HZ single DMT CH HH1 single DMT CH HH2 single DMT CH HH3 single DMT OXT HXT single DMT OG1 HG1 single # data_comp_DNC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DNC C1 C . 0.000 DNC O1 O . 0.000 DNC C2 C . 0.000 DNC O2 O . 0.000 DNC C3 C . 0.000 DNC N1 N . 0.000 DNC O3 O . 0.000 DNC O4 O . 0.000 DNC C4 C . 0.000 DNC C5 C . 0.000 DNC N2 N . 0.000 DNC O5 O . 0.000 DNC O6 O . 0.000 DNC C6 C . 0.000 DNC HO1 H . 0.000 DNC HO2 H . 0.000 DNC H4 H . 0.000 DNC 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 DNC C1 C2 double DNC C1 C6 single DNC C1 O1 single DNC O1 HO1 single DNC C2 C3 single DNC C2 O2 single DNC O2 HO2 single DNC C3 C4 double DNC C3 N1 single DNC N1 O3 double DNC N1 O4 double DNC C4 C5 single DNC C4 H4 single DNC C5 C6 double DNC C5 N2 single DNC N2 O5 double DNC N2 O6 double DNC C6 H6 single # data_comp_DNJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DNJ C1 C . 0.000 DNJ C2 C . 0.000 DNJ O2 O . 0.000 DNJ C3 C . 0.000 DNJ O3 O . 0.000 DNJ C4 C . 0.000 DNJ O4 O . 0.000 DNJ C5 C . 0.000 DNJ C6 C . 0.000 DNJ O6 O . 0.000 DNJ N5 N . 0.000 DNJ H11 H . 0.000 DNJ H12 H . 0.000 DNJ H2 H . 0.000 DNJ HO2 H . 0.000 DNJ H3 H . 0.000 DNJ HO3 H . 0.000 DNJ H4 H . 0.000 DNJ HO4 H . 0.000 DNJ H5 H . 0.000 DNJ H61 H . 0.000 DNJ H62 H . 0.000 DNJ HO6 H . 0.000 DNJ HN5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DNJ C1 C2 single DNJ C1 N5 single DNJ C1 H11 single DNJ C1 H12 single DNJ C2 C3 single DNJ C2 O2 single DNJ C2 H2 single DNJ O2 HO2 single DNJ C3 C4 single DNJ C3 O3 single DNJ C3 H3 single DNJ O3 HO3 single DNJ C4 C5 single DNJ C4 O4 single DNJ C4 H4 single DNJ O4 HO4 single DNJ C5 C6 single DNJ C5 N5 single DNJ C5 H5 single DNJ C6 O6 single DNJ C6 H61 single DNJ C6 H62 single DNJ O6 HO6 single DNJ N5 HN5 single # data_comp_DNN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DNN C1 C . 0.000 DNN O1 O . 0.000 DNN O2 O . 0.000 DNN C2 C . 0.000 DNN C3 C . 0.000 DNN C4 C . 0.000 DNN C5 C . 0.000 DNN C6 C . 0.000 DNN C7 C . 0.000 DNN C8 C . 0.000 DNN C9 C . 0.000 DNN N7 N . 0.000 DNN N8 N . 0.000 DNN HO2 H . 0.000 DNN H21 H . 0.000 DNN H22 H . 0.000 DNN H31 H . 0.000 DNN H32 H . 0.000 DNN H41 H . 0.000 DNN H42 H . 0.000 DNN H51 H . 0.000 DNN H52 H . 0.000 DNN H61 H . 0.000 DNN H62 H . 0.000 DNN H7 H . 0.000 DNN H8 H . 0.000 DNN H91 H . 0.000 DNN H92 H . 0.000 DNN H93 H . 0.000 DNN HN71 H . 0.000 DNN HN72 H . 0.000 DNN HN81 H . 0.000 DNN HN82 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DNN C1 C2 single DNN C1 O1 double DNN C1 O2 single DNN O2 HO2 single DNN C2 C3 single DNN C2 H21 single DNN C2 H22 single DNN C3 C4 single DNN C3 H31 single DNN C3 H32 single DNN C4 C5 single DNN C4 H41 single DNN C4 H42 single DNN C5 C6 single DNN C5 H51 single DNN C5 H52 single DNN C6 C7 single DNN C6 H61 single DNN C6 H62 single DNN C7 C8 single DNN C7 N7 single DNN C7 H7 single DNN C8 C9 single DNN C8 N8 single DNN C8 H8 single DNN C9 H91 single DNN C9 H92 single DNN C9 H93 single DNN N7 HN71 single DNN N7 HN72 single DNN N8 HN81 single DNN N8 HN82 single # data_comp_DNP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DNP N N . 0.000 DNP CA C . 0.000 DNP CB C . 0.000 DNP NG N . 1.000 DNP C C . 0.000 DNP O O . 0.000 DNP OXT O . 0.000 DNP HN1 H . 0.000 DNP HN2 H . 0.000 DNP HA H . 0.000 DNP HB1 H . 0.000 DNP HB2 H . 0.000 DNP HG1 H . 0.000 DNP HG2 H . 0.000 DNP HG3 H . 0.000 DNP 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 DNP N CA single DNP N HN1 single DNP N HN2 single DNP CA CB single DNP CA C single DNP CA HA single DNP CB NG single DNP CB HB1 single DNP CB HB2 single DNP NG HG1 single DNP NG HG2 single DNP NG HG3 single DNP C O double DNP C OXT single DNP OXT HXT single # data_comp_DO2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DO2 N N . 0.000 DO2 CA C . 0.000 DO2 C C . 0.000 DO2 OE1 O . 0.000 DO2 CB C . 0.000 DO2 CG C . 0.000 DO2 CD C . 0.000 DO2 CE C . 0.000 DO2 O O . 0.000 DO2 OXT O . 0.000 DO2 HE1 H . 0.000 DO2 HD1 H . 0.000 DO2 HD2 H . 0.000 DO2 HG1 H . 0.000 DO2 HG2 H . 0.000 DO2 HB1 H . 0.000 DO2 HB2 H . 0.000 DO2 HA H . 0.000 DO2 H H . 0.000 DO2 HN2 H . 0.000 DO2 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 DO2 N CA single DO2 N H single DO2 N HN2 single DO2 CA C single DO2 CA CB single DO2 CA HA single DO2 C O double DO2 C OXT single DO2 OE1 CE double DO2 CB CG single DO2 CB HB1 single DO2 CB HB2 single DO2 CG CD single DO2 CG HG1 single DO2 CG HG2 single DO2 CD CE single DO2 CD HD1 single DO2 CD HD2 single DO2 CE HE1 single DO2 OXT HXT single # data_comp_DOB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DOB 'C1'' C . 0.000 DOB 'O1'' O . 0.000 DOB 'O2'' O . 0.000 DOB C1 C . 0.000 DOB C2 C . 0.000 DOB C3 C . 0.000 DOB C4 C . 0.000 DOB C5 C . 0.000 DOB C6 C . 0.000 DOB O2 O . 0.000 DOB O4 O . 0.000 DOB 'HO2'' H . 0.000 DOB H3 H . 0.000 DOB H5 H . 0.000 DOB H6 H . 0.000 DOB HO2 H . 0.000 DOB 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 DOB 'C1'' C1 single DOB 'C1'' 'O1'' double DOB 'C1'' 'O2'' single DOB 'O2'' 'HO2'' single DOB C1 C6 double DOB C1 C2 single DOB C2 C3 double DOB C2 O2 single DOB C3 C4 single DOB C3 H3 single DOB C4 C5 double DOB C4 O4 single DOB C5 C6 single DOB C5 H5 single DOB C6 H6 single DOB O2 HO2 single DOB O4 HO4 single # data_comp_DOC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DOC N1 N . 0.000 DOC C2 C . 0.000 DOC N3 N . 0.000 DOC C4 C . 0.000 DOC C5 C . 0.000 DOC C6 C . 0.000 DOC O2 O . 0.000 DOC N4 N . 0.000 DOC C1* C . 0.000 DOC C2* C . 0.000 DOC C3* C . 0.000 DOC C4* C . 0.000 DOC O4* O . 0.000 DOC C5* C . 0.000 DOC O5* O . 0.000 DOC P P . 0.000 DOC O1P O . 0.000 DOC O2P O . 0.000 DOC O3P O . 0.000 DOC HN41 H . 0.000 DOC HN42 H . 0.000 DOC H5 H . 0.000 DOC H6 H . 0.000 DOC H1* H . 0.000 DOC H2*1 H . 0.000 DOC H2*2 H . 0.000 DOC H3*1 H . 0.000 DOC H3*2 H . 0.000 DOC H4* H . 0.000 DOC H5*1 H . 0.000 DOC H5*2 H . 0.000 DOC HOP2 H . 0.000 DOC 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 DOC N1 C2 single DOC N1 C6 single DOC N1 C1* single DOC C2 N3 single DOC C2 O2 double DOC N3 C4 double DOC C4 C5 single DOC C4 N4 single DOC C5 C6 double DOC C5 H5 single DOC C6 H6 single DOC N4 HN41 single DOC N4 HN42 single DOC C1* C2* single DOC C1* O4* single DOC C1* H1* single DOC C2* C3* single DOC C2* H2*1 single DOC C2* H2*2 single DOC C3* C4* single DOC C3* H3*1 single DOC C3* H3*2 single DOC C4* O4* single DOC C4* C5* single DOC C4* H4* single DOC C5* O5* single DOC C5* H5*1 single DOC C5* H5*2 single DOC O5* P single DOC P O1P double DOC P O2P single DOC P O3P single DOC O2P HOP2 single DOC O3P HOP3 single # data_comp_DOH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DOH N N . 0.000 DOH CA C . 0.000 DOH C C . 0.000 DOH O O . 0.000 DOH OXT O . 0.000 DOH CB C . 0.000 DOH CG C . 0.000 DOH OG1 O . 0.000 DOH OD1 O . 0.000 DOH OD2 O . 0.000 DOH HN1 H . 0.000 DOH HN2 H . 0.000 DOH HXT H . 0.000 DOH HA H . 0.000 DOH HB H . 0.000 DOH HG1 H . 0.000 DOH HD2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DOH N CA single DOH N HN1 single DOH N HN2 single DOH CA C single DOH CA CB single DOH CA HA single DOH C O double DOH C OXT single DOH OXT HXT single DOH CB CG single DOH CB OG1 single DOH CB HB single DOH CG OD1 double DOH CG OD2 single DOH OG1 HG1 single DOH OD2 HD2 single # data_comp_DOM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DOM C1 C . 0.000 DOM C2 C . 0.000 DOM C3 C . 0.000 DOM C4 C . 0.000 DOM C5 C . 0.000 DOM C6 C . 0.000 DOM O1 O . 0.000 DOM O2 O . 0.000 DOM O3 O . 0.000 DOM O4 O . 0.000 DOM O5 O . 0.000 DOM O6 O . 0.000 DOM 'C1'' C . 0.000 DOM 'C2'' C . 0.000 DOM 'C3'' C . 0.000 DOM 'C4'' C . 0.000 DOM 'C5'' C . 0.000 DOM 'C6'' C . 0.000 DOM 'O1'' O . 0.000 DOM 'O3'' O . 0.000 DOM 'O5'' O . 0.000 DOM 'O6'' O . 0.000 DOM H1 H . 0.000 DOM H2 H . 0.000 DOM H3 H . 0.000 DOM H4 H . 0.000 DOM H5 H . 0.000 DOM H61 H . 0.000 DOM H62 H . 0.000 DOM HO2 H . 0.000 DOM HO3 H . 0.000 DOM HO4 H . 0.000 DOM HO6 H . 0.000 DOM 'H1'' H . 0.000 DOM 'H2'1' H . 0.000 DOM 'H2'2' H . 0.000 DOM 'H3'' H . 0.000 DOM 'H4'' H . 0.000 DOM 'H5'' H . 0.000 DOM 'H6'1' H . 0.000 DOM 'H6'2' H . 0.000 DOM 'HO1'' H . 0.000 DOM 'HO3'' H . 0.000 DOM '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 DOM C1 C2 single DOM C1 O1 single DOM C1 O5 single DOM C1 H1 single DOM C2 C3 single DOM C2 O2 single DOM C2 H2 single DOM C3 C4 single DOM C3 O3 single DOM C3 H3 single DOM C4 C5 single DOM C4 O4 single DOM C4 H4 single DOM C5 C6 single DOM C5 O5 single DOM C5 H5 single DOM C6 O6 single DOM C6 H61 single DOM C6 H62 single DOM O1 'C4'' single DOM O2 HO2 single DOM O3 HO3 single DOM O4 HO4 single DOM O6 HO6 single DOM 'C1'' 'C2'' single DOM 'C1'' 'O1'' single DOM 'C1'' 'O5'' single DOM 'C1'' 'H1'' single DOM 'C2'' 'C3'' single DOM 'C2'' 'H2'1' single DOM 'C2'' 'H2'2' single DOM 'C3'' 'C4'' single DOM 'C3'' 'O3'' single DOM 'C3'' 'H3'' single DOM 'C4'' 'C5'' single DOM 'C4'' 'H4'' single DOM 'C5'' 'C6'' single DOM 'C5'' 'O5'' single DOM 'C5'' 'H5'' single DOM 'C6'' 'O6'' single DOM 'C6'' 'H6'1' single DOM 'C6'' 'H6'2' single DOM 'O1'' 'HO1'' single DOM 'O3'' 'HO3'' single DOM 'O6'' 'HO6'' single # data_comp_DOX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DOX C1 C . 0.000 DOX C2 C . 0.000 DOX O1 O . 0.000 DOX C3 C . 0.000 DOX C4 C . 0.000 DOX O2 O . 0.000 DOX H11 H . 0.000 DOX H12 H . 0.000 DOX H21 H . 0.000 DOX H22 H . 0.000 DOX H31 H . 0.000 DOX H32 H . 0.000 DOX H41 H . 0.000 DOX H42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DOX C1 C2 single DOX C1 O2 single DOX C1 H11 single DOX C1 H12 single DOX C2 O1 single DOX C2 H21 single DOX C2 H22 single DOX O1 C3 single DOX C3 C4 single DOX C3 H31 single DOX C3 H32 single DOX C4 O2 single DOX C4 H41 single DOX C4 H42 single # data_comp_DP5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DP5 C1A C . 0.000 DP5 C2A C . 0.000 DP5 C3A C . 0.000 DP5 C4A C . 0.000 DP5 C5A C . 0.000 DP5 C6A C . 0.000 DP5 O2A O . 0.000 DP5 O3A O . 0.000 DP5 S4A S . 0.000 DP5 O5A O . 0.000 DP5 O6A O . 0.000 DP5 C1B C . 0.000 DP5 C2B C . 0.000 DP5 C3B C . 0.000 DP5 C4B C . 0.000 DP5 C5B C . 0.000 DP5 C6B C . 0.000 DP5 O2B O . 0.000 DP5 O3B O . 0.000 DP5 S4B S . 0.000 DP5 O5B O . 0.000 DP5 O6B O . 0.000 DP5 C1C C . 0.000 DP5 C2C C . 0.000 DP5 C3C C . 0.000 DP5 C4C C . 0.000 DP5 C5C C . 0.000 DP5 C6C C . 0.000 DP5 S1C S . 0.000 DP5 O2C O . 0.000 DP5 O3C O . 0.000 DP5 S4C S . 0.000 DP5 O5C O . 0.000 DP5 O6C O . 0.000 DP5 H1A H . 0.000 DP5 H2A H . 0.000 DP5 H3A H . 0.000 DP5 H4A H . 0.000 DP5 H5A H . 0.000 DP5 H6A1 H . 0.000 DP5 H6A2 H . 0.000 DP5 AHO2 H . 0.000 DP5 AHO3 H . 0.000 DP5 AHS4 H . 0.000 DP5 AHO6 H . 0.000 DP5 H1B H . 0.000 DP5 H2B H . 0.000 DP5 H3B H . 0.000 DP5 H4B H . 0.000 DP5 H5B H . 0.000 DP5 H6B1 H . 0.000 DP5 H6B2 H . 0.000 DP5 BHO2 H . 0.000 DP5 BHO3 H . 0.000 DP5 BHO6 H . 0.000 DP5 H1C H . 0.000 DP5 H2C H . 0.000 DP5 H3C H . 0.000 DP5 H4C H . 0.000 DP5 H5C H . 0.000 DP5 H6C1 H . 0.000 DP5 H6C2 H . 0.000 DP5 CHS1 H . 0.000 DP5 CHO2 H . 0.000 DP5 CHO3 H . 0.000 DP5 CHO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DP5 C1A C2A single DP5 C1A S4B single DP5 C1A O5A single DP5 C1A H1A single DP5 C2A C3A single DP5 C2A O2A single DP5 C2A H2A single DP5 C3A C4A single DP5 C3A O3A single DP5 C3A H3A single DP5 C4A C5A single DP5 C4A S4A single DP5 C4A H4A single DP5 C5A C6A single DP5 C5A O5A single DP5 C5A H5A single DP5 C6A O6A single DP5 C6A H6A1 single DP5 C6A H6A2 single DP5 O2A AHO2 single DP5 O3A AHO3 single DP5 S4A AHS4 single DP5 O6A AHO6 single DP5 C1B C2B single DP5 C1B S4C single DP5 C1B O5B single DP5 C1B H1B single DP5 C2B C3B single DP5 C2B O2B single DP5 C2B H2B single DP5 C3B C4B single DP5 C3B O3B single DP5 C3B H3B single DP5 C4B C5B single DP5 C4B S4B single DP5 C4B H4B single DP5 C5B C6B single DP5 C5B O5B single DP5 C5B H5B single DP5 C6B O6B single DP5 C6B H6B1 single DP5 C6B H6B2 single DP5 O2B BHO2 single DP5 O3B BHO3 single DP5 O6B BHO6 single DP5 C1C C2C single DP5 C1C S1C single DP5 C1C O5C single DP5 C1C H1C single DP5 C2C C3C single DP5 C2C O2C single DP5 C2C H2C single DP5 C3C C4C single DP5 C3C O3C single DP5 C3C H3C single DP5 C4C C5C single DP5 C4C S4C single DP5 C4C H4C single DP5 C5C C6C single DP5 C5C O5C single DP5 C5C H5C single DP5 C6C O6C single DP5 C6C H6C1 single DP5 C6C H6C2 single DP5 S1C CHS1 single DP5 O2C CHO2 single DP5 O3C CHO3 single DP5 O6C CHO6 single # data_comp_DP7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DP7 C1 C . 0.000 DP7 B2 B . 0.000 DP7 C3 C . 0.000 DP7 C4 C . 0.000 DP7 C5 C . 0.000 DP7 C6 C . 0.000 DP7 C7 C . 0.000 DP7 C8 C . 0.000 DP7 C9 C . 0.000 DP7 C10 C . 0.000 DP7 C11 C . 0.000 DP7 C12 C . 0.000 DP7 C13 C . 0.000 DP7 C14 C . 0.000 DP7 C15 C . 0.000 DP7 C16 C . 0.000 DP7 C17 C . 0.000 DP7 C18 C . 0.000 DP7 C19 C . 0.000 DP7 C20 C . 0.000 DP7 C21 C . 0.000 DP7 C22 C . 0.000 DP7 N1 N . 0.000 DP7 N2 N . 0.000 DP7 N3 N . 0.000 DP7 N4 N . 0.000 DP7 N5 N . 0.000 DP7 N6 N . 0.000 DP7 O1 O . 0.000 DP7 O2 O . 0.000 DP7 O3 O . 0.000 DP7 O4 O . 0.000 DP7 O5 O . 0.000 DP7 H1 H . 0.000 DP7 H31 H . 0.000 DP7 H32 H . 0.000 DP7 H41 H . 0.000 DP7 H42 H . 0.000 DP7 H51 H . 0.000 DP7 H52 H . 0.000 DP7 H7 H . 0.000 DP7 H91 H . 0.000 DP7 H92 H . 0.000 DP7 H101 H . 0.000 DP7 H102 H . 0.000 DP7 H111 H . 0.000 DP7 H112 H . 0.000 DP7 H131 H . 0.000 DP7 H132 H . 0.000 DP7 H14 H . 0.000 DP7 H161 H . 0.000 DP7 H162 H . 0.000 DP7 H163 H . 0.000 DP7 H17 H . 0.000 DP7 H18 H . 0.000 DP7 H19 H . 0.000 DP7 H20 H . 0.000 DP7 H22 H . 0.000 DP7 HN1 H . 0.000 DP7 HN2 H . 0.000 DP7 HN31 H . 0.000 DP7 HN32 H . 0.000 DP7 HN4 H . 0.000 DP7 HN6 H . 0.000 DP7 HO1 H . 0.000 DP7 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 DP7 C1 B2 single DP7 C1 C3 single DP7 C1 N1 single DP7 C1 H1 single DP7 B2 O1 single DP7 B2 O2 single DP7 C3 C4 single DP7 C3 H31 single DP7 C3 H32 single DP7 C4 C5 single DP7 C4 H41 single DP7 C4 H42 single DP7 C5 N2 single DP7 C5 H51 single DP7 C5 H52 single DP7 C6 N2 single DP7 C6 N3 single DP7 C6 N4 double DP7 C7 C8 single DP7 C7 C9 single DP7 C7 N5 single DP7 C7 H7 single DP7 C8 N1 single DP7 C8 O3 double DP7 C9 C10 single DP7 C9 H91 single DP7 C9 H92 single DP7 C10 C11 single DP7 C10 H101 single DP7 C10 H102 single DP7 C11 N5 single DP7 C11 H111 single DP7 C11 H112 single DP7 C12 C14 single DP7 C12 N5 single DP7 C12 O4 double DP7 C13 C14 single DP7 C13 C21 single DP7 C13 H131 single DP7 C13 H132 single DP7 C14 N6 single DP7 C14 H14 single DP7 C15 C16 single DP7 C15 N6 single DP7 C15 O5 double DP7 C16 H161 single DP7 C16 H162 single DP7 C16 H163 single DP7 C17 C18 double DP7 C17 C22 single DP7 C17 H17 single DP7 C18 C19 single DP7 C18 H18 single DP7 C19 C20 double DP7 C19 H19 single DP7 C20 C21 single DP7 C20 H20 single DP7 C21 C22 double DP7 C22 H22 single DP7 N1 HN1 single DP7 N2 HN2 single DP7 N3 HN31 single DP7 N3 HN32 single DP7 N4 HN4 single DP7 N6 HN6 single DP7 O1 HO1 single DP7 O2 HO2 single # data_comp_DPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPA C1 C . 0.000 DPA C2 C . 0.000 DPA C3 C . 0.000 DPA C4 C . 0.000 DPA C5 C . 0.000 DPA C6 C . 0.000 DPA C7 C . 0.000 DPA C8 C . 0.000 DPA C9 C . 0.000 DPA C10 C . 0.000 DPA C11 C . 0.000 DPA C12 C . 0.000 DPA C13 C . 0.000 DPA N7 N . 0.000 DPA O1 O . 0.000 DPA O4 O . 0.000 DPA O5 O . 0.000 DPA O8 O . 0.000 DPA O9 O . 0.000 DPA H1 H . 0.000 DPA H3 H . 0.000 DPA H6 H . 0.000 DPA H101 H . 0.000 DPA H102 H . 0.000 DPA H111 H . 0.000 DPA H112 H . 0.000 DPA H113 H . 0.000 DPA H121 H . 0.000 DPA H122 H . 0.000 DPA H123 H . 0.000 DPA H131 H . 0.000 DPA H132 H . 0.000 DPA H133 H . 0.000 DPA HN7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DPA C1 C2 single DPA C1 O1 double DPA C1 H1 single DPA C2 C3 double DPA C2 C7 single DPA C3 C4 single DPA C3 H3 single DPA C4 C5 double DPA C4 O4 single DPA C5 C6 single DPA C5 O5 single DPA C6 C7 double DPA C6 H6 single DPA C7 N7 single DPA C8 N7 single DPA C8 C9 single DPA C8 O8 double DPA C9 C10 double DPA C9 O9 single DPA C10 H101 single DPA C10 H102 single DPA C11 O4 single DPA C11 H111 single DPA C11 H112 single DPA C11 H113 single DPA C12 O5 single DPA C12 H121 single DPA C12 H122 single DPA C12 H123 single DPA C13 O9 single DPA C13 H131 single DPA C13 H132 single DPA C13 H133 single DPA N7 HN7 single # data_comp_DPC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPC C1 C . 0.000 DPC O1A O . 0.000 DPC O1B O . 0.000 DPC C2 C . 0.000 DPC C3 C . 0.000 DPC C4 C . 0.000 DPC C5 C . 0.000 DPC N5 N . 0.000 DPC C10 C . 0.000 DPC O10 O . 0.000 DPC C11 C . 0.000 DPC C6 C . 0.000 DPC O6 O . 0.000 DPC C7 C . 0.000 DPC O7 O . 0.000 DPC N8 N . 0.000 DPC C81 C . 0.000 DPC C82 C . 0.000 DPC CG C . 0.000 DPC CD1 C . 0.000 DPC CD2 C . 0.000 DPC CE1 C . 0.000 DPC CE2 C . 0.000 DPC CZ C . 0.000 DPC C9 C . 0.000 DPC C91 C . 0.000 DPC C92 C . 0.000 DPC NE N . 0.000 DPC HO1 H . 0.000 DPC H3 H . 0.000 DPC H4 H . 0.000 DPC H5 H . 0.000 DPC HN5 H . 0.000 DPC H111 H . 0.000 DPC H112 H . 0.000 DPC H113 H . 0.000 DPC H6 H . 0.000 DPC H811 H . 0.000 DPC H812 H . 0.000 DPC H821 H . 0.000 DPC H822 H . 0.000 DPC HD1 H . 0.000 DPC HD2 H . 0.000 DPC HE1 H . 0.000 DPC HE2 H . 0.000 DPC HZ H . 0.000 DPC H91 H . 0.000 DPC H92 H . 0.000 DPC H911 H . 0.000 DPC H912 H . 0.000 DPC H921 H . 0.000 DPC H922 H . 0.000 DPC H923 H . 0.000 DPC HNE1 H . 0.000 DPC HNE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DPC C1 O1A double DPC C1 O1B single DPC C1 C2 single DPC O1B HO1 single DPC C2 C3 double DPC C2 O6 single DPC C3 C4 single DPC C3 H3 single DPC C4 C5 single DPC C4 NE single DPC C4 H4 single DPC C5 N5 single DPC C5 C6 single DPC C5 H5 single DPC N5 C10 single DPC N5 HN5 single DPC C10 O10 double DPC C10 C11 single DPC C11 H111 single DPC C11 H112 single DPC C11 H113 single DPC C6 O6 single DPC C6 C7 single DPC C6 H6 single DPC C7 O7 double DPC C7 N8 single DPC N8 C81 single DPC N8 C9 single DPC C81 C82 single DPC C81 H811 single DPC C81 H812 single DPC C82 CG single DPC C82 H821 single DPC C82 H822 single DPC CG CD1 double DPC CG CD2 single DPC CD1 CE1 single DPC CD1 HD1 single DPC CD2 CE2 double DPC CD2 HD2 single DPC CE1 CZ double DPC CE1 HE1 single DPC CE2 CZ single DPC CE2 HE2 single DPC CZ HZ single DPC C9 C91 single DPC C9 H91 single DPC C9 H92 single DPC C91 C92 single DPC C91 H911 single DPC C91 H912 single DPC C92 H921 single DPC C92 H922 single DPC C92 H923 single DPC NE HNE1 single DPC NE HNE2 single # data_comp_DPE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPE C1 C . 0.000 DPE C2 C . 0.000 DPE C3 C . 0.000 DPE C4 C . 0.000 DPE C5 C . 0.000 DPE C6 C . 0.000 DPE C7 C . 0.000 DPE C8 C . 0.000 DPE C9 C . 0.000 DPE C10 C . 0.000 DPE C11 C . 0.000 DPE P P . 0.000 DPE O1P O . 0.000 DPE O2P O . 0.000 DPE CM C . 0.000 DPE H11 H . 0.000 DPE H12 H . 0.000 DPE H21 H . 0.000 DPE H22 H . 0.000 DPE H31 H . 0.000 DPE H32 H . 0.000 DPE H41 H . 0.000 DPE H42 H . 0.000 DPE H51 H . 0.000 DPE H52 H . 0.000 DPE H61 H . 0.000 DPE H62 H . 0.000 DPE H71 H . 0.000 DPE H72 H . 0.000 DPE H81 H . 0.000 DPE H82 H . 0.000 DPE H91 H . 0.000 DPE H92 H . 0.000 DPE H101 H . 0.000 DPE H102 H . 0.000 DPE H111 H . 0.000 DPE H112 H . 0.000 DPE H113 H . 0.000 DPE HM1 H . 0.000 DPE HM2 H . 0.000 DPE 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 DPE C1 P single DPE C1 C2 single DPE C1 H11 single DPE C1 H12 single DPE C2 C3 single DPE C2 H21 single DPE C2 H22 single DPE C3 C4 single DPE C3 H31 single DPE C3 H32 single DPE C4 C5 single DPE C4 H41 single DPE C4 H42 single DPE C5 C6 single DPE C5 H51 single DPE C5 H52 single DPE C6 C7 single DPE C6 H61 single DPE C6 H62 single DPE C7 C8 single DPE C7 H71 single DPE C7 H72 single DPE C8 C9 single DPE C8 H81 single DPE C8 H82 single DPE C9 C10 single DPE C9 H91 single DPE C9 H92 single DPE C10 C11 single DPE C10 H101 single DPE C10 H102 single DPE C11 H111 single DPE C11 H112 single DPE C11 H113 single DPE P O1P double DPE P O2P single DPE O2P CM single DPE CM HM1 single DPE CM HM2 single DPE CM HM3 single # data_comp_DPG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPG C1 C . 0.000 DPG C2 C . 0.000 DPG C3 C . 0.000 DPG C4 C . 0.000 DPG C5 C . 0.000 DPG C6 C . 0.000 DPG C11 C . 0.000 DPG C12 C . 0.000 DPG C13 C . 0.000 DPG C14 C . 0.000 DPG C15 C . 0.000 DPG C16 C . 0.000 DPG C17 C . 0.000 DPG C18 C . 0.000 DPG C19 C . 0.000 DPG C20 C . 0.000 DPG C21 C . 0.000 DPG C22 C . 0.000 DPG C23 C . 0.000 DPG C24 C . 0.000 DPG C25 C . 0.000 DPG C26 C . 0.000 DPG C27 C . 0.000 DPG C28 C . 0.000 DPG C29 C . 0.000 DPG C30 C . 0.000 DPG C41 C . 0.000 DPG C42 C . 0.000 DPG C43 C . 0.000 DPG C44 C . 0.000 DPG C45 C . 0.000 DPG C46 C . 0.000 DPG C47 C . 0.000 DPG C48 C . 0.000 DPG C49 C . 0.000 DPG C50 C . 0.000 DPG C51 C . 0.000 DPG C52 C . 0.000 DPG C53 C . 0.000 DPG C54 C . 0.000 DPG C55 C . 0.000 DPG C56 C . 0.000 DPG C57 C . 0.000 DPG C58 C . 0.000 DPG C59 C . 0.000 DPG C60 C . 0.000 DPG O1 O . 0.000 DPG O2 O . 0.000 DPG O3 O . 0.000 DPG O4 O . 0.000 DPG O5 O . 0.000 DPG O6 O . 0.000 DPG O7 O . 0.000 DPG O8 O . 0.000 DPG O9 O . 0.000 DPG O10 O . 0.000 DPG O11 O . 0.000 DPG P1 P . 0.000 DPG P2 P . 0.000 DPG H11 H . 0.000 DPG H12 H . 0.000 DPG H2 H . 0.000 DPG H31 H . 0.000 DPG H32 H . 0.000 DPG H41 H . 0.000 DPG H42 H . 0.000 DPG H5 H . 0.000 DPG H61 H . 0.000 DPG H62 H . 0.000 DPG H111 H . 0.000 DPG H112 H . 0.000 DPG H121 H . 0.000 DPG H122 H . 0.000 DPG H13 H . 0.000 DPG H141 H . 0.000 DPG H142 H . 0.000 DPG H143 H . 0.000 DPG H151 H . 0.000 DPG H152 H . 0.000 DPG H161 H . 0.000 DPG H162 H . 0.000 DPG H171 H . 0.000 DPG H172 H . 0.000 DPG H18 H . 0.000 DPG H191 H . 0.000 DPG H192 H . 0.000 DPG H193 H . 0.000 DPG H201 H . 0.000 DPG H202 H . 0.000 DPG H211 H . 0.000 DPG H212 H . 0.000 DPG H221 H . 0.000 DPG H222 H . 0.000 DPG H23 H . 0.000 DPG H241 H . 0.000 DPG H242 H . 0.000 DPG H243 H . 0.000 DPG H251 H . 0.000 DPG H252 H . 0.000 DPG H261 H . 0.000 DPG H262 H . 0.000 DPG H271 H . 0.000 DPG H272 H . 0.000 DPG H28 H . 0.000 DPG H291 H . 0.000 DPG H292 H . 0.000 DPG H293 H . 0.000 DPG H301 H . 0.000 DPG H302 H . 0.000 DPG H303 H . 0.000 DPG H411 H . 0.000 DPG H412 H . 0.000 DPG H421 H . 0.000 DPG H422 H . 0.000 DPG H43 H . 0.000 DPG H441 H . 0.000 DPG H442 H . 0.000 DPG H443 H . 0.000 DPG H451 H . 0.000 DPG H452 H . 0.000 DPG H461 H . 0.000 DPG H462 H . 0.000 DPG H471 H . 0.000 DPG H472 H . 0.000 DPG H48 H . 0.000 DPG H491 H . 0.000 DPG H492 H . 0.000 DPG H493 H . 0.000 DPG H501 H . 0.000 DPG H502 H . 0.000 DPG H511 H . 0.000 DPG H512 H . 0.000 DPG H521 H . 0.000 DPG H522 H . 0.000 DPG H53 H . 0.000 DPG H541 H . 0.000 DPG H542 H . 0.000 DPG H543 H . 0.000 DPG H551 H . 0.000 DPG H552 H . 0.000 DPG H561 H . 0.000 DPG H562 H . 0.000 DPG H571 H . 0.000 DPG H572 H . 0.000 DPG H58 H . 0.000 DPG H591 H . 0.000 DPG H592 H . 0.000 DPG H593 H . 0.000 DPG H601 H . 0.000 DPG H602 H . 0.000 DPG H603 H . 0.000 DPG HO5 H . 0.000 DPG HO7 H . 0.000 DPG HO0 H . 0.000 DPG 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 DPG C1 C2 single DPG C1 O1 single DPG C1 H11 single DPG C1 H12 single DPG C2 C3 single DPG C2 O2 single DPG C2 H2 single DPG C3 O3 single DPG C3 H31 single DPG C3 H32 single DPG C4 C5 single DPG C4 O6 single DPG C4 H41 single DPG C4 H42 single DPG C5 C6 single DPG C5 O7 single DPG C5 H5 single DPG C6 O8 single DPG C6 H61 single DPG C6 H62 single DPG C11 C12 single DPG C11 O1 single DPG C11 H111 single DPG C11 H112 single DPG C12 C13 single DPG C12 H121 single DPG C12 H122 single DPG C13 C14 single DPG C13 C15 single DPG C13 H13 single DPG C14 H141 single DPG C14 H142 single DPG C14 H143 single DPG C15 C16 single DPG C15 H151 single DPG C15 H152 single DPG C16 C17 single DPG C16 H161 single DPG C16 H162 single DPG C17 C18 single DPG C17 H171 single DPG C17 H172 single DPG C18 C19 single DPG C18 C20 single DPG C18 H18 single DPG C19 H191 single DPG C19 H192 single DPG C19 H193 single DPG C20 C21 single DPG C20 H201 single DPG C20 H202 single DPG C21 C22 single DPG C21 H211 single DPG C21 H212 single DPG C22 C23 single DPG C22 H221 single DPG C22 H222 single DPG C23 C24 single DPG C23 C25 single DPG C23 H23 single DPG C24 H241 single DPG C24 H242 single DPG C24 H243 single DPG C25 C26 single DPG C25 H251 single DPG C25 H252 single DPG C26 C27 single DPG C26 H261 single DPG C26 H262 single DPG C27 C28 single DPG C27 H271 single DPG C27 H272 single DPG C28 C29 single DPG C28 C30 single DPG C28 H28 single DPG C29 H291 single DPG C29 H292 single DPG C29 H293 single DPG C30 H301 single DPG C30 H302 single DPG C30 H303 single DPG C41 C42 single DPG C41 O2 single DPG C41 H411 single DPG C41 H412 single DPG C42 C43 single DPG C42 H421 single DPG C42 H422 single DPG C43 C44 single DPG C43 C45 single DPG C43 H43 single DPG C44 H441 single DPG C44 H442 single DPG C44 H443 single DPG C45 C46 single DPG C45 H451 single DPG C45 H452 single DPG C46 C47 single DPG C46 H461 single DPG C46 H462 single DPG C47 C48 single DPG C47 H471 single DPG C47 H472 single DPG C48 C49 single DPG C48 C50 single DPG C48 H48 single DPG C49 H491 single DPG C49 H492 single DPG C49 H493 single DPG C50 C51 single DPG C50 H501 single DPG C50 H502 single DPG C51 C52 single DPG C51 H511 single DPG C51 H512 single DPG C52 C53 single DPG C52 H521 single DPG C52 H522 single DPG C53 C54 single DPG C53 C55 single DPG C53 H53 single DPG C54 H541 single DPG C54 H542 single DPG C54 H543 single DPG C55 C56 single DPG C55 H551 single DPG C55 H552 single DPG C56 C57 single DPG C56 H561 single DPG C56 H562 single DPG C57 C58 single DPG C57 H571 single DPG C57 H572 single DPG C58 C59 single DPG C58 C60 single DPG C58 H58 single DPG C59 H591 single DPG C59 H592 single DPG C59 H593 single DPG C60 H601 single DPG C60 H602 single DPG C60 H603 single DPG O3 P1 single DPG O4 P1 double DPG O5 P1 single DPG O5 HO5 single DPG O6 P1 single DPG O7 HO7 single DPG O8 P2 single DPG O9 P2 double DPG O10 P2 single DPG O10 HO0 single DPG O11 P2 single DPG O11 HO1 single # data_comp_DPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPH CM C . 0.000 DPH CA C . 0.000 DPH CB C . 0.000 DPH CG C . 0.000 DPH CD1 C . 0.000 DPH CD2 C . 0.000 DPH CE1 C . 0.000 DPH CE2 C . 0.000 DPH CZ C . 0.000 DPH C C . 0.000 DPH O O . 0.000 DPH OXT O . 0.000 DPH HM1 H . 0.000 DPH HM2 H . 0.000 DPH HM3 H . 0.000 DPH HA H . 0.000 DPH HB1 H . 0.000 DPH HB2 H . 0.000 DPH HD1 H . 0.000 DPH HD2 H . 0.000 DPH HE1 H . 0.000 DPH HE2 H . 0.000 DPH HZ H . 0.000 DPH 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 DPH CM CA single DPH CM HM1 single DPH CM HM2 single DPH CM HM3 single DPH CA CB single DPH CA C single DPH CA HA single DPH CB CG single DPH CB HB1 single DPH CB HB2 single DPH CG CD1 double DPH CG CD2 single DPH CD1 CE1 single DPH CD1 HD1 single DPH CD2 CE2 double DPH CD2 HD2 single DPH CE1 CZ double DPH CE1 HE1 single DPH CE2 CZ single DPH CE2 HE2 single DPH CZ HZ single DPH C O double DPH C OXT single DPH OXT HXT single # data_comp_DPM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPM C1A C . 0.000 DPM C2A C . 0.000 DPM C3A C . 0.000 DPM C4A C . 0.000 DPM C5A C . 0.000 DPM C6A C . 0.000 DPM C7A C . 0.000 DPM C8A C . 0.000 DPM C9A C . 0.000 DPM CHA C . 0.000 DPM NA N . 0.000 DPM O1A O . 0.000 DPM O2A O . 0.000 DPM O3A O . 0.000 DPM O4A O . 0.000 DPM C1B C . 0.000 DPM C2B C . 0.000 DPM C3B C . 0.000 DPM C4B C . 0.000 DPM C5B C . 0.000 DPM C6B C . 0.000 DPM C7B C . 0.000 DPM C8B C . 0.000 DPM C9B C . 0.000 DPM CHB C . 0.000 DPM NB N . 0.000 DPM O1B O . 0.000 DPM O2B O . 0.000 DPM O3B O . 0.000 DPM O4B O . 0.000 DPM H4A H . 0.000 DPM H5A1 H . 0.000 DPM H5A2 H . 0.000 DPM H7A1 H . 0.000 DPM H7A2 H . 0.000 DPM H8A1 H . 0.000 DPM H8A2 H . 0.000 DPM HCA1 H . 0.000 DPM HCA2 H . 0.000 DPM HCA3 H . 0.000 DPM HOA2 H . 0.000 DPM HOA4 H . 0.000 DPM H4B1 H . 0.000 DPM H4B2 H . 0.000 DPM H5B1 H . 0.000 DPM H5B2 H . 0.000 DPM H7B1 H . 0.000 DPM H7B2 H . 0.000 DPM H8B1 H . 0.000 DPM H8B2 H . 0.000 DPM HCB1 H . 0.000 DPM HCB2 H . 0.000 DPM HOB2 H . 0.000 DPM HOB4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DPM C1A C2A single DPM C1A NA double DPM C1A CHA single DPM C2A C3A double DPM C2A C5A single DPM C3A C4A single DPM C3A C7A single DPM C4A NA single DPM C4A CHB single DPM C4A H4A single DPM C5A C6A single DPM C5A H5A1 single DPM C5A H5A2 single DPM C6A O1A double DPM C6A O2A single DPM C7A C8A single DPM C7A H7A1 single DPM C7A H7A2 single DPM C8A C9A single DPM C8A H8A1 single DPM C8A H8A2 single DPM C9A O3A double DPM C9A O4A single DPM CHA HCA1 single DPM CHA HCA2 single DPM CHA HCA3 single DPM O2A HOA2 single DPM O4A HOA4 single DPM C1B C2B single DPM C1B NB double DPM C1B CHB single DPM C2B C3B double DPM C2B C5B single DPM C3B C4B single DPM C3B C7B single DPM C4B NB single DPM C4B H4B1 single DPM C4B H4B2 single DPM C5B C6B single DPM C5B H5B1 single DPM C5B H5B2 single DPM C6B O1B double DPM C6B O2B single DPM C7B C8B single DPM C7B H7B1 single DPM C7B H7B2 single DPM C8B C9B single DPM C8B H8B1 single DPM C8B H8B2 single DPM C9B O3B double DPM C9B O4B single DPM CHB HCB1 single DPM CHB HCB2 single DPM O2B HOB2 single DPM O4B HOB4 single # data_comp_DPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPP N N . 0.000 DPP CA C . 0.000 DPP C C . 0.000 DPP O O . 0.000 DPP CB C . 0.000 DPP NG N . 0.000 DPP OXT O . 0.000 DPP HN1 H . 0.000 DPP HN2 H . 0.000 DPP HA H . 0.000 DPP HB1 H . 0.000 DPP HB2 H . 0.000 DPP HG1 H . 0.000 DPP HG2 H . 0.000 DPP 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 DPP N CA single DPP N HN1 single DPP N HN2 single DPP CA C single DPP CA CB single DPP CA HA single DPP C O double DPP C OXT single DPP CB NG single DPP CB HB1 single DPP CB HB2 single DPP NG HG1 single DPP NG HG2 single DPP OXT HXT single # data_comp_DPS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPS N1 N . 0.000 DPS C2 C . 0.000 DPS C3 C . 0.000 DPS C4 C . 0.000 DPS C5 C . 0.000 DPS N7 N . 0.000 DPS C8 C . 0.000 DPS C10 C . 0.000 DPS C11 C . 0.000 DPS C12 C . 0.000 DPS O1 O . 0.000 DPS O2 O . 0.000 DPS C1 C . 0.000 DPS C6 C . 0.000 DPS S S . 0.000 DPS C7 C . 0.000 DPS C13 C . 0.000 DPS C15 C . 0.000 DPS C18 C . 0.000 DPS C14 C . 0.000 DPS C16 C . 0.000 DPS C17 C . 0.000 DPS C19 C . 0.000 DPS N N . 0.000 DPS C20 C . 0.000 DPS C9 C . 0.000 DPS O3 O . 0.000 DPS O4 O . 0.000 DPS C21 C . 0.000 DPS C22 C . 0.000 DPS C23 C . 0.000 DPS C24 C . 0.000 DPS C25 C . 0.000 DPS C26 C . 0.000 DPS C27 C . 0.000 DPS C28 C . 0.000 DPS H10 H . 0.000 DPS H19 H . 0.000 DPS H12 H . 0.000 DPS H14 H . 0.000 DPS H17 H . 0.000 DPS H11 H . 0.000 DPS H131 H . 0.000 DPS H132 H . 0.000 DPS H71 H . 0.000 DPS H72 H . 0.000 DPS H181 H . 0.000 DPS H182 H . 0.000 DPS H151 H . 0.000 DPS H152 H . 0.000 DPS H6 H . 0.000 DPS H5 H . 0.000 DPS H2 H . 0.000 DPS H3 H . 0.000 DPS HN H . 0.000 DPS HO4 H . 0.000 DPS H8 H . 0.000 DPS H201 H . 0.000 DPS H202 H . 0.000 DPS H27 H . 0.000 DPS H25 H . 0.000 DPS HN7 H . 0.000 DPS H26 H . 0.000 DPS H22 H . 0.000 DPS H21 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DPS N1 C1 single DPS N1 C15 single DPS N1 C18 single DPS C2 C3 double DPS C2 C1 single DPS C2 H2 single DPS C3 C4 single DPS C3 H3 single DPS C4 C5 double DPS C4 S single DPS C5 C6 single DPS C5 H5 single DPS N7 C23 single DPS N7 C27 single DPS N7 HN7 single DPS C8 N single DPS C8 C20 single DPS C8 C9 single DPS C8 H8 single DPS C10 C12 double DPS C10 C19 single DPS C10 H10 single DPS C11 C7 single DPS C11 C13 single DPS C11 C16 single DPS C11 H11 single DPS C12 C14 single DPS C12 H12 single DPS O1 S double DPS O2 S double DPS C1 C6 double DPS C6 H6 single DPS S N single DPS C7 C18 single DPS C7 H71 single DPS C7 H72 single DPS C13 C15 single DPS C13 H131 single DPS C13 H132 single DPS C15 H151 single DPS C15 H152 single DPS C18 H181 single DPS C18 H182 single DPS C14 C16 double DPS C14 H14 single DPS C16 C17 single DPS C17 C19 double DPS C17 H17 single DPS C19 H19 single DPS N HN single DPS C20 C28 single DPS C20 H201 single DPS C20 H202 single DPS C9 O3 double DPS C9 O4 single DPS O4 HO4 single DPS C21 C22 double DPS C21 C26 single DPS C21 H21 single DPS C22 C23 single DPS C22 H22 single DPS C23 C24 double DPS C24 C25 single DPS C24 C28 single DPS C25 C26 double DPS C25 H25 single DPS C26 H26 single DPS C27 C28 double DPS C27 H27 single # data_comp_DPX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DPX C4 C . 0.000 DPX C5 C . 0.000 DPX O21 O . 0.000 DPX O22 O . 0.000 DPX O26 O . 0.000 DPX O25 O . 0.000 DPX O24 O . 0.000 DPX P23 P . 0.000 DPX P19 P . 0.000 DPX O20 O . 0.000 DPX O18 O . 0.000 DPX C17 C . 0.000 DPX C16 C . 0.000 DPX C15 C . 0.000 DPX N3 N . 0.000 DPX O27 O . 0.000 DPX S1 S . 0.000 DPX C6 C . 0.000 DPX C7 C . 0.000 DPX C8 C . 0.000 DPX N9 N . 0.000 DPX C10 C . 0.000 DPX N11 N . 0.000 DPX C12 C . 0.000 DPX N13 N . 0.000 DPX C14 C . 0.000 DPX HOL H . 0.000 DPX HOQ H . 0.000 DPX HOO H . 0.000 DPX H171 H . 0.000 DPX H172 H . 0.000 DPX H16 H . 0.000 DPX H151 H . 0.000 DPX H152 H . 0.000 DPX H153 H . 0.000 DPX HN3 H . 0.000 DPX HOR H . 0.000 DPX HS1 H . 0.000 DPX H61 H . 0.000 DPX H62 H . 0.000 DPX H12 H . 0.000 DPX HND1 H . 0.000 DPX HND2 H . 0.000 DPX H141 H . 0.000 DPX H142 H . 0.000 DPX H143 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DPX C4 C5 double DPX C4 C15 single DPX C4 N3 single DPX C5 C16 single DPX C5 S1 single DPX O21 P19 single DPX O21 HOL single DPX O22 P23 single DPX O22 P19 single DPX O26 P23 single DPX O26 HOQ single DPX O25 P23 double DPX O24 P23 single DPX O24 HOO single DPX P19 O20 double DPX P19 O18 single DPX O18 C17 single DPX C17 C16 single DPX C17 H171 single DPX C17 H172 single DPX C16 O27 single DPX C16 H16 single DPX C15 H151 single DPX C15 H152 single DPX C15 H153 single DPX N3 C6 single DPX N3 HN3 single DPX O27 HOR single DPX S1 HS1 single DPX C6 C7 single DPX C6 H61 single DPX C6 H62 single DPX C7 C8 single DPX C7 C12 double DPX C8 N9 double DPX C8 N13 single DPX N9 C10 single DPX C10 N11 double DPX C10 C14 single DPX N11 C12 single DPX C12 H12 single DPX N13 HND1 single DPX N13 HND2 single DPX C14 H141 single DPX C14 H142 single DPX C14 H143 single # data_comp_DQN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DQN C1 C . 0.000 DQN O1 O . 0.000 DQN C2 C . 0.000 DQN C2M C . 0.000 DQN C3 C . 0.000 DQN C3M C . 0.000 DQN C4 C . 0.000 DQN O4 O . 0.000 DQN C5 C . 0.000 DQN C5M C . 0.000 DQN C6 C . 0.000 DQN C6M C . 0.000 DQN H2M1 H . 0.000 DQN H2M2 H . 0.000 DQN H2M3 H . 0.000 DQN H3M1 H . 0.000 DQN H3M2 H . 0.000 DQN H3M3 H . 0.000 DQN H5M1 H . 0.000 DQN H5M2 H . 0.000 DQN H5M3 H . 0.000 DQN H6M1 H . 0.000 DQN H6M2 H . 0.000 DQN H6M3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DQN C1 C2 single DQN C1 C6 single DQN C1 O1 double DQN C2 C3 double DQN C2 C2M single DQN C2M H2M1 single DQN C2M H2M2 single DQN C2M H2M3 single DQN C3 C4 single DQN C3 C3M single DQN C3M H3M1 single DQN C3M H3M2 single DQN C3M H3M3 single DQN C4 C5 single DQN C4 O4 double DQN C5 C6 double DQN C5 C5M single DQN C5M H5M1 single DQN C5M H5M2 single DQN C5M H5M3 single DQN C6 C6M single DQN C6M H6M1 single DQN C6M H6M2 single DQN C6M H6M3 single # data_comp_DRI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DRI O1 O . 0.000 DRI C1 C . 0.000 DRI C5 C . 0.000 DRI C2 C . 0.000 DRI C3 C . 0.000 DRI O3 O . 0.000 DRI C4 C . 0.000 DRI O4 O . 0.000 DRI CME C . 0.000 DRI O5 O . 0.000 DRI C6 C . 0.000 DRI HO1 H . 0.000 DRI H1 H . 0.000 DRI H21 H . 0.000 DRI H22 H . 0.000 DRI HO3 H . 0.000 DRI H3 H . 0.000 DRI H4 H . 0.000 DRI H41 H . 0.000 DRI H42 H . 0.000 DRI H43 H . 0.000 DRI H5 H . 0.000 DRI H61 H . 0.000 DRI H62 H . 0.000 DRI H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DRI O1 C1 single DRI O1 HO1 single DRI C1 C2 single DRI C1 O5 single DRI C1 H1 single DRI C5 C4 single DRI C5 O5 single DRI C5 C6 single DRI C5 H5 single DRI C2 C3 single DRI C2 H21 single DRI C2 H22 single DRI C3 O3 single DRI C3 C4 single DRI C3 H3 single DRI O3 HO3 single DRI C4 O4 single DRI C4 H4 single DRI O4 CME single DRI CME H41 single DRI CME H42 single DRI CME H43 single DRI C6 H61 single DRI C6 H62 single DRI C6 H63 single # data_comp_DSA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSA C20 C . 0.000 DSA C21 C . 0.000 DSA C22 C . 0.000 DSA C23 C . 0.000 DSA C24 C . 0.000 DSA C25 C . 0.000 DSA C18 C . 0.000 DSA C19 C . 0.000 DSA C16 C . 0.000 DSA C6 C . 0.000 DSA C7 C . 0.000 DSA C8 C . 0.000 DSA C11 C . 0.000 DSA C10 C . 0.000 DSA C13 C . 0.000 DSA C9 C . 0.000 DSA C26 C . 0.000 DSA C27 C . 0.000 DSA C5 C . 0.000 DSA C4 C . 0.000 DSA C3 C . 0.000 DSA C2 C . 0.000 DSA C14 C . 0.000 DSA C28 C . 0.000 DSA C15 C . 0.000 DSA N17 N . 0.000 DSA N12 N . 0.000 DSA N1 N . 0.000 DSA O24 O . 0.000 DSA O16 O . 0.000 DSA O6 O . 0.000 DSA O22 O . 0.000 DSA O23 O . 0.000 DSA O15 O . 0.000 DSA O14 O . 0.000 DSA H25 H . 0.000 DSA H19 H . 0.000 DSA H17 H . 0.000 DSA H7 H . 0.000 DSA H6 H . 0.000 DSA H111 H . 0.000 DSA H112 H . 0.000 DSA H10 H . 0.000 DSA H131 H . 0.000 DSA H132 H . 0.000 DSA H133 H . 0.000 DSA H261 H . 0.000 DSA H262 H . 0.000 DSA H263 H . 0.000 DSA H271 H . 0.000 DSA H272 H . 0.000 DSA H273 H . 0.000 DSA H3 H . 0.000 DSA H1 H . 0.000 DSA H281 H . 0.000 DSA H282 H . 0.000 DSA H283 H . 0.000 DSA H151 H . 0.000 DSA H152 H . 0.000 DSA 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 DSA C20 C19 single DSA C20 C21 double DSA C20 C25 single DSA C21 C22 single DSA C21 N17 single DSA C22 C23 double DSA C22 O22 single DSA C23 C24 single DSA C23 O23 single DSA C24 C25 double DSA C24 O24 single DSA C25 H25 single DSA C18 C16 single DSA C18 C19 double DSA C18 N17 single DSA C19 H19 single DSA C16 N12 single DSA C16 O16 double DSA C6 C5 double DSA C6 C7 single DSA C6 O6 single DSA C7 C8 double DSA C7 H7 single DSA C8 C9 single DSA C8 N12 single DSA C11 C10 single DSA C11 N12 single DSA C11 H111 single DSA C11 H112 single DSA C10 C13 single DSA C10 C9 single DSA C10 H10 single DSA C13 H131 single DSA C13 H132 single DSA C13 H133 single DSA C9 C4 double DSA C26 O22 single DSA C26 H261 single DSA C26 H262 single DSA C26 H263 single DSA C27 O23 single DSA C27 H271 single DSA C27 H272 single DSA C27 H273 single DSA C5 C4 single DSA C5 N1 single DSA C4 C3 single DSA C3 C2 double DSA C3 H3 single DSA C2 N1 single DSA C2 C14 single DSA C14 O14 double DSA C14 O15 single DSA C28 O24 single DSA C28 H281 single DSA C28 H282 single DSA C28 H283 single DSA C15 O15 single DSA C15 H151 single DSA C15 H152 single DSA C15 H153 single DSA N17 H17 single DSA N1 H1 single DSA O6 H6 single # data_comp_DSC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSC S S . 0.000 DSC O1S O . 0.000 DSC O2S O . 0.000 DSC O3S O . -1.000 DSC C1 C . 0.000 DSC C2 C . 0.000 DSC C3 C . 0.000 DSC C4 C . 0.000 DSC C5 C . 0.000 DSC C6 C . 0.000 DSC C7 C . 0.000 DSC C8 C . 0.000 DSC C9 C . 0.000 DSC C10 C . 0.000 DSC C11 C . 0.000 DSC C12 C . 0.000 DSC H11 H . 0.000 DSC H12 H . 0.000 DSC H21 H . 0.000 DSC H22 H . 0.000 DSC H31 H . 0.000 DSC H32 H . 0.000 DSC H41 H . 0.000 DSC H42 H . 0.000 DSC H51 H . 0.000 DSC H52 H . 0.000 DSC H61 H . 0.000 DSC H62 H . 0.000 DSC H71 H . 0.000 DSC H72 H . 0.000 DSC H81 H . 0.000 DSC H82 H . 0.000 DSC H91 H . 0.000 DSC H92 H . 0.000 DSC H101 H . 0.000 DSC H102 H . 0.000 DSC H111 H . 0.000 DSC H112 H . 0.000 DSC H121 H . 0.000 DSC H122 H . 0.000 DSC 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 DSC S O1S double DSC S O2S double DSC S O3S single DSC S C1 single DSC C1 C2 single DSC C1 H11 single DSC C1 H12 single DSC C2 C3 single DSC C2 H21 single DSC C2 H22 single DSC C3 C4 single DSC C3 H31 single DSC C3 H32 single DSC C4 C5 single DSC C4 H41 single DSC C4 H42 single DSC C5 C6 single DSC C5 H51 single DSC C5 H52 single DSC C6 C7 single DSC C6 H61 single DSC C6 H62 single DSC C7 C8 single DSC C7 H71 single DSC C7 H72 single DSC C8 C9 single DSC C8 H81 single DSC C8 H82 single DSC C9 C10 single DSC C9 H91 single DSC C9 H92 single DSC C10 C11 single DSC C10 H101 single DSC C10 H102 single DSC C11 C12 single DSC C11 H111 single DSC C11 H112 single DSC C12 H121 single DSC C12 H122 single DSC C12 H123 single # data_comp_DSD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSD C1 C . 0.000 DSD O1 O . 0.000 DSD O2 O . 0.000 DSD C2 C . 0.000 DSD C3 C . 0.000 DSD C4 C . 0.000 DSD C5 C . 0.000 DSD C6 C . 0.000 DSD C7 C . 0.000 DSD C8 C . 0.000 DSD C9 C . 0.000 DSD N7 N . 0.000 DSD C C . 0.000 DSD O O . 0.000 DSD OXT O . 0.000 DSD N8 N . 0.000 DSD HO2 H . 0.000 DSD H21 H . 0.000 DSD H22 H . 0.000 DSD H31 H . 0.000 DSD H32 H . 0.000 DSD H41 H . 0.000 DSD H42 H . 0.000 DSD H51 H . 0.000 DSD H52 H . 0.000 DSD H61 H . 0.000 DSD H62 H . 0.000 DSD H7 H . 0.000 DSD H8 H . 0.000 DSD H91 H . 0.000 DSD H92 H . 0.000 DSD H93 H . 0.000 DSD HN7 H . 0.000 DSD HXT H . 0.000 DSD HN81 H . 0.000 DSD HN82 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DSD C1 C2 single DSD C1 O1 double DSD C1 O2 single DSD O2 HO2 single DSD C2 C3 single DSD C2 H21 single DSD C2 H22 single DSD C3 C4 single DSD C3 H31 single DSD C3 H32 single DSD C4 C5 single DSD C4 H41 single DSD C4 H42 single DSD C5 C6 single DSD C5 H51 single DSD C5 H52 single DSD C6 C7 single DSD C6 H61 single DSD C6 H62 single DSD C7 C8 single DSD C7 N7 single DSD C7 H7 single DSD C8 C9 single DSD C8 N8 single DSD C8 H8 single DSD C9 H91 single DSD C9 H92 single DSD C9 H93 single DSD N7 C single DSD N7 HN7 single DSD C O double DSD C OXT single DSD OXT HXT single DSD N8 HN81 single DSD N8 HN82 single # data_comp_DSE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSE N N . 0.000 DSE CA C . 0.000 DSE C C . 0.000 DSE O O . 0.000 DSE OXT O . 0.000 DSE CB C . 0.000 DSE CN C . 0.000 DSE OG O . 0.000 DSE HN H . 0.000 DSE HA H . 0.000 DSE HXT H . 0.000 DSE HB1 H . 0.000 DSE HB2 H . 0.000 DSE HN1 H . 0.000 DSE HN2 H . 0.000 DSE HN3 H . 0.000 DSE HOG H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DSE N CA single DSE N CN single DSE N HN single DSE CA C single DSE CA CB single DSE CA HA single DSE C O double DSE C OXT single DSE OXT HXT single DSE CB OG single DSE CB HB1 single DSE CB HB2 single DSE CN HN1 single DSE CN HN2 single DSE CN HN3 single DSE OG HOG single # data_comp_DSI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSI C20 C . 0.000 DSI C21 C . 0.000 DSI C22 C . 0.000 DSI C23 C . 0.000 DSI C25 C . 0.000 DSI C24 C . 0.000 DSI C18 C . 0.000 DSI C19 C . 0.000 DSI N17 N . 0.000 DSI C16 C . 0.000 DSI O16 O . 0.000 DSI C6 C . 0.000 DSI C7 C . 0.000 DSI O6 O . 0.000 DSI C8 C . 0.000 DSI N12 N . 0.000 DSI C11 C . 0.000 DSI C10 C . 0.000 DSI C13 C . 0.000 DSI C9 C . 0.000 DSI C5 C . 0.000 DSI C4 C . 0.000 DSI C3 C . 0.000 DSI C2 C . 0.000 DSI N1 N . 0.000 DSI C14 C . 0.000 DSI O15 O . 0.000 DSI O14 O . 0.000 DSI C15 C . 0.000 DSI H22 H . 0.000 DSI H23 H . 0.000 DSI H24 H . 0.000 DSI H25 H . 0.000 DSI H19 H . 0.000 DSI H17 H . 0.000 DSI H7 H . 0.000 DSI H6 H . 0.000 DSI H111 H . 0.000 DSI H112 H . 0.000 DSI H10 H . 0.000 DSI H131 H . 0.000 DSI H132 H . 0.000 DSI H133 H . 0.000 DSI H3 H . 0.000 DSI H1 H . 0.000 DSI H151 H . 0.000 DSI H152 H . 0.000 DSI 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 DSI C20 C21 double DSI C20 C25 single DSI C20 C19 single DSI C21 C22 single DSI C21 N17 single DSI C22 C23 double DSI C22 H22 single DSI C23 C24 single DSI C23 H23 single DSI C25 C24 double DSI C25 H25 single DSI C24 H24 single DSI C18 C19 double DSI C18 N17 single DSI C18 C16 single DSI C19 H19 single DSI N17 H17 single DSI C16 O16 double DSI C16 N12 single DSI C6 C7 double DSI C6 O6 single DSI C6 C5 single DSI C7 C8 single DSI C7 H7 single DSI O6 H6 single DSI C8 N12 single DSI C8 C9 double DSI N12 C11 single DSI C11 C10 single DSI C11 H111 single DSI C11 H112 single DSI C10 C13 single DSI C10 C9 single DSI C10 H10 single DSI C13 H131 single DSI C13 H132 single DSI C13 H133 single DSI C9 C4 single DSI C5 C4 double DSI C5 N1 single DSI C4 C3 single DSI C3 C2 double DSI C3 H3 single DSI C2 N1 single DSI C2 C14 single DSI N1 H1 single DSI C14 O15 single DSI C14 O14 double DSI O15 C15 single DSI C15 H151 single DSI C15 H152 single DSI C15 H153 single # data_comp_DSN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSN N N . 0.000 DSN CA C . 0.000 DSN C C . 0.000 DSN O O . 0.000 DSN OXT O . 0.000 DSN CB C . 0.000 DSN OG O . 0.000 DSN H H . 0.000 DSN HN2 H . 0.000 DSN HA H . 0.000 DSN HXT H . 0.000 DSN HB1 H . 0.000 DSN HB2 H . 0.000 DSN HOG H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DSN N CA single DSN N H single DSN N HN2 single DSN CA C single DSN CA CB single DSN CA HA single DSN C O double DSN C OXT single DSN OXT HXT single DSN CB OG single DSN CB HB1 single DSN CB HB2 single DSN OG HOG single # data_comp_DSP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSP N N . 0.000 DSP CA C . 0.000 DSP C C . 0.000 DSP O O . 0.000 DSP CB C . 0.000 DSP CG C . 0.000 DSP OD1 O . 0.000 DSP OD2 O . 0.000 DSP OXT O . 0.000 DSP H H . 0.000 DSP HN2 H . 0.000 DSP HA H . 0.000 DSP HB1 H . 0.000 DSP HB2 H . 0.000 DSP HOD H . 0.000 DSP 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 DSP N CA single DSP N H single DSP N HN2 single DSP CA CB single DSP CA C single DSP CA HA single DSP C O double DSP C OXT single DSP CB CG single DSP CB HB1 single DSP CB HB2 single DSP CG OD1 double DSP CG OD2 single DSP OD2 HOD single DSP OXT HXT single # data_comp_DSR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSR C1 C . 0.000 DSR C2 C . 0.000 DSR C3 C . 0.000 DSR C4 C . 0.000 DSR C5 C . 0.000 DSR C6 C . 0.000 DSR O1 O . 0.000 DSR O3 O . 0.000 DSR O5 O . 0.000 DSR S4 S . 0.000 DSR H1 H . 0.000 DSR H21 H . 0.000 DSR H22 H . 0.000 DSR H3 H . 0.000 DSR H4 H . 0.000 DSR H5 H . 0.000 DSR H61 H . 0.000 DSR H62 H . 0.000 DSR H63 H . 0.000 DSR HO1 H . 0.000 DSR HO3 H . 0.000 DSR H4S H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DSR C1 C2 single DSR C1 O1 single DSR C1 O5 single DSR C1 H1 single DSR C2 C3 single DSR C2 H21 single DSR C2 H22 single DSR C3 C4 single DSR C3 O3 single DSR C3 H3 single DSR C4 C5 single DSR C4 S4 single DSR C4 H4 single DSR C5 C6 single DSR C5 O5 single DSR C5 H5 single DSR C6 H61 single DSR C6 H62 single DSR C6 H63 single DSR O1 HO1 single DSR O3 HO3 single DSR S4 H4S single # data_comp_DSS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSS S S . 0.000 DSS O O . 0.000 DSS C1 C . 0.000 DSS C2 C . 0.000 DSS S3 S . 0.000 DSS C4 C . 0.000 DSS H41 H . 0.000 DSS H42 H . 0.000 DSS H43 H . 0.000 DSS H21 H . 0.000 DSS H22 H . 0.000 DSS H11 H . 0.000 DSS H12 H . 0.000 DSS H13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DSS S O double DSS S C1 single DSS S C2 single DSS C1 H11 single DSS C1 H12 single DSS C1 H13 single DSS C2 S3 single DSS C2 H21 single DSS C2 H22 single DSS S3 C4 single DSS C4 H41 single DSS C4 H42 single DSS C4 H43 single # data_comp_DSX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSX C1 C . 0.000 DSX C2 C . 0.000 DSX C3 C . 0.000 DSX C4 C . 0.000 DSX C5 C . 0.000 DSX C6 C . 0.000 DSX C10 C . 0.000 DSX C13 C . 0.000 DSX C14 C . 0.000 DSX O15 O . 0.000 DSX N16 N . 0.000 DSX C17 C . 0.000 DSX N18 N . 0.000 DSX C19 C . 0.000 DSX O20 O . 0.000 DSX C21 C . 0.000 DSX C22 C . 0.000 DSX C23 C . 0.000 DSX C24 C . 0.000 DSX C25 C . 0.000 DSX C27 C . 0.000 DSX C28 C . 0.000 DSX S29 S . 0.000 DSX C30 C . 0.000 DSX S31 S . 0.000 DSX C32 C . 0.000 DSX C33 C . 0.000 DSX C34 C . 0.000 DSX C35 C . 0.000 DSX O36 O . 0.000 DSX N37 N . 0.000 DSX O38 O . 0.000 DSX H1 H . 0.000 DSX H2 H . 0.000 DSX H3 H . 0.000 DSX H5 H . 0.000 DSX H6 H . 0.000 DSX H101 H . 0.000 DSX H102 H . 0.000 DSX H13 H . 0.000 DSX HN6 H . 0.000 DSX H171 H . 0.000 DSX H172 H . 0.000 DSX H173 H . 0.000 DSX HN8 H . 0.000 DSX H21 H . 0.000 DSX H221 H . 0.000 DSX H222 H . 0.000 DSX H23 H . 0.000 DSX H241 H . 0.000 DSX H242 H . 0.000 DSX H243 H . 0.000 DSX H251 H . 0.000 DSX H252 H . 0.000 DSX H253 H . 0.000 DSX H27 H . 0.000 DSX H281 H . 0.000 DSX H282 H . 0.000 DSX H32 H . 0.000 DSX H33 H . 0.000 DSX H34 H . 0.000 DSX HN7 H . 0.000 DSX 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 DSX C1 C2 double DSX C1 C6 single DSX C1 H1 single DSX C2 C3 single DSX C2 H2 single DSX C3 C4 double DSX C3 H3 single DSX C4 C5 single DSX C4 C10 single DSX C5 C6 double DSX C5 H5 single DSX C6 H6 single DSX C10 C13 single DSX C10 H101 single DSX C10 H102 single DSX C13 C14 single DSX C13 N18 single DSX C13 H13 single DSX C14 O15 double DSX C14 N16 single DSX N16 C17 single DSX N16 HN6 single DSX C17 H171 single DSX C17 H172 single DSX C17 H173 single DSX N18 C19 single DSX N18 HN8 single DSX C19 C21 single DSX C19 O20 double DSX C21 C22 single DSX C21 C27 single DSX C21 H21 single DSX C22 C23 single DSX C22 H221 single DSX C22 H222 single DSX C23 C24 single DSX C23 C25 single DSX C23 H23 single DSX C24 H241 single DSX C24 H242 single DSX C24 H243 single DSX C25 H251 single DSX C25 H252 single DSX C25 H253 single DSX C27 C28 single DSX C27 C35 single DSX C27 H27 single DSX C28 S29 single DSX C28 H281 single DSX C28 H282 single DSX S29 C30 single DSX C30 S31 single DSX C30 C34 double DSX S31 C32 single DSX C32 C33 double DSX C32 H32 single DSX C33 C34 single DSX C33 H33 single DSX C34 H34 single DSX C35 O36 double DSX C35 N37 single DSX N37 O38 single DSX N37 HN7 single DSX O38 HO8 single # data_comp_DSY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DSY C1 C . 0.000 DSY C2 C . 0.000 DSY C3 C . 0.000 DSY C4 C . 0.000 DSY C4A C . 0.000 DSY C5 C . 0.000 DSY C6 C . 0.000 DSY C7 C . 0.000 DSY C8 C . 0.000 DSY C8A C . 0.000 DSY N N . 0.000 DSY CM1 C . 0.000 DSY CM2 C . 0.000 DSY S S . 0.000 DSY O1S O . 0.000 DSY O2S O . 0.000 DSY O3S O . 0.000 DSY H1 H . 0.000 DSY H3 H . 0.000 DSY H4 H . 0.000 DSY H6 H . 0.000 DSY H7 H . 0.000 DSY H8 H . 0.000 DSY HM11 H . 0.000 DSY HM12 H . 0.000 DSY HM13 H . 0.000 DSY HM21 H . 0.000 DSY HM22 H . 0.000 DSY HM23 H . 0.000 DSY 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 DSY C1 C2 double DSY C1 C8A single DSY C1 H1 single DSY C2 C3 single DSY C2 S single DSY C3 C4 double DSY C3 H3 single DSY C4 C4A single DSY C4 H4 single DSY C4A C5 double DSY C4A C8A single DSY C5 C6 single DSY C5 N single DSY C6 C7 double DSY C6 H6 single DSY C7 C8 single DSY C7 H7 single DSY C8 C8A double DSY C8 H8 single DSY N CM1 single DSY N CM2 single DSY CM1 HM11 single DSY CM1 HM12 single DSY CM1 HM13 single DSY CM2 HM21 single DSY CM2 HM22 single DSY CM2 HM23 single DSY S O1S double DSY S O2S single DSY S O3S double DSY O2S HOS2 single # data_comp_DTO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DTO S1 S . 0.000 DTO O1 O . 0.000 DTO C1 C . 0.000 DTO C2 C . 0.000 DTO O2 O . 0.000 DTO C3 C . 0.000 DTO O3 O . 0.000 DTO C4 C . 0.000 DTO S4 S . 0.000 DTO H1 H . 0.000 DTO H12 H . 0.000 DTO H11 H . 0.000 DTO H2 H . 0.000 DTO H2O1 H . 0.000 DTO H3 H . 0.000 DTO H3O1 H . 0.000 DTO H42 H . 0.000 DTO H41 H . 0.000 DTO H4S H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DTO S1 O1 single DTO S1 C1 single DTO O1 H1 single DTO C1 C2 single DTO C1 H12 single DTO C1 H11 single DTO C2 O2 single DTO C2 C3 single DTO C2 H2 single DTO O2 H2O1 single DTO C3 O3 single DTO C3 C4 single DTO C3 H3 single DTO O3 H3O1 single DTO C4 S4 single DTO C4 H42 single DTO C4 H41 single DTO S4 H4S single # data_comp_DTP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DTP PG P . 0.000 DTP O1G O . 0.000 DTP O2G O . 0.000 DTP O3G O . 0.000 DTP PB P . 0.000 DTP O1B O . 0.000 DTP O2B O . 0.000 DTP O3B O . 0.000 DTP PA P . 0.000 DTP O1A O . 0.000 DTP O2A O . 0.000 DTP O3A O . 0.000 DTP O5* O . 0.000 DTP C5* C . 0.000 DTP C4* C . 0.000 DTP O4* O . 0.000 DTP C3* C . 0.000 DTP O3* O . 0.000 DTP C2* C . 0.000 DTP C1* C . 0.000 DTP N9 N . 0.000 DTP C8 C . 0.000 DTP N7 N . 0.000 DTP C5 C . 0.000 DTP C6 C . 0.000 DTP N6 N . 0.000 DTP N1 N . 0.000 DTP C2 C . 0.000 DTP N3 N . 0.000 DTP C4 C . 0.000 DTP H8 H . 0.000 DTP H2 H . 0.000 DTP HN61 H . 0.000 DTP HN62 H . 0.000 DTP H1* H . 0.000 DTP H2*1 H . 0.000 DTP H2*2 H . 0.000 DTP H3* H . 0.000 DTP HO3* H . 0.000 DTP H4* H . 0.000 DTP H5*1 H . 0.000 DTP H5*2 H . 0.000 DTP HOA2 H . 0.000 DTP HOB2 H . 0.000 DTP HOG2 H . 0.000 DTP HOG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DTP PG O3B single DTP PG O1G double DTP PG O2G single DTP PG O3G single DTP O2G HOG2 single DTP O3G HOG3 single DTP PB O1B double DTP PB O2B single DTP PB O3B single DTP PB O3A single DTP O2B HOB2 single DTP PA O1A double DTP PA O2A single DTP PA O3A single DTP PA O5* single DTP O2A HOA2 single DTP O5* C5* single DTP C5* C4* single DTP C5* H5*1 single DTP C5* H5*2 single DTP C4* O4* single DTP C4* C3* single DTP C4* H4* single DTP O4* C1* single DTP C3* O3* single DTP C3* C2* single DTP C3* H3* single DTP O3* HO3* single DTP C2* C1* single DTP C2* H2*1 single DTP C2* H2*2 single DTP C1* N9 single DTP C1* H1* single DTP N9 C8 single DTP N9 C4 single DTP C8 N7 double DTP C8 H8 single DTP N7 C5 single DTP C5 C6 single DTP C5 C4 double DTP C6 N6 single DTP C6 N1 double DTP N6 HN61 single DTP N6 HN62 single DTP N1 C2 single DTP C2 N3 double DTP C2 H2 single DTP N3 C4 single # data_comp_DTY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DTY N N . 0.000 DTY CA C . 0.000 DTY C C . 0.000 DTY O O . 0.000 DTY CB C . 0.000 DTY CG C . 0.000 DTY CD1 C . 0.000 DTY CD2 C . 0.000 DTY CE1 C . 0.000 DTY CE2 C . 0.000 DTY CZ C . 0.000 DTY OH O . 0.000 DTY OXT O . 0.000 DTY H H . 0.000 DTY HN2 H . 0.000 DTY HA H . 0.000 DTY HB1 H . 0.000 DTY HB2 H . 0.000 DTY HD1 H . 0.000 DTY HD2 H . 0.000 DTY HE1 H . 0.000 DTY HE2 H . 0.000 DTY HH H . 0.000 DTY 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 DTY N CA single DTY N H single DTY N HN2 single DTY CA C single DTY CA CB single DTY CA HA single DTY C O double DTY C OXT single DTY CB CG single DTY CB HB1 single DTY CB HB2 single DTY CG CD1 double DTY CG CD2 single DTY CD1 CE1 single DTY CD1 HD1 single DTY CD2 CE2 double DTY CD2 HD2 single DTY CE1 CZ double DTY CE1 HE1 single DTY CE2 CZ single DTY CE2 HE2 single DTY CZ OH single DTY OH HH single DTY OXT HXT single # data_comp_DUD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DUD N1 N . 0.000 DUD C2 C . 0.000 DUD N3 N . 0.000 DUD C4 C . 0.000 DUD C5 C . 0.000 DUD C6 C . 0.000 DUD O2 O . 0.000 DUD O4 O . 0.000 DUD C1* C . 0.000 DUD C2* C . 0.000 DUD C3* C . 0.000 DUD C4* C . 0.000 DUD O4* O . 0.000 DUD O3* O . 0.000 DUD C5* C . 0.000 DUD O5* O . 0.000 DUD PA P . 0.000 DUD O1A O . 0.000 DUD O2A O . 0.000 DUD O3A O . 0.000 DUD PB P . 0.000 DUD O1B O . 0.000 DUD O2B O . 0.000 DUD O3B O . 0.000 DUD HN3 H . 0.000 DUD H5 H . 0.000 DUD H6 H . 0.000 DUD H1* H . 0.000 DUD H2*1 H . 0.000 DUD H2*2 H . 0.000 DUD H3* H . 0.000 DUD HO3* H . 0.000 DUD H4* H . 0.000 DUD H5*1 H . 0.000 DUD H5*2 H . 0.000 DUD HOA2 H . 0.000 DUD HOB2 H . 0.000 DUD 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 DUD N1 C2 single DUD N1 C6 single DUD N1 C1* single DUD C2 N3 single DUD C2 O2 double DUD N3 C4 single DUD N3 HN3 single DUD C4 C5 single DUD C4 O4 double DUD C5 C6 double DUD C5 H5 single DUD C6 H6 single DUD C1* C2* single DUD C1* O4* single DUD C1* H1* single DUD C2* C3* single DUD C2* H2*1 single DUD C2* H2*2 single DUD C3* C4* single DUD C3* O3* single DUD C3* H3* single DUD C4* O4* single DUD C4* C5* single DUD C4* H4* single DUD O3* HO3* single DUD C5* O5* single DUD C5* H5*1 single DUD C5* H5*2 single DUD O5* PA single DUD PA O1A double DUD PA O2A single DUD PA O3A single DUD O2A HOA2 single DUD O3A PB single DUD PB O1B double DUD PB O2B single DUD PB O3B single DUD O2B HOB2 single DUD O3B HOB3 single # data_comp_DUO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DUO N1 N . 0.000 DUO C2 C . 0.000 DUO C3 C . 0.000 DUO C4 C . 0.000 DUO C5 C . 0.000 DUO C6 C . 0.000 DUO C7 C . 0.000 DUO C8 C . 0.000 DUO C9 C . 0.000 DUO C10 C . 0.000 DUO C11 C . 0.000 DUO C12 C . 0.000 DUO N13 N . 0.000 DUO C14 C . 0.000 DUO C15 C . 0.000 DUO C16 C . 0.000 DUO C17 C . 0.000 DUO C18 C . 0.000 DUO C19 C . 0.000 DUO C20 C . 0.000 DUO C21 C . 0.000 DUO C22 C . 0.000 DUO N23 N . 0.000 DUO O24 O . 0.000 DUO C25 C . 0.000 DUO O26 O . 0.000 DUO C27 C . 0.000 DUO O28 O . 0.000 DUO C29 C . 0.000 DUO O30 O . 0.000 DUO O31 O . 0.000 DUO O32 O . 0.000 DUO C33 C . 0.000 DUO C34 C . 0.000 DUO O35 O . 0.000 DUO O36 O . 0.000 DUO C37 C . 0.000 DUO H1 H . 0.000 DUO H7 H . 0.000 DUO H101 H . 0.000 DUO H102 H . 0.000 DUO H103 H . 0.000 DUO H11 H . 0.000 DUO H121 H . 0.000 DUO H122 H . 0.000 DUO H16 H . 0.000 DUO H18 H . 0.000 DUO H23 H . 0.000 DUO H251 H . 0.000 DUO H252 H . 0.000 DUO H253 H . 0.000 DUO H271 H . 0.000 DUO H272 H . 0.000 DUO H273 H . 0.000 DUO H291 H . 0.000 DUO H292 H . 0.000 DUO H293 H . 0.000 DUO H31 H . 0.000 DUO H331 H . 0.000 DUO H332 H . 0.000 DUO H333 H . 0.000 DUO H371 H . 0.000 DUO H372 H . 0.000 DUO H373 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type DUO N1 C2 single DUO N1 C5 single DUO N1 H1 single DUO C2 C3 single DUO C2 C33 single DUO C2 C34 single DUO C3 C4 single DUO C3 O32 double DUO C4 C5 double DUO C4 C9 single DUO C5 C6 single DUO C6 C7 double DUO C6 O31 single DUO C7 C8 single DUO C7 H7 single DUO C8 C9 double DUO C8 N13 single DUO C9 C11 single DUO C10 C11 single DUO C10 H101 single DUO C10 H102 single DUO C10 H103 single DUO C11 C12 single DUO C11 H11 single DUO C12 N13 single DUO C12 H121 single DUO C12 H122 single DUO N13 C14 single DUO C14 C15 single DUO C14 O30 double DUO C15 C16 double DUO C15 N23 single DUO C16 C17 single DUO C16 H16 single DUO C17 C18 double DUO C17 C22 single DUO C18 C19 single DUO C18 H18 single DUO C19 C20 double DUO C19 O24 single DUO C20 C21 single DUO C20 O26 single DUO C21 C22 double DUO C21 O28 single DUO C22 N23 single DUO N23 H23 single DUO O24 C25 single DUO C25 H251 single DUO C25 H252 single DUO C25 H253 single DUO O26 C27 single DUO C27 H271 single DUO C27 H272 single DUO C27 H273 single DUO O28 C29 single DUO C29 H291 single DUO C29 H292 single DUO C29 H293 single DUO O31 H31 single DUO C33 H331 single DUO C33 H332 single DUO C33 H333 single DUO C34 O35 double DUO C34 O36 single DUO O36 C37 single DUO C37 H371 single DUO C37 H372 single DUO C37 H373 single # data_comp_DUR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DUR N1 N . 0.000 DUR C2 C . 0.000 DUR N3 N . 0.000 DUR C4 C . 0.000 DUR C5 C . 0.000 DUR C6 C . 0.000 DUR O2 O . 0.000 DUR O4 O . 0.000 DUR C1* C . 0.000 DUR C2* C . 0.000 DUR C3* C . 0.000 DUR C4* C . 0.000 DUR O3* O . 0.000 DUR O4* O . 0.000 DUR C5* C . 0.000 DUR O5* O . 0.000 DUR HN3 H . 0.000 DUR H5 H . 0.000 DUR H6 H . 0.000 DUR H1* H . 0.000 DUR H2*1 H . 0.000 DUR H2*2 H . 0.000 DUR H3* H . 0.000 DUR HO3* H . 0.000 DUR H4* H . 0.000 DUR H5*1 H . 0.000 DUR H5*2 H . 0.000 DUR 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 DUR N1 C2 single DUR N1 C6 single DUR N1 C1* single DUR C2 N3 single DUR C2 O2 double DUR N3 C4 single DUR N3 HN3 single DUR C4 C5 single DUR C4 O4 double DUR C5 C6 double DUR C5 H5 single DUR C6 H6 single DUR C1* C2* single DUR C1* O4* single DUR C1* H1* single DUR C2* C3* single DUR C2* H2*1 single DUR C2* H2*2 single DUR C3* C4* single DUR C3* O3* single DUR C3* H3* single DUR C4* O4* single DUR C4* C5* single DUR C4* H4* single DUR O3* HO3* single DUR C5* O5* single DUR C5* H5*1 single DUR C5* H5*2 single DUR O5* HO5* single # data_comp_DX9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DX9 C12 C . 0.000 DX9 C13 C . 0.000 DX9 C11 C . 0.000 DX9 C10 C . 0.000 DX9 C7 C . 0.000 DX9 C6 C . 0.000 DX9 C5 C . 0.000 DX9 C4 C . 0.000 DX9 C9 C . 0.000 DX9 C8 C . 0.000 DX9 C2 C . 0.000 DX9 N2 N . 1.000 DX9 N1 N . 0.000 DX9 C14 C . 0.000 DX9 C22 C . 0.000 DX9 O23 O . 0.000 DX9 O24 O . 0.000 DX9 C15 C . 0.000 DX9 N28 N . 0.000 DX9 C27 C . 0.000 DX9 C26 C . 0.000 DX9 C30 C . 0.000 DX9 C29 C . 0.000 DX9 C31 C . 0.000 DX9 N32 N . 0.000 DX9 C33 C . 0.000 DX9 C21 C . 0.000 DX9 C20 C . 0.000 DX9 C17 C . 0.000 DX9 C18 C . 0.000 DX9 C19 C . 0.000 DX9 O25 O . 0.000 DX9 C16 C . 0.000 DX9 H12 H . 0.000 DX9 H11 H . 0.000 DX9 H10 H . 0.000 DX9 H6 H . 0.000 DX9 H5 H . 0.000 DX9 H9 H . 0.000 DX9 H141 H . 0.000 DX9 H142 H . 0.000 DX9 HO4 H . 0.000 DX9 H15 H . 0.000 DX9 H27 H . 0.000 DX9 H29 H . 0.000 DX9 H30 H . 0.000 DX9 H31 H . 0.000 DX9 H331 H . 0.000 DX9 H332 H . 0.000 DX9 H333 H . 0.000 DX9 H21 H . 0.000 DX9 H20 H . 0.000 DX9 H17 H . 0.000 DX9 H18 H . 0.000 DX9 HN22 H . 0.000 DX9 HN21 H . 0.000 DX9 HN12 H . 0.000 DX9 HN11 H . 0.000 DX9 HN31 H . 0.000 DX9 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 DX9 C12 C13 double DX9 C12 C8 single DX9 C12 H12 single DX9 C13 C11 single DX9 C13 C14 single DX9 C11 C10 double DX9 C11 H11 single DX9 C10 C7 single DX9 C10 H10 single DX9 C7 C6 double DX9 C7 C8 single DX9 C6 C5 single DX9 C6 H6 single DX9 C5 C4 double DX9 C5 H5 single DX9 C4 C9 single DX9 C4 C2 single DX9 C9 C8 double DX9 C9 H9 single DX9 C2 N2 double DX9 C2 N1 single DX9 N2 HN22 single DX9 N2 HN21 single DX9 N1 HN12 single DX9 N1 HN11 single DX9 C14 C15 single DX9 C14 H141 single DX9 C14 H142 single DX9 C22 O23 double DX9 C22 O24 single DX9 C22 C15 single DX9 O24 HO4 single DX9 C15 C16 single DX9 C15 H15 single DX9 N28 C27 single DX9 N28 C29 single DX9 N28 C31 single DX9 C27 C26 double DX9 C27 H27 single DX9 C26 C30 single DX9 C26 O25 single DX9 C30 C29 double DX9 C30 H30 single DX9 C29 H29 single DX9 C31 N32 single DX9 C31 C33 single DX9 C31 H31 single DX9 N32 HN31 single DX9 N32 HN32 single DX9 C33 H331 single DX9 C33 H332 single DX9 C33 H333 single DX9 C21 C20 double DX9 C21 C16 single DX9 C21 H21 single DX9 C20 C19 single DX9 C20 H20 single DX9 C17 C18 single DX9 C17 C16 double DX9 C17 H17 single DX9 C18 C19 double DX9 C18 H18 single DX9 C19 O25 single # data_comp_DXA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DXA C1 C . 0.000 DXA O1 O . 0.000 DXA C9A C . 0.000 DXA C2 C . 0.000 DXA C3 C . 0.000 DXA C4 C . 0.000 DXA C4A C . 0.000 DXA C10 C . 0.000 DXA C5A C . 0.000 DXA C5 C . 0.000 DXA C6 C . 0.000 DXA C7 C . 0.000 DXA C8 C . 0.000 DXA O8 O . 0.000 DXA C8A C . 0.000 DXA C9 C . 0.000 DXA O9 O . 0.000 DXA CME C . 0.000 DXA 'C6'' C . 0.000 DXA 'C1'' C . 0.000 DXA 'O1'' O . 0.000 DXA 'C2'' C . 0.000 DXA 'O2'' O . 0.000 DXA 'C3'' C . 0.000 DXA 'O3'' O . 0.000 DXA 'C4'' C . 0.000 DXA 'O4'' O . 0.000 DXA 'C5'' C . 0.000 DXA 'C7'' C . 0.000 DXA 'C8'' C . 0.000 DXA 'C9'' C . 0.000 DXA H21 H . 0.000 DXA H22 H . 0.000 DXA H3 H . 0.000 DXA H5 H . 0.000 DXA H71 H . 0.000 DXA H72 H . 0.000 DXA H73 H . 0.000 DXA HO8 H . 0.000 DXA HO9 H . 0.000 DXA HO3 H . 0.000 DXA HO4 H . 0.000 DXA H51 H . 0.000 DXA H52 H . 0.000 DXA H53 H . 0.000 DXA H4A H . 0.000 DXA H4E H . 0.000 DXA H10 H . 0.000 DXA 'H6'' H . 0.000 DXA 'H1'' H . 0.000 DXA H11 H . 0.000 DXA H12 H . 0.000 DXA H13 H . 0.000 DXA 'H4'' H . 0.000 DXA 'H3'' H . 0.000 DXA H91 H . 0.000 DXA H92 H . 0.000 DXA H93 H . 0.000 DXA H81 H . 0.000 DXA H82 H . 0.000 DXA 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 DXA C1 O1 double DXA C1 C9A single DXA C1 C2 single DXA C9A C4A double DXA C9A C9 single DXA C2 C3 single DXA C2 H21 single DXA C2 H22 single DXA C3 C4 single DXA C3 H3 single DXA C3 'C1'' single DXA C4 C4A single DXA C4 H4A single DXA C4 H4E single DXA C4A C10 single DXA C10 C5A double DXA C10 H10 single DXA C5A C5 single DXA C5A C8A single DXA C5 C6 double DXA C5 H5 single DXA C6 C7 single DXA C6 H6 single DXA C7 C8 double DXA C7 'C6'' single DXA C8 O8 single DXA C8 C8A single DXA O8 HO8 single DXA C8A C9 double DXA C9 O9 single DXA O9 HO9 single DXA CME 'O1'' single DXA CME H11 single DXA CME H12 single DXA CME H13 single DXA 'C6'' 'H6'' single DXA 'C6'' 'C7'' single DXA 'C6'' 'C8'' single DXA 'C1'' 'O1'' single DXA 'C1'' 'C2'' single DXA 'C1'' 'H1'' single DXA 'C2'' 'O2'' double DXA 'C2'' 'C3'' single DXA 'C3'' 'O3'' single DXA 'C3'' 'C4'' single DXA 'C3'' 'H3'' single DXA 'O3'' HO3 single DXA 'C4'' 'O4'' single DXA 'C4'' 'C5'' single DXA 'C4'' 'H4'' single DXA 'O4'' HO4 single DXA 'C5'' H51 single DXA 'C5'' H52 single DXA 'C5'' H53 single DXA 'C7'' H71 single DXA 'C7'' H72 single DXA 'C7'' H73 single DXA 'C8'' 'C9'' single DXA 'C8'' H81 single DXA 'C8'' H82 single DXA 'C9'' H91 single DXA 'C9'' H92 single DXA 'C9'' H93 single # data_comp_DXB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DXB C1 C . 0.000 DXB O1 O . 0.000 DXB C9A C . 0.000 DXB C2 C . 0.000 DXB C3 C . 0.000 DXB C4 C . 0.000 DXB C4A C . 0.000 DXB C10 C . 0.000 DXB C5A C . 0.000 DXB C5 C . 0.000 DXB C6 C . 0.000 DXB C7 C . 0.000 DXB CC7 C . 0.000 DXB C8 C . 0.000 DXB O8 O . 0.000 DXB C8A C . 0.000 DXB C9 C . 0.000 DXB O9 O . 0.000 DXB CME C . 0.000 DXB C1S C . 0.000 DXB O1S O . 0.000 DXB C2S C . 0.000 DXB O2S O . 0.000 DXB C3S C . 0.000 DXB O3S O . 0.000 DXB C4S C . 0.000 DXB O4S O . 0.000 DXB C5S C . 0.000 DXB H21 H . 0.000 DXB H22 H . 0.000 DXB H3 H . 0.000 DXB H5 H . 0.000 DXB HO8 H . 0.000 DXB HO9 H . 0.000 DXB HO3 H . 0.000 DXB HO4 H . 0.000 DXB H4A H . 0.000 DXB H4E H . 0.000 DXB HM71 H . 0.000 DXB HM72 H . 0.000 DXB HM73 H . 0.000 DXB H10 H . 0.000 DXB HS1 H . 0.000 DXB HM11 H . 0.000 DXB HM12 H . 0.000 DXB HM13 H . 0.000 DXB HS3 H . 0.000 DXB HS4 H . 0.000 DXB HM51 H . 0.000 DXB HM52 H . 0.000 DXB HM53 H . 0.000 DXB 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 DXB C1 O1 double DXB C1 C9A single DXB C1 C2 single DXB C9A C4A double DXB C9A C9 single DXB C2 C3 single DXB C2 H21 single DXB C2 H22 single DXB C3 C4 single DXB C3 H3 single DXB C3 C1S single DXB C4 C4A single DXB C4 H4A single DXB C4 H4E single DXB C4A C10 single DXB C10 C5A double DXB C10 H10 single DXB C5A C5 single DXB C5A C8A single DXB C5 C6 double DXB C5 H5 single DXB C6 C7 single DXB C6 H6 single DXB C7 CC7 single DXB C7 C8 double DXB CC7 HM71 single DXB CC7 HM72 single DXB CC7 HM73 single DXB C8 O8 single DXB C8 C8A single DXB O8 HO8 single DXB C8A C9 double DXB C9 O9 single DXB O9 HO9 single DXB CME O1S single DXB CME HM11 single DXB CME HM12 single DXB CME HM13 single DXB C1S HS1 single DXB C1S O1S single DXB C1S C2S single DXB C2S O2S double DXB C2S C3S single DXB C3S HS3 single DXB C3S O3S single DXB C3S C4S single DXB O3S HO3 single DXB C4S HS4 single DXB C4S O4S single DXB C4S C5S single DXB O4S HO4 single DXB C5S HM51 single DXB C5S HM52 single DXB C5S HM53 single # data_comp_DXX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DXX C1 C . 0.000 DXX O1 O . 0.000 DXX OXT O . 0.000 DXX CA C . 0.000 DXX CB C . 0.000 DXX C C . 0.000 DXX O O . 0.000 DXX O2 O . 0.000 DXX HA H . 0.000 DXX HB1 H . 0.000 DXX HB2 H . 0.000 DXX HB3 H . 0.000 DXX H1 H . 0.000 DXX 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 DXX C1 O1 single DXX C1 OXT double DXX C1 CA single DXX O1 H1 single DXX CA HA single DXX CA CB single DXX CA C single DXX CB HB1 single DXX CB HB2 single DXX CB HB3 single DXX C O double DXX C O2 single DXX O2 HO2 single # data_comp_DZF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DZF N1 N . 0.000 DZF C2 C . 0.000 DZF NA2 N . 0.000 DZF N3 N . 0.000 DZF C4 C . 0.000 DZF O4 O . 0.000 DZF C4A C . 0.000 DZF C5 C . 0.000 DZF C6 C . 0.000 DZF C7 C . 0.000 DZF N8 N . 0.000 DZF C8A C . 0.000 DZF C9 C . 0.000 DZF N10 N . 0.000 DZF C11 C . 0.000 DZF C12 C . 0.000 DZF C13 C . 0.000 DZF C14 C . 0.000 DZF C15 C . 0.000 DZF C16 C . 0.000 DZF C C . 0.000 DZF O O . 0.000 DZF N N . 0.000 DZF CA C . 0.000 DZF CB C . 0.000 DZF CG C . 0.000 DZF CD C . 0.000 DZF OE1 O . 0.000 DZF OE2 O . 0.000 DZF CT C . 0.000 DZF O1 O . 0.000 DZF O2 O . 0.000 DZF HN1 H . 0.000 DZF HN21 H . 0.000 DZF HN22 H . 0.000 DZF H5 H . 0.000 DZF H7 H . 0.000 DZF H91 H . 0.000 DZF H92 H . 0.000 DZF HN0 H . 0.000 DZF H12 H . 0.000 DZF H13 H . 0.000 DZF H15 H . 0.000 DZF H16 H . 0.000 DZF HN H . 0.000 DZF HA H . 0.000 DZF HB1 H . 0.000 DZF HB2 H . 0.000 DZF HG1 H . 0.000 DZF HG2 H . 0.000 DZF HOE2 H . 0.000 DZF 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 DZF N1 C2 single DZF N1 C8A single DZF N1 HN1 single DZF C2 NA2 single DZF C2 N3 double DZF NA2 HN21 single DZF NA2 HN22 single DZF N3 C4 single DZF C4 O4 double DZF C4 C4A single DZF C4A C5 single DZF C4A C8A double DZF C5 C6 double DZF C5 H5 single DZF C6 C7 single DZF C6 C9 single DZF C7 N8 double DZF C7 H7 single DZF N8 C8A single DZF C9 N10 single DZF C9 H91 single DZF C9 H92 single DZF N10 C14 single DZF N10 HN0 single DZF C11 C12 double DZF C11 C16 single DZF C11 C single DZF C12 C13 single DZF C12 H12 single DZF C13 C14 double DZF C13 H13 single DZF C14 C15 single DZF C15 C16 double DZF C15 H15 single DZF C16 H16 single DZF C O double DZF C N single DZF N CA single DZF N HN single DZF CA CB single DZF CA CT single DZF CA HA single DZF CB CG single DZF CB HB1 single DZF CB HB2 single DZF CG CD single DZF CG HG1 single DZF CG HG2 single DZF CD OE1 double DZF CD OE2 single DZF OE2 HOE2 single DZF CT O1 double DZF CT O2 single DZF O2 HO2 single # data_comp_E # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge E P P . 0.000 E O1P O . 0.000 E O2P O . 0.000 E O3P O . 0.000 E O5* O . 0.000 E C5* C . 0.000 E C4* C . 0.000 E O4* O . 0.000 E C3* C . 0.000 E O3* O . 0.000 E C2* C . 0.000 E C1* C . 0.000 E N9 N . 0.000 E C8 C . 0.000 E N7 N . 0.000 E C5 C . 0.000 E C6 C . 0.000 E N6 N . 0.000 E N1 N . 0.000 E C2 C . 0.000 E N3 N . 0.000 E C4 C . 0.000 E C1 C . 0.000 E C2A C . 0.000 E C3 C . 0.000 E C3A C . 0.000 E C4A C . 0.000 E C5B C . 0.000 E C5M C . 0.000 E C6B C . 0.000 E C6A C . 0.000 E C7 C . 0.000 E O7 O . 0.000 E C8A C . 0.000 E O8 O . 0.000 E C9 C . 0.000 E O9 O . 0.000 E C10 C . 0.000 E C11 C . 0.000 E C12 C . 0.000 E C13 C . 0.000 E C14 C . 0.000 E C15 C . 0.000 E C16 C . 0.000 E C17 C . 0.000 E HOP2 H . 0.000 E HOP3 H . 0.000 E H5*1 H . 0.000 E H5*2 H . 0.000 E H4* H . 0.000 E H3* H . 0.000 E HO3* H . 0.000 E H2*1 H . 0.000 E H2*2 H . 0.000 E H1* H . 0.000 E H8 H . 0.000 E H2 H . 0.000 E H6 H . 0.000 E H1 H . 0.000 E H2A H . 0.000 E H3 H . 0.000 E H4A H . 0.000 E H5B H . 0.000 E H6B H . 0.000 E H7 H . 0.000 E HO7 H . 0.000 E H8A H . 0.000 E HO8 H . 0.000 E H9 H . 0.000 E HO9 H . 0.000 E H10 H . 0.000 E H11 H . 0.000 E H17 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type E P O1P double E P O2P single E P O3P single E P O5* single E O2P HOP2 single E O3P HOP3 single E O5* C5* single E C5* C4* single E C5* H5*1 single E C5* H5*2 single E C4* O4* single E C4* C3* single E C4* H4* single E O4* C1* single E C3* O3* single E C3* C2* single E C3* H3* single E O3* HO3* single E C2* C1* single E C2* H2*1 single E C2* H2*2 single E C1* N9 single E C1* H1* single E N9 C8 single E N9 C4 single E C8 N7 double E C8 H8 single E N7 C5 single E C5 C6 single E C5 C4 double E C6 N6 single E C6 N1 double E N6 H6 single E N6 C10 single E N1 C2 single E C2 N3 double E C2 H2 single E N3 C4 single E C1 C2A double E C1 C12 single E C1 H1 single E C2A C3 single E C2A H2A single E C3 C3A double E C3 H3 single E C3A C4A single E C3A C13 single E C4A C5B double E C4A H4A single E C5B C5M single E C5B H5B single E C5M C6B double E C5M C14 single E C6B C6A single E C6B H6B single E C6A C7 single E C6A C15 double E C7 C8A single E C7 O7 single E C7 H7 single E O7 HO7 single E C8A C9 single E C8A O8 single E C8A H8A single E O8 HO8 single E C9 C10 single E C9 O9 single E C9 H9 single E O9 HO9 single E C10 C15 single E C10 H10 single E C11 C16 single E C11 C17 double E C11 H11 single E C12 C13 double E C12 C17 single E C13 C14 single E C14 C16 double E C15 C16 single E C17 H17 single # data_comp_E20 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge E20 C1 C . 0.000 E20 C2 C . 0.000 E20 C3 C . 0.000 E20 C4 C . 0.000 E20 C5 C . 0.000 E20 C6 C . 0.000 E20 C7 C . 0.000 E20 C8 C . 0.000 E20 C9 C . 0.000 E20 C10 C . 0.000 E20 C11 C . 0.000 E20 C12 C . 0.000 E20 C13 C . 0.000 E20 N14 N . 0.000 E20 C15 C . 0.000 E20 C16 C . 0.000 E20 C17 C . 0.000 E20 C18 C . 0.000 E20 C19 C . 0.000 E20 C20 C . 0.000 E20 C21 C . 0.000 E20 C22 C . 0.000 E20 C23 C . 0.000 E20 O24 O . 0.000 E20 O25 O . 0.000 E20 C26 C . 0.000 E20 O27 O . 0.000 E20 C28 C . 0.000 E20 H3 H . 0.000 E20 H6 H . 0.000 E20 H8 H . 0.000 E20 H91 H . 0.000 E20 H92 H . 0.000 E20 H101 H . 0.000 E20 H102 H . 0.000 E20 H11 H . 0.000 E20 H121 H . 0.000 E20 H122 H . 0.000 E20 H131 H . 0.000 E20 H132 H . 0.000 E20 H151 H . 0.000 E20 H152 H . 0.000 E20 H161 H . 0.000 E20 H162 H . 0.000 E20 H171 H . 0.000 E20 H172 H . 0.000 E20 H19 H . 0.000 E20 H20 H . 0.000 E20 H21 H . 0.000 E20 H22 H . 0.000 E20 H23 H . 0.000 E20 H261 H . 0.000 E20 H262 H . 0.000 E20 H263 H . 0.000 E20 H281 H . 0.000 E20 H282 H . 0.000 E20 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 E20 C1 C2 double E20 C1 C6 single E20 C1 O25 single E20 C2 C3 single E20 C2 O27 single E20 C3 C4 double E20 C3 H3 single E20 C4 C5 single E20 C4 C9 single E20 C5 C6 double E20 C5 C7 single E20 C6 H6 single E20 C7 C8 single E20 C7 O24 double E20 C8 C9 single E20 C8 C10 single E20 C8 H8 single E20 C9 H91 single E20 C9 H92 single E20 C10 C11 single E20 C10 H101 single E20 C10 H102 single E20 C11 C12 single E20 C11 C16 single E20 C11 H11 single E20 C12 C13 single E20 C12 H121 single E20 C12 H122 single E20 C13 N14 single E20 C13 H131 single E20 C13 H132 single E20 N14 C15 single E20 N14 C17 single E20 C15 C16 single E20 C15 H151 single E20 C15 H152 single E20 C16 H161 single E20 C16 H162 single E20 C17 C18 single E20 C17 H171 single E20 C17 H172 single E20 C18 C19 double E20 C18 C23 single E20 C19 C20 single E20 C19 H19 single E20 C20 C21 double E20 C20 H20 single E20 C21 C22 single E20 C21 H21 single E20 C22 C23 double E20 C22 H22 single E20 C23 H23 single E20 O25 C26 single E20 C26 H261 single E20 C26 H262 single E20 C26 H263 single E20 O27 C28 single E20 C28 H281 single E20 C28 H282 single E20 C28 H283 single # data_comp_E3G # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge E3G 'C1'' C . 0.000 E3G 'C2'' C . 0.000 E3G 'C3'' C . 0.000 E3G 'C4'' C . 0.000 E3G 'C5'' C . 0.000 E3G 'C6'' C . 0.000 E3G C1 C . 0.000 E3G C2 C . 0.000 E3G C3 C . 0.000 E3G C4 C . 0.000 E3G C5 C . 0.000 E3G C6 C . 0.000 E3G C7 C . 0.000 E3G C8 C . 0.000 E3G C9 C . 0.000 E3G C10 C . 0.000 E3G C11 C . 0.000 E3G C12 C . 0.000 E3G C13 C . 0.000 E3G C14 C . 0.000 E3G C15 C . 0.000 E3G C16 C . 0.000 E3G C17 C . 0.000 E3G C18 C . 0.000 E3G 'O8'' O . 0.000 E3G 'O9'' O . 0.000 E3G O10 O . 0.000 E3G O11 O . 0.000 E3G O12 O . 0.000 E3G 'O7'' O . 0.000 E3G O20 O . 0.000 E3G O19 O . 0.000 E3G 'H1'' H . 0.000 E3G 'H2'' H . 0.000 E3G 'H3'' H . 0.000 E3G 'H4'' H . 0.000 E3G 'H5'' H . 0.000 E3G H1 H . 0.000 E3G H2 H . 0.000 E3G H4 H . 0.000 E3G H61 H . 0.000 E3G H62 H . 0.000 E3G H71 H . 0.000 E3G H72 H . 0.000 E3G H8 H . 0.000 E3G H9 H . 0.000 E3G H111 H . 0.000 E3G H112 H . 0.000 E3G H121 H . 0.000 E3G H122 H . 0.000 E3G H14 H . 0.000 E3G H151 H . 0.000 E3G H152 H . 0.000 E3G H161 H . 0.000 E3G H162 H . 0.000 E3G H181 H . 0.000 E3G H182 H . 0.000 E3G H183 H . 0.000 E3G HO8 H . 0.000 E3G HO9 H . 0.000 E3G HO1 H . 0.000 E3G 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 E3G 'C1'' 'C2'' single E3G 'C1'' 'O7'' single E3G 'C1'' O20 single E3G 'C1'' 'H1'' single E3G 'C2'' 'C3'' single E3G 'C2'' 'O8'' single E3G 'C2'' 'H2'' single E3G 'C3'' 'C4'' single E3G 'C3'' 'O9'' single E3G 'C3'' 'H3'' single E3G 'C4'' 'C5'' single E3G 'C4'' O10 single E3G 'C4'' 'H4'' single E3G 'C5'' 'C6'' single E3G 'C5'' 'O7'' single E3G 'C5'' 'H5'' single E3G 'C6'' O11 double E3G 'C6'' O12 single E3G C1 C2 double E3G C1 C10 single E3G C1 H1 single E3G C2 C3 single E3G C2 H2 single E3G C3 C4 double E3G C3 O20 single E3G C4 C5 single E3G C4 H4 single E3G C5 C6 single E3G C5 C10 double E3G C6 C7 single E3G C6 H61 single E3G C6 H62 single E3G C7 C8 single E3G C7 H71 single E3G C7 H72 single E3G C8 C9 single E3G C8 C14 single E3G C8 H8 single E3G C9 C10 single E3G C9 C11 single E3G C9 H9 single E3G C11 C12 single E3G C11 H111 single E3G C11 H112 single E3G C12 C13 single E3G C12 H121 single E3G C12 H122 single E3G C13 C14 single E3G C13 C17 single E3G C13 C18 single E3G C14 C15 single E3G C14 H14 single E3G C15 C16 single E3G C15 H151 single E3G C15 H152 single E3G C16 C17 single E3G C16 H161 single E3G C16 H162 single E3G C17 O19 double E3G C18 H181 single E3G C18 H182 single E3G C18 H183 single E3G 'O8'' HO8 single E3G 'O9'' HO9 single E3G O10 HO1 single E3G O12 HO2 single # data_comp_E4N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge E4N N N . 1.000 E4N C11 C . 0.000 E4N C12 C . 0.000 E4N C21 C . 0.000 E4N C22 C . 0.000 E4N C31 C . 0.000 E4N C32 C . 0.000 E4N C41 C . 0.000 E4N C42 C . 0.000 E4N H111 H . 0.000 E4N H112 H . 0.000 E4N H121 H . 0.000 E4N H122 H . 0.000 E4N H123 H . 0.000 E4N H211 H . 0.000 E4N H212 H . 0.000 E4N H221 H . 0.000 E4N H222 H . 0.000 E4N H223 H . 0.000 E4N H311 H . 0.000 E4N H312 H . 0.000 E4N H321 H . 0.000 E4N H322 H . 0.000 E4N H323 H . 0.000 E4N H411 H . 0.000 E4N H412 H . 0.000 E4N H421 H . 0.000 E4N H422 H . 0.000 E4N H423 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type E4N N C11 single E4N N C21 single E4N N C31 single E4N N C41 single E4N C11 C12 single E4N C11 H111 single E4N C11 H112 single E4N C12 H121 single E4N C12 H122 single E4N C12 H123 single E4N C21 C22 single E4N C21 H211 single E4N C21 H212 single E4N C22 H221 single E4N C22 H222 single E4N C22 H223 single E4N C31 C32 single E4N C31 H311 single E4N C31 H312 single E4N C32 H321 single E4N C32 H322 single E4N C32 H323 single E4N C41 C42 single E4N C41 H411 single E4N C41 H412 single E4N C42 H421 single E4N C42 H422 single E4N C42 H423 single # data_comp_E4P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge E4P C1 C . 0.000 E4P O1 O . 0.000 E4P C2 C . 0.000 E4P O2 O . 0.000 E4P C3 C . 0.000 E4P O3 O . 0.000 E4P C4 C . 0.000 E4P O4 O . 0.000 E4P P P . 0.000 E4P O1P O . 0.000 E4P O2P O . 0.000 E4P O3P O . 0.000 E4P H1 H . 0.000 E4P H2 H . 0.000 E4P HO2 H . 0.000 E4P H3 H . 0.000 E4P HO3 H . 0.000 E4P H41 H . 0.000 E4P H42 H . 0.000 E4P HOP2 H . 0.000 E4P 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 E4P C1 C2 single E4P C1 O1 double E4P C1 H1 single E4P C2 C3 single E4P C2 O2 single E4P C2 H2 single E4P O2 HO2 single E4P C3 C4 single E4P C3 O3 single E4P C3 H3 single E4P O3 HO3 single E4P C4 O4 single E4P C4 H41 single E4P C4 H42 single E4P O4 P single E4P P O1P double E4P P O2P single E4P P O3P single E4P O2P HOP2 single E4P O3P HOP3 single # data_comp_E64 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge E64 C1 C . 0.000 E64 O1 O . 0.000 E64 O2 O . 0.000 E64 C2 C . 0.000 E64 C3 C . 0.000 E64 O3 O . 0.000 E64 C4 C . 0.000 E64 O4 O . 0.000 E64 N1 N . 0.000 E64 C6 C . 0.000 E64 C7 C . 0.000 E64 C8 C . 0.000 E64 C9 C . 0.000 E64 C10 C . 0.000 E64 C11 C . 0.000 E64 O5 O . 0.000 E64 N2 N . 0.000 E64 C12 C . 0.000 E64 C13 C . 0.000 E64 C14 C . 0.000 E64 C15 C . 0.000 E64 N3 N . 0.000 E64 C16 C . 0.000 E64 N4 N . 0.000 E64 N5 N . 1.000 E64 HO2 H . 0.000 E64 H21 H . 0.000 E64 H22 H . 0.000 E64 H3 H . 0.000 E64 HO3 H . 0.000 E64 HN1 H . 0.000 E64 HN2 H . 0.000 E64 H6 H . 0.000 E64 H71 H . 0.000 E64 H72 H . 0.000 E64 H8 H . 0.000 E64 H91 H . 0.000 E64 H92 H . 0.000 E64 H93 H . 0.000 E64 H101 H . 0.000 E64 H102 H . 0.000 E64 H103 H . 0.000 E64 H121 H . 0.000 E64 H122 H . 0.000 E64 H131 H . 0.000 E64 H132 H . 0.000 E64 H141 H . 0.000 E64 H142 H . 0.000 E64 H151 H . 0.000 E64 H152 H . 0.000 E64 HN3 H . 0.000 E64 HN41 H . 0.000 E64 HN42 H . 0.000 E64 HN51 H . 0.000 E64 HN52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type E64 C1 C2 single E64 C1 O1 double E64 C1 O2 single E64 O2 HO2 single E64 C2 C3 single E64 C2 H21 single E64 C2 H22 single E64 C3 C4 single E64 C3 O3 single E64 C3 H3 single E64 O3 HO3 single E64 C4 N1 single E64 C4 O4 double E64 N1 C6 single E64 N1 HN1 single E64 C6 C7 single E64 C6 C11 single E64 C6 H6 single E64 C7 C8 single E64 C7 H71 single E64 C7 H72 single E64 C8 C9 single E64 C8 C10 single E64 C8 H8 single E64 C9 H91 single E64 C9 H92 single E64 C9 H93 single E64 C10 H101 single E64 C10 H102 single E64 C10 H103 single E64 C11 N2 single E64 C11 O5 double E64 N2 C12 single E64 N2 HN2 single E64 C12 C13 single E64 C12 H121 single E64 C12 H122 single E64 C13 C14 single E64 C13 H131 single E64 C13 H132 single E64 C14 C15 single E64 C14 H141 single E64 C14 H142 single E64 C15 N3 single E64 C15 H151 single E64 C15 H152 single E64 N3 C16 single E64 N3 HN3 single E64 C16 N4 single E64 C16 N5 double E64 N4 HN41 single E64 N4 HN42 single E64 N5 HN51 single E64 N5 HN52 single # data_comp_E6C # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge E6C O1 O . 0.000 E6C C2 C . 0.000 E6C C3 C . 0.000 E6C C4 C . 0.000 E6C O5 O . 0.000 E6C N6 N . 0.000 E6C C7 C . 0.000 E6C C8 C . 0.000 E6C O9 O . 0.000 E6C N10 N . 0.000 E6C C11 C . 0.000 E6C C12 C . 0.000 E6C C13 C . 0.000 E6C C14 C . 0.000 E6C C15 C . 0.000 E6C C16 C . 0.000 E6C O17 O . 0.000 E6C O18 O . 0.000 E6C C19 C . 0.000 E6C C20 C . 0.000 E6C C21 C . 0.000 E6C C22 C . 0.000 E6C HO1 H . 0.000 E6C H21 H . 0.000 E6C H22 H . 0.000 E6C H3 H . 0.000 E6C HN6 H . 0.000 E6C H7 H . 0.000 E6C HN1 H . 0.000 E6C H111 H . 0.000 E6C H112 H . 0.000 E6C H121 H . 0.000 E6C H122 H . 0.000 E6C H13 H . 0.000 E6C H141 H . 0.000 E6C H142 H . 0.000 E6C H143 H . 0.000 E6C H151 H . 0.000 E6C H152 H . 0.000 E6C H153 H . 0.000 E6C HO8 H . 0.000 E6C H191 H . 0.000 E6C H192 H . 0.000 E6C H20 H . 0.000 E6C H211 H . 0.000 E6C H212 H . 0.000 E6C H213 H . 0.000 E6C H221 H . 0.000 E6C H222 H . 0.000 E6C H223 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type E6C O1 C3 single E6C O1 HO1 single E6C C2 C3 single E6C C2 C16 single E6C C2 H21 single E6C C2 H22 single E6C C3 C4 single E6C C3 H3 single E6C C4 O5 double E6C C4 N6 single E6C N6 C7 single E6C N6 HN6 single E6C C7 C8 single E6C C7 C19 single E6C C7 H7 single E6C C8 N10 single E6C C8 O9 double E6C N10 C11 single E6C N10 HN1 single E6C C11 C12 single E6C C11 H111 single E6C C11 H112 single E6C C12 C13 single E6C C12 H121 single E6C C12 H122 single E6C C13 C14 single E6C C13 C15 single E6C C13 H13 single E6C C14 H141 single E6C C14 H142 single E6C C14 H143 single E6C C15 H151 single E6C C15 H152 single E6C C15 H153 single E6C C16 O18 single E6C C16 O17 double E6C O18 HO8 single E6C C19 C20 single E6C C19 H191 single E6C C19 H192 single E6C C20 C21 single E6C C20 C22 single E6C C20 H20 single E6C C21 H211 single E6C C21 H212 single E6C C21 H213 single E6C C22 H221 single E6C C22 H222 single E6C C22 H223 single # data_comp_EAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EAA C1 C . 0.000 EAA O2 O . 0.000 EAA C2 C . 0.000 EAA CL1 CL . 0.000 EAA C3 C . 0.000 EAA CL2 CL . 0.000 EAA C4 C . 0.000 EAA C5 C . 0.000 EAA C6 C . 0.000 EAA C7 C . 0.000 EAA O1 O . 0.000 EAA C8 C . 0.000 EAA C9 C . 0.000 EAA C10 C . 0.000 EAA C11 C . 0.000 EAA C12 C . 0.000 EAA C13 C . 0.000 EAA O O . 0.000 EAA OXT O . 0.000 EAA H5 H . 0.000 EAA H6 H . 0.000 EAA H91 H . 0.000 EAA H92 H . 0.000 EAA H101 H . 0.000 EAA H102 H . 0.000 EAA H103 H . 0.000 EAA H111 H . 0.000 EAA H112 H . 0.000 EAA H121 H . 0.000 EAA H122 H . 0.000 EAA 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 EAA C1 C2 double EAA C1 C6 single EAA C1 O2 single EAA O2 C12 single EAA C2 C3 single EAA C2 CL1 single EAA C3 C4 double EAA C3 CL2 single EAA C4 C5 single EAA C4 C7 single EAA C5 C6 double EAA C5 H5 single EAA C6 H6 single EAA C7 C8 single EAA C7 O1 double EAA C8 C9 single EAA C8 C11 double EAA C9 C10 single EAA C9 H91 single EAA C9 H92 single EAA C10 H101 single EAA C10 H102 single EAA C10 H103 single EAA C11 H111 single EAA C11 H112 single EAA C12 C13 single EAA C12 H121 single EAA C12 H122 single EAA C13 O double EAA C13 OXT single EAA OXT HXT single # data_comp_EBP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EBP C1 C . 0.000 EBP C2 C . 0.000 EBP C3 C . 0.000 EBP C4 C . 0.000 EBP C5 C . 0.000 EBP C6 C . 0.000 EBP C7 C . 0.000 EBP C8 C . 0.000 EBP C9 C . 0.000 EBP C10 C . 0.000 EBP C11 C . 0.000 EBP C12 C . 0.000 EBP P P . 0.000 EBP O1 O . 0.000 EBP O2 O . 0.000 EBP O3 O . 0.000 EBP H2 H . 0.000 EBP H3 H . 0.000 EBP H5 H . 0.000 EBP H6 H . 0.000 EBP H71 H . 0.000 EBP H72 H . 0.000 EBP H81 H . 0.000 EBP H82 H . 0.000 EBP H83 H . 0.000 EBP H91 H . 0.000 EBP H92 H . 0.000 EBP H101 H . 0.000 EBP H102 H . 0.000 EBP H103 H . 0.000 EBP H111 H . 0.000 EBP H112 H . 0.000 EBP H121 H . 0.000 EBP H122 H . 0.000 EBP 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 EBP C1 C2 double EBP C1 C6 single EBP C1 C7 single EBP C2 C3 single EBP C2 H2 single EBP C3 C4 double EBP C3 H3 single EBP C4 C5 single EBP C4 C8 single EBP C5 C6 double EBP C5 H5 single EBP C6 H6 single EBP C7 P single EBP C7 H71 single EBP C7 H72 single EBP C8 H81 single EBP C8 H82 single EBP C8 H83 single EBP C9 O1 single EBP C9 C10 single EBP C9 H91 single EBP C9 H92 single EBP C10 H101 single EBP C10 H102 single EBP C10 H103 single EBP C11 O2 single EBP C11 C12 single EBP C11 H111 single EBP C11 H112 single EBP C12 H121 single EBP C12 H122 single EBP C12 H123 single EBP P O1 single EBP P O2 single EBP P O3 double # data_comp_EDC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EDC P P . 0.000 EDC O1P O . 0.000 EDC O2P O . 0.000 EDC O3P O . 0.000 EDC O5* O . 0.000 EDC C5* C . 0.000 EDC C4* C . 0.000 EDC O4* O . 0.000 EDC C1* C . 0.000 EDC N1 N . 0.000 EDC C6 C . 0.000 EDC C2 C . 0.000 EDC O2 O . 0.000 EDC N3 N . 0.000 EDC C4 C . 0.000 EDC N4 N . 1.000 EDC C7 C . 0.000 EDC C8 C . 0.000 EDC C5 C . 0.000 EDC C2* C . 0.000 EDC C3* C . 0.000 EDC O3* O . 0.000 EDC HOP2 H . 0.000 EDC HOP3 H . 0.000 EDC H5*1 H . 0.000 EDC H5*2 H . 0.000 EDC H4* H . 0.000 EDC H1* H . 0.000 EDC H6 H . 0.000 EDC HN4 H . 0.000 EDC H7 H . 0.000 EDC H8 H . 0.000 EDC H5 H . 0.000 EDC H2*1 H . 0.000 EDC H2*2 H . 0.000 EDC H3* H . 0.000 EDC 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 EDC P O1P double EDC P O2P single EDC P O3P single EDC P O5* single EDC O2P HOP2 single EDC O3P HOP3 single EDC O5* C5* single EDC C5* C4* single EDC C5* H5*1 single EDC C5* H5*2 single EDC C4* O4* single EDC C4* C3* single EDC C4* H4* single EDC O4* C1* single EDC C1* N1 single EDC C1* C2* single EDC C1* H1* single EDC N1 C6 single EDC N1 C2 single EDC C6 C5 double EDC C6 H6 single EDC C2 O2 double EDC C2 N3 single EDC N3 C4 single EDC N3 C8 single EDC C4 N4 double EDC C4 C5 single EDC N4 C7 single EDC N4 HN4 single EDC C7 C8 double EDC C7 H7 single EDC C8 H8 single EDC C5 H5 single EDC C2* C3* single EDC C2* H2*1 single EDC C2* H2*2 single EDC C3* O3* single EDC C3* H3* single EDC O3* HO3* single # data_comp_EDR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EDR C1 C . 0.000 EDR C2 C . 0.000 EDR C3 C . 0.000 EDR C4 C . 0.000 EDR C5 C . 0.000 EDR C6 C . 0.000 EDR O4 O . 0.000 EDR N2 N . 1.000 EDR C7 C . 0.000 EDR C8 C . 0.000 EDR C9 C . 0.000 EDR C10 C . 0.000 EDR H1 H . 0.000 EDR H3 H . 0.000 EDR H5 H . 0.000 EDR H6 H . 0.000 EDR H71 H . 0.000 EDR H72 H . 0.000 EDR H73 H . 0.000 EDR H81 H . 0.000 EDR H82 H . 0.000 EDR H83 H . 0.000 EDR H91 H . 0.000 EDR H92 H . 0.000 EDR H101 H . 0.000 EDR H102 H . 0.000 EDR H103 H . 0.000 EDR 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 EDR C1 C2 double EDR C1 C6 single EDR C1 H1 single EDR C2 C3 single EDR C2 N2 single EDR C3 C4 double EDR C3 H3 single EDR C4 C5 single EDR C4 O4 single EDR C5 C6 double EDR C5 H5 single EDR C6 H6 single EDR O4 HO4 single EDR N2 C7 single EDR N2 C8 single EDR N2 C9 single EDR C7 H71 single EDR C7 H72 single EDR C7 H73 single EDR C8 H81 single EDR C8 H82 single EDR C8 H83 single EDR C9 C10 single EDR C9 H91 single EDR C9 H92 single EDR C10 H101 single EDR C10 H102 single EDR C10 H103 single # data_comp_EEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EEB UN1 N . 0.000 EEB UC2 C . 0.000 EEB UN3 N . 0.000 EEB UC4 C . 0.000 EEB UC5 C . 0.000 EEB UC6 C . 0.000 EEB UO2 O . 0.000 EEB UO4 O . 0.000 EEB UC1* C . 0.000 EEB UC2* C . 0.000 EEB UO2* O . 0.000 EEB UC3* C . 0.000 EEB UC4* C . 0.000 EEB UO4* O . 0.000 EEB UO3* O . 0.000 EEB UC5* C . 0.000 EEB UO5* O . 0.000 EEB PA P . 0.000 EEB O1A O . 0.000 EEB O2A O . 0.000 EEB O3A O . 0.000 EEB PB P . 0.000 EEB O1B O . 0.000 EEB O2B O . 0.000 EEB C1 C . 0.000 EEB C2 C . 0.000 EEB C3 C . 0.000 EEB C4 C . 0.000 EEB C5 C . 0.000 EEB C6 C . 0.000 EEB C7 C . 0.000 EEB C8 C . 0.000 EEB N2 N . 0.000 EEB O1 O . 0.000 EEB O3 O . 0.000 EEB O4 O . 0.000 EEB O5 O . 0.000 EEB O6 O . 0.000 EEB O7 O . 0.000 EEB EC1 C . 0.000 EEB EC2 C . 0.000 EEB EC3 C . 0.000 EEB EC4 C . 0.000 EEB EO1 O . 0.000 EEB EO2 O . 0.000 EEB UHN3 H . 0.000 EEB UH5 H . 0.000 EEB UH6 H . 0.000 EEB UH1* H . 0.000 EEB UH2* H . 0.000 EEB UHO2 H . 0.000 EEB UH3* H . 0.000 EEB UHO3 H . 0.000 EEB UH4* H . 0.000 EEB H5*1 H . 0.000 EEB H5*2 H . 0.000 EEB HOA2 H . 0.000 EEB HOB2 H . 0.000 EEB H1 H . 0.000 EEB H2 H . 0.000 EEB H3 H . 0.000 EEB H4 H . 0.000 EEB H5 H . 0.000 EEB H61 H . 0.000 EEB H62 H . 0.000 EEB H81 H . 0.000 EEB H82 H . 0.000 EEB H83 H . 0.000 EEB HN2 H . 0.000 EEB HO4 H . 0.000 EEB HO6 H . 0.000 EEB EH2 H . 0.000 EEB HE31 H . 0.000 EEB HE32 H . 0.000 EEB HE41 H . 0.000 EEB HE42 H . 0.000 EEB HE43 H . 0.000 EEB EHO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type EEB UN1 UC2 single EEB UN1 UC6 single EEB UN1 UC1* single EEB UC2 UN3 single EEB UC2 UO2 double EEB UN3 UC4 single EEB UN3 UHN3 single EEB UC4 UC5 single EEB UC4 UO4 double EEB UC5 UC6 double EEB UC5 UH5 single EEB UC6 UH6 single EEB UC1* UC2* single EEB UC1* UO4* single EEB UC1* UH1* single EEB UC2* UC3* single EEB UC2* UO2* single EEB UC2* UH2* single EEB UO2* UHO2 single EEB UC3* UC4* single EEB UC3* UO3* single EEB UC3* UH3* single EEB UC4* UO4* single EEB UC4* UC5* single EEB UC4* UH4* single EEB UO3* UHO3 single EEB UC5* UO5* single EEB UC5* H5*1 single EEB UC5* H5*2 single EEB UO5* PA single EEB PA O1A double EEB PA O2A single EEB PA O3A single EEB O2A HOA2 single EEB O3A PB single EEB PB O1B double EEB PB O2B single EEB PB O1 single EEB O2B HOB2 single EEB C1 C2 single EEB C1 O5 single EEB C1 O1 single EEB C1 H1 single EEB C2 C3 single EEB C2 N2 single EEB C2 H2 single EEB C3 C4 single EEB C3 O3 single EEB C3 H3 single EEB C4 C5 single EEB C4 O4 single EEB C4 H4 single EEB C5 C6 single EEB C5 O5 single EEB C5 H5 single EEB C6 O6 single EEB C6 H61 single EEB C6 H62 single EEB C7 C8 single EEB C7 N2 single EEB C7 O7 double EEB C8 H81 single EEB C8 H82 single EEB C8 H83 single EEB N2 HN2 single EEB O3 EC2 single EEB O4 HO4 single EEB O6 HO6 single EEB EC1 EC2 single EEB EC1 EO1 double EEB EC1 EO2 single EEB EC2 EC3 single EEB EC2 EH2 single EEB EC3 EC4 single EEB EC3 HE31 single EEB EC3 HE32 single EEB EC4 HE41 single EEB EC4 HE42 single EEB EC4 HE43 single EEB EO2 EHO2 single # data_comp_EEE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EEE C1 C . 0.000 EEE C2 C . 0.000 EEE O1 O . 0.000 EEE O2 O . 0.000 EEE C3 C . 0.000 EEE C4 C . 0.000 EEE H21 H . 0.000 EEE H22 H . 0.000 EEE H23 H . 0.000 EEE H31 H . 0.000 EEE H32 H . 0.000 EEE H41 H . 0.000 EEE H42 H . 0.000 EEE H43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type EEE C1 C2 single EEE C1 O1 double EEE C1 O2 single EEE C2 H21 single EEE C2 H22 single EEE C2 H23 single EEE O2 C3 single EEE C3 C4 single EEE C3 H31 single EEE C3 H32 single EEE C4 H41 single EEE C4 H42 single EEE C4 H43 single # data_comp_EFC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EFC N N . 0.000 EFC CA C . 0.000 EFC CB C . 0.000 EFC SG S . 0.000 EFC SD S . 0.000 EFC C1 C . 0.000 EFC C2 C . 0.000 EFC F2 F . 0.000 EFC C C . 0.000 EFC O O . 0.000 EFC OXT O . 0.000 EFC HN1 H . 0.000 EFC HN2 H . 0.000 EFC HA H . 0.000 EFC HB1 H . 0.000 EFC HB2 H . 0.000 EFC H11 H . 0.000 EFC H12 H . 0.000 EFC H21 H . 0.000 EFC H22 H . 0.000 EFC 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 EFC N CA single EFC N HN1 single EFC N HN2 single EFC CA CB single EFC CA C single EFC CA HA single EFC CB SG single EFC CB HB1 single EFC CB HB2 single EFC SG SD single EFC SD C1 single EFC C1 C2 single EFC C1 H11 single EFC C1 H12 single EFC C2 F2 single EFC C2 H21 single EFC C2 H22 single EFC C O double EFC C OXT single EFC OXT HXT single # data_comp_EG1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EG1 S S . 0.000 EG1 O1 O . 0.000 EG1 O2 O . 0.000 EG1 N1 N . 0.000 EG1 C1 C . 0.000 EG1 C2 C . 0.000 EG1 C3 C . 0.000 EG1 C4 C . 0.000 EG1 C5 C . 0.000 EG1 C6 C . 0.000 EG1 C7 C . 0.000 EG1 O3 O . 0.000 EG1 N2 N . 0.000 EG1 C8 C . 0.000 EG1 C9 C . 0.000 EG1 O4 O . 0.000 EG1 C10 C . 0.000 EG1 C11 C . 0.000 EG1 O5 O . 0.000 EG1 C12 C . 0.000 EG1 C13 C . 0.000 EG1 N3 N . 0.000 EG1 C14 C . 0.000 EG1 O6 O . 0.000 EG1 C15 C . 0.000 EG1 N4 N . 0.000 EG1 HN11 H . 0.000 EG1 HN12 H . 0.000 EG1 H2 H . 0.000 EG1 H3 H . 0.000 EG1 H5 H . 0.000 EG1 H6 H . 0.000 EG1 HN2 H . 0.000 EG1 H81 H . 0.000 EG1 H82 H . 0.000 EG1 H91 H . 0.000 EG1 H92 H . 0.000 EG1 H101 H . 0.000 EG1 H102 H . 0.000 EG1 H111 H . 0.000 EG1 H112 H . 0.000 EG1 H121 H . 0.000 EG1 H122 H . 0.000 EG1 H131 H . 0.000 EG1 H132 H . 0.000 EG1 HN3 H . 0.000 EG1 H151 H . 0.000 EG1 H152 H . 0.000 EG1 HN41 H . 0.000 EG1 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 EG1 S C4 single EG1 S O1 double EG1 S O2 double EG1 S N1 single EG1 N1 HN11 single EG1 N1 HN12 single EG1 C1 C2 double EG1 C1 C6 single EG1 C1 C7 single EG1 C2 C3 single EG1 C2 H2 single EG1 C3 C4 double EG1 C3 H3 single EG1 C4 C5 single EG1 C5 C6 double EG1 C5 H5 single EG1 C6 H6 single EG1 C7 N2 single EG1 C7 O3 double EG1 N2 C8 single EG1 N2 HN2 single EG1 C8 C9 single EG1 C8 H81 single EG1 C8 H82 single EG1 C9 O4 single EG1 C9 H91 single EG1 C9 H92 single EG1 O4 C10 single EG1 C10 C11 single EG1 C10 H101 single EG1 C10 H102 single EG1 C11 O5 single EG1 C11 H111 single EG1 C11 H112 single EG1 O5 C12 single EG1 C12 C13 single EG1 C12 H121 single EG1 C12 H122 single EG1 C13 N3 single EG1 C13 H131 single EG1 C13 H132 single EG1 N3 C14 single EG1 N3 HN3 single EG1 C14 C15 single EG1 C14 O6 double EG1 C15 N4 single EG1 C15 H151 single EG1 C15 H152 single EG1 N4 HN41 single EG1 N4 HN42 single # data_comp_EG2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EG2 S S . 0.000 EG2 O1 O . 0.000 EG2 O2 O . 0.000 EG2 N1 N . 0.000 EG2 C1 C . 0.000 EG2 C2 C . 0.000 EG2 C3 C . 0.000 EG2 C4 C . 0.000 EG2 C5 C . 0.000 EG2 C6 C . 0.000 EG2 C7 C . 0.000 EG2 O3 O . 0.000 EG2 N2 N . 0.000 EG2 C8 C . 0.000 EG2 C9 C . 0.000 EG2 O4 O . 0.000 EG2 C10 C . 0.000 EG2 C11 C . 0.000 EG2 O5 O . 0.000 EG2 C12 C . 0.000 EG2 C13 C . 0.000 EG2 N3 N . 0.000 EG2 HN11 H . 0.000 EG2 HN12 H . 0.000 EG2 H2 H . 0.000 EG2 H3 H . 0.000 EG2 H5 H . 0.000 EG2 H6 H . 0.000 EG2 HN2 H . 0.000 EG2 H81 H . 0.000 EG2 H82 H . 0.000 EG2 H91 H . 0.000 EG2 H92 H . 0.000 EG2 H101 H . 0.000 EG2 H102 H . 0.000 EG2 H111 H . 0.000 EG2 H112 H . 0.000 EG2 H121 H . 0.000 EG2 H122 H . 0.000 EG2 H131 H . 0.000 EG2 H132 H . 0.000 EG2 HN31 H . 0.000 EG2 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 EG2 S C4 single EG2 S O1 double EG2 S O2 double EG2 S N1 single EG2 N1 HN11 single EG2 N1 HN12 single EG2 C1 C2 double EG2 C1 C6 single EG2 C1 C7 single EG2 C2 C3 single EG2 C2 H2 single EG2 C3 C4 double EG2 C3 H3 single EG2 C4 C5 single EG2 C5 C6 double EG2 C5 H5 single EG2 C6 H6 single EG2 C7 N2 single EG2 C7 O3 double EG2 N2 C8 single EG2 N2 HN2 single EG2 C8 C9 single EG2 C8 H81 single EG2 C8 H82 single EG2 C9 O4 single EG2 C9 H91 single EG2 C9 H92 single EG2 O4 C10 single EG2 C10 C11 single EG2 C10 H101 single EG2 C10 H102 single EG2 C11 O5 single EG2 C11 H111 single EG2 C11 H112 single EG2 O5 C12 single EG2 C12 C13 single EG2 C12 H121 single EG2 C12 H122 single EG2 C13 N3 single EG2 C13 H131 single EG2 C13 H132 single EG2 N3 HN31 single EG2 N3 HN32 single # data_comp_EG3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EG3 S S . 0.000 EG3 O1 O . 0.000 EG3 O2 O . 0.000 EG3 N1 N . 0.000 EG3 C1 C . 0.000 EG3 C2 C . 0.000 EG3 C3 C . 0.000 EG3 C4 C . 0.000 EG3 C5 C . 0.000 EG3 C6 C . 0.000 EG3 C7 C . 0.000 EG3 O3 O . 0.000 EG3 N2 N . 0.000 EG3 C8 C . 0.000 EG3 C9 C . 0.000 EG3 O4 O . 0.000 EG3 C10 C . 0.000 EG3 C11 C . 0.000 EG3 O5 O . 0.000 EG3 C12 C . 0.000 EG3 C13 C . 0.000 EG3 N3 N . 0.000 EG3 C14 C . 0.000 EG3 O6 O . 0.000 EG3 C15 C . 0.000 EG3 N4 N . 0.000 EG3 C16 C . 0.000 EG3 C17 C . 0.000 EG3 C18 C . 0.000 EG3 C19 C . 0.000 EG3 C20 C . 0.000 EG3 C21 C . 0.000 EG3 C22 C . 0.000 EG3 HN11 H . 0.000 EG3 HN12 H . 0.000 EG3 H2 H . 0.000 EG3 H3 H . 0.000 EG3 H5 H . 0.000 EG3 H6 H . 0.000 EG3 HN2 H . 0.000 EG3 H81 H . 0.000 EG3 H82 H . 0.000 EG3 H91 H . 0.000 EG3 H92 H . 0.000 EG3 H101 H . 0.000 EG3 H102 H . 0.000 EG3 H111 H . 0.000 EG3 H112 H . 0.000 EG3 H121 H . 0.000 EG3 H122 H . 0.000 EG3 H131 H . 0.000 EG3 H132 H . 0.000 EG3 HN3 H . 0.000 EG3 H15 H . 0.000 EG3 HN41 H . 0.000 EG3 HN42 H . 0.000 EG3 H161 H . 0.000 EG3 H162 H . 0.000 EG3 H18 H . 0.000 EG3 H19 H . 0.000 EG3 H20 H . 0.000 EG3 H21 H . 0.000 EG3 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 EG3 S C4 single EG3 S O1 double EG3 S O2 double EG3 S N1 single EG3 N1 HN11 single EG3 N1 HN12 single EG3 C1 C2 double EG3 C1 C6 single EG3 C1 C7 single EG3 C2 C3 single EG3 C2 H2 single EG3 C3 C4 double EG3 C3 H3 single EG3 C4 C5 single EG3 C5 C6 double EG3 C5 H5 single EG3 C6 H6 single EG3 C7 N2 single EG3 C7 O3 double EG3 N2 C8 single EG3 N2 HN2 single EG3 C8 C9 single EG3 C8 H81 single EG3 C8 H82 single EG3 C9 O4 single EG3 C9 H91 single EG3 C9 H92 single EG3 O4 C10 single EG3 C10 C11 single EG3 C10 H101 single EG3 C10 H102 single EG3 C11 O5 single EG3 C11 H111 single EG3 C11 H112 single EG3 O5 C12 single EG3 C12 C13 single EG3 C12 H121 single EG3 C12 H122 single EG3 C13 N3 single EG3 C13 H131 single EG3 C13 H132 single EG3 N3 C14 single EG3 N3 HN3 single EG3 C14 C15 single EG3 C14 O6 double EG3 C15 N4 single EG3 C15 C16 single EG3 C15 H15 single EG3 N4 HN41 single EG3 N4 HN42 single EG3 C16 C17 single EG3 C16 H161 single EG3 C16 H162 single EG3 C17 C18 double EG3 C17 C22 single EG3 C18 C19 single EG3 C18 H18 single EG3 C19 C20 double EG3 C19 H19 single EG3 C20 C21 single EG3 C20 H20 single EG3 C21 C22 double EG3 C21 H21 single EG3 C22 H22 single # data_comp_EHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EHP N N . 0.000 EHP CA C . 0.000 EHP C C . 0.000 EHP O O . 0.000 EHP OXT O . 0.000 EHP CB C . 0.000 EHP CG C . 0.000 EHP CD1 C . 0.000 EHP CD2 C . 0.000 EHP CE1 C . 0.000 EHP CE2 C . 0.000 EHP CZ C . 0.000 EHP OH O . 0.000 EHP HN1 H . 0.000 EHP HN2 H . 0.000 EHP HA H . 0.000 EHP HXT H . 0.000 EHP HB1 H . 0.000 EHP HB2 H . 0.000 EHP HD1 H . 0.000 EHP HD2 H . 0.000 EHP HE1 H . 0.000 EHP HZ H . 0.000 EHP HOH H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type EHP N CA single EHP N HN1 single EHP N HN2 single EHP CA C single EHP CA CB single EHP CA HA single EHP C O double EHP C OXT single EHP OXT HXT single EHP CB CG single EHP CB HB1 single EHP CB HB2 single EHP CG CD1 double EHP CG CD2 single EHP CD1 CE1 single EHP CD1 HD1 single EHP CD2 CE2 double EHP CD2 HD2 single EHP CE1 CZ double EHP CE1 HE1 single EHP CE2 CZ single EHP CE2 OH single EHP CZ HZ single EHP OH HOH single # data_comp_EJT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EJT C1 C . 0.000 EJT O1 O . 0.000 EJT C2 C . 0.000 EJT O2 O . 0.000 EJT C3 C . 0.000 EJT O3 O . 0.000 EJT C4 C . 0.000 EJT O4 O . 0.000 EJT C5 C . 0.000 EJT O5 O . 0.000 EJT C6 C . 0.000 EJT O6 O . 0.000 EJT CX1 C . 0.000 EJT OX1 O . 0.000 EJT CX2 C . 0.000 EJT OX2 O . 0.000 EJT CX3 C . 0.000 EJT OX3 O . 0.000 EJT CX4 C . 0.000 EJT OX4 O . 0.000 EJT CX5 C . 0.000 EJT OX5 O . 0.000 EJT CX6 C . 0.000 EJT OX6 O . 0.000 EJT CB C . 0.000 EJT NZ N . 0.000 EJT NZ2 N . 1.000 EJT NZ3 N . -1.000 EJT CF C . 0.000 EJT CD1 C . 0.000 EJT CE1 C . 0.000 EJT CD2 C . 0.000 EJT CE2 C . 0.000 EJT CZ C . 0.000 EJT C C . 0.000 EJT O O . 0.000 EJT N N . 0.000 EJT CG C . 0.000 EJT CD C . 0.000 EJT CE C . 0.000 EJT CX C . 0.000 EJT OX O . 0.000 EJT NX N . 0.000 EJT CXG C . 0.000 EJT CXD C . 0.000 EJT CXE C . 0.000 EJT HO6 H . 0.000 EJT HC61 H . 0.000 EJT HC62 H . 0.000 EJT HC5 H . 0.000 EJT HC4 H . 0.000 EJT HO4 H . 0.000 EJT HC3 H . 0.000 EJT HO3 H . 0.000 EJT HC2 H . 0.000 EJT HO2 H . 0.000 EJT HC1 H . 0.000 EJT HCE1 H . 0.000 EJT HCE2 H . 0.000 EJT HCD1 H . 0.000 EJT HCD2 H . 0.000 EJT HCG1 H . 0.000 EJT HCG2 H . 0.000 EJT HN H . 0.000 EJT H_CD1 H . 0.000 EJT HCZ H . 0.000 EJT H_CD2 H . 0.000 EJT HCB1 H . 0.000 EJT HCB2 H . 0.000 EJT HNX H . 0.000 EJT HXG1 H . 0.000 EJT HXG2 H . 0.000 EJT HXD1 H . 0.000 EJT HXD2 H . 0.000 EJT HXE1 H . 0.000 EJT HXE2 H . 0.000 EJT HCX1 H . 0.000 EJT HCX2 H . 0.000 EJT HOX2 H . 0.000 EJT HCX3 H . 0.000 EJT HOX3 H . 0.000 EJT HCX4 H . 0.000 EJT HOX4 H . 0.000 EJT HCX5 H . 0.000 EJT HX61 H . 0.000 EJT HX62 H . 0.000 EJT HOX6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type EJT C1 O1 single EJT C1 C2 single EJT C1 O5 single EJT C1 HC1 single EJT O1 CE single EJT C2 O2 single EJT C2 C3 single EJT C2 HC2 single EJT O2 HO2 single EJT C3 O3 single EJT C3 C4 single EJT C3 HC3 single EJT O3 HO3 single EJT C4 O4 single EJT C4 C5 single EJT C4 HC4 single EJT O4 HO4 single EJT C5 O5 single EJT C5 C6 single EJT C5 HC5 single EJT C6 O6 single EJT C6 HC61 single EJT C6 HC62 single EJT O6 HO6 single EJT CX1 OX1 single EJT CX1 CX2 single EJT CX1 OX5 single EJT CX1 HCX1 single EJT OX1 CXE single EJT CX2 OX2 single EJT CX2 CX3 single EJT CX2 HCX2 single EJT OX2 HOX2 single EJT CX3 OX3 single EJT CX3 CX4 single EJT CX3 HCX3 single EJT OX3 HOX3 single EJT CX4 OX4 single EJT CX4 CX5 single EJT CX4 HCX4 single EJT OX4 HOX4 single EJT CX5 OX5 single EJT CX5 CX6 single EJT CX5 HCX5 single EJT CX6 OX6 single EJT CX6 HX61 single EJT CX6 HX62 single EJT OX6 HOX6 single EJT CB NZ single EJT CB CF single EJT CB HCB1 single EJT CB HCB2 single EJT NZ NZ2 double EJT NZ2 NZ3 double EJT CF CD1 double EJT CF CD2 single EJT CD1 CE1 single EJT CD1 H_CD1 single EJT CE1 CZ double EJT CE1 C single EJT CD2 CE2 double EJT CD2 H_CD2 single EJT CE2 CZ single EJT CE2 CX single EJT CZ HCZ single EJT C O double EJT C N single EJT N CG single EJT N HN single EJT CG CD single EJT CG HCG1 single EJT CG HCG2 single EJT CD CE single EJT CD HCD1 single EJT CD HCD2 single EJT CE HCE1 single EJT CE HCE2 single EJT CX OX double EJT CX NX single EJT NX CXG single EJT NX HNX single EJT CXG CXD single EJT CXG HXG1 single EJT CXG HXG2 single EJT CXD CXE single EJT CXD HXD1 single EJT CXD HXD2 single EJT CXE HXE1 single EJT CXE HXE2 single # data_comp_ELA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ELA CA C . 0.000 ELA C C . 0.000 ELA O O . 0.000 ELA C3 C . 0.000 ELA C4 C . 0.000 ELA C5 C . 0.000 ELA C6 C . 0.000 ELA C7 C . 0.000 ELA C8 C . 0.000 ELA C9 C . 0.000 ELA C10 C . 0.000 ELA C11 C . 0.000 ELA C12 C . 0.000 ELA C13 C . 0.000 ELA C14 C . 0.000 ELA C15 C . 0.000 ELA C16 C . 0.000 ELA C17 C . 0.000 ELA C18 C . 0.000 ELA OXT O . 0.000 ELA HXT H . 0.000 ELA HA1 H . 0.000 ELA HA2 H . 0.000 ELA H31 H . 0.000 ELA H32 H . 0.000 ELA H41 H . 0.000 ELA H42 H . 0.000 ELA H51 H . 0.000 ELA H52 H . 0.000 ELA H61 H . 0.000 ELA H62 H . 0.000 ELA H71 H . 0.000 ELA H72 H . 0.000 ELA H81 H . 0.000 ELA H82 H . 0.000 ELA H9 H . 0.000 ELA H10 H . 0.000 ELA H111 H . 0.000 ELA H112 H . 0.000 ELA H121 H . 0.000 ELA H122 H . 0.000 ELA H131 H . 0.000 ELA H132 H . 0.000 ELA H141 H . 0.000 ELA H142 H . 0.000 ELA H151 H . 0.000 ELA H152 H . 0.000 ELA H161 H . 0.000 ELA H162 H . 0.000 ELA H171 H . 0.000 ELA H172 H . 0.000 ELA H181 H . 0.000 ELA H182 H . 0.000 ELA 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 ELA CA C single ELA CA C3 single ELA CA HA1 single ELA CA HA2 single ELA C O double ELA C OXT single ELA C3 C4 single ELA C3 H31 single ELA C3 H32 single ELA C4 C5 single ELA C4 H41 single ELA C4 H42 single ELA C5 C6 single ELA C5 H51 single ELA C5 H52 single ELA C6 C7 single ELA C6 H61 single ELA C6 H62 single ELA C7 C8 single ELA C7 H71 single ELA C7 H72 single ELA C8 C9 single ELA C8 H81 single ELA C8 H82 single ELA C9 C10 double ELA C9 H9 single ELA C10 C11 single ELA C10 H10 single ELA C11 C12 single ELA C11 H111 single ELA C11 H112 single ELA C12 C13 single ELA C12 H121 single ELA C12 H122 single ELA C13 C14 single ELA C13 H131 single ELA C13 H132 single ELA C14 C15 single ELA C14 H141 single ELA C14 H142 single ELA C15 C16 single ELA C15 H151 single ELA C15 H152 single ELA C16 C17 single ELA C16 H161 single ELA C16 H162 single ELA C17 C18 single ELA C17 H171 single ELA C17 H172 single ELA C18 H181 single ELA C18 H182 single ELA C18 H183 single ELA OXT HXT single # data_comp_EMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EMC HG HG . 1.000 EMC C1 C . 0.000 EMC C2 C . 0.000 EMC H11 H . 0.000 EMC H12 H . 0.000 EMC H21 H . 0.000 EMC H22 H . 0.000 EMC 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 EMC HG C1 single EMC C1 C2 single EMC C1 H11 single EMC C1 H12 single EMC C2 H21 single EMC C2 H22 single EMC C2 H23 single # data_comp_EMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EMP C1 C . 0.000 EMP C2 C . 0.000 EMP C3 C . 0.000 EMP C4 C . 0.000 EMP C5 C . 0.000 EMP C6 C . 0.000 EMP C7 C . 0.000 EMP C8 C . 0.000 EMP O1 O . 0.000 EMP O3 O . 0.000 EMP N4 N . 0.000 EMP O5 O . 0.000 EMP H1 H . 0.000 EMP H21 H . 0.000 EMP H22 H . 0.000 EMP H3 H . 0.000 EMP H4 H . 0.000 EMP H51 H . 0.000 EMP H52 H . 0.000 EMP H61 H . 0.000 EMP H62 H . 0.000 EMP H71 H . 0.000 EMP H72 H . 0.000 EMP H73 H . 0.000 EMP H81 H . 0.000 EMP H82 H . 0.000 EMP H83 H . 0.000 EMP HO1 H . 0.000 EMP 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 EMP C1 C2 single EMP C1 O1 single EMP C1 O5 single EMP C1 H1 single EMP C2 C3 single EMP C2 H21 single EMP C2 H22 single EMP C3 C4 single EMP C3 O3 single EMP C3 H3 single EMP C4 C5 single EMP C4 N4 single EMP C4 H4 single EMP C5 O5 single EMP C5 H51 single EMP C5 H52 single EMP C6 N4 single EMP C6 C7 single EMP C6 H61 single EMP C6 H62 single EMP C7 H71 single EMP C7 H72 single EMP C7 H73 single EMP C8 O3 single EMP C8 H81 single EMP C8 H82 single EMP C8 H83 single EMP O1 HO1 single EMP N4 HN4 single # data_comp_EMR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EMR O1 O . 0.000 EMR C2 C . 0.000 EMR C3 C . 0.000 EMR N4 N . 0.000 EMR C5 C . 0.000 EMR C6 C . 0.000 EMR 'C1'' C . 0.000 EMR 'C2'' C . 0.000 EMR 'N2'' N . 0.000 EMR H21 H . 0.000 EMR H22 H . 0.000 EMR H31 H . 0.000 EMR H32 H . 0.000 EMR H51 H . 0.000 EMR H52 H . 0.000 EMR H61 H . 0.000 EMR H62 H . 0.000 EMR 'H1'1' H . 0.000 EMR 'H1'2' H . 0.000 EMR 'H2'1' H . 0.000 EMR 'H2'2' H . 0.000 EMR HN21 H . 0.000 EMR 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 EMR O1 C2 single EMR O1 C6 single EMR C2 C3 single EMR C2 H21 single EMR C2 H22 single EMR C3 N4 single EMR C3 H31 single EMR C3 H32 single EMR N4 C5 single EMR N4 'C1'' single EMR C5 C6 single EMR C5 H51 single EMR C5 H52 single EMR C6 H61 single EMR C6 H62 single EMR 'C1'' 'C2'' single EMR 'C1'' 'H1'1' single EMR 'C1'' 'H1'2' single EMR 'C2'' 'N2'' single EMR 'C2'' 'H2'1' single EMR 'C2'' 'H2'2' single EMR 'N2'' HN21 single EMR 'N2'' HN22 single # data_comp_ENC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ENC C C . 0.000 ENC N N . 0.000 ENC C1 C . 0.000 ENC C2 C . 0.000 ENC H H . 0.000 ENC H11 H . 0.000 ENC H12 H . 0.000 ENC H21 H . 0.000 ENC H22 H . 0.000 ENC 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 ENC C N triple ENC C H single ENC N C1 single ENC C1 C2 single ENC C1 H11 single ENC C1 H12 single ENC C2 H21 single ENC C2 H22 single ENC C2 H23 single # data_comp_ENO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ENO O4 O . 0.000 ENO C9 C . 0.000 ENO C8 C . 0.000 ENO C7 C . 0.000 ENO C6 C . 0.000 ENO C5 C . 0.000 ENO C4 C . 0.000 ENO O3 O . 0.000 ENO C3 C . 0.000 ENO C2 C . 0.000 ENO C1 C . 0.000 ENO O2 O . 0.000 ENO O1 O . 0.000 ENO H9 H . 0.000 ENO H8 H . 0.000 ENO H6 H . 0.000 ENO H5 H . 0.000 ENO HO3 H . 0.000 ENO H31 H . 0.000 ENO H32 H . 0.000 ENO 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 ENO O4 C2 double ENO C9 C8 double ENO C9 C4 single ENO C9 H9 single ENO C8 C7 single ENO C8 H8 single ENO C7 C6 double ENO C7 O3 single ENO C6 C5 single ENO C6 H6 single ENO C5 C4 double ENO C5 H5 single ENO C4 C3 single ENO O3 HO3 single ENO C3 C2 single ENO C3 H31 single ENO C3 H32 single ENO C2 C1 single ENO C1 O2 double ENO C1 O1 single ENO O1 HO1 single # data_comp_EOA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EOA C1 C . 0.000 EOA C2 C . 0.000 EOA C3 C . 0.000 EOA C4 C . 0.000 EOA C5 C . 0.000 EOA C6 C . 0.000 EOA C7 C . 0.000 EOA C8 C . 0.000 EOA N1 N . 0.000 EOA C9 C . 0.000 EOA O1 O . 0.000 EOA H2 H . 0.000 EOA H3 H . 0.000 EOA H4 H . 0.000 EOA H5 H . 0.000 EOA H6 H . 0.000 EOA H71 H . 0.000 EOA H72 H . 0.000 EOA H81 H . 0.000 EOA H82 H . 0.000 EOA HN1 H . 0.000 EOA 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 EOA C1 C2 double EOA C1 C6 single EOA C1 C7 single EOA C2 C3 single EOA C2 H2 single EOA C3 C4 double EOA C3 H3 single EOA C4 C5 single EOA C4 H4 single EOA C5 C6 double EOA C5 H5 single EOA C6 H6 single EOA C7 C8 single EOA C7 H71 single EOA C7 H72 single EOA C8 N1 single EOA C8 H81 single EOA C8 H82 single EOA N1 C9 single EOA N1 HN1 single EOA C9 O1 double EOA C9 H9 single # data_comp_EOT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EOT C15 C . 0.000 EOT C16 C . 0.000 EOT C17 C . 0.000 EOT C12 C . 0.000 EOT C13 C . 0.000 EOT C14 C . 0.000 EOT N3 N . 0.000 EOT C18 C . 0.000 EOT S1 S . 0.000 EOT N4 N . 0.000 EOT C19 C . 0.000 EOT C20 C . 0.000 EOT O9 O . 0.000 EOT C11 C . 0.000 EOT C1 C . 0.000 EOT C2 C . 0.000 EOT N1 N . 0.000 EOT C9 C . 0.000 EOT C10 C . 0.000 EOT O7 O . 0.000 EOT O8 O . 0.000 EOT C7 C . 0.000 EOT C8 C . 0.000 EOT O5 O . 0.000 EOT O6 O . 0.000 EOT N2 N . 0.000 EOT C5 C . 0.000 EOT C6 C . 0.000 EOT O3 O . 0.000 EOT O4 O . 0.000 EOT C3 C . 0.000 EOT C4 C . 0.000 EOT O1 O . 0.000 EOT O2 O . 0.000 EOT H16 H . 0.000 EOT H17 H . 0.000 EOT H13 H . 0.000 EOT H14 H . 0.000 EOT HN3 H . 0.000 EOT HN4 H . 0.000 EOT H191 H . 0.000 EOT H192 H . 0.000 EOT H201 H . 0.000 EOT H202 H . 0.000 EOT HO9 H . 0.000 EOT H111 H . 0.000 EOT H112 H . 0.000 EOT H1 H . 0.000 EOT H21 H . 0.000 EOT H22 H . 0.000 EOT H91 H . 0.000 EOT H92 H . 0.000 EOT HO8 H . 0.000 EOT H71 H . 0.000 EOT H72 H . 0.000 EOT HO6 H . 0.000 EOT H51 H . 0.000 EOT H52 H . 0.000 EOT HO4 H . 0.000 EOT H31 H . 0.000 EOT H32 H . 0.000 EOT 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 EOT C15 C14 double EOT C15 C16 single EOT C15 N3 single EOT C16 C17 double EOT C16 H16 single EOT C17 C12 single EOT C17 H17 single EOT C12 C11 single EOT C12 C13 double EOT C13 C14 single EOT C13 H13 single EOT C14 H14 single EOT N3 C18 single EOT N3 HN3 single EOT C18 N4 single EOT C18 S1 double EOT N4 C19 single EOT N4 HN4 single EOT C19 C20 single EOT C19 H191 single EOT C19 H192 single EOT C20 O9 single EOT C20 H201 single EOT C20 H202 single EOT O9 HO9 single EOT C11 C1 single EOT C11 H111 single EOT C11 H112 single EOT C1 C2 single EOT C1 N1 single EOT C1 H1 single EOT C2 N2 single EOT C2 H21 single EOT C2 H22 single EOT N1 C7 single EOT N1 C9 single EOT C9 C10 single EOT C9 H91 single EOT C9 H92 single EOT C10 O7 double EOT C10 O8 single EOT O8 HO8 single EOT C7 C8 single EOT C7 H71 single EOT C7 H72 single EOT C8 O5 double EOT C8 O6 single EOT O6 HO6 single EOT N2 C3 single EOT N2 C5 single EOT C5 C6 single EOT C5 H51 single EOT C5 H52 single EOT C6 O3 double EOT C6 O4 single EOT O4 HO4 single EOT C3 C4 single EOT C3 H31 single EOT C3 H32 single EOT C4 O1 double EOT C4 O2 single EOT O2 HO2 single # data_comp_EOX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EOX O O . 0.000 EOX C1 C . 0.000 EOX C2 C . 0.000 EOX H11 H . 0.000 EOX H12 H . 0.000 EOX H21 H . 0.000 EOX H22 H . 0.000 EOX 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 EOX O C1 single EOX C1 C2 single EOX C1 H11 single EOX C1 H12 single EOX C2 H21 single EOX C2 H22 single EOX C2 H23 single # data_comp_EPI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EPI N1 N . 0.000 EPI C2 C . 0.000 EPI C3 C . 0.000 EPI C4 C . 0.000 EPI C5 C . 0.000 EPI C6 C . 0.000 EPI 'C1'' C . 0.000 EPI 'C2'' C . 0.000 EPI HN1 H . 0.000 EPI H21 H . 0.000 EPI H22 H . 0.000 EPI H31 H . 0.000 EPI H32 H . 0.000 EPI H4 H . 0.000 EPI H51 H . 0.000 EPI H52 H . 0.000 EPI H61 H . 0.000 EPI H62 H . 0.000 EPI 'H1'1' H . 0.000 EPI 'H1'2' H . 0.000 EPI 'H2'1' H . 0.000 EPI 'H2'2' H . 0.000 EPI '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 EPI N1 C2 single EPI N1 C6 single EPI N1 HN1 single EPI C2 C3 single EPI C2 H21 single EPI C2 H22 single EPI C3 C4 single EPI C3 H31 single EPI C3 H32 single EPI C4 C5 single EPI C4 'C1'' single EPI C4 H4 single EPI C5 C6 single EPI C5 H51 single EPI C5 H52 single EPI C6 H61 single EPI C6 H62 single EPI 'C1'' 'C2'' single EPI 'C1'' 'H1'1' single EPI 'C1'' 'H1'2' single EPI 'C2'' 'H2'1' single EPI 'C2'' 'H2'2' single EPI 'C2'' 'H2'3' single # data_comp_EPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EPN C1 C . 0.000 EPN O17 O . 0.000 EPN C2 C . 0.000 EPN C3 C . 0.000 EPN O18 O . 0.000 EPN C4 C . 0.000 EPN C5 C . 0.000 EPN N11 N . 0.000 EPN O14 O . 0.000 EPN O16 O . 0.000 EPN C6 C . 0.000 EPN C7 C . 0.000 EPN C8 C . 0.000 EPN C9 C . 0.000 EPN H11 H . 0.000 EPN H12 H . 0.000 EPN H17 H . 0.000 EPN H21 H . 0.000 EPN H22 H . 0.000 EPN H31 H . 0.000 EPN H32 H . 0.000 EPN H4 H . 0.000 EPN H6 H . 0.000 EPN H7 H . 0.000 EPN 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 EPN C1 C2 single EPN C1 O17 single EPN C1 H11 single EPN C1 H12 single EPN O17 H17 single EPN C2 C3 single EPN C2 H21 single EPN C2 H22 single EPN C3 O18 single EPN C3 H31 single EPN C3 H32 single EPN O18 C8 single EPN C4 C5 double EPN C4 C9 single EPN C4 H4 single EPN C5 C6 single EPN C5 N11 single EPN N11 O14 double EPN N11 O16 double EPN C6 C7 double EPN C6 H6 single EPN C7 C8 single EPN C7 H7 single EPN C8 C9 double EPN C9 H9 single # data_comp_EPO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EPO O1 O . 0.000 EPO C1 C . 0.000 EPO C2 C . 0.000 EPO O2 O . 0.000 EPO C3 C . 0.000 EPO C4 C . 0.000 EPO O4 O . 0.000 EPO H2 H . 0.000 EPO H31 H . 0.000 EPO H32 H . 0.000 EPO 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 EPO O1 C1 double EPO C1 C2 single EPO C2 C3 single EPO C2 O2 single EPO C2 H2 single EPO O2 HO2 single EPO C3 C4 single EPO C3 H31 single EPO C3 H32 single EPO C4 O4 double # data_comp_EPT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EPT C1 C . 0.000 EPT C2 C . 0.000 EPT C3 C . 0.000 EPT C4 C . 0.000 EPT C5 C . 0.000 EPT C6 C . 0.000 EPT C7 C . 0.000 EPT C8 C . 0.000 EPT C9 C . 0.000 EPT C10 C . 0.000 EPT C11 C . 0.000 EPT C12 C . 0.000 EPT C13 C . 0.000 EPT O4 O . 0.000 EPT H2 H . 0.000 EPT H3 H . 0.000 EPT H5 H . 0.000 EPT H6 H . 0.000 EPT H71 H . 0.000 EPT H72 H . 0.000 EPT H81 H . 0.000 EPT H82 H . 0.000 EPT H91 H . 0.000 EPT H92 H . 0.000 EPT H101 H . 0.000 EPT H102 H . 0.000 EPT H111 H . 0.000 EPT H112 H . 0.000 EPT H121 H . 0.000 EPT H122 H . 0.000 EPT H131 H . 0.000 EPT H132 H . 0.000 EPT H133 H . 0.000 EPT 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 EPT C1 C2 double EPT C1 C6 single EPT C1 C7 single EPT C2 C3 single EPT C2 H2 single EPT C3 C4 double EPT C3 H3 single EPT C4 C5 single EPT C4 O4 single EPT C5 C6 double EPT C5 H5 single EPT C6 H6 single EPT C7 C8 single EPT C7 H71 single EPT C7 H72 single EPT C8 C9 single EPT C8 H81 single EPT C8 H82 single EPT C9 C10 single EPT C9 H91 single EPT C9 H92 single EPT C10 C11 single EPT C10 H101 single EPT C10 H102 single EPT C11 C12 single EPT C11 H111 single EPT C11 H112 single EPT C12 C13 single EPT C12 H121 single EPT C12 H122 single EPT C13 H131 single EPT C13 H132 single EPT C13 H133 single EPT O4 HO4 single # data_comp_EPU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EPU UN1 N . 0.000 EPU UC2 C . 0.000 EPU UN3 N . 0.000 EPU UC4 C . 0.000 EPU UC5 C . 0.000 EPU UC6 C . 0.000 EPU UO2 O . 0.000 EPU UO4 O . 0.000 EPU UC1* C . 0.000 EPU UC2* C . 0.000 EPU UO2* O . 0.000 EPU UC3* C . 0.000 EPU UC4* C . 0.000 EPU UO4* O . 0.000 EPU UO3* O . 0.000 EPU UC5* C . 0.000 EPU UO5* O . 0.000 EPU PA P . 0.000 EPU O1A O . 0.000 EPU O2A O . 0.000 EPU O3A O . 0.000 EPU PB P . 0.000 EPU O1B O . 0.000 EPU O2B O . 0.000 EPU C1 C . 0.000 EPU C2 C . 0.000 EPU C3 C . 0.000 EPU C4 C . 0.000 EPU C5 C . 0.000 EPU C6 C . 0.000 EPU C7 C . 0.000 EPU C8 C . 0.000 EPU N2 N . 0.000 EPU O1 O . 0.000 EPU O3 O . 0.000 EPU O4 O . 0.000 EPU O5 O . 0.000 EPU O6 O . 0.000 EPU O7 O . 0.000 EPU EC1 C . 0.000 EPU EO1 O . 0.000 EPU EO2 O . 0.000 EPU EC2 C . 0.000 EPU EC3 C . 0.000 EPU UHN3 H . 0.000 EPU UH5 H . 0.000 EPU UH6 H . 0.000 EPU UH1* H . 0.000 EPU UH2* H . 0.000 EPU UHO2 H . 0.000 EPU UH3* H . 0.000 EPU UHO3 H . 0.000 EPU UH4* H . 0.000 EPU H5*1 H . 0.000 EPU H5*2 H . 0.000 EPU HOA2 H . 0.000 EPU HOB2 H . 0.000 EPU H1 H . 0.000 EPU H2 H . 0.000 EPU H3 H . 0.000 EPU H4 H . 0.000 EPU H5 H . 0.000 EPU H61 H . 0.000 EPU H62 H . 0.000 EPU H81 H . 0.000 EPU H82 H . 0.000 EPU H83 H . 0.000 EPU HN2 H . 0.000 EPU HO4 H . 0.000 EPU HO6 H . 0.000 EPU EHO2 H . 0.000 EPU HE31 H . 0.000 EPU HE32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type EPU UN1 UC2 single EPU UN1 UC6 single EPU UN1 UC1* single EPU UC2 UN3 single EPU UC2 UO2 double EPU UN3 UC4 single EPU UN3 UHN3 single EPU UC4 UC5 single EPU UC4 UO4 double EPU UC5 UC6 double EPU UC5 UH5 single EPU UC6 UH6 single EPU UC1* UC2* single EPU UC1* UO4* single EPU UC1* UH1* single EPU UC2* UC3* single EPU UC2* UO2* single EPU UC2* UH2* single EPU UO2* UHO2 single EPU UC3* UC4* single EPU UC3* UO3* single EPU UC3* UH3* single EPU UC4* UO4* single EPU UC4* UC5* single EPU UC4* UH4* single EPU UO3* UHO3 single EPU UC5* UO5* single EPU UC5* H5*1 single EPU UC5* H5*2 single EPU UO5* PA single EPU PA O1A double EPU PA O2A single EPU PA O3A single EPU O2A HOA2 single EPU O3A PB single EPU PB O1B double EPU PB O2B single EPU PB O1 single EPU O2B HOB2 single EPU C1 C2 single EPU C1 O5 single EPU C1 O1 single EPU C1 H1 single EPU C2 C3 single EPU C2 N2 single EPU C2 H2 single EPU C3 C4 single EPU C3 O3 single EPU C3 H3 single EPU C4 C5 single EPU C4 O4 single EPU C4 H4 single EPU C5 C6 single EPU C5 O5 single EPU C5 H5 single EPU C6 O6 single EPU C6 H61 single EPU C6 H62 single EPU C7 C8 single EPU C7 N2 single EPU C7 O7 double EPU C8 H81 single EPU C8 H82 single EPU C8 H83 single EPU N2 HN2 single EPU O3 EC2 single EPU O4 HO4 single EPU O6 HO6 single EPU EC1 EC2 single EPU EC1 EO1 double EPU EC1 EO2 single EPU EO2 EHO2 single EPU EC2 EC3 double EPU EC3 HE31 single EPU EC3 HE32 single # data_comp_EQU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EQU C1 C . 0.000 EQU C2 C . 0.000 EQU C3 C . 0.000 EQU C4 C . 0.000 EQU C5 C . 0.000 EQU C6 C . 0.000 EQU C10 C . 0.000 EQU C11 C . 0.000 EQU C12 C . 0.000 EQU C13 C . 0.000 EQU C16 C . 0.000 EQU C17 C . 0.000 EQU C18 C . 0.000 EQU C19 C . 0.000 EQU C24 C . 0.000 EQU C25 C . 0.000 EQU C26 C . 0.000 EQU C27 C . 0.000 EQU O1 O . 0.000 EQU O26 O . 0.000 EQU H2 H . 0.000 EQU H5 H . 0.000 EQU H6 H . 0.000 EQU H10 H . 0.000 EQU H11 H . 0.000 EQU H16 H . 0.000 EQU H181 H . 0.000 EQU H182 H . 0.000 EQU H191 H . 0.000 EQU H192 H . 0.000 EQU H241 H . 0.000 EQU H242 H . 0.000 EQU H251 H . 0.000 EQU H252 H . 0.000 EQU H271 H . 0.000 EQU H272 H . 0.000 EQU H273 H . 0.000 EQU 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 EQU C1 C2 double EQU C1 C6 single EQU C1 O1 single EQU C2 C3 single EQU C2 H2 single EQU C3 C4 double EQU C3 C10 single EQU C4 C5 single EQU C4 C13 single EQU C5 C6 double EQU C5 H5 single EQU C6 H6 single EQU C10 C11 double EQU C10 H10 single EQU C11 C12 single EQU C11 H11 single EQU C12 C13 double EQU C12 C16 single EQU C13 C19 single EQU C16 C17 single EQU C16 C24 single EQU C16 H16 single EQU C17 C18 single EQU C17 C26 single EQU C17 C27 single EQU C18 C19 single EQU C18 H181 single EQU C18 H182 single EQU C19 H191 single EQU C19 H192 single EQU C24 C25 single EQU C24 H241 single EQU C24 H242 single EQU C25 C26 single EQU C25 H251 single EQU C25 H252 single EQU C26 O26 double EQU C27 H271 single EQU C27 H272 single EQU C27 H273 single EQU O1 HO1 single # data_comp_ERG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ERG C1 C . 0.000 ERG C2 C . 0.000 ERG C3 C . 0.000 ERG C4 C . 0.000 ERG C5 C . 0.000 ERG C6 C . 0.000 ERG C7 C . 0.000 ERG C8 C . 0.000 ERG C9 C . 0.000 ERG C10 C . 0.000 ERG C11 C . 0.000 ERG C12 C . 0.000 ERG C13 C . 0.000 ERG C14 C . 0.000 ERG C15 C . 0.000 ERG C16 C . 0.000 ERG C17 C . 0.000 ERG C18 C . 0.000 ERG C19 C . 0.000 ERG C20 C . 0.000 ERG C21 C . 0.000 ERG C22 C . 0.000 ERG C23 C . 0.000 ERG C24 C . 0.000 ERG C25 C . 0.000 ERG C26 C . 0.000 ERG C27 C . 0.000 ERG C28 C . 0.000 ERG O1 O . 0.000 ERG H11 H . 0.000 ERG H12 H . 0.000 ERG H21 H . 0.000 ERG H22 H . 0.000 ERG H3 H . 0.000 ERG H41 H . 0.000 ERG H42 H . 0.000 ERG H6 H . 0.000 ERG H7 H . 0.000 ERG H9 H . 0.000 ERG H111 H . 0.000 ERG H112 H . 0.000 ERG H121 H . 0.000 ERG H122 H . 0.000 ERG H14 H . 0.000 ERG H151 H . 0.000 ERG H152 H . 0.000 ERG H161 H . 0.000 ERG H162 H . 0.000 ERG H17 H . 0.000 ERG H181 H . 0.000 ERG H182 H . 0.000 ERG H183 H . 0.000 ERG H191 H . 0.000 ERG H192 H . 0.000 ERG H193 H . 0.000 ERG H20 H . 0.000 ERG H211 H . 0.000 ERG H212 H . 0.000 ERG H213 H . 0.000 ERG H_22 H . 0.000 ERG H23 H . 0.000 ERG H24 H . 0.000 ERG H25 H . 0.000 ERG H261 H . 0.000 ERG H262 H . 0.000 ERG H263 H . 0.000 ERG H271 H . 0.000 ERG H272 H . 0.000 ERG H273 H . 0.000 ERG H281 H . 0.000 ERG H282 H . 0.000 ERG H283 H . 0.000 ERG 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 ERG C1 C2 single ERG C1 C10 single ERG C1 H11 single ERG C1 H12 single ERG C2 C3 single ERG C2 H21 single ERG C2 H22 single ERG C3 C4 single ERG C3 O1 single ERG C3 H3 single ERG C4 C5 single ERG C4 H41 single ERG C4 H42 single ERG C5 C6 double ERG C5 C10 single ERG C6 C7 single ERG C6 H6 single ERG C7 C8 double ERG C7 H7 single ERG C8 C9 single ERG C8 C14 single ERG C9 C10 single ERG C9 C11 single ERG C9 H9 single ERG C10 C19 single ERG C11 C12 single ERG C11 H111 single ERG C11 H112 single ERG C12 C13 single ERG C12 H121 single ERG C12 H122 single ERG C13 C14 single ERG C13 C17 single ERG C13 C18 single ERG C14 C15 single ERG C14 H14 single ERG C15 C16 single ERG C15 H151 single ERG C15 H152 single ERG C16 C17 single ERG C16 H161 single ERG C16 H162 single ERG C17 C20 single ERG C17 H17 single ERG C18 H181 single ERG C18 H182 single ERG C18 H183 single ERG C19 H191 single ERG C19 H192 single ERG C19 H193 single ERG C20 C21 single ERG C20 C22 single ERG C20 H20 single ERG C21 H211 single ERG C21 H212 single ERG C21 H213 single ERG C22 C23 double ERG C22 H_22 single ERG C23 C24 single ERG C23 H23 single ERG C24 C25 single ERG C24 C28 single ERG C24 H24 single ERG C25 C26 single ERG C25 C27 single ERG C25 H25 single ERG C26 H261 single ERG C26 H262 single ERG C26 H263 single ERG C27 H271 single ERG C27 H272 single ERG C27 H273 single ERG C28 H281 single ERG C28 H282 single ERG C28 H283 single ERG O1 HO1 single # data_comp_ERI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ERI OGL O . 0.000 ERI C1 C . 0.000 ERI C2 C . 0.000 ERI C3 C . 0.000 ERI O3 O . 0.000 ERI CC3 C . 0.000 ERI C4 C . 0.000 ERI O4 O . 0.000 ERI CME C . 0.000 ERI CO4 C . 0.000 ERI OC4 O . 0.000 ERI C5 C . 0.000 ERI O1 O . 0.000 ERI C6 C . 0.000 ERI HOG H . 0.000 ERI H1 H . 0.000 ERI H21 H . 0.000 ERI H22 H . 0.000 ERI HO3 H . 0.000 ERI H31 H . 0.000 ERI H32 H . 0.000 ERI H33 H . 0.000 ERI H4 H . 0.000 ERI H41 H . 0.000 ERI H42 H . 0.000 ERI H43 H . 0.000 ERI H5 H . 0.000 ERI H61 H . 0.000 ERI H62 H . 0.000 ERI H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ERI OGL C1 single ERI OGL HOG single ERI C1 H1 single ERI C1 C2 single ERI C1 O1 single ERI C2 C3 single ERI C2 H21 single ERI C2 H22 single ERI C3 C4 single ERI C3 CC3 single ERI C3 O3 single ERI O3 HO3 single ERI CC3 H31 single ERI CC3 H32 single ERI CC3 H33 single ERI C4 O4 single ERI C4 C5 single ERI C4 H4 single ERI O4 CO4 single ERI CME CO4 single ERI CME H41 single ERI CME H42 single ERI CME H43 single ERI CO4 OC4 double ERI C5 O1 single ERI C5 C6 single ERI C5 H5 single ERI C6 H61 single ERI C6 H62 single ERI C6 H63 single # data_comp_ESO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ESO C1 C . 0.000 ESO C2 C . 0.000 ESO C3 C . 0.000 ESO O3 O . 0.000 ESO P P . 0.000 ESO O1P O . 0.000 ESO O2P O . 0.000 ESO O3P O . 0.000 ESO C4 C . 0.000 ESO C5 C . 0.000 ESO C6 C . 0.000 ESO C7 C . 0.000 ESO C8 C . 0.000 ESO C9 C . 0.000 ESO C10 C . 0.000 ESO C11 C . 0.000 ESO C12 C . 0.000 ESO C13 C . 0.000 ESO C14 C . 0.000 ESO C15 C . 0.000 ESO C16 C . 0.000 ESO C17 C . 0.000 ESO O17 O . 0.000 ESO C18 C . 0.000 ESO H1 H . 0.000 ESO H2 H . 0.000 ESO HOP2 H . 0.000 ESO HOP3 H . 0.000 ESO H4 H . 0.000 ESO H61 H . 0.000 ESO H62 H . 0.000 ESO H71 H . 0.000 ESO H72 H . 0.000 ESO H8 H . 0.000 ESO H9 H . 0.000 ESO H111 H . 0.000 ESO H112 H . 0.000 ESO H121 H . 0.000 ESO H122 H . 0.000 ESO H14 H . 0.000 ESO H151 H . 0.000 ESO H152 H . 0.000 ESO H161 H . 0.000 ESO H162 H . 0.000 ESO H181 H . 0.000 ESO H182 H . 0.000 ESO 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 ESO C1 C2 double ESO C1 C10 single ESO C1 H1 single ESO C2 C3 single ESO C2 H2 single ESO C3 C4 double ESO C3 O3 single ESO O3 P single ESO P O1P double ESO P O2P single ESO P O3P single ESO O2P HOP2 single ESO O3P HOP3 single ESO C4 C5 single ESO C4 H4 single ESO C5 C6 single ESO C5 C10 double ESO C6 C7 single ESO C6 H61 single ESO C6 H62 single ESO C7 C8 single ESO C7 H71 single ESO C7 H72 single ESO C8 C9 single ESO C8 C14 single ESO C8 H8 single ESO C9 C10 single ESO C9 C11 single ESO C9 H9 single ESO C11 C12 single ESO C11 H111 single ESO C11 H112 single ESO C12 C13 single ESO C12 H121 single ESO C12 H122 single ESO C13 C14 single ESO C13 C17 single ESO C13 C18 single ESO C14 C15 single ESO C14 H14 single ESO C15 C16 single ESO C15 H151 single ESO C15 H152 single ESO C16 C17 single ESO C16 H161 single ESO C16 H162 single ESO C17 O17 double ESO C18 H181 single ESO C18 H182 single ESO C18 H183 single # data_comp_ETD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ETD C10 C . 0.000 ETD C11 C . 0.000 ETD H10 H . 0.000 ETD 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 ETD C10 C11 triple ETD C10 H10 single ETD C11 H11 single # data_comp_ETF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ETF C1 C . 0.000 ETF C2 C . 0.000 ETF O O . 0.000 ETF F1 F . 0.000 ETF F2 F . 0.000 ETF F3 F . 0.000 ETF H21 H . 0.000 ETF H22 H . 0.000 ETF 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 ETF C1 C2 single ETF C1 F1 single ETF C1 F2 single ETF C1 F3 single ETF C2 O single ETF C2 H21 single ETF C2 H22 single ETF O HO single # data_comp_ETN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ETN N N . 0.000 ETN C C . 0.000 ETN C1 C . 0.000 ETN C2 C . 0.000 ETN HN H . 0.000 ETN H1 H . 0.000 ETN H2 H . 0.000 ETN H3 H . 0.000 ETN H11 H . 0.000 ETN H12 H . 0.000 ETN H21 H . 0.000 ETN H22 H . 0.000 ETN 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 ETN N C single ETN N C1 single ETN N HN single ETN C H1 single ETN C H2 single ETN C H3 single ETN C1 C2 single ETN C1 H11 single ETN C1 H12 single ETN C2 H21 single ETN C2 H22 single ETN C2 H23 single # data_comp_ETO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ETO CB C . 0.000 ETO CA C . 0.000 ETO O2 O . 0.000 ETO C C . 0.000 ETO O O . 0.000 ETO HB1 H . 0.000 ETO HB2 H . 0.000 ETO HB3 H . 0.000 ETO HA1 H . 0.000 ETO HA2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ETO CB CA single ETO CB HB1 single ETO CB HB2 single ETO CB HB3 single ETO CA O2 single ETO CA HA1 single ETO CA HA2 single ETO O2 C single ETO C O double # data_comp_ETR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ETR C1 C . 0.000 ETR C2 C . 0.000 ETR C3 C . 0.000 ETR C4 C . 0.000 ETR C5 C . 0.000 ETR C6 C . 0.000 ETR C7 C . 0.000 ETR C8 C . 0.000 ETR C9 C . 0.000 ETR C10 C . 0.000 ETR C11 C . 0.000 ETR C12 C . 0.000 ETR C13 C . 0.000 ETR C14 C . 0.000 ETR C15 C . 0.000 ETR O O . 0.000 ETR N N . 0.000 ETR C16 C . 0.000 ETR C17 C . 0.000 ETR C18 C . 0.000 ETR C19 C . 0.000 ETR C20 C . 0.000 ETR C21 C . 0.000 ETR C22 C . 0.000 ETR H21 H . 0.000 ETR H22 H . 0.000 ETR H31 H . 0.000 ETR H32 H . 0.000 ETR H41 H . 0.000 ETR H42 H . 0.000 ETR H7 H . 0.000 ETR H8 H . 0.000 ETR H10 H . 0.000 ETR H11 H . 0.000 ETR H12 H . 0.000 ETR H14 H . 0.000 ETR HN H . 0.000 ETR H161 H . 0.000 ETR H162 H . 0.000 ETR H163 H . 0.000 ETR H171 H . 0.000 ETR H172 H . 0.000 ETR H173 H . 0.000 ETR H181 H . 0.000 ETR H182 H . 0.000 ETR H183 H . 0.000 ETR H191 H . 0.000 ETR H192 H . 0.000 ETR H193 H . 0.000 ETR H201 H . 0.000 ETR H202 H . 0.000 ETR H203 H . 0.000 ETR H211 H . 0.000 ETR H212 H . 0.000 ETR H221 H . 0.000 ETR H222 H . 0.000 ETR H223 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ETR C1 C2 single ETR C1 C6 single ETR C1 C16 single ETR C1 C17 single ETR C2 C3 single ETR C2 H21 single ETR C2 H22 single ETR C3 C4 single ETR C3 H31 single ETR C3 H32 single ETR C4 C5 single ETR C4 H41 single ETR C4 H42 single ETR C5 C6 double ETR C5 C18 single ETR C6 C7 single ETR C7 C8 double ETR C7 H7 single ETR C8 C9 single ETR C8 H8 single ETR C9 C10 double ETR C9 C19 single ETR C10 C11 single ETR C10 H10 single ETR C11 C12 double ETR C11 H11 single ETR C12 C13 single ETR C12 H12 single ETR C13 C14 double ETR C13 C20 single ETR C14 C15 single ETR C14 H14 single ETR C15 O double ETR C15 N single ETR N C21 single ETR N HN single ETR C16 H161 single ETR C16 H162 single ETR C16 H163 single ETR C17 H171 single ETR C17 H172 single ETR C17 H173 single ETR C18 H181 single ETR C18 H182 single ETR C18 H183 single ETR C19 H191 single ETR C19 H192 single ETR C19 H193 single ETR C20 H201 single ETR C20 H202 single ETR C20 H203 single ETR C21 C22 single ETR C21 H211 single ETR C21 H212 single ETR C22 H221 single ETR C22 H222 single ETR C22 H223 single # data_comp_ETS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ETS S1 S . 0.000 ETS C2 C . 0.000 ETS C3 C . 0.000 ETS C4 C . 0.000 ETS C5 C . 0.000 ETS C6 C . 0.000 ETS C7 C . 0.000 ETS S8 S . 0.000 ETS C9 C . 0.000 ETS S10 S . 0.000 ETS O11 O . 0.000 ETS O12 O . 0.000 ETS N13 N . 0.000 ETS N14 N . 0.000 ETS C15 C . 0.000 ETS O16 O . 0.000 ETS O17 O . 0.000 ETS C18 C . 0.000 ETS C19 C . 0.000 ETS H3 H . 0.000 ETS H5 H . 0.000 ETS H61 H . 0.000 ETS H62 H . 0.000 ETS H7 H . 0.000 ETS HN31 H . 0.000 ETS HN32 H . 0.000 ETS HN4 H . 0.000 ETS H151 H . 0.000 ETS H152 H . 0.000 ETS H153 H . 0.000 ETS H181 H . 0.000 ETS H182 H . 0.000 ETS H191 H . 0.000 ETS H192 H . 0.000 ETS H193 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ETS S1 C2 single ETS S1 C9 single ETS C2 C3 double ETS C2 S10 single ETS C3 C4 single ETS C3 H3 single ETS C4 C5 single ETS C4 C9 double ETS C5 C6 single ETS C5 N14 single ETS C5 H5 single ETS C6 C7 single ETS C6 H61 single ETS C6 H62 single ETS C7 S8 single ETS C7 C15 single ETS C7 H7 single ETS S8 C9 single ETS S8 O16 double ETS S8 O17 double ETS S10 O11 double ETS S10 O12 double ETS S10 N13 single ETS N13 HN31 single ETS N13 HN32 single ETS N14 C18 single ETS N14 HN4 single ETS C15 H151 single ETS C15 H152 single ETS C15 H153 single ETS C18 C19 single ETS C18 H181 single ETS C18 H182 single ETS C19 H191 single ETS C19 H192 single ETS C19 H193 single # data_comp_EUG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EUG C1 C . 0.000 EUG C2 C . 0.000 EUG C3 C . 0.000 EUG C4 C . 0.000 EUG C5 C . 0.000 EUG C6 C . 0.000 EUG C7 C . 0.000 EUG C8 C . 0.000 EUG C9 C . 0.000 EUG O3 O . 0.000 EUG O4 O . 0.000 EUG H2 H . 0.000 EUG H5 H . 0.000 EUG H6 H . 0.000 EUG H7 H . 0.000 EUG H81 H . 0.000 EUG H82 H . 0.000 EUG H91 H . 0.000 EUG H92 H . 0.000 EUG H93 H . 0.000 EUG 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 EUG C1 C2 double EUG C1 C6 single EUG C1 C7 single EUG C2 C3 single EUG C2 H2 single EUG C3 C4 double EUG C3 O3 single EUG C4 C5 single EUG C4 O4 single EUG C5 C6 double EUG C5 H5 single EUG C6 H6 single EUG C7 C8 double EUG C7 H7 single EUG C8 H81 single EUG C8 H82 single EUG C9 O3 single EUG C9 H91 single EUG C9 H92 single EUG C9 H93 single EUG O4 HO4 single # data_comp_EYS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EYS N N . 1.000 EYS CA C . 0.000 EYS CB C . 0.000 EYS SE SE . 0.000 EYS SG S . 0.000 EYS C C . 0.000 EYS O O . 0.000 EYS H3 H . 0.000 EYS H2 H . 0.000 EYS H1 H . 0.000 EYS HA H . 0.000 EYS HB2 H . 0.000 EYS HB1 H . 0.000 EYS HE H . 0.000 EYS H H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type EYS N CA single EYS N H3 single EYS N H2 single EYS N H1 single EYS CA CB single EYS CA C single EYS CA HA single EYS CB SG single EYS CB HB2 single EYS CB HB1 single EYS SE SG single EYS SE HE single EYS C O double EYS C H single # data_comp_F43 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge F43 NI NI . 0.000 F43 N_A N . 0.000 F43 CHA C . 0.000 F43 C1A C . 0.000 F43 C2A C . 0.000 F43 C3A C . 0.000 F43 C4A C . 0.000 F43 C5A C . 0.000 F43 C6A C . 0.000 F43 O7A O . 0.000 F43 N8A N . 0.000 F43 C9A C . 0.000 F43 CAA C . 0.000 F43 CBA C . 0.000 F43 CCA C . 0.000 F43 ODA O . 0.000 F43 OEA O . 0.000 F43 N_B N . 0.000 F43 CHB C . 0.000 F43 C1B C . 0.000 F43 C2B C . 0.000 F43 C3B C . 0.000 F43 C4B C . 0.000 F43 N5B N . 0.000 F43 C6B C . 0.000 F43 O7B O . 0.000 F43 C8B C . 0.000 F43 C9B C . 0.000 F43 CAB C . 0.000 F43 CBB C . 0.000 F43 CCB C . 0.000 F43 ODB O . 0.000 F43 OEB O . 0.000 F43 N_C N . 0.000 F43 CHC C . 0.000 F43 C1C C . 0.000 F43 C2C C . 0.000 F43 C3C C . 0.000 F43 C4C C . 0.000 F43 C5C C . 0.000 F43 C6C C . 0.000 F43 O7C O . 0.000 F43 O8C O . 0.000 F43 C8C C . 0.000 F43 C9C C . 0.000 F43 CAC C . 0.000 F43 OBC O . 0.000 F43 OCC O . 0.000 F43 N_D N . 0.000 F43 CHD C . 0.000 F43 C1D C . 0.000 F43 C2D C . 0.000 F43 C3D C . 0.000 F43 C4D C . 0.000 F43 C5D C . 0.000 F43 C6D C . 0.000 F43 C7D C . 0.000 F43 O8D O . 0.000 F43 C9D C . 0.000 F43 CAD C . 0.000 F43 OBD O . 0.000 F43 OCD O . 0.000 F43 HHA1 H . 0.000 F43 HHA2 H . 0.000 F43 H3A H . 0.000 F43 H4A H . 0.000 F43 H5A1 H . 0.000 F43 H5A2 H . 0.000 F43 HN81 H . 0.000 F43 HN82 H . 0.000 F43 H9A1 H . 0.000 F43 H9A2 H . 0.000 F43 H9A3 H . 0.000 F43 HAA1 H . 0.000 F43 HAA2 H . 0.000 F43 HBA1 H . 0.000 F43 HBA2 H . 0.000 F43 HOA H . 0.000 F43 HHB1 H . 0.000 F43 HHB2 H . 0.000 F43 H3B H . 0.000 F43 H4B H . 0.000 F43 HN5 H . 0.000 F43 H8B1 H . 0.000 F43 H8B2 H . 0.000 F43 H9B1 H . 0.000 F43 H9B2 H . 0.000 F43 H9B3 H . 0.000 F43 HAB1 H . 0.000 F43 HAB2 H . 0.000 F43 HBB1 H . 0.000 F43 HBB2 H . 0.000 F43 HOB H . 0.000 F43 HHC H . 0.000 F43 H2C H . 0.000 F43 H3C H . 0.000 F43 H5C1 H . 0.000 F43 H5C2 H . 0.000 F43 HO7 H . 0.000 F43 H8C1 H . 0.000 F43 H8C2 H . 0.000 F43 H9C1 H . 0.000 F43 H9C2 H . 0.000 F43 HOC H . 0.000 F43 H5D1 H . 0.000 F43 H5D2 H . 0.000 F43 H6D1 H . 0.000 F43 H6D2 H . 0.000 F43 H9D1 H . 0.000 F43 H9D2 H . 0.000 F43 HOD H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type F43 NI N_A single F43 NI N_B single F43 NI N_C single F43 NI N_D single F43 N_A C1A double F43 N_A C4A single F43 CHA C1A single F43 CHA C4D single F43 CHA HHA1 single F43 CHA HHA2 single F43 C1A C2A single F43 C2A C3A single F43 C2A C5A single F43 C2A C9A single F43 C3A C4A single F43 C3A CAA single F43 C3A H3A single F43 C4A CHB single F43 C4A H4A single F43 C5A C6A single F43 C5A H5A1 single F43 C5A H5A2 single F43 C6A O7A double F43 C6A N8A single F43 N8A HN81 single F43 N8A HN82 single F43 C9A H9A1 single F43 C9A H9A2 single F43 C9A H9A3 single F43 CAA CBA single F43 CAA HAA1 single F43 CAA HAA2 single F43 CBA CCA single F43 CBA HBA1 single F43 CBA HBA2 single F43 CCA ODA single F43 CCA OEA double F43 ODA HOA single F43 N_B C1B single F43 N_B C4B single F43 CHB C1B single F43 CHB HHB1 single F43 CHB HHB2 single F43 C1B C2B single F43 C1B N5B single F43 C2B C3B single F43 C2B C8B single F43 C2B C9B single F43 C3B C4B single F43 C3B CAB single F43 C3B H3B single F43 C4B CHC single F43 C4B H4B single F43 N5B C6B single F43 N5B HN5 single F43 C6B O7B double F43 C6B C8B single F43 C8B H8B1 single F43 C8B H8B2 single F43 C9B H9B1 single F43 C9B H9B2 single F43 C9B H9B3 single F43 CAB CBB single F43 CAB HAB1 single F43 CAB HAB2 single F43 CBB CCB single F43 CBB HBB1 single F43 CBB HBB2 single F43 CCB ODB single F43 CCB OEB double F43 ODB HOB single F43 N_C C1C single F43 N_C C4C single F43 CHC C1C double F43 CHC HHC single F43 C1C C2C single F43 C2C C3C single F43 C2C C5C single F43 C2C H2C single F43 C3C C4C single F43 C3C C8C single F43 C3C H3C single F43 C4C CHD double F43 C5C C6C single F43 C5C H5C1 single F43 C5C H5C2 single F43 C6C O7C single F43 C6C O8C double F43 O7C HO7 single F43 C8C C9C single F43 C8C H8C1 single F43 C8C H8C2 single F43 C9C CAC single F43 C9C H9C1 single F43 C9C H9C2 single F43 CAC OBC double F43 CAC OCC single F43 OCC HOC single F43 N_D C1D single F43 N_D C4D single F43 CHD C1D single F43 CHD C7D single F43 C1D C2D double F43 C2D C3D single F43 C2D C5D single F43 C3D C4D double F43 C3D C9D single F43 C5D C6D single F43 C5D H5D1 single F43 C5D H5D2 single F43 C6D C7D single F43 C6D H6D1 single F43 C6D H6D2 single F43 C7D O8D double F43 C9D CAD single F43 C9D H9D1 single F43 C9D H9D2 single F43 CAD OBD double F43 CAD OCD single F43 OCD HOD single # data_comp_F89 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge F89 C1 C . 0.000 F89 O1A O . 0.000 F89 N2 N . 0.000 F89 C3 C . 0.000 F89 C3M C . 0.000 F89 N4 N . 0.000 F89 C4A C . 0.000 F89 C5 C . 0.000 F89 C6 C . 0.000 F89 C6A C . 0.000 F89 C7 C . 0.000 F89 C8 C . 0.000 F89 C9 C . 0.000 F89 C10 C . 0.000 F89 C1B C . 0.000 F89 C1A C . 0.000 F89 C11 C . 0.000 F89 N12 N . 0.000 F89 C13 C . 0.000 F89 C14 C . 0.000 F89 C15 C . 0.000 F89 C16 C . 0.000 F89 C17 C . 0.000 F89 C18 C . 0.000 F89 C19 C . 0.000 F89 C C . 0.000 F89 O O . 0.000 F89 N N . 0.000 F89 CA C . 0.000 F89 CT C . 0.000 F89 O1 O . 0.000 F89 O2 O . 0.000 F89 CB C . 0.000 F89 CG C . 0.000 F89 CD C . 0.000 F89 OE1 O . 0.000 F89 OE2 O . 0.000 F89 HN2 H . 0.000 F89 H3M1 H . 0.000 F89 H3M2 H . 0.000 F89 H3M3 H . 0.000 F89 H5 H . 0.000 F89 H6 H . 0.000 F89 H7 H . 0.000 F89 H8 H . 0.000 F89 H10 H . 0.000 F89 H111 H . 0.000 F89 H112 H . 0.000 F89 HN12 H . 0.000 F89 H14 H . 0.000 F89 H17 H . 0.000 F89 H18 H . 0.000 F89 H191 H . 0.000 F89 H192 H . 0.000 F89 HA H . 0.000 F89 HO2 H . 0.000 F89 HB1 H . 0.000 F89 HB2 H . 0.000 F89 HG1 H . 0.000 F89 HG2 H . 0.000 F89 HOE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type F89 C1 N2 single F89 C1 C1A single F89 C1 O1A double F89 N2 C3 single F89 N2 HN2 single F89 C3 N4 double F89 C3 C3M single F89 C3M H3M1 single F89 C3M H3M2 single F89 C3M H3M3 single F89 N4 C4A single F89 C4A C5 double F89 C4A C1A single F89 C5 C6 single F89 C5 H5 single F89 C6 C6A double F89 C6 H6 single F89 C6A C7 single F89 C6A C1B single F89 C7 C8 double F89 C7 H7 single F89 C8 C9 single F89 C8 H8 single F89 C9 C10 double F89 C9 C11 single F89 C10 C1B single F89 C10 H10 single F89 C1B C1A double F89 C11 N12 single F89 C11 H111 single F89 C11 H112 single F89 N12 C13 single F89 N12 HN12 single F89 C13 C14 double F89 C13 C18 single F89 C14 C15 single F89 C14 H14 single F89 C15 C16 double F89 C15 C19 single F89 C16 C17 single F89 C16 C single F89 C17 C18 double F89 C17 H17 single F89 C18 H18 single F89 C19 N single F89 C19 H191 single F89 C19 H192 single F89 C N single F89 C O double F89 N CA single F89 CA CB single F89 CA CT single F89 CA HA single F89 CT O1 double F89 CT O2 single F89 O2 HO2 single F89 CB CG single F89 CB HB1 single F89 CB HB2 single F89 CG CD single F89 CG HG1 single F89 CG HG2 single F89 CD OE1 double F89 CD OE2 single F89 OE2 HOE2 single # data_comp_FAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAA AP P . 0.000 FAA AO1 O . 0.000 FAA AO2 O . 0.000 FAA AO5* O . 0.000 FAA AC5* C . 0.000 FAA AC4* C . 0.000 FAA AO4* O . 0.000 FAA AC3* C . 0.000 FAA AO3* O . 0.000 FAA AC2* C . 0.000 FAA AO2* O . 0.000 FAA AC1* C . 0.000 FAA AN9 N . 0.000 FAA AC8 C . 0.000 FAA AN7 N . 0.000 FAA AC5 C . 0.000 FAA AC6 C . 0.000 FAA AN6 N . 0.000 FAA AN1 N . 0.000 FAA AC2 C . 0.000 FAA AN3 N . 0.000 FAA AC4 C . 0.000 FAA N1 N . 0.000 FAA C2 C . 0.000 FAA O2 O . 0.000 FAA N3 N . 0.000 FAA C4 C . 0.000 FAA O4 O . 0.000 FAA C4A C . 0.000 FAA N5 N . 1.000 FAA C5A C . 0.000 FAA C6 C . 0.000 FAA C7 C . 0.000 FAA C7M C . 0.000 FAA C8 C . 0.000 FAA C8M C . 0.000 FAA C9 C . 0.000 FAA C9A C . 0.000 FAA N10 N . 0.000 FAA C10 C . 0.000 FAA C1* C . 0.000 FAA C2* C . 0.000 FAA O2* O . 0.000 FAA C3* C . 0.000 FAA O3* O . 0.000 FAA C4* C . 0.000 FAA O4* O . 0.000 FAA C5* C . 0.000 FAA O5* O . 0.000 FAA P P . 0.000 FAA O1P O . 0.000 FAA O2P O . -1.000 FAA O3P O . 0.000 FAA C7P C . 0.000 FAA C1P C . 0.000 FAA C2P C . 0.000 FAA C3P C . 0.000 FAA C4P C . 0.000 FAA O4P O . 0.000 FAA C5P C . 0.000 FAA C6P C . 0.000 FAA HOA2 H . 0.000 FAA AH51 H . 0.000 FAA AH52 H . 0.000 FAA AH4* H . 0.000 FAA AH3* H . 0.000 FAA AHO3 H . 0.000 FAA AH2* H . 0.000 FAA AHO2 H . 0.000 FAA AH1* H . 0.000 FAA AH8 H . 0.000 FAA AH61 H . 0.000 FAA AH62 H . 0.000 FAA AH2 H . 0.000 FAA HN3 H . 0.000 FAA H6 H . 0.000 FAA HM71 H . 0.000 FAA HM72 H . 0.000 FAA HM73 H . 0.000 FAA HM81 H . 0.000 FAA HM82 H . 0.000 FAA HM83 H . 0.000 FAA H9 H . 0.000 FAA H1*1 H . 0.000 FAA H1*2 H . 0.000 FAA H2* H . 0.000 FAA HO2* H . 0.000 FAA H3* H . 0.000 FAA HO3* H . 0.000 FAA H4* H . 0.000 FAA HO4* H . 0.000 FAA H5*1 H . 0.000 FAA H5*2 H . 0.000 FAA H7P1 H . 0.000 FAA H7P2 H . 0.000 FAA H2P H . 0.000 FAA H3P H . 0.000 FAA HOP4 H . 0.000 FAA H5P H . 0.000 FAA H6P H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FAA AP AO1 double FAA AP AO2 single FAA AP AO5* single FAA AP O3P single FAA AO2 HOA2 single FAA AO5* AC5* single FAA AC5* AC4* single FAA AC5* AH51 single FAA AC5* AH52 single FAA AC4* AO4* single FAA AC4* AC3* single FAA AC4* AH4* single FAA AO4* AC1* single FAA AC3* AO3* single FAA AC3* AC2* single FAA AC3* AH3* single FAA AO3* AHO3 single FAA AC2* AO2* single FAA AC2* AC1* single FAA AC2* AH2* single FAA AO2* AHO2 single FAA AC1* AN9 single FAA AC1* AH1* single FAA AN9 AC8 single FAA AN9 AC4 single FAA AC8 AN7 double FAA AC8 AH8 single FAA AN7 AC5 single FAA AC5 AC6 single FAA AC5 AC4 double FAA AC6 AN6 single FAA AC6 AN1 double FAA AN6 AH61 single FAA AN6 AH62 single FAA AN1 AC2 single FAA AC2 AN3 double FAA AC2 AH2 single FAA AN3 AC4 single FAA N1 C2 single FAA N1 C10 double FAA C2 O2 double FAA C2 N3 single FAA N3 C4 single FAA N3 HN3 single FAA C4 O4 double FAA C4 C4A single FAA C4A N5 double FAA C4A C10 single FAA N5 C5A single FAA N5 C7P single FAA C5A C6 double FAA C5A C9A single FAA C6 C7 single FAA C6 H6 single FAA C7 C7M single FAA C7 C8 double FAA C7M HM71 single FAA C7M HM72 single FAA C7M HM73 single FAA C8 C8M single FAA C8 C9 single FAA C8M HM81 single FAA C8M HM82 single FAA C8M HM83 single FAA C9 C9A double FAA C9 H9 single FAA C9A N10 single FAA N10 C10 single FAA N10 C1* single FAA C1* C2* single FAA C1* H1*1 single FAA C1* H1*2 single FAA C2* O2* single FAA C2* C3* single FAA C2* H2* single FAA O2* HO2* single FAA C3* O3* single FAA C3* C4* single FAA C3* H3* single FAA O3* HO3* single FAA C4* O4* single FAA C4* C5* single FAA C4* H4* single FAA O4* HO4* single FAA C5* O5* single FAA C5* H5*1 single FAA C5* H5*2 single FAA O5* P single FAA P O1P double FAA P O2P single FAA P O3P single FAA C7P C1P single FAA C7P H7P1 single FAA C7P H7P2 single FAA C1P C2P double FAA C1P C6P single FAA C2P C3P single FAA C2P H2P single FAA C3P C4P double FAA C3P H3P single FAA C4P C5P single FAA C4P O4P single FAA O4P HOP4 single FAA C5P C6P double FAA C5P H5P single FAA C6P H6P single # data_comp_FAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAB AP P . 0.000 FAB AO1 O . 0.000 FAB AO2 O . 0.000 FAB AO5* O . 0.000 FAB AC5* C . 0.000 FAB AC4* C . 0.000 FAB AO4* O . 0.000 FAB AC3* C . 0.000 FAB AO3* O . 0.000 FAB AC2* C . 0.000 FAB AO2* O . 0.000 FAB AC1* C . 0.000 FAB AN9 N . 0.000 FAB AC8 C . 0.000 FAB AN7 N . 0.000 FAB AC5 C . 0.000 FAB AC6 C . 0.000 FAB AN6 N . 0.000 FAB AN1 N . 0.000 FAB AC2 C . 0.000 FAB AN3 N . 0.000 FAB AC4 C . 0.000 FAB N1 N . 0.000 FAB C2 C . 0.000 FAB O2 O . 0.000 FAB N3 N . 0.000 FAB C4 C . 0.000 FAB O4 O . 0.000 FAB C4A C . 0.000 FAB N5 N . 1.000 FAB C5A C . 0.000 FAB C6 C . 0.000 FAB C7 C . 0.000 FAB C7M C . 0.000 FAB C8 C . 0.000 FAB C8M C . 0.000 FAB C9 C . 0.000 FAB C9A C . 0.000 FAB N10 N . 0.000 FAB C10 C . 0.000 FAB C1* C . 0.000 FAB C2* C . 0.000 FAB O2* O . 0.000 FAB C3* C . 0.000 FAB O3* O . 0.000 FAB C4* C . 0.000 FAB O4* O . 0.000 FAB C5* C . 0.000 FAB O5* O . 0.000 FAB P P . 0.000 FAB O1P O . 0.000 FAB O2P O . -1.000 FAB O3P O . 0.000 FAB 'C2'' C . 0.000 FAB 'O3'' O . 0.000 FAB 'C3'' C . 0.000 FAB 'C4'' C . 0.000 FAB 'C5'' C . 0.000 FAB HOA2 H . 0.000 FAB AH51 H . 0.000 FAB AH52 H . 0.000 FAB AH4* H . 0.000 FAB AH3* H . 0.000 FAB AHO3 H . 0.000 FAB AH2* H . 0.000 FAB AHO2 H . 0.000 FAB AH1* H . 0.000 FAB AH8 H . 0.000 FAB AH61 H . 0.000 FAB AH62 H . 0.000 FAB AH2 H . 0.000 FAB HN3 H . 0.000 FAB H6 H . 0.000 FAB HM71 H . 0.000 FAB HM72 H . 0.000 FAB HM73 H . 0.000 FAB HM81 H . 0.000 FAB HM82 H . 0.000 FAB HM83 H . 0.000 FAB H9 H . 0.000 FAB H1*1 H . 0.000 FAB H1*2 H . 0.000 FAB H2* H . 0.000 FAB HO2* H . 0.000 FAB H3* H . 0.000 FAB HO3* H . 0.000 FAB H4* H . 0.000 FAB HO4* H . 0.000 FAB H5*1 H . 0.000 FAB H5*2 H . 0.000 FAB 'H3'' H . 0.000 FAB 'H4'1' H . 0.000 FAB 'H4'2' H . 0.000 FAB 'H4'3' H . 0.000 FAB 'H5'1' H . 0.000 FAB 'H5'2' H . 0.000 FAB 'H5'3' 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 FAB AP AO1 double FAB AP AO2 single FAB AP AO5* single FAB AP O3P single FAB AO2 HOA2 single FAB AO5* AC5* single FAB AC5* AC4* single FAB AC5* AH51 single FAB AC5* AH52 single FAB AC4* AO4* single FAB AC4* AC3* single FAB AC4* AH4* single FAB AO4* AC1* single FAB AC3* AO3* single FAB AC3* AC2* single FAB AC3* AH3* single FAB AO3* AHO3 single FAB AC2* AO2* single FAB AC2* AC1* single FAB AC2* AH2* single FAB AO2* AHO2 single FAB AC1* AN9 single FAB AC1* AH1* single FAB AN9 AC8 single FAB AN9 AC4 single FAB AC8 AN7 double FAB AC8 AH8 single FAB AN7 AC5 single FAB AC5 AC6 single FAB AC5 AC4 double FAB AC6 AN6 single FAB AC6 AN1 double FAB AN6 AH61 single FAB AN6 AH62 single FAB AN1 AC2 single FAB AC2 AN3 double FAB AC2 AH2 single FAB AN3 AC4 single FAB N1 C2 single FAB N1 C10 double FAB C2 O2 double FAB C2 N3 single FAB N3 C4 single FAB N3 HN3 single FAB C4 O4 double FAB C4 C4A single FAB C4A N5 double FAB C4A C10 single FAB N5 C5A single FAB N5 'C2'' single FAB C5A C6 double FAB C5A C9A single FAB C6 C7 single FAB C6 H6 single FAB C7 C7M single FAB C7 C8 double FAB C7M HM71 single FAB C7M HM72 single FAB C7M HM73 single FAB C8 C8M single FAB C8 C9 single FAB C8M HM81 single FAB C8M HM82 single FAB C8M HM83 single FAB C9 C9A double FAB C9 H9 single FAB C9A N10 single FAB N10 C10 single FAB N10 C1* single FAB C1* C2* single FAB C1* H1*1 single FAB C1* H1*2 single FAB C2* O2* single FAB C2* C3* single FAB C2* H2* single FAB O2* HO2* single FAB C3* O3* single FAB C3* C4* single FAB C3* H3* single FAB O3* HO3* single FAB C4* O4* single FAB C4* C5* single FAB C4* H4* single FAB O4* HO4* single FAB C5* O5* single FAB C5* H5*1 single FAB C5* H5*2 single FAB O5* P single FAB P O1P double FAB P O2P single FAB P O3P single FAB 'C2'' 'C3'' single FAB 'C2'' 'O3'' double FAB 'C3'' 'C4'' single FAB 'C3'' 'C5'' single FAB 'C3'' 'H3'' single FAB 'C4'' 'H4'1' single FAB 'C4'' 'H4'2' single FAB 'C4'' 'H4'3' single FAB 'C5'' 'H5'1' single FAB 'C5'' 'H5'2' single FAB 'C5'' 'H5'3' single # data_comp_FAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAC C C . 0.000 FAC O1 O . 0.000 FAC O2 O . 0.000 FAC C1 C . 0.000 FAC C2 C . 0.000 FAC F1 F . 0.000 FAC F2 F . 0.000 FAC F3 F . 0.000 FAC F4 F . 0.000 FAC F5 F . 0.000 FAC F6 F . 0.000 FAC H1 H . 0.000 FAC 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 FAC C O1 single FAC C O2 single FAC C C1 single FAC C C2 single FAC O1 H1 single FAC O2 H2 single FAC C1 F1 single FAC C1 F2 single FAC C1 F3 single FAC C2 F4 single FAC C2 F5 single FAC C2 F6 single # data_comp_FAG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAG C3A C . 0.000 FAG C3 C . 0.000 FAG C2A C . 0.000 FAG C1 C . 0.000 FAG O1 O . 0.000 FAG P P . 0.000 FAG O1P O . 0.000 FAG O2P O . 0.000 FAG O5* O . 0.000 FAG C5* C . 0.000 FAG C4* C . 0.000 FAG O4* O . 0.000 FAG C1* C . 0.000 FAG N9 N . 0.000 FAG C4 C . 0.000 FAG N3 N . 0.000 FAG C2 C . 0.000 FAG N2 N . 0.000 FAG N1 N . 0.000 FAG C6 C . 0.000 FAG O6 O . 0.000 FAG C5 C . 0.000 FAG N7 N . 0.000 FAG C8 C . 0.000 FAG O8 O . 0.000 FAG C2* C . 0.000 FAG C3* C . 0.000 FAG O3* O . 0.000 FAG C8A C . 0.000 FAG C9 C . 0.000 FAG O9 O . 0.000 FAG C9A C . 0.000 FAG C9B C . 0.000 FAG O7 O . 0.000 FAG C6A C . 0.000 FAG O6A O . 0.000 FAG C5M C . 0.000 FAG C5B C . 0.000 FAG C4B C . 0.000 FAG O4 O . 0.000 FAG CM C . 0.000 FAG C4A C . 0.000 FAG AC10 C . 0.000 FAG O10 O . 0.000 FAG C11 C . 0.000 FAG O11 O . 0.000 FAG AC11 C . 0.000 FAG H1 H . 0.000 FAG H5B H . 0.000 FAG H31 H . 0.000 FAG H32 H . 0.000 FAG H2A1 H . 0.000 FAG H2A2 H . 0.000 FAG HOP2 H . 0.000 FAG H5*1 H . 0.000 FAG H5*2 H . 0.000 FAG H4* H . 0.000 FAG H1* H . 0.000 FAG HN9 H . 0.000 FAG HN21 H . 0.000 FAG HN22 H . 0.000 FAG H8 H . 0.000 FAG H2*1 H . 0.000 FAG H2*2 H . 0.000 FAG H3* H . 0.000 FAG HO3* H . 0.000 FAG H8A H . 0.000 FAG H9 H . 0.000 FAG HO9 H . 0.000 FAG H9A H . 0.000 FAG H6A H . 0.000 FAG HM1 H . 0.000 FAG HM2 H . 0.000 FAG 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 FAG C3A C3 single FAG C3A C4A single FAG C3A AC11 double FAG C3 C2A single FAG C3 H31 single FAG C3 H32 single FAG C2A C1 single FAG C2A H2A1 single FAG C2A H2A2 single FAG C1 O1 double FAG C1 AC11 single FAG P O1P double FAG P O2P single FAG P O5* single FAG O2P HOP2 single FAG O5* C5* single FAG C5* C4* single FAG C5* H5*1 single FAG C5* H5*2 single FAG C4* O4* single FAG C4* C3* single FAG C4* H4* single FAG O4* C1* single FAG C1* N9 single FAG C1* C2* single FAG C1* H1* single FAG N9 C4 single FAG N9 HN9 single FAG C4 N3 single FAG C4 C5 double FAG N3 C2 double FAG C2 N2 single FAG C2 N1 single FAG N2 HN21 single FAG N2 HN22 single FAG N1 C6 single FAG N1 H1 single FAG C6 O6 double FAG C6 C5 single FAG C5 N7 single FAG N7 C8 single FAG N7 C8A single FAG C8 O8 double FAG C8 H8 single FAG C2* C3* single FAG C2* H2*1 single FAG C2* H2*2 single FAG C3* O3* single FAG C3* H3* single FAG O3* HO3* single FAG C8A C9 single FAG C8A O7 single FAG C8A H8A single FAG C9 O9 single FAG C9 C9A single FAG C9 H9 single FAG O9 HO9 single FAG C9A C9B single FAG C9A C6A single FAG C9A H9A single FAG C9B C5M double FAG C9B AC10 single FAG O7 C6A single FAG C6A O6A single FAG C6A H6A single FAG O6A C5M single FAG C5M C5B single FAG C5B C4B double FAG C5B H5B single FAG C4B O4 single FAG C4B C4A single FAG O4 CM single FAG CM HM1 single FAG CM HM2 single FAG CM HM3 single FAG C4A AC10 double FAG AC10 O10 single FAG O10 C11 single FAG C11 O11 double FAG C11 AC11 single # data_comp_FAM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAM AN1 N . 0.000 FAM AC2 C . 0.000 FAM AN3 N . 0.000 FAM AC4 C . 0.000 FAM AC5 C . 0.000 FAM AC6 C . 0.000 FAM AN6 N . 0.000 FAM AN7 N . 0.000 FAM AC8 C . 0.000 FAM AN9 N . 0.000 FAM AC1* C . 0.000 FAM AC2* C . 0.000 FAM AO2* O . 0.000 FAM AC3* C . 0.000 FAM AO3* O . 0.000 FAM AP3* P . 0.000 FAM AO7 O . 0.000 FAM AO8 O . 0.000 FAM AO9 O . 0.000 FAM AC4* C . 0.000 FAM AO4* O . 0.000 FAM AC5* C . 0.000 FAM AO5* O . 0.000 FAM AP1 P . 0.000 FAM AO1 O . 0.000 FAM AO2 O . 0.000 FAM AO3 O . 0.000 FAM AP2 P . 0.000 FAM AO4 O . 0.000 FAM AO5 O . 0.000 FAM AO6 O . 0.000 FAM PC11 C . 0.000 FAM PC12 C . 0.000 FAM PC13 C . 0.000 FAM PC14 C . 0.000 FAM PC10 C . 0.000 FAM PO10 O . 0.000 FAM PC9 C . 0.000 FAM PO9 O . 0.000 FAM PN8 N . 0.000 FAM PC7 C . 0.000 FAM PC6 C . 0.000 FAM PC5 C . 0.000 FAM PO5 O . 0.000 FAM PN4 N . 0.000 FAM PC3 C . 0.000 FAM PC2 C . 0.000 FAM C1 C . 0.000 FAM F1 F . 0.000 FAM C2 C . 0.000 FAM O2 O . 0.000 FAM N2 N . 0.000 FAM AH2 H . 0.000 FAM AH61 H . 0.000 FAM AH62 H . 0.000 FAM AH8 H . 0.000 FAM AH1* H . 0.000 FAM AH2* H . 0.000 FAM AHO2 H . 0.000 FAM AH3* H . 0.000 FAM HOA8 H . 0.000 FAM HOA9 H . 0.000 FAM AH4* H . 0.000 FAM AH51 H . 0.000 FAM AH52 H . 0.000 FAM HOA2 H . 0.000 FAM HOA5 H . 0.000 FAM H121 H . 0.000 FAM H122 H . 0.000 FAM H131 H . 0.000 FAM H132 H . 0.000 FAM H133 H . 0.000 FAM H141 H . 0.000 FAM H142 H . 0.000 FAM H143 H . 0.000 FAM H10 H . 0.000 FAM HO1 H . 0.000 FAM HN8 H . 0.000 FAM H71 H . 0.000 FAM H72 H . 0.000 FAM H61 H . 0.000 FAM H62 H . 0.000 FAM HN4 H . 0.000 FAM H31 H . 0.000 FAM H32 H . 0.000 FAM H21 H . 0.000 FAM H22 H . 0.000 FAM H1 H . 0.000 FAM HN21 H . 0.000 FAM 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 FAM AN1 AC2 single FAM AN1 AC6 double FAM AC2 AN3 double FAM AC2 AH2 single FAM AN3 AC4 single FAM AC4 AC5 double FAM AC4 AN9 single FAM AC5 AC6 single FAM AC5 AN7 single FAM AC6 AN6 single FAM AN6 AH61 single FAM AN6 AH62 single FAM AN7 AC8 double FAM AC8 AN9 single FAM AC8 AH8 single FAM AN9 AC1* single FAM AC1* AC2* single FAM AC1* AO4* single FAM AC1* AH1* single FAM AC2* AC3* single FAM AC2* AO2* single FAM AC2* AH2* single FAM AO2* AHO2 single FAM AC3* AC4* single FAM AC3* AO3* single FAM AC3* AH3* single FAM AO3* AP3* single FAM AP3* AO7 double FAM AP3* AO8 single FAM AP3* AO9 single FAM AO8 HOA8 single FAM AO9 HOA9 single FAM AC4* AC5* single FAM AC4* AO4* single FAM AC4* AH4* single FAM AC5* AO5* single FAM AC5* AH51 single FAM AC5* AH52 single FAM AO5* AP1 single FAM AP1 AO1 double FAM AP1 AO2 single FAM AP1 AO3 single FAM AO2 HOA2 single FAM AO3 AP2 single FAM AP2 AO4 double FAM AP2 AO5 single FAM AP2 AO6 single FAM AO5 HOA5 single FAM AO6 PC12 single FAM PC11 PC10 single FAM PC11 PC12 single FAM PC11 PC13 single FAM PC11 PC14 single FAM PC12 H121 single FAM PC12 H122 single FAM PC13 H131 single FAM PC13 H132 single FAM PC13 H133 single FAM PC14 H141 single FAM PC14 H142 single FAM PC14 H143 single FAM PC10 PC9 single FAM PC10 PO10 single FAM PC10 H10 single FAM PO10 HO1 single FAM PC9 PO9 double FAM PC9 PN8 single FAM PN8 PC7 single FAM PN8 HN8 single FAM PC7 PC6 single FAM PC7 H71 single FAM PC7 H72 single FAM PC6 PC5 single FAM PC6 H61 single FAM PC6 H62 single FAM PC5 PN4 single FAM PC5 PO5 double FAM PN4 PC3 single FAM PN4 HN4 single FAM PC3 PC2 single FAM PC3 H31 single FAM PC3 H32 single FAM PC2 C1 single FAM PC2 H21 single FAM PC2 H22 single FAM C1 C2 single FAM C1 F1 single FAM C1 H1 single FAM C2 O2 double FAM C2 N2 single FAM N2 HN21 single FAM N2 HN22 single # data_comp_FAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAN C1 C . 0.000 FAN C2 C . 0.000 FAN C3 C . 0.000 FAN C4 C . 0.000 FAN C5 C . 0.000 FAN C6 C . 0.000 FAN C7 C . 0.000 FAN N1 N . 0.000 FAN O1 O . 0.000 FAN H1 H . 0.000 FAN H2 H . 0.000 FAN H4 H . 0.000 FAN H5 H . 0.000 FAN H6 H . 0.000 FAN H7 H . 0.000 FAN HN1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FAN C1 C2 double FAN C1 C6 single FAN C1 H1 single FAN C2 C3 single FAN C2 H2 single FAN C3 C4 double FAN C3 N1 single FAN C4 C5 single FAN C4 H4 single FAN C5 C6 double FAN C5 H5 single FAN C6 H6 single FAN C7 N1 single FAN C7 O1 double FAN C7 H7 single FAN N1 HN1 single # data_comp_FAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAR C1 C . 0.000 FAR C2 C . 0.000 FAR C3 C . 0.000 FAR C5 C . 0.000 FAR C6 C . 0.000 FAR C7 C . 0.000 FAR C8 C . 0.000 FAR C9 C . 0.000 FAR C11 C . 0.000 FAR C12 C . 0.000 FAR C13 C . 0.000 FAR C14 C . 0.000 FAR C15 C . 0.000 FAR C4 C . 0.000 FAR C10 C . 0.000 FAR H11 H . 0.000 FAR H12 H . 0.000 FAR H13 H . 0.000 FAR H2 H . 0.000 FAR H51 H . 0.000 FAR H52 H . 0.000 FAR H61 H . 0.000 FAR H62 H . 0.000 FAR H7 H . 0.000 FAR H91 H . 0.000 FAR H92 H . 0.000 FAR H111 H . 0.000 FAR H112 H . 0.000 FAR H_12 H . 0.000 FAR H141 H . 0.000 FAR H142 H . 0.000 FAR H143 H . 0.000 FAR H151 H . 0.000 FAR H152 H . 0.000 FAR H153 H . 0.000 FAR H41 H . 0.000 FAR H42 H . 0.000 FAR H43 H . 0.000 FAR H101 H . 0.000 FAR H102 H . 0.000 FAR H103 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FAR C1 C2 single FAR C1 H11 single FAR C1 H12 single FAR C1 H13 single FAR C2 C3 double FAR C2 H2 single FAR C3 C5 single FAR C3 C4 single FAR C5 C6 single FAR C5 H51 single FAR C5 H52 single FAR C6 C7 single FAR C6 H61 single FAR C6 H62 single FAR C7 C8 double FAR C7 H7 single FAR C8 C9 single FAR C8 C10 single FAR C9 C11 single FAR C9 H91 single FAR C9 H92 single FAR C11 C12 single FAR C11 H111 single FAR C11 H112 single FAR C12 C13 double FAR C12 H_12 single FAR C13 C14 single FAR C13 C15 single FAR C14 H141 single FAR C14 H142 single FAR C14 H143 single FAR C15 H151 single FAR C15 H152 single FAR C15 H153 single FAR C4 H41 single FAR C4 H42 single FAR C4 H43 single FAR C10 H101 single FAR C10 H102 single FAR C10 H103 single # data_comp_FAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAS AP P . 0.000 FAS AO1 O . 0.000 FAS AO2 O . 0.000 FAS AO5* O . 0.000 FAS AC5* C . 0.000 FAS AC4* C . 0.000 FAS AO4* O . 0.000 FAS AC3* C . 0.000 FAS AO3* O . 0.000 FAS AC2* C . 0.000 FAS AO2* O . 0.000 FAS AC1* C . 0.000 FAS AN9 N . 0.000 FAS AC8 C . 0.000 FAS AN7 N . 0.000 FAS AC5 C . 0.000 FAS AC6 C . 0.000 FAS AN6 N . 0.000 FAS AN1 N . 0.000 FAS AC2 C . 0.000 FAS AN3 N . 0.000 FAS AC4 C . 0.000 FAS N1 N . 0.000 FAS C2 C . 0.000 FAS O2 O . 0.000 FAS N3 N . 0.000 FAS C4 C . 0.000 FAS O4 O . 0.000 FAS C4A C . 0.000 FAS N5 N . 0.000 FAS C5A C . 0.000 FAS C6 C . 0.000 FAS C7 C . 0.000 FAS C7M C . 0.000 FAS C8 C . 0.000 FAS C8M C . 0.000 FAS C9 C . 0.000 FAS C9A C . 0.000 FAS N10 N . 0.000 FAS C10 C . 0.000 FAS C1* C . 0.000 FAS C2* C . 0.000 FAS O2* O . 0.000 FAS C3* C . 0.000 FAS O3* O . 0.000 FAS C4* C . 0.000 FAS O4* O . 0.000 FAS C5* C . 0.000 FAS O5* O . 0.000 FAS P P . 0.000 FAS O1P O . 0.000 FAS O2P O . 0.000 FAS O3 O . 0.000 FAS HOA2 H . 0.000 FAS AH51 H . 0.000 FAS AH52 H . 0.000 FAS AH4* H . 0.000 FAS AH3* H . 0.000 FAS AHO3 H . 0.000 FAS AH2* H . 0.000 FAS AHO2 H . 0.000 FAS AH1* H . 0.000 FAS AH8 H . 0.000 FAS AH61 H . 0.000 FAS AH62 H . 0.000 FAS AH2 H . 0.000 FAS HN3 H . 0.000 FAS H6 H . 0.000 FAS HM71 H . 0.000 FAS HM72 H . 0.000 FAS HM73 H . 0.000 FAS HM81 H . 0.000 FAS HM82 H . 0.000 FAS HM83 H . 0.000 FAS H9 H . 0.000 FAS H1*1 H . 0.000 FAS H1*2 H . 0.000 FAS H2* H . 0.000 FAS HO2* H . 0.000 FAS H3* H . 0.000 FAS HO3* H . 0.000 FAS H4* H . 0.000 FAS HO4* H . 0.000 FAS H5*1 H . 0.000 FAS H5*2 H . 0.000 FAS 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 FAS AP AO1 double FAS AP AO2 single FAS AP AO5* single FAS AP O3 single FAS AO2 HOA2 single FAS AO5* AC5* single FAS AC5* AC4* single FAS AC5* AH51 single FAS AC5* AH52 single FAS AC4* AO4* single FAS AC4* AC3* single FAS AC4* AH4* single FAS AO4* AC1* single FAS AC3* AO3* single FAS AC3* AC2* single FAS AC3* AH3* single FAS AO3* AHO3 single FAS AC2* AO2* single FAS AC2* AC1* single FAS AC2* AH2* single FAS AO2* AHO2 single FAS AC1* AN9 single FAS AC1* AH1* single FAS AN9 AC8 single FAS AN9 AC4 single FAS AC8 AN7 double FAS AC8 AH8 single FAS AN7 AC5 single FAS AC5 AC6 single FAS AC5 AC4 double FAS AC6 AN6 single FAS AC6 AN1 double FAS AN6 AH61 single FAS AN6 AH62 single FAS AN1 AC2 single FAS AC2 AN3 double FAS AC2 AH2 single FAS AN3 AC4 single FAS N1 C2 single FAS N1 C10 double FAS C2 O2 double FAS C2 N3 single FAS N3 C4 single FAS N3 HN3 single FAS C4 O4 double FAS C4 C4A single FAS C4A N5 double FAS C4A C10 single FAS N5 C5A single FAS C5A C6 double FAS C5A C9A single FAS C6 C7 single FAS C6 H6 single FAS C7 C7M single FAS C7 C8 double FAS C7M HM71 single FAS C7M HM72 single FAS C7M HM73 single FAS C8 C8M single FAS C8 C9 single FAS C8M HM81 single FAS C8M HM82 single FAS C8M HM83 single FAS C9 C9A double FAS C9 H9 single FAS C9A N10 single FAS N10 C10 single FAS N10 C1* single FAS C1* C2* single FAS C1* H1*1 single FAS C1* H1*2 single FAS C2* O2* single FAS C2* C3* single FAS C2* H2* single FAS O2* HO2* single FAS C3* O3* single FAS C3* C4* single FAS C3* H3* single FAS O3* HO3* single FAS C4* O4* single FAS C4* C5* single FAS C4* H4* single FAS O4* HO4* single FAS C5* O5* single FAS C5* H5*1 single FAS C5* H5*2 single FAS O5* P single FAS P O1P double FAS P O2P single FAS P O3 single FAS O2P HOP2 single # data_comp_FAT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAT C1 C . 0.000 FAT OE1 O . 0.000 FAT OE2 O . 0.000 FAT C2 C . 0.000 FAT C3 C . 0.000 FAT C4 C . 0.000 FAT C5 C . 0.000 FAT C6 C . 0.000 FAT C7 C . 0.000 FAT C8 C . 0.000 FAT C9 C . 0.000 FAT C10 C . 0.000 FAT C11 C . 0.000 FAT C12 C . 0.000 FAT C13 C . 0.000 FAT C14 C . 0.000 FAT C15 C . 0.000 FAT C16 C . 0.000 FAT HE2 H . 0.000 FAT H21 H . 0.000 FAT H22 H . 0.000 FAT H31 H . 0.000 FAT H32 H . 0.000 FAT H41 H . 0.000 FAT H42 H . 0.000 FAT H51 H . 0.000 FAT H52 H . 0.000 FAT H61 H . 0.000 FAT H62 H . 0.000 FAT H71 H . 0.000 FAT H72 H . 0.000 FAT H81 H . 0.000 FAT H82 H . 0.000 FAT H91 H . 0.000 FAT H92 H . 0.000 FAT H101 H . 0.000 FAT H102 H . 0.000 FAT H111 H . 0.000 FAT H112 H . 0.000 FAT H121 H . 0.000 FAT H122 H . 0.000 FAT H131 H . 0.000 FAT H132 H . 0.000 FAT H141 H . 0.000 FAT H142 H . 0.000 FAT H151 H . 0.000 FAT H152 H . 0.000 FAT H161 H . 0.000 FAT H162 H . 0.000 FAT 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 FAT C1 C2 single FAT C1 OE1 double FAT C1 OE2 single FAT OE2 HE2 single FAT C2 C3 single FAT C2 H21 single FAT C2 H22 single FAT C3 C4 single FAT C3 H31 single FAT C3 H32 single FAT C4 C5 single FAT C4 H41 single FAT C4 H42 single FAT C5 C6 single FAT C5 H51 single FAT C5 H52 single FAT C6 C7 single FAT C6 H61 single FAT C6 H62 single FAT C7 C8 single FAT C7 H71 single FAT C7 H72 single FAT C8 C9 single FAT C8 H81 single FAT C8 H82 single FAT C9 C10 single FAT C9 H91 single FAT C9 H92 single FAT C10 C11 single FAT C10 H101 single FAT C10 H102 single FAT C11 C12 single FAT C11 H111 single FAT C11 H112 single FAT C12 C13 single FAT C12 H121 single FAT C12 H122 single FAT C13 C14 single FAT C13 H131 single FAT C13 H132 single FAT C14 C15 single FAT C14 H141 single FAT C14 H142 single FAT C15 C16 single FAT C15 H151 single FAT C15 H152 single FAT C16 H161 single FAT C16 H162 single FAT C16 H163 single # data_comp_FBA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FBA C1 C . 0.000 FBA C2 C . 0.000 FBA C3 C . 0.000 FBA C4 C . 0.000 FBA C5 C . 0.000 FBA C6 C . 0.000 FBA C C . 0.000 FBA N N . 1.000 FBA F F . 0.000 FBA H_2 H . 0.000 FBA H3 H . 0.000 FBA H5 H . 0.000 FBA H6 H . 0.000 FBA H1 H . 0.000 FBA H2 H . 0.000 FBA HN1 H . 0.000 FBA HN2 H . 0.000 FBA 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 FBA C1 C2 double FBA C1 C6 single FBA C1 C single FBA C2 C3 single FBA C2 H_2 single FBA C3 C4 double FBA C3 H3 single FBA C4 C5 single FBA C4 F single FBA C5 C6 double FBA C5 H5 single FBA C6 H6 single FBA C N single FBA C H1 single FBA C H2 single FBA N HN1 single FBA N HN2 single FBA N HN3 single # data_comp_FBE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FBE C C . 0.000 FBE O O . 0.000 FBE C1 C . 0.000 FBE C2 C . 0.000 FBE C3 C . 0.000 FBE C4 C . 0.000 FBE N N . 0.000 FBE H H . 0.000 FBE H11 H . 0.000 FBE H12 H . 0.000 FBE H2 H . 0.000 FBE H3 H . 0.000 FBE H41 H . 0.000 FBE H42 H . 0.000 FBE HN1 H . 0.000 FBE 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 FBE C C1 single FBE C O double FBE C H single FBE C1 C2 single FBE C1 H11 single FBE C1 H12 single FBE C2 C3 double FBE C2 H2 single FBE C3 C4 single FBE C3 H3 single FBE C4 N single FBE C4 H41 single FBE C4 H42 single FBE N HN1 single FBE N HN2 single # data_comp_FCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FCA C1 C . 0.000 FCA C2 C . 0.000 FCA C3 C . 0.000 FCA C4 C . 0.000 FCA C5 C . 0.000 FCA C6 C . 0.000 FCA O1 O . 0.000 FCA O2 O . 0.000 FCA O3 O . 0.000 FCA O4 O . 0.000 FCA O5 O . 0.000 FCA H1 H . 0.000 FCA H2 H . 0.000 FCA H3 H . 0.000 FCA H4 H . 0.000 FCA H5 H . 0.000 FCA H61 H . 0.000 FCA H62 H . 0.000 FCA H63 H . 0.000 FCA HO1 H . 0.000 FCA HO2 H . 0.000 FCA HO3 H . 0.000 FCA 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 FCA C1 C2 single FCA C1 O1 single FCA C1 O5 single FCA C1 H1 single FCA C2 C3 single FCA C2 O2 single FCA C2 H2 single FCA C3 C4 single FCA C3 O3 single FCA C3 H3 single FCA C4 C5 single FCA C4 O4 single FCA C4 H4 single FCA C5 C6 single FCA C5 O5 single FCA C5 H5 single FCA C6 H61 single FCA C6 H62 single FCA C6 H63 single FCA O1 HO1 single FCA O2 HO2 single FCA O3 HO3 single FCA O4 HO4 single # data_comp_FCB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FCB C1 C . 0.000 FCB C2 C . 0.000 FCB C3 C . 0.000 FCB C4 C . 0.000 FCB C5 C . 0.000 FCB C6 C . 0.000 FCB O1 O . 0.000 FCB O2 O . 0.000 FCB O3 O . 0.000 FCB O4 O . 0.000 FCB O5 O . 0.000 FCB H1 H . 0.000 FCB H2 H . 0.000 FCB H3 H . 0.000 FCB H4 H . 0.000 FCB H5 H . 0.000 FCB H61 H . 0.000 FCB H62 H . 0.000 FCB H63 H . 0.000 FCB HO1 H . 0.000 FCB HO2 H . 0.000 FCB HO3 H . 0.000 FCB 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 FCB C1 C2 single FCB C1 O1 single FCB C1 O5 single FCB C1 H1 single FCB C2 C3 single FCB C2 O2 single FCB C2 H2 single FCB C3 C4 single FCB C3 O3 single FCB C3 H3 single FCB C4 C5 single FCB C4 O4 single FCB C4 H4 single FCB C5 C6 single FCB C5 O5 single FCB C5 H5 single FCB C6 H61 single FCB C6 H62 single FCB C6 H63 single FCB O1 HO1 single FCB O2 HO2 single FCB O3 HO3 single FCB O4 HO4 single # data_comp_FCI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FCI C1 C . 0.000 FCI C2 C . 0.000 FCI C3 C . 0.000 FCI C4 C . 0.000 FCI C5 C . 0.000 FCI C6 C . 0.000 FCI C7 C . 0.000 FCI C8 C . 0.000 FCI C9 C . 0.000 FCI C10 C . 0.000 FCI C11 C . 0.000 FCI C13 C . 0.000 FCI C14 C . 0.000 FCI C16 C . 0.000 FCI C17 C . 0.000 FCI C18 C . 0.000 FCI C21 C . 0.000 FCI C24 C . 0.000 FCI C25 C . 0.000 FCI C27 C . 0.000 FCI C29 C . 0.000 FCI C30 C . 0.000 FCI C32 C . 0.000 FCI C34 C . 0.000 FCI C35 C . 0.000 FCI C36 C . 0.000 FCI C37 C . 0.000 FCI C38 C . 0.000 FCI FE FE . 0.000 FCI N1 N . 0.000 FCI N2 N . 0.000 FCI N3 N . 0.000 FCI N4 N . 0.000 FCI N5 N . 0.000 FCI N6 N . 0.000 FCI N7 N . 0.000 FCI N8 N . 0.000 FCI N9 N . 0.000 FCI O1 O . 0.000 FCI O2 O . 0.000 FCI O3 O . 0.000 FCI O4 O . 0.000 FCI O5 O . 0.000 FCI O6 O . 0.000 FCI O7 O . 0.000 FCI O8 O . 0.000 FCI O10 O . 0.000 FCI O11 O . 0.000 FCI O14 O . 0.000 FCI O17 O . 0.000 FCI O18 O . 0.000 FCI H10 H . 0.000 FCI H181 H . 0.000 FCI H182 H . 0.000 FCI H251 H . 0.000 FCI H252 H . 0.000 FCI H301 H . 0.000 FCI H302 H . 0.000 FCI H361 H . 0.000 FCI H362 H . 0.000 FCI H363 H . 0.000 FCI H351 H . 0.000 FCI H352 H . 0.000 FCI H353 H . 0.000 FCI H321 H . 0.000 FCI H322 H . 0.000 FCI H271 H . 0.000 FCI H272 H . 0.000 FCI H211 H . 0.000 FCI H212 H . 0.000 FCI H13 H . 0.000 FCI H16 H . 0.000 FCI H241 H . 0.000 FCI H242 H . 0.000 FCI H291 H . 0.000 FCI H292 H . 0.000 FCI H341 H . 0.000 FCI H342 H . 0.000 FCI H371 H . 0.000 FCI H372 H . 0.000 FCI H373 H . 0.000 FCI H171 H . 0.000 FCI H172 H . 0.000 FCI H11 H . 0.000 FCI H381 H . 0.000 FCI H382 H . 0.000 FCI H18 H . 0.000 FCI H141 H . 0.000 FCI H142 H . 0.000 FCI HN1 H . 0.000 FCI HN2 H . 0.000 FCI HN3 H . 0.000 FCI HN4 H . 0.000 FCI HN7 H . 0.000 FCI HN9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FCI C1 C10 single FCI C1 N7 single FCI C1 O1 double FCI C2 C11 single FCI C2 N9 single FCI C2 O2 double FCI C3 C36 single FCI C3 N5 single FCI C3 O3 double FCI C4 C13 single FCI C4 N1 single FCI C4 O4 double FCI C5 C14 single FCI C5 N2 single FCI C5 O5 double FCI C6 C35 single FCI C6 N6 single FCI C6 O6 double FCI C7 C16 single FCI C7 N3 single FCI C7 O7 double FCI C8 C17 single FCI C8 N4 single FCI C8 O17 double FCI C9 C37 single FCI C9 N8 single FCI C9 O8 double FCI C10 C18 single FCI C10 N1 single FCI C10 H10 single FCI C11 C38 single FCI C11 N2 single FCI C11 H11 single FCI C13 C21 single FCI C13 N3 single FCI C13 H13 single FCI C14 N7 single FCI C14 H141 single FCI C14 H142 single FCI C16 C24 single FCI C16 N4 single FCI C16 H16 single FCI C17 N9 single FCI C17 H171 single FCI C17 H172 single FCI C18 C25 single FCI C18 H181 single FCI C18 H182 single FCI C21 C27 single FCI C21 H211 single FCI C21 H212 single FCI C24 C29 single FCI C24 H241 single FCI C24 H242 single FCI C25 C30 single FCI C25 H251 single FCI C25 H252 single FCI C27 C32 single FCI C27 H271 single FCI C27 H272 single FCI C29 C34 single FCI C29 H291 single FCI C29 H292 single FCI C30 N5 single FCI C30 H301 single FCI C30 H302 single FCI C32 N6 single FCI C32 H321 single FCI C32 H322 single FCI C34 N8 single FCI C34 H341 single FCI C34 H342 single FCI C35 H351 single FCI C35 H352 single FCI C35 H353 single FCI C36 H361 single FCI C36 H362 single FCI C36 H363 single FCI C37 H371 single FCI C37 H372 single FCI C37 H373 single FCI C38 O18 single FCI C38 H381 single FCI C38 H382 single FCI FE O3 single FCI FE O6 single FCI FE O8 single FCI FE O10 single FCI FE O11 single FCI FE O14 single FCI N1 HN1 single FCI N2 HN2 single FCI N3 HN3 single FCI N4 HN4 single FCI N5 O10 single FCI N6 O11 single FCI N7 HN7 single FCI N8 O14 single FCI N9 HN9 single FCI O18 H18 single # data_comp_FCN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FCN C1 C . 0.000 FCN C2 C . 0.000 FCN C3 C . 0.000 FCN O O . 0.000 FCN P P . 0.000 FCN O1P O . 0.000 FCN O2P O . 0.000 FCN O3P O . 0.000 FCN H1 H . 0.000 FCN H2 H . 0.000 FCN H31 H . 0.000 FCN H32 H . 0.000 FCN H33 H . 0.000 FCN HOP2 H . 0.000 FCN 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 FCN C1 C2 single FCN C1 O single FCN C1 P single FCN C1 H1 single FCN C2 C3 single FCN C2 O single FCN C2 H2 single FCN C3 H31 single FCN C3 H32 single FCN C3 H33 single FCN P O1P double FCN P O2P single FCN P O3P single FCN O2P HOP2 single FCN O3P HOP3 single # data_comp_FCO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FCO FE FE . 0.000 FCO C1 C . 0.000 FCO N1 N . 0.000 FCO C2 C . 0.000 FCO N2 N . 0.000 FCO C3 C . 0.000 FCO O3 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 FCO FE C1 single FCO FE C2 single FCO FE C3 double FCO C1 N1 triple FCO C2 N2 triple FCO C3 O3 double # data_comp_FCT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FCT O4 O . 0.000 FCT C1A C . 0.000 FCT C2A C . 0.000 FCT C3A C . 0.000 FCT C4A C . 0.000 FCT C5A C . 0.000 FCT C6A C . 0.000 FCT F2A F . 0.000 FCT O3A O . 0.000 FCT O4A O . 0.000 FCT O5A O . 0.000 FCT O6A O . 0.000 FCT C1B C . 0.000 FCT C2B C . 0.000 FCT C3B C . 0.000 FCT C4B C . 0.000 FCT C5B C . 0.000 FCT C6B C . 0.000 FCT O2B O . 0.000 FCT O3B O . 0.000 FCT O4B O . 0.000 FCT O5B O . 0.000 FCT O6B O . 0.000 FCT C1C C . 0.000 FCT C2C C . 0.000 FCT C3C C . 0.000 FCT C4C C . 0.000 FCT C5C C . 0.000 FCT C6C C . 0.000 FCT O2C O . 0.000 FCT O3C O . 0.000 FCT O4C O . 0.000 FCT O5C O . 0.000 FCT O6C O . 0.000 FCT HO4 H . 0.000 FCT H1A H . 0.000 FCT H2A H . 0.000 FCT H3A H . 0.000 FCT H4A H . 0.000 FCT H5A H . 0.000 FCT H6A1 H . 0.000 FCT H6A2 H . 0.000 FCT HOA3 H . 0.000 FCT HOA6 H . 0.000 FCT H1B H . 0.000 FCT H2B H . 0.000 FCT H3B H . 0.000 FCT H4B H . 0.000 FCT H5B H . 0.000 FCT H6B1 H . 0.000 FCT H6B2 H . 0.000 FCT HOB2 H . 0.000 FCT HOB3 H . 0.000 FCT HOB6 H . 0.000 FCT H1C H . 0.000 FCT H2C H . 0.000 FCT H3C H . 0.000 FCT H4C H . 0.000 FCT H5C H . 0.000 FCT H6C1 H . 0.000 FCT H6C2 H . 0.000 FCT HOC2 H . 0.000 FCT HOC3 H . 0.000 FCT HOC4 H . 0.000 FCT 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 FCT O4 C1A single FCT O4 HO4 single FCT C1A C2A single FCT C1A O5A single FCT C1A H1A single FCT C2A C3A single FCT C2A F2A single FCT C2A H2A single FCT C3A C4A single FCT C3A O3A single FCT C3A H3A single FCT C4A C5A single FCT C4A O4A single FCT C4A H4A single FCT C5A C6A single FCT C5A O5A single FCT C5A H5A single FCT C6A O6A single FCT C6A H6A1 single FCT C6A H6A2 single FCT O3A HOA3 single FCT O4A C1B single FCT O6A HOA6 single FCT C1B C2B single FCT C1B O5B single FCT C1B H1B single FCT C2B C3B single FCT C2B O2B single FCT C2B H2B single FCT C3B C4B single FCT C3B O3B single FCT C3B H3B single FCT C4B C5B single FCT C4B O4B single FCT C4B H4B single FCT C5B C6B single FCT C5B O5B single FCT C5B H5B single FCT C6B O6B single FCT C6B H6B1 single FCT C6B H6B2 single FCT O2B HOB2 single FCT O3B HOB3 single FCT O4B C1C single FCT O6B HOB6 single FCT C1C C2C single FCT C1C O5C single FCT C1C H1C single FCT C2C C3C single FCT C2C O2C single FCT C2C H2C single FCT C3C C4C single FCT C3C O3C single FCT C3C H3C single FCT C4C C5C single FCT C4C O4C single FCT C4C H4C single FCT C5C C6C single FCT C5C O5C single FCT C5C H5C single FCT C6C O6C single FCT C6C H6C1 single FCT C6C H6C2 single FCT O2C HOC2 single FCT O3C HOC3 single FCT O4C HOC4 single FCT O6C HOC6 single # data_comp_FCX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FCX AN1 N . 0.000 FCX AC2 C . 0.000 FCX AN3 N . 0.000 FCX AC4 C . 0.000 FCX AC5 C . 0.000 FCX AC6 C . 0.000 FCX AN6 N . 0.000 FCX AN7 N . 0.000 FCX AC8 C . 0.000 FCX AN9 N . 0.000 FCX AC1* C . 0.000 FCX AC2* C . 0.000 FCX AO2* O . 0.000 FCX AC3* C . 0.000 FCX AO3* O . 0.000 FCX AP3* P . 0.000 FCX AO7 O . 0.000 FCX AO8 O . 0.000 FCX AO9 O . 0.000 FCX AC4* C . 0.000 FCX AO4* O . 0.000 FCX AC5* C . 0.000 FCX AO5* O . 0.000 FCX AP1 P . 0.000 FCX AO1 O . 0.000 FCX AO2 O . 0.000 FCX AO3 O . 0.000 FCX AP2 P . 0.000 FCX AO4 O . 0.000 FCX AO5 O . 0.000 FCX AO6 O . 0.000 FCX PC11 C . 0.000 FCX PC12 C . 0.000 FCX PC13 C . 0.000 FCX PC14 C . 0.000 FCX PC10 C . 0.000 FCX PO10 O . 0.000 FCX PC9 C . 0.000 FCX PO9 O . 0.000 FCX PN8 N . 0.000 FCX PC7 C . 0.000 FCX PC6 C . 0.000 FCX PC5 C . 0.000 FCX PO5 O . 0.000 FCX PN4 N . 0.000 FCX PC3 C . 0.000 FCX PC2 C . 0.000 FCX C1 C . 0.000 FCX F1 F . 0.000 FCX C2 C . 0.000 FCX O1 O . 0.000 FCX O2 O . 0.000 FCX AH2 H . 0.000 FCX AH61 H . 0.000 FCX AH62 H . 0.000 FCX AH8 H . 0.000 FCX AH1* H . 0.000 FCX AH2* H . 0.000 FCX AHO2 H . 0.000 FCX AH3* H . 0.000 FCX HOA8 H . 0.000 FCX HOA9 H . 0.000 FCX AH4* H . 0.000 FCX AH51 H . 0.000 FCX AH52 H . 0.000 FCX HOA2 H . 0.000 FCX HOA5 H . 0.000 FCX H121 H . 0.000 FCX H122 H . 0.000 FCX H131 H . 0.000 FCX H132 H . 0.000 FCX H133 H . 0.000 FCX H141 H . 0.000 FCX H142 H . 0.000 FCX H143 H . 0.000 FCX H10 H . 0.000 FCX HO1 H . 0.000 FCX HN8 H . 0.000 FCX H71 H . 0.000 FCX H72 H . 0.000 FCX H61 H . 0.000 FCX H62 H . 0.000 FCX HN4 H . 0.000 FCX H31 H . 0.000 FCX H32 H . 0.000 FCX H21 H . 0.000 FCX H22 H . 0.000 FCX H1 H . 0.000 FCX 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 FCX AN1 AC2 single FCX AN1 AC6 double FCX AC2 AN3 double FCX AC2 AH2 single FCX AN3 AC4 single FCX AC4 AC5 double FCX AC4 AN9 single FCX AC5 AC6 single FCX AC5 AN7 single FCX AC6 AN6 single FCX AN6 AH61 single FCX AN6 AH62 single FCX AN7 AC8 double FCX AC8 AN9 single FCX AC8 AH8 single FCX AN9 AC1* single FCX AC1* AC2* single FCX AC1* AO4* single FCX AC1* AH1* single FCX AC2* AC3* single FCX AC2* AO2* single FCX AC2* AH2* single FCX AO2* AHO2 single FCX AC3* AC4* single FCX AC3* AO3* single FCX AC3* AH3* single FCX AO3* AP3* single FCX AP3* AO7 double FCX AP3* AO8 single FCX AP3* AO9 single FCX AO8 HOA8 single FCX AO9 HOA9 single FCX AC4* AC5* single FCX AC4* AO4* single FCX AC4* AH4* single FCX AC5* AO5* single FCX AC5* AH51 single FCX AC5* AH52 single FCX AO5* AP1 single FCX AP1 AO1 double FCX AP1 AO2 single FCX AP1 AO3 single FCX AO2 HOA2 single FCX AO3 AP2 single FCX AP2 AO4 double FCX AP2 AO5 single FCX AP2 AO6 single FCX AO5 HOA5 single FCX AO6 PC12 single FCX PC11 PC10 single FCX PC11 PC12 single FCX PC11 PC13 single FCX PC11 PC14 single FCX PC12 H121 single FCX PC12 H122 single FCX PC13 H131 single FCX PC13 H132 single FCX PC13 H133 single FCX PC14 H141 single FCX PC14 H142 single FCX PC14 H143 single FCX PC10 PC9 single FCX PC10 PO10 single FCX PC10 H10 single FCX PO10 HO1 single FCX PC9 PO9 double FCX PC9 PN8 single FCX PN8 PC7 single FCX PN8 HN8 single FCX PC7 PC6 single FCX PC7 H71 single FCX PC7 H72 single FCX PC6 PC5 single FCX PC6 H61 single FCX PC6 H62 single FCX PC5 PN4 single FCX PC5 PO5 double FCX PN4 PC3 single FCX PN4 HN4 single FCX PC3 PC2 single FCX PC3 H31 single FCX PC3 H32 single FCX PC2 C1 single FCX PC2 H21 single FCX PC2 H22 single FCX C1 C2 single FCX C1 F1 single FCX C1 H1 single FCX C2 O1 double FCX C2 O2 single FCX O2 HO2 single # data_comp_FCY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FCY N N . 0.000 FCY CA C . 0.000 FCY C C . 0.000 FCY O O . 0.000 FCY CB C . 0.000 FCY SG S . 0.000 FCY OXT O . 0.000 FCY H H . 0.000 FCY HN2 H . 0.000 FCY HA H . 0.000 FCY HB1 H . 0.000 FCY HB2 H . 0.000 FCY HG H . 0.000 FCY 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 FCY N CA single FCY N H single FCY N HN2 single FCY CA C single FCY CA CB single FCY CA HA single FCY C O double FCY C OXT single FCY CB SG single FCY CB HB1 single FCY CB HB2 single FCY SG HG single FCY OXT HXT single # data_comp_FDA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FDA AP P . 0.000 FDA AO1 O . 0.000 FDA AO2 O . 0.000 FDA AO5* O . 0.000 FDA AC5* C . 0.000 FDA AC4* C . 0.000 FDA AO4* O . 0.000 FDA AC3* C . 0.000 FDA AO3* O . 0.000 FDA AC2* C . 0.000 FDA AO2* O . 0.000 FDA AC1* C . 0.000 FDA AN9 N . 0.000 FDA AC8 C . 0.000 FDA AN7 N . 0.000 FDA AC5 C . 0.000 FDA AC6 C . 0.000 FDA AN6 N . 0.000 FDA AN1 N . 0.000 FDA AC2 C . 0.000 FDA AN3 N . 0.000 FDA AC4 C . 0.000 FDA N1 N . 0.000 FDA C2 C . 0.000 FDA O2 O . 0.000 FDA N3 N . 0.000 FDA C4 C . 0.000 FDA O4 O . 0.000 FDA C4A C . 0.000 FDA N5 N . 0.000 FDA C5A C . 0.000 FDA C6 C . 0.000 FDA C7 C . 0.000 FDA C7M C . 0.000 FDA C8 C . 0.000 FDA C8M C . 0.000 FDA C9 C . 0.000 FDA C9A C . 0.000 FDA N10 N . 0.000 FDA C10 C . 0.000 FDA C1* C . 0.000 FDA C2* C . 0.000 FDA O2* O . 0.000 FDA C3* C . 0.000 FDA O3* O . 0.000 FDA C4* C . 0.000 FDA O4* O . 0.000 FDA C5* C . 0.000 FDA O5* O . 0.000 FDA P P . 0.000 FDA O1P O . 0.000 FDA O2P O . 0.000 FDA O3P O . 0.000 FDA HOA2 H . 0.000 FDA AH51 H . 0.000 FDA AH52 H . 0.000 FDA AH4* H . 0.000 FDA AH3* H . 0.000 FDA AHO3 H . 0.000 FDA AH2* H . 0.000 FDA AHO2 H . 0.000 FDA AH1* H . 0.000 FDA AH8 H . 0.000 FDA AH61 H . 0.000 FDA AH62 H . 0.000 FDA AH2 H . 0.000 FDA HN3 H . 0.000 FDA H6 H . 0.000 FDA HM71 H . 0.000 FDA HM72 H . 0.000 FDA HM73 H . 0.000 FDA HM81 H . 0.000 FDA HM82 H . 0.000 FDA HM83 H . 0.000 FDA H9 H . 0.000 FDA H1*1 H . 0.000 FDA H1*2 H . 0.000 FDA H2* H . 0.000 FDA HO2* H . 0.000 FDA H3* H . 0.000 FDA HO3* H . 0.000 FDA H4* H . 0.000 FDA HO4* H . 0.000 FDA H5*1 H . 0.000 FDA H5*2 H . 0.000 FDA HOP2 H . 0.000 FDA HN1 H . 0.000 FDA HN5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FDA AP AO1 double FDA AP AO2 single FDA AP AO5* single FDA AP O3P single FDA AO2 HOA2 single FDA AO5* AC5* single FDA AC5* AC4* single FDA AC5* AH51 single FDA AC5* AH52 single FDA AC4* AO4* single FDA AC4* AC3* single FDA AC4* AH4* single FDA AO4* AC1* single FDA AC3* AO3* single FDA AC3* AC2* single FDA AC3* AH3* single FDA AO3* AHO3 single FDA AC2* AO2* single FDA AC2* AC1* single FDA AC2* AH2* single FDA AO2* AHO2 single FDA AC1* AN9 single FDA AC1* AH1* single FDA AN9 AC8 single FDA AN9 AC4 single FDA AC8 AN7 double FDA AC8 AH8 single FDA AN7 AC5 single FDA AC5 AC6 single FDA AC5 AC4 double FDA AC6 AN6 single FDA AC6 AN1 double FDA AN6 AH61 single FDA AN6 AH62 single FDA AN1 AC2 single FDA AC2 AN3 double FDA AC2 AH2 single FDA AN3 AC4 single FDA N1 C2 single FDA N1 C10 single FDA N1 HN1 single FDA C2 O2 double FDA C2 N3 single FDA N3 C4 single FDA N3 HN3 single FDA C4 O4 double FDA C4 C4A single FDA C4A N5 single FDA C4A C10 double FDA N5 C5A single FDA N5 HN5 single FDA C5A C6 double FDA C5A C9A single FDA C6 C7 single FDA C6 H6 single FDA C7 C7M single FDA C7 C8 double FDA C7M HM71 single FDA C7M HM72 single FDA C7M HM73 single FDA C8 C8M single FDA C8 C9 single FDA C8M HM81 single FDA C8M HM82 single FDA C8M HM83 single FDA C9 C9A double FDA C9 H9 single FDA C9A N10 single FDA N10 C10 single FDA N10 C1* single FDA C1* C2* single FDA C1* H1*1 single FDA C1* H1*2 single FDA C2* O2* single FDA C2* C3* single FDA C2* H2* single FDA O2* HO2* single FDA C3* O3* single FDA C3* C4* single FDA C3* H3* single FDA O3* HO3* single FDA C4* O4* single FDA C4* C5* single FDA C4* H4* single FDA O4* HO4* single FDA C5* O5* single FDA C5* H5*1 single FDA C5* H5*2 single FDA O5* P single FDA P O1P double FDA P O2P single FDA P O3P single FDA O2P HOP2 single # data_comp_FDI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FDI C1 C . 0.000 FDI C2 C . 0.000 FDI C3 C . 0.000 FDI C4 C . 0.000 FDI C5 C . 0.000 FDI C6 C . 0.000 FDI C10 C . 0.000 FDI O11 O . 0.000 FDI O12 O . 0.000 FDI N13 N . 0.000 FDI C14 C . 0.000 FDI C15 C . 0.000 FDI O16 O . 0.000 FDI C17 C . 0.000 FDI C18 C . 0.000 FDI C24 C . 0.000 FDI C26 C . 0.000 FDI N32 N . 0.000 FDI C33 C . 0.000 FDI C34 C . 0.000 FDI O38 O . 0.000 FDI H1 H . 0.000 FDI H4 H . 0.000 FDI H6 H . 0.000 FDI H11 H . 0.000 FDI H13 H . 0.000 FDI H15 H . 0.000 FDI H171 H . 0.000 FDI H172 H . 0.000 FDI H181 H . 0.000 FDI H182 H . 0.000 FDI H183 H . 0.000 FDI H241 H . 0.000 FDI H242 H . 0.000 FDI H261 H . 0.000 FDI H262 H . 0.000 FDI H263 H . 0.000 FDI H32 H . 0.000 FDI H341 H . 0.000 FDI H342 H . 0.000 FDI H343 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FDI C1 C2 double FDI C1 C6 single FDI C1 H1 single FDI C2 C3 single FDI C2 N32 single FDI C3 C4 double FDI C3 N13 single FDI C4 C5 single FDI C4 H4 single FDI C5 C6 double FDI C5 C10 single FDI C6 H6 single FDI C10 O11 single FDI C10 O12 double FDI O11 H11 single FDI N13 C14 single FDI N13 H13 single FDI C14 C15 single FDI C14 O16 double FDI C15 C17 single FDI C15 C24 single FDI C15 H15 single FDI C17 C18 single FDI C17 H171 single FDI C17 H172 single FDI C18 H181 single FDI C18 H182 single FDI C18 H183 single FDI C24 C26 single FDI C24 H241 single FDI C24 H242 single FDI C26 H261 single FDI C26 H262 single FDI C26 H263 single FDI N32 C33 single FDI N32 H32 single FDI C33 C34 single FDI C33 O38 double FDI C34 H341 single FDI C34 H342 single FDI C34 H343 single # data_comp_FDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FDP P1 P . 0.000 FDP O1P O . 0.000 FDP O2P O . 0.000 FDP O3P O . 0.000 FDP O1 O . 0.000 FDP C1 C . 0.000 FDP C2 C . 0.000 FDP O2 O . 0.000 FDP C3 C . 0.000 FDP O3 O . 0.000 FDP C4 C . 0.000 FDP O4 O . 0.000 FDP C5 C . 0.000 FDP O5 O . 0.000 FDP C6 C . 0.000 FDP O6 O . 0.000 FDP P2 P . 0.000 FDP O4P O . 0.000 FDP O5P O . 0.000 FDP O6P O . 0.000 FDP H11 H . 0.000 FDP H12 H . 0.000 FDP H3 H . 0.000 FDP H4 H . 0.000 FDP H5 H . 0.000 FDP H61 H . 0.000 FDP H62 H . 0.000 FDP HO1 H . 0.000 FDP HO3 H . 0.000 FDP HO4 H . 0.000 FDP HOP2 H . 0.000 FDP HOP3 H . 0.000 FDP HOP5 H . 0.000 FDP HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FDP P1 O2 single FDP P1 O1P double FDP P1 O2P single FDP P1 O3P single FDP O2P HOP2 single FDP O3P HOP3 single FDP O1 C1 single FDP O1 HO1 single FDP C1 C2 single FDP C1 H11 single FDP C1 H12 single FDP C2 O2 single FDP C2 C3 single FDP C2 O5 single FDP C3 O3 single FDP C3 C4 single FDP C3 H3 single FDP O3 HO3 single FDP C4 O4 single FDP C4 C5 single FDP C4 H4 single FDP O4 HO4 single FDP C5 O5 single FDP C5 C6 single FDP C5 H5 single FDP C6 O6 single FDP C6 H61 single FDP C6 H62 single FDP O6 P2 single FDP P2 O4P double FDP P2 O5P single FDP P2 O6P single FDP O5P HOP5 single FDP O6P HOP6 single # data_comp_FDS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FDS C1 C . 0.000 FDS O1 O . 0.000 FDS C2 C . 0.000 FDS C3 C . 0.000 FDS O2 O . 0.000 FDS C4 C . 0.000 FDS C5 C . 0.000 FDS C6 C . 0.000 FDS O3 O . 0.000 FDS C7 C . 0.000 FDS C8 C . 0.000 FDS C9 C . 0.000 FDS C10 C . 0.000 FDS C11 C . 0.000 FDS C12 C . 0.000 FDS C13 C . 0.000 FDS C14 C . 0.000 FDS C15 C . 0.000 FDS C16 C . 0.000 FDS C17 C . 0.000 FDS C18 C . 0.000 FDS C19 C . 0.000 FDS C20 C . 0.000 FDS O4 O . 0.000 FDS O5 O . 0.000 FDS HO1 H . 0.000 FDS H2 H . 0.000 FDS H5 H . 0.000 FDS HO3 H . 0.000 FDS H7 H . 0.000 FDS H8 H . 0.000 FDS H10 H . 0.000 FDS H12 H . 0.000 FDS H13 H . 0.000 FDS H15 H . 0.000 FDS H16 H . 0.000 FDS H17 H . 0.000 FDS H18 H . 0.000 FDS 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 FDS C1 O1 single FDS C1 C2 double FDS C1 C13 single FDS O1 HO1 single FDS C2 C3 single FDS C2 H2 single FDS C3 O2 single FDS C3 C11 double FDS O2 C4 single FDS C4 C5 double FDS C4 C9 single FDS C5 C6 single FDS C5 H5 single FDS C6 O3 single FDS C6 C7 double FDS O3 HO3 single FDS C7 C8 single FDS C7 H7 single FDS C8 C9 double FDS C8 H8 single FDS C9 C10 single FDS C10 C11 single FDS C10 C14 single FDS C10 H10 single FDS C11 C12 single FDS C12 C13 double FDS C12 H12 single FDS C13 H13 single FDS C14 C15 double FDS C14 C19 single FDS C15 C16 single FDS C15 H15 single FDS C16 C17 double FDS C16 H16 single FDS C17 C18 single FDS C17 H17 single FDS C18 C19 double FDS C18 H18 single FDS C19 C20 single FDS C20 O4 double FDS C20 O5 single FDS O5 HO5 single # data_comp_FEA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FEA FE1 FE . 0.000 FEA FE2 FE . 0.000 FEA O O . 0.000 FEA NA N . 0.000 FEA NB N . 1.000 FEA NC N . -1.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FEA FE1 O single FEA FE2 O single FEA FE2 NA single FEA NA NB double FEA NB NC double # data_comp_FEL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FEL FE FE . 3.000 FEL O1 O . 0.000 FEL O2 O . 0.000 FEL O3 O . 0.000 FEL HO11 H . 0.000 FEL HO12 H . 0.000 FEL HO21 H . 0.000 FEL HO22 H . 0.000 FEL HO31 H . 0.000 FEL 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 FEL FE O1 single FEL FE O2 single FEL FE O3 single FEL O1 HO11 single FEL O1 HO12 single FEL O2 HO21 single FEL O2 HO22 single FEL O3 HO31 single FEL O3 HO32 single # data_comp_FEN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FEN C1 C . 0.000 FEN C2 C . 0.000 FEN C3 C . 0.000 FEN C4 C . 0.000 FEN C5 C . 0.000 FEN C6 C . 0.000 FEN C7 C . 0.000 FEN C8 C . 0.000 FEN C9 C . 0.000 FEN C10 C . 0.000 FEN C11 C . 0.000 FEN C12 C . 0.000 FEN C13 C . 0.000 FEN C14 C . 0.000 FEN C15 C . 0.000 FEN C16 C . 0.000 FEN C17 C . 0.000 FEN C18 C . 0.000 FEN C19 C . 0.000 FEN C20 C . 0.000 FEN 'C1'' C . 0.000 FEN 'C2'' C . 0.000 FEN 'C3'' C . 0.000 FEN 'C4'' C . 0.000 FEN 'C5'' C . 0.000 FEN 'C6'' C . 0.000 FEN O O . 0.000 FEN N N . 0.000 FEN 'O4'' O . 0.000 FEN H21 H . 0.000 FEN H22 H . 0.000 FEN H31 H . 0.000 FEN H32 H . 0.000 FEN H41 H . 0.000 FEN H42 H . 0.000 FEN H7 H . 0.000 FEN H8 H . 0.000 FEN H10 H . 0.000 FEN H11 H . 0.000 FEN H12 H . 0.000 FEN H14 H . 0.000 FEN H161 H . 0.000 FEN H162 H . 0.000 FEN H163 H . 0.000 FEN H171 H . 0.000 FEN H172 H . 0.000 FEN H173 H . 0.000 FEN H181 H . 0.000 FEN H182 H . 0.000 FEN H183 H . 0.000 FEN H191 H . 0.000 FEN H192 H . 0.000 FEN H193 H . 0.000 FEN H201 H . 0.000 FEN H202 H . 0.000 FEN H203 H . 0.000 FEN 'H2'' H . 0.000 FEN 'H3'' H . 0.000 FEN 'H5'' H . 0.000 FEN 'H6'' H . 0.000 FEN HN H . 0.000 FEN '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 FEN C1 C2 single FEN C1 C6 single FEN C1 C16 single FEN C1 C17 single FEN C2 C3 single FEN C2 H21 single FEN C2 H22 single FEN C3 C4 single FEN C3 H31 single FEN C3 H32 single FEN C4 C5 single FEN C4 H41 single FEN C4 H42 single FEN C5 C6 double FEN C5 C18 single FEN C6 C7 single FEN C7 C8 double FEN C7 H7 single FEN C8 C9 single FEN C8 H8 single FEN C9 C10 double FEN C9 C19 single FEN C10 C11 single FEN C10 H10 single FEN C11 C12 double FEN C11 H11 single FEN C12 C13 single FEN C12 H12 single FEN C13 C14 double FEN C13 C20 single FEN C14 C15 single FEN C14 H14 single FEN C15 O double FEN C15 N single FEN C16 H161 single FEN C16 H162 single FEN C16 H163 single FEN C17 H171 single FEN C17 H172 single FEN C17 H173 single FEN C18 H181 single FEN C18 H182 single FEN C18 H183 single FEN C19 H191 single FEN C19 H192 single FEN C19 H193 single FEN C20 H201 single FEN C20 H202 single FEN C20 H203 single FEN 'C1'' N single FEN 'C1'' 'C2'' double FEN 'C1'' 'C6'' single FEN 'C2'' 'C3'' single FEN 'C2'' 'H2'' single FEN 'C3'' 'C4'' double FEN 'C3'' 'H3'' single FEN 'C4'' 'C5'' single FEN 'C4'' 'O4'' single FEN 'C5'' 'C6'' double FEN 'C5'' 'H5'' single FEN 'C6'' 'H6'' single FEN N HN single FEN 'O4'' 'HO4'' single # data_comp_FER # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FER C4 C . 0.000 FER C5 C . 0.000 FER C6 C . 0.000 FER C3 C . 0.000 FER C2 C . 0.000 FER C1 C . 0.000 FER C10 C . 0.000 FER C7 C . 0.000 FER C8 C . 0.000 FER C9 C . 0.000 FER O1 O . 0.000 FER O2 O . 0.000 FER O4 O . 0.000 FER O3 O . 0.000 FER H5 H . 0.000 FER H6 H . 0.000 FER H2 H . 0.000 FER H101 H . 0.000 FER H102 H . 0.000 FER H103 H . 0.000 FER H7 H . 0.000 FER H8 H . 0.000 FER HO2 H . 0.000 FER 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 FER C4 C5 double FER C4 C3 single FER C4 O4 single FER C5 C6 single FER C5 H5 single FER C6 C1 double FER C6 H6 single FER C3 C2 double FER C3 O3 single FER C2 C1 single FER C2 H2 single FER C1 C7 single FER C10 O3 single FER C10 H101 single FER C10 H102 single FER C10 H103 single FER C7 C8 double FER C7 H7 single FER C8 C9 single FER C8 H8 single FER C9 O1 double FER C9 O2 single FER O2 HO2 single FER O4 HO4 single # data_comp_FFC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FFC C1A C . 0.000 FFC C2A C . 0.000 FFC C3A C . 0.000 FFC C4A C . 0.000 FFC C5A C . 0.000 FFC C6A C . 0.000 FFC F2A F . 0.000 FFC O3A O . 0.000 FFC O4A O . 0.000 FFC O5A O . 0.000 FFC O6A O . 0.000 FFC C1B C . 0.000 FFC C2B C . 0.000 FFC C3B C . 0.000 FFC C4B C . 0.000 FFC C5B C . 0.000 FFC C6B C . 0.000 FFC O2B O . 0.000 FFC O3B O . 0.000 FFC O4B O . 0.000 FFC O5B O . 0.000 FFC O6B O . 0.000 FFC H1A1 H . 0.000 FFC H1A2 H . 0.000 FFC H2A H . 0.000 FFC H3A H . 0.000 FFC H4A H . 0.000 FFC H5A H . 0.000 FFC H6A1 H . 0.000 FFC H6A2 H . 0.000 FFC AHO3 H . 0.000 FFC AHO6 H . 0.000 FFC H1B H . 0.000 FFC H2B H . 0.000 FFC H3B H . 0.000 FFC H4B H . 0.000 FFC H5B H . 0.000 FFC H6B1 H . 0.000 FFC H6B2 H . 0.000 FFC BHO2 H . 0.000 FFC BHO3 H . 0.000 FFC BHO4 H . 0.000 FFC BHO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FFC C1A C2A single FFC C1A O5A single FFC C1A H1A1 single FFC C1A H1A2 single FFC C2A C3A single FFC C2A F2A single FFC C2A H2A single FFC C3A C4A single FFC C3A O3A single FFC C3A H3A single FFC C4A C5A single FFC C4A O4A single FFC C4A H4A single FFC C5A C6A single FFC C5A O5A single FFC C5A H5A single FFC C6A O6A single FFC C6A H6A1 single FFC C6A H6A2 single FFC O3A AHO3 single FFC O4A C1B single FFC O6A AHO6 single FFC C1B C2B single FFC C1B O5B single FFC C1B H1B single FFC C2B C3B single FFC C2B O2B single FFC C2B H2B single FFC C3B C4B single FFC C3B O3B single FFC C3B H3B single FFC C4B C5B single FFC C4B O4B single FFC C4B H4B single FFC C5B C6B single FFC C5B O5B single FFC C5B H5B single FFC C6B O6B single FFC C6B H6B1 single FFC C6B H6B2 single FFC O2B BHO2 single FFC O3B BHO3 single FFC O4B BHO4 single FFC O6B BHO6 single # data_comp_FFF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FFF PA P . 0.000 FFF O1A O . 0.000 FFF O2A O . 0.000 FFF O5A O . 0.000 FFF PB P . 0.000 FFF O1B O . 0.000 FFF O2B O . 0.000 FFF O3A O . 0.000 FFF O3B O . 0.000 FFF C1 C . 0.000 FFF C2 C . 0.000 FFF C3 C . 0.000 FFF C4 C . 0.000 FFF C5 C . 0.000 FFF C6 C . 0.000 FFF C7 C . 0.000 FFF C8 C . 0.000 FFF C9 C . 0.000 FFF C10 C . 0.000 FFF C11 C . 0.000 FFF C12 C . 0.000 FFF C15 C . 0.000 FFF C13 C . 0.000 FFF C14 C . 0.000 FFF F1 F . 0.000 FFF F2 F . 0.000 FFF F3 F . 0.000 FFF HOA2 H . 0.000 FFF HOB2 H . 0.000 FFF HOB3 H . 0.000 FFF H11 H . 0.000 FFF H12 H . 0.000 FFF H2 H . 0.000 FFF H41 H . 0.000 FFF H42 H . 0.000 FFF H51 H . 0.000 FFF H52 H . 0.000 FFF H6 H . 0.000 FFF H81 H . 0.000 FFF H82 H . 0.000 FFF H91 H . 0.000 FFF H92 H . 0.000 FFF H10 H . 0.000 FFF H121 H . 0.000 FFF H122 H . 0.000 FFF H123 H . 0.000 FFF H151 H . 0.000 FFF H152 H . 0.000 FFF H153 H . 0.000 FFF H131 H . 0.000 FFF H132 H . 0.000 FFF H133 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FFF PA O3A single FFF PA O2A single FFF PA O1A double FFF PA O5A single FFF O2A HOA2 single FFF O5A C1 single FFF PB O2B single FFF PB O1B double FFF PB O3B single FFF PB O3A single FFF O2B HOB2 single FFF O3B HOB3 single FFF C1 C2 single FFF C1 H11 single FFF C1 H12 single FFF C2 C3 double FFF C2 H2 single FFF C3 C4 single FFF C3 C14 single FFF C4 C5 single FFF C4 H41 single FFF C4 H42 single FFF C5 C6 single FFF C5 H51 single FFF C5 H52 single FFF C6 C7 double FFF C6 H6 single FFF C7 C8 single FFF C7 C13 single FFF C8 C9 single FFF C8 H81 single FFF C8 H82 single FFF C9 C10 single FFF C9 H91 single FFF C9 H92 single FFF C10 C11 double FFF C10 H10 single FFF C11 C12 single FFF C11 C15 single FFF C12 H121 single FFF C12 H122 single FFF C12 H123 single FFF C15 H151 single FFF C15 H152 single FFF C15 H153 single FFF C13 H131 single FFF C13 H132 single FFF C13 H133 single FFF C14 F3 single FFF C14 F2 single FFF C14 F1 single # data_comp_FFO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FFO N1 N . 0.000 FFO C2 C . 0.000 FFO NA2 N . 0.000 FFO N3 N . 0.000 FFO C4 C . 0.000 FFO O4 O . 0.000 FFO C4A C . 0.000 FFO N5 N . 0.000 FFO C6 C . 0.000 FFO C7 C . 0.000 FFO N8 N . 0.000 FFO C8A C . 0.000 FFO C9 C . 0.000 FFO N10 N . 0.000 FFO C11 C . 0.000 FFO C12 C . 0.000 FFO C13 C . 0.000 FFO C14 C . 0.000 FFO C15 C . 0.000 FFO C16 C . 0.000 FFO C C . 0.000 FFO O O . 0.000 FFO N N . 0.000 FFO CA C . 0.000 FFO CB C . 0.000 FFO CG C . 0.000 FFO CD C . 0.000 FFO OE1 O . 0.000 FFO OE2 O . 0.000 FFO CT C . 0.000 FFO O1 O . 0.000 FFO O2 O . 0.000 FFO C5A C . 0.000 FFO O5B O . 0.000 FFO HN1 H . 0.000 FFO HN21 H . 0.000 FFO HN22 H . 0.000 FFO H7 H . 0.000 FFO H6 H . 0.000 FFO H91 H . 0.000 FFO H92 H . 0.000 FFO HN0 H . 0.000 FFO H12 H . 0.000 FFO H13 H . 0.000 FFO H15 H . 0.000 FFO H16 H . 0.000 FFO HN H . 0.000 FFO HA H . 0.000 FFO HB1 H . 0.000 FFO HB2 H . 0.000 FFO HG1 H . 0.000 FFO HG2 H . 0.000 FFO HOE2 H . 0.000 FFO HO2 H . 0.000 FFO H5A H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FFO N1 C2 single FFO N1 C8A single FFO N1 HN1 single FFO C2 NA2 single FFO C2 N3 double FFO NA2 HN21 single FFO NA2 HN22 single FFO N3 C4 single FFO C4 O4 double FFO C4 C4A single FFO C4A N5 single FFO C4A C8A double FFO N5 C6 single FFO N5 C5A single FFO C6 C7 single FFO C6 C9 single FFO C6 H6 single FFO C7 N8 double FFO C7 H7 single FFO N8 C8A single FFO C9 N10 single FFO C9 H91 single FFO C9 H92 single FFO N10 C14 single FFO N10 HN0 single FFO C11 C12 double FFO C11 C16 single FFO C11 C single FFO C12 C13 single FFO C12 H12 single FFO C13 C14 double FFO C13 H13 single FFO C14 C15 single FFO C15 C16 double FFO C15 H15 single FFO C16 H16 single FFO C O double FFO C N single FFO N CA single FFO N HN single FFO CA CB single FFO CA CT single FFO CA HA single FFO CB CG single FFO CB HB1 single FFO CB HB2 single FFO CG CD single FFO CG HG1 single FFO CG HG2 single FFO CD OE1 double FFO CD OE2 single FFO OE2 HOE2 single FFO CT O1 double FFO CT O2 single FFO O2 HO2 single FFO C5A O5B double FFO C5A H5A single # data_comp_FGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FGL N N . 0.000 FGL CA C . 0.000 FGL C C . 0.000 FGL O O . 0.000 FGL CB C . 0.000 FGL OG O . 0.000 FGL OXT O . 0.000 FGL H1 H . 0.000 FGL H2 H . 0.000 FGL HA H . 0.000 FGL HB H . 0.000 FGL 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 FGL N CA single FGL N H1 single FGL N H2 single FGL CA C single FGL CA CB single FGL CA HA single FGL C O double FGL C OXT single FGL CB OG double FGL CB HB single FGL OXT HXT single # data_comp_FHB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FHB C1 C . 0.000 FHB C2 C . 0.000 FHB C3 C . 0.000 FHB F3 F . 0.000 FHB C4 C . 0.000 FHB O4 O . 0.000 FHB C5 C . 0.000 FHB C6 C . 0.000 FHB C7 C . 0.000 FHB O1 O . 0.000 FHB O2 O . 0.000 FHB H2 H . 0.000 FHB HO4 H . 0.000 FHB H5 H . 0.000 FHB H6 H . 0.000 FHB 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 FHB C1 C2 double FHB C1 C6 single FHB C1 C7 single FHB C2 C3 single FHB C2 H2 single FHB C3 C4 double FHB C3 F3 single FHB C4 C5 single FHB C4 O4 single FHB O4 HO4 single FHB C5 C6 double FHB C5 H5 single FHB C6 H6 single FHB C7 O1 double FHB C7 O2 single FHB O2 HO2 single # data_comp_FHC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FHC C1 C . 0.000 FHC C7 C . 0.000 FHC C8 C . 0.000 FHC C9 C . 0.000 FHC O3 O . 0.000 FHC O2 O . -1.000 FHC F1 F . 0.000 FHC C6 C . 0.000 FHC C5 C . 0.000 FHC C4 C . 0.000 FHC O1 O . 0.000 FHC C3 C . 0.000 FHC C2 C . 0.000 FHC HC2 H . 0.000 FHC HC3 H . 0.000 FHC HC5 H . 0.000 FHC HC6 H . 0.000 FHC HC7 H . 0.000 FHC 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 FHC C1 C7 single FHC C1 C6 single FHC C1 C2 double FHC C7 C8 double FHC C7 HC7 single FHC C8 C9 single FHC C8 F1 single FHC C9 O3 double FHC C9 O2 single FHC C6 C5 double FHC C6 HC6 single FHC C5 C4 single FHC C5 HC5 single FHC C4 O1 single FHC C4 C3 double FHC O1 HO1 single FHC C3 C2 single FHC C3 HC3 single FHC C2 HC2 single # data_comp_FHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FHP C1 C . 0.000 FHP C2 C . 0.000 FHP C3 C . 0.000 FHP C4 C . 0.000 FHP C5 C . 0.000 FHP C6 C . 0.000 FHP C7 C . 0.000 FHP C8 C . 0.000 FHP C9 C . 0.000 FHP C10 C . 0.000 FHP C11 C . 0.000 FHP C12 C . 0.000 FHP C13 C . 0.000 FHP C14 C . 0.000 FHP C15 C . 0.000 FHP O1 O . 0.000 FHP O1A O . 0.000 FHP O2A O . 0.000 FHP O3A O . 0.000 FHP PA P . 0.000 FHP HO1 H . 0.000 FHP HOA2 H . 0.000 FHP HOA3 H . 0.000 FHP H1 H . 0.000 FHP H2 H . 0.000 FHP H41 H . 0.000 FHP H42 H . 0.000 FHP H51 H . 0.000 FHP H52 H . 0.000 FHP H6 H . 0.000 FHP H81 H . 0.000 FHP H82 H . 0.000 FHP H91 H . 0.000 FHP H92 H . 0.000 FHP H10 H . 0.000 FHP H121 H . 0.000 FHP H122 H . 0.000 FHP H123 H . 0.000 FHP H131 H . 0.000 FHP H132 H . 0.000 FHP H133 H . 0.000 FHP H141 H . 0.000 FHP H142 H . 0.000 FHP H143 H . 0.000 FHP H151 H . 0.000 FHP H152 H . 0.000 FHP 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 FHP C1 C2 single FHP C1 PA single FHP C1 O1 single FHP C1 H1 single FHP C2 C3 double FHP C2 H2 single FHP C3 C15 single FHP C3 C4 single FHP C4 C5 single FHP C4 H41 single FHP C4 H42 single FHP C5 C6 single FHP C5 H51 single FHP C5 H52 single FHP C6 C7 double FHP C6 H6 single FHP C7 C8 single FHP C7 C14 single FHP C8 C9 single FHP C8 H81 single FHP C8 H82 single FHP C9 C10 single FHP C9 H91 single FHP C9 H92 single FHP C10 C11 double FHP C10 H10 single FHP C11 C12 single FHP C11 C13 single FHP C12 H121 single FHP C12 H122 single FHP C12 H123 single FHP C13 H131 single FHP C13 H132 single FHP C13 H133 single FHP C14 H141 single FHP C14 H142 single FHP C14 H143 single FHP C15 H151 single FHP C15 H152 single FHP C15 H153 single FHP O1 HO1 single FHP O1A PA double FHP O2A PA single FHP O2A HOA2 single FHP O3A PA single FHP O3A HOA3 single # data_comp_FII # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FII C1 C . 0.000 FII C2 C . 0.000 FII C6 C . 0.000 FII C10 C . 0.000 FII C11 C . 0.000 FII C12 C . 0.000 FII C15 C . 0.000 FII C18 C . 0.000 FII C22 C . 0.000 FII C23 C . 0.000 FII C24 C . 0.000 FII C27 C . 0.000 FII C30 C . 0.000 FII C34 C . 0.000 FII C35 C . 0.000 FII O36 O . 0.000 FII N42 N . 0.000 FII C43 C . 0.000 FII O44 O . 0.000 FII C45 C . 0.000 FII P46 P . 0.000 FII O49 O . 0.000 FII O50 O . 0.000 FII O51 O . 0.000 FII H11 H . 0.000 FII H12 H . 0.000 FII H13 H . 0.000 FII H61 H . 0.000 FII H62 H . 0.000 FII H63 H . 0.000 FII H101 H . 0.000 FII H111 H . 0.000 FII H112 H . 0.000 FII H121 H . 0.000 FII H122 H . 0.000 FII H181 H . 0.000 FII H182 H . 0.000 FII H183 H . 0.000 FII H221 H . 0.000 FII H231 H . 0.000 FII H232 H . 0.000 FII H241 H . 0.000 FII H242 H . 0.000 FII H301 H . 0.000 FII H302 H . 0.000 FII H303 H . 0.000 FII H341 H . 0.000 FII H351 H . 0.000 FII H352 H . 0.000 FII HN1 H . 0.000 FII H451 H . 0.000 FII H452 H . 0.000 FII H511 H . 0.000 FII H501 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FII C1 C2 single FII C1 H11 single FII C1 H12 single FII C1 H13 single FII C2 C6 single FII C2 C10 double FII C6 H61 single FII C6 H62 single FII C6 H63 single FII C10 C11 single FII C10 H101 single FII C11 C12 single FII C11 H111 single FII C11 H112 single FII C12 C15 single FII C12 H121 single FII C12 H122 single FII C15 C18 single FII C15 C22 double FII C18 H181 single FII C18 H182 single FII C18 H183 single FII C22 C23 single FII C22 H221 single FII C23 C24 single FII C23 H231 single FII C23 H232 single FII C24 C27 single FII C24 H241 single FII C24 H242 single FII C27 C30 single FII C27 C34 double FII C30 H301 single FII C30 H302 single FII C30 H303 single FII C34 C35 single FII C34 H341 single FII C35 O36 single FII C35 H351 single FII C35 H352 single FII O36 N42 single FII N42 C43 single FII N42 HN1 single FII C43 O44 double FII C43 C45 single FII C45 P46 single FII C45 H451 single FII C45 H452 single FII P46 O49 double FII P46 O50 single FII P46 O51 single FII O50 H501 single FII O51 H511 single # data_comp_FIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FIP C3 C . 0.000 FIP C9 C . 0.000 FIP C8 C . 0.000 FIP C4 C . 0.000 FIP C2 C . 0.000 FIP N1 N . 0.000 FIP C7 C . 0.000 FIP C5 C . 0.000 FIP C6 C . 0.000 FIP F F . 0.000 FIP C3P C . 0.000 FIP C2P C . 0.000 FIP C1P C . 0.000 FIP P P . 0.000 FIP OP1 O . 0.000 FIP OP2 O . 0.000 FIP OP3 O . 0.000 FIP OP4 O . 0.000 FIP H4 H . 0.000 FIP H2 H . 0.000 FIP HN1 H . 0.000 FIP H7 H . 0.000 FIP H6 H . 0.000 FIP H3P1 H . 0.000 FIP H3P2 H . 0.000 FIP H2P1 H . 0.000 FIP H2P2 H . 0.000 FIP H1P1 H . 0.000 FIP H1P2 H . 0.000 FIP HO2 H . 0.000 FIP 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 FIP C3 C9 single FIP C3 C2 double FIP C3 C3P single FIP C9 C8 double FIP C9 C4 single FIP C8 N1 single FIP C8 C7 single FIP C4 C5 double FIP C4 H4 single FIP C2 N1 single FIP C2 H2 single FIP N1 HN1 single FIP C7 C6 double FIP C7 H7 single FIP C5 C6 single FIP C5 F single FIP C6 H6 single FIP C3P C2P single FIP C3P H3P1 single FIP C3P H3P2 single FIP C2P C1P single FIP C2P H2P1 single FIP C2P H2P2 single FIP C1P OP4 single FIP C1P H1P1 single FIP C1P H1P2 single FIP P OP1 double FIP P OP2 single FIP P OP3 single FIP P OP4 single FIP OP2 HO2 single FIP OP3 HO3 single # data_comp_FKA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FKA O1 O . 0.000 FKA C1 C . 0.000 FKA O2 O . 0.000 FKA C2 C . 0.000 FKA C3 C . 0.000 FKA C4 C . 0.000 FKA C5 C . 0.000 FKA C6 C . 0.000 FKA N1 N . 0.000 FKA C7 C . 0.000 FKA O3 O . 0.000 FKA C8 C . 0.000 FKA O4 O . 0.000 FKA C9 C . 0.000 FKA C10 C . 0.000 FKA C11 C . 0.000 FKA C12 C . 0.000 FKA C13 C . 0.000 FKA O5 O . 0.000 FKA O6 O . 0.000 FKA C34 C . 0.000 FKA O7 O . 0.000 FKA C42 C . 0.000 FKA C14 C . 0.000 FKA O8 O . 0.000 FKA C43 C . 0.000 FKA C15 C . 0.000 FKA C16 C . 0.000 FKA C35 C . 0.000 FKA C17 C . 0.000 FKA C18 C . 0.000 FKA C36 C . 0.000 FKA C19 C . 0.000 FKA C20 C . 0.000 FKA C37 C . 0.000 FKA C21 C . 0.000 FKA O9 O . 0.000 FKA C22 C . 0.000 FKA C23 C . 0.000 FKA O10 O . 0.000 FKA C24 C . 0.000 FKA C40 C . 0.000 FKA C25 C . 0.000 FKA C26 C . 0.000 FKA C41 C . 0.000 FKA C27 C . 0.000 FKA C28 C . 0.000 FKA C29 C . 0.000 FKA C30 C . 0.000 FKA C31 C . 0.000 FKA C32 C . 0.000 FKA C33 C . 0.000 FKA O11 O . 0.000 FKA C44 C . 0.000 FKA O12 O . 0.000 FKA C51 C . 0.000 FKA O17 O . 0.000 FKA C50 C . 0.000 FKA O23 O . 0.000 FKA N2 N . 0.000 FKA C49 C . 0.000 FKA C47 C . 0.000 FKA C46 C . 0.000 FKA C45 C . 0.000 FKA C39 C . 0.000 FKA C38 C . 0.000 FKA C48 C . 0.000 FKA H2 H . 0.000 FKA H31 H . 0.000 FKA H32 H . 0.000 FKA H41 H . 0.000 FKA H42 H . 0.000 FKA H51 H . 0.000 FKA H52 H . 0.000 FKA H61 H . 0.000 FKA H62 H . 0.000 FKA H10 H . 0.000 FKA H111 H . 0.000 FKA H112 H . 0.000 FKA H12 H . 0.000 FKA H13 H . 0.000 FKA HO6 H . 0.000 FKA H341 H . 0.000 FKA H342 H . 0.000 FKA H343 H . 0.000 FKA H421 H . 0.000 FKA H422 H . 0.000 FKA H423 H . 0.000 FKA H14 H . 0.000 FKA H431 H . 0.000 FKA H432 H . 0.000 FKA H433 H . 0.000 FKA H151 H . 0.000 FKA H152 H . 0.000 FKA H16 H . 0.000 FKA H351 H . 0.000 FKA H352 H . 0.000 FKA H353 H . 0.000 FKA H171 H . 0.000 FKA H172 H . 0.000 FKA H361 H . 0.000 FKA H362 H . 0.000 FKA H363 H . 0.000 FKA H19 H . 0.000 FKA H20 H . 0.000 FKA H371 H . 0.000 FKA H372 H . 0.000 FKA H221 H . 0.000 FKA H222 H . 0.000 FKA H23 H . 0.000 FKA HO0 H . 0.000 FKA H24 H . 0.000 FKA H401 H . 0.000 FKA H402 H . 0.000 FKA H403 H . 0.000 FKA H25 H . 0.000 FKA H411 H . 0.000 FKA H412 H . 0.000 FKA H413 H . 0.000 FKA H27 H . 0.000 FKA H28 H . 0.000 FKA H291 H . 0.000 FKA H292 H . 0.000 FKA H30 H . 0.000 FKA H_31 H . 0.000 FKA H321 H . 0.000 FKA H322 H . 0.000 FKA H331 H . 0.000 FKA H332 H . 0.000 FKA H441 H . 0.000 FKA H442 H . 0.000 FKA H443 H . 0.000 FKA HO2 H . 0.000 FKA H511 H . 0.000 FKA H512 H . 0.000 FKA HN2 H . 0.000 FKA H491 H . 0.000 FKA H492 H . 0.000 FKA H46 H . 0.000 FKA H45 H . 0.000 FKA H39 H . 0.000 FKA H38 H . 0.000 FKA H48 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FKA O1 C1 single FKA O1 C25 single FKA C1 O2 double FKA C1 C2 single FKA C2 C3 single FKA C2 N1 single FKA C2 H2 single FKA C3 C4 single FKA C3 H31 single FKA C3 H32 single FKA C4 C5 single FKA C4 H41 single FKA C4 H42 single FKA C5 C6 single FKA C5 H51 single FKA C5 H52 single FKA C6 N1 single FKA C6 H61 single FKA C6 H62 single FKA N1 C7 single FKA C7 O3 double FKA C7 C8 single FKA C8 O4 double FKA C8 C9 single FKA C9 C10 single FKA C9 O5 single FKA C9 O6 single FKA C10 C11 single FKA C10 C34 single FKA C10 H10 single FKA C11 C12 single FKA C11 H111 single FKA C11 H112 single FKA C12 C13 single FKA C12 O7 single FKA C12 H12 single FKA C13 O5 single FKA C13 C14 single FKA C13 H13 single FKA O6 HO6 single FKA C34 H341 single FKA C34 H342 single FKA C34 H343 single FKA O7 C42 single FKA C42 H421 single FKA C42 H422 single FKA C42 H423 single FKA C14 O8 single FKA C14 C15 single FKA C14 H14 single FKA O8 C43 single FKA C43 H431 single FKA C43 H432 single FKA C43 H433 single FKA C15 C16 single FKA C15 H151 single FKA C15 H152 single FKA C16 C35 single FKA C16 C17 single FKA C16 H16 single FKA C35 H351 single FKA C35 H352 single FKA C35 H353 single FKA C17 C18 single FKA C17 H171 single FKA C17 H172 single FKA C18 C36 single FKA C18 C19 double FKA C36 H361 single FKA C36 H362 single FKA C36 H363 single FKA C19 C20 single FKA C19 H19 single FKA C20 C37 single FKA C20 C21 single FKA C20 H20 single FKA C37 C51 single FKA C37 H371 single FKA C37 H372 single FKA C21 O9 double FKA C21 C22 single FKA C22 C23 single FKA C22 H221 single FKA C22 H222 single FKA C23 O10 single FKA C23 C24 single FKA C23 H23 single FKA O10 HO0 single FKA C24 C40 single FKA C24 C25 single FKA C24 H24 single FKA C40 H401 single FKA C40 H402 single FKA C40 H403 single FKA C25 C26 single FKA C25 H25 single FKA C26 C41 single FKA C26 C27 double FKA C41 H411 single FKA C41 H412 single FKA C41 H413 single FKA C27 C28 single FKA C27 H27 single FKA C28 C29 single FKA C28 C33 single FKA C28 H28 single FKA C29 C30 single FKA C29 H291 single FKA C29 H292 single FKA C30 C31 single FKA C30 O11 single FKA C30 H30 single FKA C31 C32 single FKA C31 O12 single FKA C31 H_31 single FKA C32 C33 single FKA C32 H321 single FKA C32 H322 single FKA C33 H331 single FKA C33 H332 single FKA O11 C44 single FKA C44 H441 single FKA C44 H442 single FKA C44 H443 single FKA O12 HO2 single FKA C51 O17 single FKA C51 H511 single FKA C51 H512 single FKA O17 C50 single FKA C50 O23 double FKA C50 N2 single FKA N2 C49 single FKA N2 HN2 single FKA C49 C47 single FKA C49 H491 single FKA C49 H492 single FKA C47 C46 double FKA C47 C48 single FKA C46 C45 single FKA C46 H46 single FKA C45 C39 double FKA C45 H45 single FKA C39 C38 single FKA C39 H39 single FKA C38 C48 double FKA C38 H38 single FKA C48 H48 single # data_comp_FKP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FKP C1 C . 0.000 FKP O2 O . 0.000 FKP C2 C . 0.000 FKP C3 C . 0.000 FKP C4 C . 0.000 FKP C5 C . 0.000 FKP C6 C . 0.000 FKP O3 O . 0.000 FKP C7 C . 0.000 FKP O4 O . 0.000 FKP C8 C . 0.000 FKP O1 O . 0.000 FKP C9 C . 0.000 FKP O6 O . 0.000 FKP C10 C . 0.000 FKP C11 C . 0.000 FKP O7 O . 0.000 FKP C12 C . 0.000 FKP C13 C . 0.000 FKP C14 C . 0.000 FKP C15 C . 0.000 FKP C16 C . 0.000 FKP C17 C . 0.000 FKP C18 C . 0.000 FKP C19 C . 0.000 FKP C20 C . 0.000 FKP C21 C . 0.000 FKP O5 O . 0.000 FKP C22 C . 0.000 FKP C23 C . 0.000 FKP C24 C . 0.000 FKP C25 C . 0.000 FKP N1 N . 0.000 FKP C26 C . 0.000 FKP C27 C . 0.000 FKP N2 N . 0.000 FKP C28 C . 0.000 FKP C29 C . 0.000 FKP C30 C . 0.000 FKP H1 H . 0.000 FKP HO2 H . 0.000 FKP H21 H . 0.000 FKP H22 H . 0.000 FKP H31 H . 0.000 FKP H32 H . 0.000 FKP H5 H . 0.000 FKP H6 H . 0.000 FKP HO3 H . 0.000 FKP H7 H . 0.000 FKP HO6 H . 0.000 FKP H121 H . 0.000 FKP H122 H . 0.000 FKP H14 H . 0.000 FKP H151 H . 0.000 FKP H152 H . 0.000 FKP H161 H . 0.000 FKP H162 H . 0.000 FKP H163 H . 0.000 FKP H171 H . 0.000 FKP H172 H . 0.000 FKP H173 H . 0.000 FKP H181 H . 0.000 FKP H182 H . 0.000 FKP H183 H . 0.000 FKP H191 H . 0.000 FKP H192 H . 0.000 FKP H193 H . 0.000 FKP H201 H . 0.000 FKP H202 H . 0.000 FKP H203 H . 0.000 FKP H221 H . 0.000 FKP H222 H . 0.000 FKP H231 H . 0.000 FKP H232 H . 0.000 FKP H241 H . 0.000 FKP H242 H . 0.000 FKP H251 H . 0.000 FKP H252 H . 0.000 FKP H261 H . 0.000 FKP H262 H . 0.000 FKP H271 H . 0.000 FKP H272 H . 0.000 FKP H281 H . 0.000 FKP H282 H . 0.000 FKP H291 H . 0.000 FKP H292 H . 0.000 FKP H301 H . 0.000 FKP H302 H . 0.000 FKP 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 FKP C1 C2 single FKP C1 C10 single FKP C1 O2 single FKP C1 H1 single FKP O2 HO2 single FKP C2 C3 single FKP C2 H21 single FKP C2 H22 single FKP C3 C4 single FKP C3 H31 single FKP C3 H32 single FKP C4 C5 single FKP C4 C18 single FKP C4 C19 single FKP C5 C6 single FKP C5 C10 single FKP C5 H5 single FKP C6 C7 single FKP C6 O3 single FKP C6 H6 single FKP O3 HO3 single FKP C7 C8 single FKP C7 O4 single FKP C7 H7 single FKP O4 C21 single FKP C8 C9 single FKP C8 C17 single FKP C8 O1 single FKP O1 C13 single FKP C9 C10 single FKP C9 C11 single FKP C9 O6 single FKP O6 HO6 single FKP C10 C20 single FKP C11 C12 single FKP C11 O7 double FKP C12 C13 single FKP C12 H121 single FKP C12 H122 single FKP C13 C14 single FKP C13 C16 single FKP C14 C15 double FKP C14 H14 single FKP C15 H151 single FKP C15 H152 single FKP C16 H161 single FKP C16 H162 single FKP C16 H163 single FKP C17 H171 single FKP C17 H172 single FKP C17 H173 single FKP C18 H181 single FKP C18 H182 single FKP C18 H183 single FKP C19 H191 single FKP C19 H192 single FKP C19 H193 single FKP C20 H201 single FKP C20 H202 single FKP C20 H203 single FKP C21 C22 single FKP C21 O5 double FKP C22 C23 single FKP C22 H221 single FKP C22 H222 single FKP C23 C24 single FKP C23 H231 single FKP C23 H232 single FKP C24 C25 single FKP C24 H241 single FKP C24 H242 single FKP C25 N1 single FKP C25 H251 single FKP C25 H252 single FKP N1 C26 single FKP N1 C29 single FKP C26 C27 single FKP C26 H261 single FKP C26 H262 single FKP C27 N2 single FKP C27 H271 single FKP C27 H272 single FKP N2 C28 single FKP N2 C30 single FKP C28 C29 single FKP C28 H281 single FKP C28 H282 single FKP C29 H291 single FKP C29 H292 single FKP C30 H301 single FKP C30 H302 single FKP C30 H303 single # data_comp_FL9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FL9 C2 C . 0.000 FL9 C3 C . 0.000 FL9 C3A C . 0.000 FL9 C4 C . 0.000 FL9 C5 C . 0.000 FL9 C6 C . 0.000 FL9 C7 C . 0.000 FL9 C7A C . 0.000 FL9 C21 C . 0.000 FL9 C1* C . 0.000 FL9 C2* C . 0.000 FL9 C3* C . 0.000 FL9 C4* C . 0.000 FL9 C5* C . 0.000 FL9 C6* C . 0.000 FL9 BR1 BR . 0.000 FL9 BR2 BR . 0.000 FL9 O1 O . 0.000 FL9 O3 O . 0.000 FL9 O4 O . 0.000 FL9 O6 O . 0.000 FL9 O2* O . 0.000 FL9 O4* O . 0.000 FL9 H5 H . 0.000 FL9 H7 H . 0.000 FL9 H21 H . 0.000 FL9 H6* H . 0.000 FL9 HO4 H . 0.000 FL9 HO6 H . 0.000 FL9 HO2* H . 0.000 FL9 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 FL9 C2 C3 single FL9 C2 C21 double FL9 C2 O1 single FL9 C3 C3A single FL9 C3 O3 double FL9 C3A C4 double FL9 C3A C7A single FL9 C4 C5 single FL9 C4 O4 single FL9 C5 C6 double FL9 C5 H5 single FL9 C6 C7 single FL9 C6 O6 single FL9 C7 C7A double FL9 C7 H7 single FL9 C7A O1 single FL9 C21 C1* single FL9 C21 H21 single FL9 C1* C2* double FL9 C1* C6* single FL9 C2* C3* single FL9 C2* O2* single FL9 C3* C4* double FL9 C3* BR1 single FL9 C4* C5* single FL9 C4* O4* single FL9 C5* C6* double FL9 C5* BR2 single FL9 C6* H6* single FL9 O4 HO4 single FL9 O6 HO6 single FL9 O2* HO2* single FL9 O4* HO4* single # data_comp_FLA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FLA N N . 0.000 FLA CA C . 0.000 FLA C C . 0.000 FLA O O . 0.000 FLA CB C . 0.000 FLA OXT O . 0.000 FLA F1 F . 0.000 FLA F2 F . 0.000 FLA F3 F . 0.000 FLA H H . 0.000 FLA HN2 H . 0.000 FLA HA H . 0.000 FLA 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 FLA N CA single FLA N H single FLA N HN2 single FLA CA C single FLA CA CB single FLA CA HA single FLA C O double FLA C OXT single FLA CB F1 single FLA CB F2 single FLA CB F3 single FLA OXT HXT single # data_comp_FLC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FLC CAC C . 0.000 FLC CA C . 0.000 FLC CB C . 0.000 FLC CBC C . 0.000 FLC CG C . 0.000 FLC CGC C . 0.000 FLC OA1 O . 0.000 FLC OA2 O . -1.000 FLC OB1 O . 0.000 FLC OB2 O . -1.000 FLC OG1 O . 0.000 FLC OG2 O . -1.000 FLC OHB O . 0.000 FLC HA1 H . 0.000 FLC HA2 H . 0.000 FLC HOB H . 0.000 FLC HG1 H . 0.000 FLC HG2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FLC CAC CA single FLC CAC OA1 double FLC CAC OA2 single FLC CA CB single FLC CA HA1 single FLC CA HA2 single FLC CB CBC single FLC CB CG single FLC CB OHB single FLC CBC OB1 double FLC CBC OB2 single FLC CG CGC single FLC CG HG1 single FLC CG HG2 single FLC CGC OG1 double FLC CGC OG2 single FLC OHB HOB single # data_comp_FLD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FLD C1 C . 0.000 FLD N2 N . 1.000 FLD C3 C . 0.000 FLD C4 C . 0.000 FLD C5 C . 0.000 FLD C6 C . 0.000 FLD N7 N . 0.000 FLD C8 C . 0.000 FLD C9 C . 0.000 FLD C10 C . 0.000 FLD O10 O . 0.000 FLD C11 C . 0.000 FLD C12 C . 0.000 FLD C13 C . 0.000 FLD C14 C . 0.000 FLD C15 C . 0.000 FLD C16 C . 0.000 FLD C17 C . 0.000 FLD C18 C . 0.000 FLD C19 C . 0.000 FLD C20 C . 0.000 FLD N21 N . 1.000 FLD C22 C . 0.000 FLD C23 C . 0.000 FLD C24 C . 0.000 FLD XC1 C . 0.000 FLD XN2 N . 1.000 FLD XC3 C . 0.000 FLD XC4 C . 0.000 FLD XC5 C . 0.000 FLD XC6 C . 0.000 FLD XN7 N . 0.000 FLD XC8 C . 0.000 FLD XC9 C . 0.000 FLD XC10 C . 0.000 FLD XO10 O . 0.000 FLD XC11 C . 0.000 FLD XC12 C . 0.000 FLD XC13 C . 0.000 FLD XC14 C . 0.000 FLD XC15 C . 0.000 FLD XC16 C . 0.000 FLD XC17 C . 0.000 FLD XC18 C . 0.000 FLD XC19 C . 0.000 FLD XC20 C . 0.000 FLD XN21 N . 1.000 FLD XC22 C . 0.000 FLD XC23 C . 0.000 FLD XC24 C . 0.000 FLD H1 H . 0.000 FLD H3 H . 0.000 FLD H4 H . 0.000 FLD H5 H . 0.000 FLD H6 H . 0.000 FLD HN7 H . 0.000 FLD H8 H . 0.000 FLD H9 H . 0.000 FLD H11 H . 0.000 FLD H181 H . 0.000 FLD H182 H . 0.000 FLD H183 H . 0.000 FLD H191 H . 0.000 FLD H192 H . 0.000 FLD H201 H . 0.000 FLD H202 H . 0.000 FLD HN21 H . 0.000 FLD HN22 H . 0.000 FLD H221 H . 0.000 FLD H222 H . 0.000 FLD H231 H . 0.000 FLD H232 H . 0.000 FLD H241 H . 0.000 FLD H242 H . 0.000 FLD XH1 H . 0.000 FLD XH3 H . 0.000 FLD XH4 H . 0.000 FLD XH5 H . 0.000 FLD XH6 H . 0.000 FLD XHN7 H . 0.000 FLD XH8 H . 0.000 FLD XH9 H . 0.000 FLD XH11 H . 0.000 FLD HX81 H . 0.000 FLD HX82 H . 0.000 FLD HX83 H . 0.000 FLD HX91 H . 0.000 FLD HX92 H . 0.000 FLD HX01 H . 0.000 FLD HX02 H . 0.000 FLD XHN1 H . 0.000 FLD XHN2 H . 0.000 FLD HX21 H . 0.000 FLD HX22 H . 0.000 FLD HX31 H . 0.000 FLD HX32 H . 0.000 FLD HX41 H . 0.000 FLD HX42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FLD C1 N2 double FLD C1 C17 single FLD C1 H1 single FLD N2 C3 single FLD N2 C19 single FLD C3 C4 double FLD C3 H3 single FLD C4 C12 single FLD C4 H4 single FLD C5 C6 double FLD C5 C12 single FLD C5 H5 single FLD C6 C13 single FLD C6 H6 single FLD N7 C13 single FLD N7 C14 single FLD N7 HN7 single FLD C8 C14 double FLD C8 C9 single FLD C8 H8 single FLD C9 C10 double FLD C9 H9 single FLD C10 O10 single FLD C10 C11 single FLD O10 C18 single FLD C11 C15 double FLD C11 H11 single FLD C12 C17 double FLD C13 C16 double FLD C14 C15 single FLD C15 C16 single FLD C16 C17 single FLD C18 H181 single FLD C18 H182 single FLD C18 H183 single FLD C19 C20 single FLD C19 H191 single FLD C19 H192 single FLD C20 N21 single FLD C20 H201 single FLD C20 H202 single FLD N21 C22 single FLD N21 HN21 single FLD N21 HN22 single FLD C22 C23 single FLD C22 H221 single FLD C22 H222 single FLD C23 C24 single FLD C23 H231 single FLD C23 H232 single FLD C24 XC24 single FLD C24 H241 single FLD C24 H242 single FLD XC1 XN2 double FLD XC1 XC17 single FLD XC1 XH1 single FLD XN2 XC3 single FLD XN2 XC19 single FLD XC3 XC4 double FLD XC3 XH3 single FLD XC4 XC12 single FLD XC4 XH4 single FLD XC5 XC6 double FLD XC5 XC12 single FLD XC5 XH5 single FLD XC6 XC13 single FLD XC6 XH6 single FLD XN7 XC13 single FLD XN7 XC14 single FLD XN7 XHN7 single FLD XC8 XC14 double FLD XC8 XC9 single FLD XC8 XH8 single FLD XC9 XC10 double FLD XC9 XH9 single FLD XC10 XO10 single FLD XC10 XC11 single FLD XO10 XC18 single FLD XC11 XC15 double FLD XC11 XH11 single FLD XC12 XC17 double FLD XC13 XC16 double FLD XC14 XC15 single FLD XC15 XC16 single FLD XC16 XC17 single FLD XC18 HX81 single FLD XC18 HX82 single FLD XC18 HX83 single FLD XC19 XC20 single FLD XC19 HX91 single FLD XC19 HX92 single FLD XC20 XN21 single FLD XC20 HX01 single FLD XC20 HX02 single FLD XN21 XC22 single FLD XN21 XHN1 single FLD XN21 XHN2 single FLD XC22 XC23 single FLD XC22 HX21 single FLD XC22 HX22 single FLD XC23 XC24 single FLD XC23 HX31 single FLD XC23 HX32 single FLD XC24 HX41 single FLD XC24 HX42 single # data_comp_FLE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FLE N N . 0.000 FLE CA C . 0.000 FLE CB C . 0.000 FLE CG C . 0.000 FLE CD1 C . 0.000 FLE CD2 C . 0.000 FLE C C . 0.000 FLE OXT O . 0.000 FLE O O . 0.000 FLE C2 C . 0.000 FLE O3 O . 0.000 FLE C4 C . 0.000 FLE O8 O . 0.000 FLE C5 C . 0.000 FLE C6 C . 0.000 FLE C7 C . 0.000 FLE HN H . 0.000 FLE HA H . 0.000 FLE HB1 H . 0.000 FLE HB2 H . 0.000 FLE HG H . 0.000 FLE HD11 H . 0.000 FLE HD12 H . 0.000 FLE HD13 H . 0.000 FLE HD21 H . 0.000 FLE HD22 H . 0.000 FLE HD23 H . 0.000 FLE HXT H . 0.000 FLE H5 H . 0.000 FLE H6 H . 0.000 FLE H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FLE N CA single FLE N C2 single FLE N HN single FLE CA CB single FLE CA C single FLE CA HA single FLE CB CG single FLE CB HB1 single FLE CB HB2 single FLE CG CD1 single FLE CG CD2 single FLE CG HG single FLE CD1 HD11 single FLE CD1 HD12 single FLE CD1 HD13 single FLE CD2 HD21 single FLE CD2 HD22 single FLE CD2 HD23 single FLE C O double FLE C OXT single FLE OXT HXT single FLE C2 O3 double FLE C2 C4 single FLE C4 O8 single FLE C4 C5 double FLE O8 C7 single FLE C5 C6 single FLE C5 H5 single FLE C6 C7 double FLE C6 H6 single FLE C7 H7 single # data_comp_FLP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FLP C C . 0.000 FLP C1 C . 0.000 FLP C2 C . 0.000 FLP C3 C . 0.000 FLP C4 C . 0.000 FLP C5 C . 0.000 FLP C6 C . 0.000 FLP C7 C . 0.000 FLP C8 C . 0.000 FLP C9 C . 0.000 FLP C10 C . 0.000 FLP C11 C . 0.000 FLP C12 C . 0.000 FLP C13 C . 0.000 FLP C14 C . 0.000 FLP O O . 0.000 FLP O1 O . 0.000 FLP F F . 0.000 FLP H H . 0.000 FLP H1 H . 0.000 FLP H3 H . 0.000 FLP H4 H . 0.000 FLP H5 H . 0.000 FLP H7 H . 0.000 FLP H8 H . 0.000 FLP H10 H . 0.000 FLP H12 H . 0.000 FLP H131 H . 0.000 FLP H132 H . 0.000 FLP H133 H . 0.000 FLP 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 FLP C C1 double FLP C C5 single FLP C H single FLP C1 C2 single FLP C1 H1 single FLP C2 C3 double FLP C2 C6 single FLP C3 C4 single FLP C3 H3 single FLP C4 C5 double FLP C4 H4 single FLP C5 H5 single FLP C6 C7 double FLP C6 C11 single FLP C7 C8 single FLP C7 H7 single FLP C8 C9 double FLP C8 H8 single FLP C9 C10 single FLP C9 C12 single FLP C10 C11 double FLP C10 H10 single FLP C11 F single FLP C12 C13 single FLP C12 C14 single FLP C12 H12 single FLP C13 H131 single FLP C13 H132 single FLP C13 H133 single FLP C14 O double FLP C14 O1 single FLP O1 HO1 single # data_comp_FLU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FLU C1 C . 0.000 FLU O1 O . 0.000 FLU C2 C . 0.000 FLU C3 C . 0.000 FLU O2 O . 0.000 FLU C4 C . 0.000 FLU C5 C . 0.000 FLU C6 C . 0.000 FLU O3 O . 0.000 FLU C7 C . 0.000 FLU C8 C . 0.000 FLU C9 C . 0.000 FLU C10 C . 0.000 FLU C11 C . 0.000 FLU C12 C . 0.000 FLU C13 C . 0.000 FLU C14 C . 0.000 FLU C15 C . 0.000 FLU C16 C . 0.000 FLU C17 C . 0.000 FLU C18 C . 0.000 FLU C19 C . 0.000 FLU C20 C . 0.000 FLU O4 O . 0.000 FLU O5 O . 0.000 FLU H2 H . 0.000 FLU H5 H . 0.000 FLU H7 H . 0.000 FLU H8 H . 0.000 FLU H12 H . 0.000 FLU H13 H . 0.000 FLU H15 H . 0.000 FLU H16 H . 0.000 FLU H17 H . 0.000 FLU H18 H . 0.000 FLU HO1 H . 0.000 FLU 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 FLU C1 O1 single FLU C1 C2 double FLU C1 C13 single FLU O1 HO1 single FLU C2 C3 single FLU C2 H2 single FLU C3 O2 single FLU C3 C11 double FLU O2 C4 single FLU C4 C5 double FLU C4 C9 single FLU C5 C6 single FLU C5 H5 single FLU C6 O3 double FLU C6 C7 single FLU C7 C8 double FLU C7 H7 single FLU C8 C9 single FLU C8 H8 single FLU C9 C10 double FLU C10 C11 single FLU C10 C14 single FLU C11 C12 single FLU C12 C13 double FLU C12 H12 single FLU C13 H13 single FLU C14 C15 double FLU C14 C19 single FLU C15 C16 single FLU C15 H15 single FLU C16 C17 double FLU C16 H16 single FLU C17 C18 single FLU C17 H17 single FLU C18 C19 double FLU C18 H18 single FLU C19 C20 single FLU C20 O4 double FLU C20 O5 single FLU O5 HO5 single # data_comp_FLX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FLX N N . 0.000 FLX C17 C . 0.000 FLX O5 O . 0.000 FLX C18 C . 0.000 FLX O6 O . 0.000 FLX C19 C . 0.000 FLX C20 C . 0.000 FLX C21 C . 0.000 FLX CA C . 0.000 FLX CB C . 0.000 FLX CG C . 0.000 FLX CD1 C . 0.000 FLX CD2 C . 0.000 FLX C C . 0.000 FLX O O . 0.000 FLX N1 N . 0.000 FLX C1 C . 0.000 FLX C2 C . 0.000 FLX C3 C . 0.000 FLX C6 C . 0.000 FLX C5 C . 0.000 FLX C7 C . 0.000 FLX C4 C . 0.000 FLX N2 N . 0.000 FLX C10 C . 0.000 FLX C8 C . 0.000 FLX C9 C . 0.000 FLX P1 P . 0.000 FLX O1 O . 0.000 FLX O2 O . 0.000 FLX O3 O . 0.000 FLX HN H . 0.000 FLX H19 H . 0.000 FLX H20 H . 0.000 FLX H_21 H . 0.000 FLX HA H . 0.000 FLX HB1 H . 0.000 FLX HB2 H . 0.000 FLX HG H . 0.000 FLX HD11 H . 0.000 FLX HD12 H . 0.000 FLX HD13 H . 0.000 FLX HD21 H . 0.000 FLX HD22 H . 0.000 FLX HD23 H . 0.000 FLX HN1 H . 0.000 FLX H1 H . 0.000 FLX H21 H . 0.000 FLX H22 H . 0.000 FLX H7 H . 0.000 FLX H4 H . 0.000 FLX HN2 H . 0.000 FLX H10 H . 0.000 FLX H8 H . 0.000 FLX H9 H . 0.000 FLX HOP2 H . 0.000 FLX 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 FLX N C17 single FLX N CA single FLX N HN single FLX C17 O5 double FLX C17 C18 single FLX C18 O6 single FLX C18 C19 double FLX O6 C21 single FLX C19 C20 single FLX C19 H19 single FLX C20 C21 double FLX C20 H20 single FLX C21 H_21 single FLX CA CB single FLX CA C single FLX CA HA single FLX CB CG single FLX CB HB1 single FLX CB HB2 single FLX CG CD1 single FLX CG CD2 single FLX CG HG single FLX CD1 HD11 single FLX CD1 HD12 single FLX CD1 HD13 single FLX CD2 HD21 single FLX CD2 HD22 single FLX CD2 HD23 single FLX C O double FLX C N1 single FLX N1 C1 single FLX N1 HN1 single FLX C1 C2 single FLX C1 P1 single FLX C1 H1 single FLX C2 C3 single FLX C2 H21 single FLX C2 H22 single FLX C3 C4 double FLX C3 C6 single FLX C6 C5 double FLX C6 C7 single FLX C5 N2 single FLX C5 C10 single FLX C7 C8 double FLX C7 H7 single FLX C4 N2 single FLX C4 H4 single FLX N2 HN2 single FLX C10 C9 double FLX C10 H10 single FLX C8 C9 single FLX C8 H8 single FLX C9 H9 single FLX P1 O1 double FLX P1 O2 single FLX P1 O3 single FLX O2 HOP2 single FLX O3 HOP3 single # data_comp_FMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FMA N1 N . 0.000 FMA C2 C . 0.000 FMA O2 O . 0.000 FMA N3 N . 0.000 FMA C4 C . 0.000 FMA O4 O . 0.000 FMA C4A C . 0.000 FMA N5 N . 0.000 FMA C5A C . 0.000 FMA C6 C . 0.000 FMA C7 C . 0.000 FMA C7M C . 0.000 FMA C8 C . 0.000 FMA C8M C . 0.000 FMA C9 C . 0.000 FMA C9A C . 0.000 FMA N10 N . 0.000 FMA C10 C . 0.000 FMA C1* C . 0.000 FMA C2* C . 0.000 FMA O2* O . 0.000 FMA C3* C . 0.000 FMA O3* O . 0.000 FMA C4* C . 0.000 FMA O4* O . 0.000 FMA C5* C . 0.000 FMA O5* O . 0.000 FMA P P . 0.000 FMA O1P O . 0.000 FMA O2P O . 0.000 FMA O3P O . 0.000 FMA 'C1'' C . 0.000 FMA 'O1'' O . 0.000 FMA 'O2'' O . 0.000 FMA 'C2'' C . 0.000 FMA 'C3'' C . 0.000 FMA 'C4'' C . 0.000 FMA 'C5'' C . 0.000 FMA 'C6'' C . 0.000 FMA 'C7'' C . 0.000 FMA 'C8'' C . 0.000 FMA 'C9'' C . 0.000 FMA C11 C . 0.000 FMA C12 C . 0.000 FMA C13 C . 0.000 FMA C14 C . 0.000 FMA C15 C . 0.000 FMA HN3 H . 0.000 FMA HM71 H . 0.000 FMA HM72 H . 0.000 FMA HM73 H . 0.000 FMA HM81 H . 0.000 FMA HM82 H . 0.000 FMA HM83 H . 0.000 FMA H9 H . 0.000 FMA H1*1 H . 0.000 FMA H1*2 H . 0.000 FMA H2* H . 0.000 FMA HO2* H . 0.000 FMA H3* H . 0.000 FMA HO3* H . 0.000 FMA H4* H . 0.000 FMA HO4* H . 0.000 FMA H5*1 H . 0.000 FMA H5*2 H . 0.000 FMA HOP2 H . 0.000 FMA HOP3 H . 0.000 FMA 'HO2'' H . 0.000 FMA 'H2'1' H . 0.000 FMA 'H2'2' H . 0.000 FMA 'H3'' H . 0.000 FMA 'H4'1' H . 0.000 FMA 'H4'2' H . 0.000 FMA 'H5'1' H . 0.000 FMA 'H5'2' H . 0.000 FMA 'H6'1' H . 0.000 FMA 'H6'2' H . 0.000 FMA 'H7'1' H . 0.000 FMA 'H7'2' H . 0.000 FMA 'H8'1' H . 0.000 FMA 'H8'2' H . 0.000 FMA 'H9'1' H . 0.000 FMA 'H9'2' H . 0.000 FMA H111 H . 0.000 FMA H112 H . 0.000 FMA H121 H . 0.000 FMA H122 H . 0.000 FMA H131 H . 0.000 FMA H132 H . 0.000 FMA H141 H . 0.000 FMA H142 H . 0.000 FMA H151 H . 0.000 FMA H152 H . 0.000 FMA 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 FMA N1 C2 single FMA N1 C10 double FMA C2 O2 double FMA C2 N3 single FMA N3 C4 single FMA N3 HN3 single FMA C4 O4 double FMA C4 C4A single FMA C4A N5 double FMA C4A C10 single FMA N5 C5A single FMA C5A C6 double FMA C5A C9A single FMA C6 C7 single FMA C6 'C3'' single FMA C7 C7M single FMA C7 C8 double FMA C7M HM71 single FMA C7M HM72 single FMA C7M HM73 single FMA C8 C8M single FMA C8 C9 single FMA C8M HM81 single FMA C8M HM82 single FMA C8M HM83 single FMA C9 C9A double FMA C9 H9 single FMA C9A N10 single FMA N10 C10 single FMA N10 C1* single FMA C1* C2* single FMA C1* H1*1 single FMA C1* H1*2 single FMA C2* O2* single FMA C2* C3* single FMA C2* H2* single FMA O2* HO2* single FMA C3* O3* single FMA C3* C4* single FMA C3* H3* single FMA O3* HO3* single FMA C4* O4* single FMA C4* C5* single FMA C4* H4* single FMA O4* HO4* single FMA C5* O5* single FMA C5* H5*1 single FMA C5* H5*2 single FMA O5* P single FMA P O1P double FMA P O2P single FMA P O3P single FMA O2P HOP2 single FMA O3P HOP3 single FMA 'C1'' 'C2'' single FMA 'C1'' 'O1'' double FMA 'C1'' 'O2'' single FMA 'O2'' 'HO2'' single FMA 'C2'' 'C3'' single FMA 'C2'' 'H2'1' single FMA 'C2'' 'H2'2' single FMA 'C3'' 'C4'' single FMA 'C3'' 'H3'' single FMA 'C4'' 'C5'' single FMA 'C4'' 'H4'1' single FMA 'C4'' 'H4'2' single FMA 'C5'' 'C6'' single FMA 'C5'' 'H5'1' single FMA 'C5'' 'H5'2' single FMA 'C6'' 'C7'' single FMA 'C6'' 'H6'1' single FMA 'C6'' 'H6'2' single FMA 'C7'' 'C8'' single FMA 'C7'' 'H7'1' single FMA 'C7'' 'H7'2' single FMA 'C8'' 'C9'' single FMA 'C8'' 'H8'1' single FMA 'C8'' 'H8'2' single FMA 'C9'' C11 single FMA 'C9'' 'H9'1' single FMA 'C9'' 'H9'2' single FMA C11 C12 single FMA C11 H111 single FMA C11 H112 single FMA C12 C13 single FMA C12 H121 single FMA C12 H122 single FMA C13 C14 single FMA C13 H131 single FMA C13 H132 single FMA C14 C15 single FMA C14 H141 single FMA C14 H142 single FMA C15 H151 single FMA C15 H152 single FMA C15 H153 single # data_comp_FMB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FMB N1 N . 0.000 FMB C2 C . 0.000 FMB N3 N . 0.000 FMB C4 C . 0.000 FMB C5 C . 0.000 FMB C6 C . 0.000 FMB O6 O . 0.000 FMB N7 N . 0.000 FMB N8 N . 0.000 FMB C9 C . 0.000 FMB 'C1'' C . 0.000 FMB 'C2'' C . 0.000 FMB 'O2'' O . 0.000 FMB 'C3'' C . 0.000 FMB 'O3'' O . 0.000 FMB 'C4'' C . 0.000 FMB 'O4'' O . 0.000 FMB 'C5'' C . 0.000 FMB 'O5'' O . 0.000 FMB HN1 H . 0.000 FMB H2 H . 0.000 FMB HN7 H . 0.000 FMB 'H1'' H . 0.000 FMB 'H2'' H . 0.000 FMB HO2 H . 0.000 FMB 'H3'' H . 0.000 FMB HO3 H . 0.000 FMB 'H4'' H . 0.000 FMB 'H5'1' H . 0.000 FMB 'H5'2' H . 0.000 FMB 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 FMB N1 C2 single FMB N1 C6 single FMB N1 HN1 single FMB C2 N3 double FMB C2 H2 single FMB N3 C4 single FMB C4 C5 double FMB C4 C9 single FMB C5 C6 single FMB C5 N7 single FMB C6 O6 double FMB N7 N8 single FMB N7 HN7 single FMB N8 C9 double FMB C9 'C1'' single FMB 'C1'' 'C2'' single FMB 'C1'' 'O4'' single FMB 'C1'' 'H1'' single FMB 'C2'' 'O2'' single FMB 'C2'' 'C3'' single FMB 'C2'' 'H2'' single FMB 'O2'' HO2 single FMB 'C3'' 'O3'' single FMB 'C3'' 'C4'' single FMB 'C3'' 'H3'' single FMB 'O3'' HO3 single FMB 'C4'' 'O4'' single FMB 'C4'' 'C5'' single FMB 'C4'' 'H4'' single FMB 'C5'' 'O5'' single FMB 'C5'' 'H5'1' single FMB 'C5'' 'H5'2' single FMB 'O5'' HO5 single # data_comp_FMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FMC N1 N . 0.000 FMC C2 C . 0.000 FMC N3 N . 0.000 FMC C4 C . 0.000 FMC C5 C . 0.000 FMC C6 C . 0.000 FMC N6 N . 0.000 FMC N7 N . 0.000 FMC N8 N . 0.000 FMC C9 C . 0.000 FMC 'C1'' C . 0.000 FMC 'C2'' C . 0.000 FMC 'O2'' O . 0.000 FMC 'C3'' C . 0.000 FMC 'O3'' O . 0.000 FMC 'C4'' C . 0.000 FMC 'O4'' O . 0.000 FMC 'C5'' C . 0.000 FMC 'O5'' O . 0.000 FMC H2 H . 0.000 FMC H7 H . 0.000 FMC HN61 H . 0.000 FMC HN62 H . 0.000 FMC 'H1'' H . 0.000 FMC 'H2'' H . 0.000 FMC 'HO2'' H . 0.000 FMC 'H3'' H . 0.000 FMC 'HO3'' H . 0.000 FMC 'H4'' H . 0.000 FMC 'H5'1' H . 0.000 FMC 'H5'2' H . 0.000 FMC '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 FMC N1 C2 double FMC N1 C6 single FMC C2 N3 single FMC C2 H2 single FMC N3 C4 double FMC C4 C5 single FMC C4 C9 single FMC C5 C6 double FMC C5 N7 single FMC C6 N6 single FMC N6 HN61 single FMC N6 HN62 single FMC N7 N8 single FMC N7 H7 single FMC N8 C9 double FMC C9 'C1'' single FMC 'C1'' 'C2'' single FMC 'C1'' 'O4'' single FMC 'C1'' 'H1'' single FMC 'C2'' 'C3'' single FMC 'C2'' 'O2'' single FMC 'C2'' 'H2'' single FMC 'O2'' 'HO2'' single FMC 'C3'' 'C4'' single FMC 'C3'' 'O3'' single FMC 'C3'' 'H3'' single FMC 'O3'' 'HO3'' single FMC 'C4'' 'O4'' single FMC 'C4'' 'C5'' single FMC 'C4'' 'H4'' single FMC 'C5'' 'O5'' single FMC 'C5'' 'H5'1' single FMC 'C5'' 'H5'2' single FMC 'O5'' 'HO5'' single # data_comp_FME # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FME N N . 0.000 FME CN C . 0.000 FME O1 O . 0.000 FME CA C . 0.000 FME CB C . 0.000 FME CG C . 0.000 FME SD S . 0.000 FME CE C . 0.000 FME C C . 0.000 FME O O . 0.000 FME OXT O . 0.000 FME HN H . 0.000 FME HCN H . 0.000 FME HA H . 0.000 FME HB1 H . 0.000 FME HB2 H . 0.000 FME HG1 H . 0.000 FME HG2 H . 0.000 FME HE1 H . 0.000 FME HE2 H . 0.000 FME HE3 H . 0.000 FME 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 FME N CA single FME N CN single FME N HN single FME CN O1 double FME CN HCN single FME CA CB single FME CA C single FME CA HA single FME CB CG single FME CB HB1 single FME CB HB2 single FME CG SD single FME CG HG1 single FME CG HG2 single FME SD CE single FME CE HE1 single FME CE HE2 single FME CE HE3 single FME C O double FME C OXT single FME OXT HXT single # data_comp_FMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FMP P P . 0.000 FMP O1P O . 0.000 FMP O2P O . 0.000 FMP O3P O . 0.000 FMP O5* O . 0.000 FMP C5* C . 0.000 FMP C4* C . 0.000 FMP O4* O . 0.000 FMP C3* C . 0.000 FMP O3* O . 0.000 FMP C2* C . 0.000 FMP O2* O . 0.000 FMP C1* C . 0.000 FMP C9 C . 0.000 FMP N8 N . 0.000 FMP N7 N . 0.000 FMP C6 C . 0.000 FMP N6 N . 0.000 FMP C5 C . 0.000 FMP C4 C . 0.000 FMP N3 N . 0.000 FMP C2 C . 0.000 FMP N1 N . 0.000 FMP HOP2 H . 0.000 FMP HOP3 H . 0.000 FMP H5*1 H . 0.000 FMP H5*2 H . 0.000 FMP H4* H . 0.000 FMP H3* H . 0.000 FMP HO3* H . 0.000 FMP H2* H . 0.000 FMP HO2* H . 0.000 FMP H1* H . 0.000 FMP HN7 H . 0.000 FMP HN61 H . 0.000 FMP HN62 H . 0.000 FMP 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 FMP P O5* single FMP P O1P double FMP P O2P single FMP P O3P single FMP O2P HOP2 single FMP O3P HOP3 single FMP O5* C5* single FMP C5* C4* single FMP C5* H5*1 single FMP C5* H5*2 single FMP C4* O4* single FMP C4* C3* single FMP C4* H4* single FMP O4* C1* single FMP C3* O3* single FMP C3* C2* single FMP C3* H3* single FMP O3* HO3* single FMP C2* O2* single FMP C2* C1* single FMP C2* H2* single FMP O2* HO2* single FMP C1* C9 single FMP C1* H1* single FMP C9 C4 single FMP C9 N8 double FMP N8 N7 single FMP N7 C5 single FMP N7 HN7 single FMP C6 N1 double FMP C6 C5 single FMP C6 N6 single FMP N6 HN61 single FMP N6 HN62 single FMP C5 C4 double FMP C4 N3 single FMP N3 C2 double FMP C2 N1 single FMP C2 H2 single # data_comp_FMR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FMR C4 C . 0.000 FMR C3 C . 0.000 FMR C2 C . 0.000 FMR C1 C . 0.000 FMR O4A O . -1.000 FMR O4B O . 0.000 FMR O1A O . -1.000 FMR O1B O . 0.000 FMR H3 H . 0.000 FMR 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 FMR C4 C3 single FMR C4 O4A single FMR C4 O4B double FMR C3 C2 double FMR C3 H3 single FMR C2 C1 single FMR C2 H2 single FMR C1 O1A single FMR C1 O1B double # data_comp_FMS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FMS C C . 0.000 FMS F1 F . 0.000 FMS F2 F . 0.000 FMS F3 F . 0.000 FMS S S . 0.000 FMS N N . 0.000 FMS O1 O . 0.000 FMS O2 O . 0.000 FMS HN1 H . 0.000 FMS 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 FMS C S single FMS C F1 single FMS C F2 single FMS C F3 single FMS S N single FMS S O1 double FMS S O2 double FMS N HN1 single FMS N HN2 single # data_comp_FNS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FNS N1 N . 0.000 FNS C2 C . 0.000 FNS O2 O . 0.000 FNS N3 N . 0.000 FNS C4 C . 0.000 FNS O4 O . 0.000 FNS C4A C . 0.000 FNS N5 N . 1.000 FNS S S . 0.000 FNS O1S O . -1.000 FNS O2S O . 0.000 FNS O3S O . 0.000 FNS C5A C . 0.000 FNS C6 C . 0.000 FNS C7 C . 0.000 FNS C7M C . 0.000 FNS C8 C . 0.000 FNS C8M C . 0.000 FNS C9 C . 0.000 FNS C9A C . 0.000 FNS N10 N . 0.000 FNS C10 C . 0.000 FNS C1* C . 0.000 FNS C2* C . 0.000 FNS O2* O . 0.000 FNS C3* C . 0.000 FNS O3* O . 0.000 FNS C4* C . 0.000 FNS O4* O . 0.000 FNS C5* C . 0.000 FNS O5* O . 0.000 FNS P P . 0.000 FNS O1P O . 0.000 FNS O2P O . 0.000 FNS O3P O . 0.000 FNS HN3 H . 0.000 FNS H6 H . 0.000 FNS HM71 H . 0.000 FNS HM72 H . 0.000 FNS HM73 H . 0.000 FNS HM81 H . 0.000 FNS HM82 H . 0.000 FNS HM83 H . 0.000 FNS H9 H . 0.000 FNS H1*1 H . 0.000 FNS H1*2 H . 0.000 FNS H2* H . 0.000 FNS HO2* H . 0.000 FNS H3* H . 0.000 FNS HO3* H . 0.000 FNS H4* H . 0.000 FNS HO4* H . 0.000 FNS H5*1 H . 0.000 FNS H5*2 H . 0.000 FNS HOP2 H . 0.000 FNS 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 FNS N1 C2 single FNS N1 C10 double FNS C2 O2 double FNS C2 N3 single FNS N3 C4 single FNS N3 HN3 single FNS C4 O4 double FNS C4 C4A single FNS C4A N5 double FNS C4A C10 single FNS N5 C5A single FNS N5 S single FNS S O1S single FNS S O2S double FNS S O3S double FNS C5A C6 double FNS C5A C9A single FNS C6 C7 single FNS C6 H6 single FNS C7 C7M single FNS C7 C8 double FNS C7M HM71 single FNS C7M HM72 single FNS C7M HM73 single FNS C8 C8M single FNS C8 C9 single FNS C8M HM81 single FNS C8M HM82 single FNS C8M HM83 single FNS C9 C9A double FNS C9 H9 single FNS C9A N10 single FNS N10 C10 single FNS N10 C1* single FNS C1* C2* single FNS C1* H1*1 single FNS C1* H1*2 single FNS C2* O2* single FNS C2* C3* single FNS C2* H2* single FNS O2* HO2* single FNS C3* O3* single FNS C3* C4* single FNS C3* H3* single FNS O3* HO3* single FNS C4* O4* single FNS C4* C5* single FNS C4* H4* single FNS O4* HO4* single FNS C5* O5* single FNS C5* H5*1 single FNS C5* H5*2 single FNS O5* P single FNS P O1P double FNS P O2P single FNS P O3P single FNS O2P HOP2 single FNS O3P HOP3 single # data_comp_FOC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FOC C1 C . 0.000 FOC O1 O . 0.000 FOC C2 C . 0.000 FOC O2 O . 0.000 FOC C3 C . 0.000 FOC O3 O . 0.000 FOC C4 C . 0.000 FOC O4 O . 0.000 FOC C5 C . 0.000 FOC O5 O . 0.000 FOC C6 C . 0.000 FOC H11 H . 0.000 FOC H12 H . 0.000 FOC HO1 H . 0.000 FOC H2 H . 0.000 FOC HO2 H . 0.000 FOC H3 H . 0.000 FOC HO3 H . 0.000 FOC H4 H . 0.000 FOC HO4 H . 0.000 FOC H5 H . 0.000 FOC HO5 H . 0.000 FOC H61 H . 0.000 FOC H62 H . 0.000 FOC H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FOC C1 C2 single FOC C1 O1 single FOC C1 H11 single FOC C1 H12 single FOC O1 HO1 single FOC C2 C3 single FOC C2 O2 single FOC C2 H2 single FOC O2 HO2 single FOC C3 C4 single FOC C3 O3 single FOC C3 H3 single FOC O3 HO3 single FOC C4 C5 single FOC C4 O4 single FOC C4 H4 single FOC O4 HO4 single FOC C5 C6 single FOC C5 O5 single FOC C5 H5 single FOC O5 HO5 single FOC C6 H61 single FOC C6 H62 single FOC C6 H63 single # data_comp_FOE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FOE N N . 0.000 FOE CA C . 0.000 FOE C C . 0.000 FOE O O . 0.000 FOE CB C . 0.000 FOE SG S . 0.000 FOE C1 C . 0.000 FOE C2 C . 0.000 FOE O3 O . 0.000 FOE N4 N . 0.000 FOE C5 C . 0.000 FOE C6 C . 0.000 FOE C7 C . 0.000 FOE C8 C . 0.000 FOE C9 C . 0.000 FOE C10 C . 0.000 FOE C11 C . 0.000 FOE C12 C . 0.000 FOE C13 C . 0.000 FOE F14 F . 0.000 FOE OXT O . 0.000 FOE HN1 H . 0.000 FOE HN2 H . 0.000 FOE HA H . 0.000 FOE HB1 H . 0.000 FOE HB2 H . 0.000 FOE H11 H . 0.000 FOE H12 H . 0.000 FOE H6 H . 0.000 FOE H51 H . 0.000 FOE H52 H . 0.000 FOE H53 H . 0.000 FOE H71 H . 0.000 FOE H72 H . 0.000 FOE H73 H . 0.000 FOE H8 H . 0.000 FOE H9 H . 0.000 FOE H_11 H . 0.000 FOE H_12 H . 0.000 FOE 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 FOE N CA single FOE N HN1 single FOE N HN2 single FOE CA C single FOE CA CB single FOE CA HA single FOE C O double FOE C OXT single FOE CB SG single FOE CB HB1 single FOE CB HB2 single FOE SG C1 single FOE C1 C2 single FOE C1 H11 single FOE C1 H12 single FOE C2 O3 double FOE C2 N4 single FOE N4 C6 single FOE N4 C10 single FOE C5 C6 single FOE C5 H51 single FOE C5 H52 single FOE C5 H53 single FOE C6 C7 single FOE C6 H6 single FOE C7 H71 single FOE C7 H72 single FOE C7 H73 single FOE C8 C9 double FOE C8 C13 single FOE C8 H8 single FOE C9 C10 single FOE C9 H9 single FOE C10 C11 double FOE C11 C12 single FOE C11 H_11 single FOE C12 C13 double FOE C12 H_12 single FOE C13 F14 single FOE OXT HXT single # data_comp_FOG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FOG C C . 0.000 FOG O O . 0.000 FOG CA1 C . 0.000 FOG CM C . 0.000 FOG CH C . 0.000 FOG OH O . 0.000 FOG CA C . 0.000 FOG N N . 0.000 FOG CB C . 0.000 FOG CG C . 0.000 FOG CD1 C . 0.000 FOG CD2 C . 0.000 FOG CE1 C . 0.000 FOG CE2 C . 0.000 FOG CZ C . 0.000 FOG H1 H . 0.000 FOG H2 H . 0.000 FOG HO H . 0.000 FOG HA1 H . 0.000 FOG HM H . 0.000 FOG HA H . 0.000 FOG HN1 H . 0.000 FOG HN2 H . 0.000 FOG HB1 H . 0.000 FOG HB2 H . 0.000 FOG HD1 H . 0.000 FOG HD2 H . 0.000 FOG HE1 H . 0.000 FOG HE2 H . 0.000 FOG 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 FOG C CA1 single FOG C O single FOG C H1 single FOG C H2 single FOG O HO single FOG CA1 CM double FOG CA1 HA1 single FOG CM CH single FOG CM HM single FOG CH OH double FOG CH CA single FOG CA CB single FOG CA N single FOG CA HA single FOG N HN1 single FOG N HN2 single FOG CB CG single FOG CB HB1 single FOG CB HB2 single FOG CG CD1 double FOG CG CD2 single FOG CD1 CE1 single FOG CD1 HD1 single FOG CD2 CE2 double FOG CD2 HD2 single FOG CE1 CZ double FOG CE1 HE1 single FOG CE2 CZ single FOG CE2 HE2 single FOG CZ HZ single # data_comp_FOK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FOK C1 C . 0.000 FOK O2 O . 0.000 FOK C2 C . 0.000 FOK C3 C . 0.000 FOK C4 C . 0.000 FOK C5 C . 0.000 FOK C6 C . 0.000 FOK O3 O . 0.000 FOK C7 C . 0.000 FOK O4 O . 0.000 FOK C8 C . 0.000 FOK O1 O . 0.000 FOK C9 C . 0.000 FOK O6 O . 0.000 FOK C10 C . 0.000 FOK C11 C . 0.000 FOK O7 O . 0.000 FOK C12 C . 0.000 FOK C13 C . 0.000 FOK C14 C . 0.000 FOK C15 C . 0.000 FOK C16 C . 0.000 FOK C17 C . 0.000 FOK C18 C . 0.000 FOK C19 C . 0.000 FOK C20 C . 0.000 FOK C21 C . 0.000 FOK O5 O . 0.000 FOK C22 C . 0.000 FOK H1 H . 0.000 FOK HO2 H . 0.000 FOK H21 H . 0.000 FOK H22 H . 0.000 FOK H31 H . 0.000 FOK H32 H . 0.000 FOK H5 H . 0.000 FOK H6 H . 0.000 FOK HO3 H . 0.000 FOK H7 H . 0.000 FOK HO6 H . 0.000 FOK H121 H . 0.000 FOK H122 H . 0.000 FOK H14 H . 0.000 FOK H151 H . 0.000 FOK H152 H . 0.000 FOK H161 H . 0.000 FOK H162 H . 0.000 FOK H163 H . 0.000 FOK H171 H . 0.000 FOK H172 H . 0.000 FOK H173 H . 0.000 FOK H181 H . 0.000 FOK H182 H . 0.000 FOK H183 H . 0.000 FOK H191 H . 0.000 FOK H192 H . 0.000 FOK H193 H . 0.000 FOK H201 H . 0.000 FOK H202 H . 0.000 FOK H203 H . 0.000 FOK H221 H . 0.000 FOK H222 H . 0.000 FOK H223 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FOK C1 C2 single FOK C1 C10 single FOK C1 O2 single FOK C1 H1 single FOK O2 HO2 single FOK C2 C3 single FOK C2 H21 single FOK C2 H22 single FOK C3 C4 single FOK C3 H31 single FOK C3 H32 single FOK C4 C5 single FOK C4 C18 single FOK C4 C19 single FOK C5 C6 single FOK C5 C10 single FOK C5 H5 single FOK C6 C7 single FOK C6 O3 single FOK C6 H6 single FOK O3 HO3 single FOK C7 C8 single FOK C7 O4 single FOK C7 H7 single FOK O4 C21 single FOK C8 C9 single FOK C8 C17 single FOK C8 O1 single FOK O1 C13 single FOK C9 C10 single FOK C9 C11 single FOK C9 O6 single FOK O6 HO6 single FOK C10 C20 single FOK C11 C12 single FOK C11 O7 double FOK C12 C13 single FOK C12 H121 single FOK C12 H122 single FOK C13 C14 single FOK C13 C16 single FOK C14 C15 double FOK C14 H14 single FOK C15 H151 single FOK C15 H152 single FOK C16 H161 single FOK C16 H162 single FOK C16 H163 single FOK C17 H171 single FOK C17 H172 single FOK C17 H173 single FOK C18 H181 single FOK C18 H182 single FOK C18 H183 single FOK C19 H191 single FOK C19 H192 single FOK C19 H193 single FOK C20 H201 single FOK C20 H202 single FOK C20 H203 single FOK C21 C22 single FOK C21 O5 double FOK C22 H221 single FOK C22 H222 single FOK C22 H223 single # data_comp_FON # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FON N1 N . 0.000 FON C2 C . 0.000 FON NA2 N . 0.000 FON N3 N . 0.000 FON C4 C . 0.000 FON O4 O . 0.000 FON C4A C . 0.000 FON N5 N . 0.000 FON C6 C . 0.000 FON C7 C . 0.000 FON N8 N . 0.000 FON C8A C . 0.000 FON C9 C . 0.000 FON N10 N . 0.000 FON C11 C . 0.000 FON C12 C . 0.000 FON C13 C . 0.000 FON C14 C . 0.000 FON C15 C . 0.000 FON C16 C . 0.000 FON C C . 0.000 FON O O . 0.000 FON N N . 0.000 FON CA C . 0.000 FON CB C . 0.000 FON CG C . 0.000 FON CD C . 0.000 FON OE1 O . 0.000 FON OE2 O . 0.000 FON CT C . 0.000 FON O1 O . 0.000 FON O2 O . 0.000 FON CP1 C . 0.000 FON O3 O . 0.000 FON HN1 H . 0.000 FON HN21 H . 0.000 FON HN22 H . 0.000 FON H7 H . 0.000 FON H91 H . 0.000 FON H92 H . 0.000 FON HN0 H . 0.000 FON H12 H . 0.000 FON H13 H . 0.000 FON H15 H . 0.000 FON H16 H . 0.000 FON HN H . 0.000 FON HA H . 0.000 FON HB1 H . 0.000 FON HB2 H . 0.000 FON HG1 H . 0.000 FON HG2 H . 0.000 FON HOE2 H . 0.000 FON HO2 H . 0.000 FON HCP1 H . 0.000 FON H61 H . 0.000 FON HC72 H . 0.000 FON HN8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FON N1 C2 single FON N1 C8A single FON N1 HN1 single FON C2 NA2 single FON C2 N3 double FON NA2 HN21 single FON NA2 HN22 single FON N3 C4 single FON C4 O4 double FON C4 C4A single FON C4A N5 single FON C4A C8A double FON N5 C6 single FON N5 CP1 single FON C6 C7 single FON C6 C9 single FON C6 H61 single FON C7 N8 single FON C7 H7 single FON C7 HC72 single FON N8 C8A single FON N8 HN8 single FON C9 N10 single FON C9 H91 single FON C9 H92 single FON N10 C14 single FON N10 HN0 single FON C11 C12 double FON C11 C16 single FON C11 C single FON C12 C13 single FON C12 H12 single FON C13 C14 double FON C13 H13 single FON C14 C15 single FON C15 C16 double FON C15 H15 single FON C16 H16 single FON C O double FON C N single FON N CA single FON N HN single FON CA CB single FON CA CT single FON CA HA single FON CB CG single FON CB HB1 single FON CB HB2 single FON CG CD single FON CG HG1 single FON CG HG2 single FON CD OE1 double FON CD OE2 single FON OE2 HOE2 single FON CT O1 double FON CT O2 single FON O2 HO2 single FON CP1 O3 double FON CP1 HCP1 single # data_comp_FOS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FOS C1 C . 0.000 FOS C2 C . 0.000 FOS C3 C . 0.000 FOS C4 C . 0.000 FOS C5 C . 0.000 FOS C6 C . 0.000 FOS C C . 0.000 FOS O O . 0.000 FOS 'C'' C . 0.000 FOS 'O'' O . 0.000 FOS N N . 0.000 FOS CM C . 0.000 FOS P P . 0.000 FOS O1P O . 0.000 FOS O2P O . 0.000 FOS O3P O . 0.000 FOS H_2 H . 0.000 FOS H3 H . 0.000 FOS H4 H . 0.000 FOS H5 H . 0.000 FOS H6 H . 0.000 FOS H1 H . 0.000 FOS H2 H . 0.000 FOS HN H . 0.000 FOS HM1 H . 0.000 FOS HM2 H . 0.000 FOS HOP2 H . 0.000 FOS 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 FOS C1 C2 double FOS C1 C6 single FOS C1 C single FOS C2 C3 single FOS C2 H_2 single FOS C3 C4 double FOS C3 H3 single FOS C4 C5 single FOS C4 H4 single FOS C5 C6 double FOS C5 H5 single FOS C6 H6 single FOS C O single FOS C H1 single FOS C H2 single FOS O 'C'' single FOS 'C'' 'O'' double FOS 'C'' N single FOS N CM single FOS N HN single FOS CM P single FOS CM HM1 single FOS CM HM2 single FOS P O1P double FOS P O2P single FOS P O3P single FOS O2P HOP2 single FOS O3P HOP3 single # data_comp_FPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FPA C1 C . 0.000 FPA F1 F . 0.000 FPA F2 F . 0.000 FPA C2 C . 0.000 FPA O1 O . 0.000 FPA N1 N . 0.000 FPA C3 C . 0.000 FPA C4 C . 0.000 FPA C5 C . 0.000 FPA C6 C . 0.000 FPA C7 C . 0.000 FPA C8 C . 0.000 FPA C9 C . 0.000 FPA C10 C . 0.000 FPA H1 H . 0.000 FPA HN1 H . 0.000 FPA H31 H . 0.000 FPA H32 H . 0.000 FPA H41 H . 0.000 FPA H42 H . 0.000 FPA H6 H . 0.000 FPA H7 H . 0.000 FPA H8 H . 0.000 FPA H9 H . 0.000 FPA H10 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FPA C1 F1 single FPA C1 F2 single FPA C1 C2 single FPA C1 H1 single FPA C2 N1 single FPA C2 O1 double FPA N1 C3 single FPA N1 HN1 single FPA C3 C4 single FPA C3 H31 single FPA C3 H32 single FPA C4 C5 single FPA C4 H41 single FPA C4 H42 single FPA C5 C6 double FPA C5 C10 single FPA C6 C7 single FPA C6 H6 single FPA C7 C8 double FPA C7 H7 single FPA C8 C9 single FPA C8 H8 single FPA C9 C10 double FPA C9 H9 single FPA C10 H10 single # data_comp_FPI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FPI N N . 0.000 FPI C2 C . 0.000 FPI C3 C . 0.000 FPI C4 C . 0.000 FPI C5 C . 0.000 FPI C6 C . 0.000 FPI C7 C . 0.000 FPI O O . 0.000 FPI H21 H . 0.000 FPI H22 H . 0.000 FPI H31 H . 0.000 FPI H32 H . 0.000 FPI H41 H . 0.000 FPI H42 H . 0.000 FPI H51 H . 0.000 FPI H52 H . 0.000 FPI H61 H . 0.000 FPI H62 H . 0.000 FPI H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FPI N C2 single FPI N C6 single FPI N C7 single FPI C2 C3 single FPI C2 H21 single FPI C2 H22 single FPI C3 C4 single FPI C3 H31 single FPI C3 H32 single FPI C4 C5 single FPI C4 H41 single FPI C4 H42 single FPI C5 C6 single FPI C5 H51 single FPI C5 H52 single FPI C6 H61 single FPI C6 H62 single FPI C7 O double FPI C7 H7 single # data_comp_FPO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FPO P P . 0.000 FPO O1 O . 0.000 FPO O2 O . -1.000 FPO O3 O . -1.000 FPO F F . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FPO P O1 double FPO P O2 single FPO P O3 single FPO P F single # data_comp_FPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FPP C1 C . 0.000 FPP O1 O . 0.000 FPP C2 C . 0.000 FPP C3 C . 0.000 FPP C4 C . 0.000 FPP C5 C . 0.000 FPP C6 C . 0.000 FPP C7 C . 0.000 FPP C8 C . 0.000 FPP C10 C . 0.000 FPP C9 C . 0.000 FPP C11 C . 0.000 FPP C12 C . 0.000 FPP C13 C . 0.000 FPP C14 C . 0.000 FPP C15 C . 0.000 FPP PA P . 0.000 FPP O1A O . 0.000 FPP O2A O . 0.000 FPP O3A O . 0.000 FPP PB P . 0.000 FPP O1B O . 0.000 FPP O2B O . 0.000 FPP O3B O . 0.000 FPP H11 H . 0.000 FPP H12 H . 0.000 FPP H2 H . 0.000 FPP H41 H . 0.000 FPP H42 H . 0.000 FPP H43 H . 0.000 FPP H51 H . 0.000 FPP H52 H . 0.000 FPP H61 H . 0.000 FPP H62 H . 0.000 FPP H7 H . 0.000 FPP H101 H . 0.000 FPP H102 H . 0.000 FPP H103 H . 0.000 FPP H91 H . 0.000 FPP H92 H . 0.000 FPP H111 H . 0.000 FPP H112 H . 0.000 FPP H_12 H . 0.000 FPP H141 H . 0.000 FPP H142 H . 0.000 FPP H143 H . 0.000 FPP H151 H . 0.000 FPP H152 H . 0.000 FPP H153 H . 0.000 FPP HOA2 H . 0.000 FPP HOB2 H . 0.000 FPP 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 FPP C1 C2 single FPP C1 O1 single FPP C1 H11 single FPP C1 H12 single FPP O1 PA single FPP C2 C3 double FPP C2 H2 single FPP C3 C4 single FPP C3 C5 single FPP C4 H41 single FPP C4 H42 single FPP C4 H43 single FPP C5 C6 single FPP C5 H51 single FPP C5 H52 single FPP C6 C7 single FPP C6 H61 single FPP C6 H62 single FPP C7 C8 double FPP C7 H7 single FPP C8 C9 single FPP C8 C10 single FPP C10 H101 single FPP C10 H102 single FPP C10 H103 single FPP C9 C11 single FPP C9 H91 single FPP C9 H92 single FPP C11 C12 single FPP C11 H111 single FPP C11 H112 single FPP C12 C13 double FPP C12 H_12 single FPP C13 C14 single FPP C13 C15 single FPP C14 H141 single FPP C14 H142 single FPP C14 H143 single FPP C15 H151 single FPP C15 H152 single FPP C15 H153 single FPP PA O1A double FPP PA O2A single FPP PA O3A single FPP O2A HOA2 single FPP O3A PB single FPP PB O1B double FPP PB O2B single FPP PB O3B single FPP O2B HOB2 single FPP O3B HOB3 single # data_comp_FRA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FRA C22 C . 0.000 FRA C1 C . 0.000 FRA O3 O . 0.000 FRA N1 N . 0.000 FRA C2 C . 0.000 FRA C7 C . 0.000 FRA C6 C . 0.000 FRA C5 C . 0.000 FRA C4 C . 0.000 FRA C3 C . 0.000 FRA N5 N . 0.000 FRA C11 C . 0.000 FRA C10 C . 0.000 FRA C9 C . 0.000 FRA C8 C . 0.000 FRA O11 O . 0.000 FRA O8 O . 0.000 FRA C12 C . 0.000 FRA C17 C . 0.000 FRA C16 C . 0.000 FRA C14 C . 0.000 FRA C13 C . 0.000 FRA C15 C . 0.000 FRA N15 N . 0.000 FRA C18 C . 0.000 FRA O18 O . 0.000 FRA O19 O . 0.000 FRA C19 C . 0.000 FRA C20 C . 0.000 FRA O20 O . 0.000 FRA O21 O . 0.000 FRA H221 H . 0.000 FRA H222 H . 0.000 FRA H223 H . 0.000 FRA HN1 H . 0.000 FRA H7 H . 0.000 FRA H6 H . 0.000 FRA H4 H . 0.000 FRA H3 H . 0.000 FRA H10 H . 0.000 FRA H9 H . 0.000 FRA H12 H . 0.000 FRA H171 H . 0.000 FRA H172 H . 0.000 FRA H161 H . 0.000 FRA H162 H . 0.000 FRA H141 H . 0.000 FRA H142 H . 0.000 FRA H131 H . 0.000 FRA H132 H . 0.000 FRA HN5 H . 0.000 FRA H191 H . 0.000 FRA H192 H . 0.000 FRA 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 FRA C22 C1 single FRA C22 H221 single FRA C22 H222 single FRA C22 H223 single FRA C1 O3 double FRA C1 N1 single FRA N1 C2 single FRA N1 HN1 single FRA C2 C7 double FRA C2 C3 single FRA C7 C6 single FRA C7 H7 single FRA C6 C5 double FRA C6 H6 single FRA C5 C4 single FRA C5 N5 single FRA C4 C3 double FRA C4 H4 single FRA C3 H3 single FRA N5 C11 single FRA N5 C8 single FRA C11 C10 single FRA C11 O11 double FRA C10 C9 single FRA C10 C12 single FRA C10 H10 single FRA C9 C8 single FRA C9 C15 single FRA C9 H9 single FRA C8 O8 double FRA C12 C17 single FRA C12 C13 single FRA C12 H12 single FRA C17 C16 single FRA C17 H171 single FRA C17 H172 single FRA C16 C15 single FRA C16 H161 single FRA C16 H162 single FRA C14 C13 single FRA C14 C15 single FRA C14 H141 single FRA C14 H142 single FRA C13 H131 single FRA C13 H132 single FRA C15 N15 single FRA N15 C18 single FRA N15 HN5 single FRA C18 O18 double FRA C18 O19 single FRA O19 C19 single FRA C19 C20 single FRA C19 H191 single FRA C19 H192 single FRA C20 O20 double FRA C20 O21 single FRA O21 HO1 single # ------------------------------------------------------