# ------------------------------------------------ # # --- 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 FE . 'ferrum ' non-polymer 1 1 . P . 'phosphorus ' non-polymer 1 1 . S . 'sulfur ' non-polymer 1 1 . I . 'iodin ' non-polymer 1 1 . BR . 'bromine ' non-polymer 1 1 . CL . 'chlorine ' non-polymer 1 1 . CA . 'calcium ' non-polymer 1 1 . CO . 'cobalt ' non-polymer 1 1 . CU . 'copper ' non-polymer 1 1 . ZN . 'zinc ' non-polymer 1 1 . MG . 'magnesium ' non-polymer 1 1 . MN . 'manganese ' non-polymer 1 1 . CD . 'cadmium ' non-polymer 1 1 . F . 'fluorine ' non-polymer 1 1 . NA . 'sodium ' non-polymer 1 1 . B . 'boron ' non-polymer 1 1 . HG . 'mercury ' non-polymer 1 1 . V . 'vanadium ' non-polymer 1 1 . PB . 'lead ' non-polymer 1 1 . HOH . 'water ' solvent 3 1 . SO3 . 'SULFITE ION ' non-polymer 4 4 . SO4 . 'sulphate-(SO4) ' non-polymer 5 5 . PO3 . 'PHOSPHITE ION ' non-polymer 4 4 . PO4 . 'phosphate-(PO4) ' non-polymer 5 5 . CH2 . 'Methylene ' non-polymer 3 1 . SCN . 'THIOCYANATE ION ' non-polymer 3 3 . CYN . 'CYANIDE ION ' non-polymer 2 2 . CMO . 'CARBON MONOXIDE ' non-polymer 2 2 . GD . 'GADOLINIUM ATOM ' non-polymer 1 1 . NH4 . 'AMMONIUM ION ' non-polymer 5 1 . NH2 . 'AMINO GROUP ' non-polymer 3 1 . OH . 'HYDROXIDE ION ' non-polymer 2 1 . HO . 'HOLMIUM ATOM ' non-polymer 1 1 . DOD . 'DEUTERATED WATER ' non-polymer 3 1 . OXY . 'OXYGEN MOLECULE ' non-polymer 2 2 . C2O . 'CU-O-CU LINKAGE ' non-polymer 3 3 . C1O . 'CU-O LINKAGE ' non-polymer 2 2 . IN . 'INDIUM (III) ION ' non-polymer 1 1 . NI . 'NICKEL (II) ION ' non-polymer 1 1 . NO3 . 'NITRATE ION ' non-polymer 4 4 . NO2 . 'NITRITE ION ' non-polymer 3 3 . IOD . 'IODIDE ION ' non-polymer 1 1 . MTO . 'BOUND WATER ' non-polymer 3 1 . SR . 'STRONTIUM ION ' non-polymer 1 1 . YB . 'YTTERBIUM (III) ION ' non-polymer 1 1 . AL . 'ALUMINUM ION ' non-polymer 1 1 . HYD . 'HYDROXY GROUP ' non-polymer 2 1 . IUM . 'URANYL(VI) ION ' non-polymer 3 3 . FLO . 'FLUORO GROUP ' non-polymer 1 1 . TE . 'te ' non-polymer 1 1 . K . 'POTASSIUM ION ' non-polymer 1 1 . LI . 'LITHIUM ION ' non-polymer 1 1 . RB . 'RUBIDIUM ION ' non-polymer 1 1 . FE2 . 'FE(II) ION ' non-polymer 1 1 . NMO . 'NITROGEN MONOXIDE ' non-polymer 2 2 . OXO . 'OXO GROUP ' non-polymer 1 1 . CO2 . 'CARBON DIOXIDE ' non-polymer 3 3 . BA . 'BARIUM ION ' non-polymer 1 1 . O . 'OXYGEN ATOM ' non-polymer 1 1 . PER . 'PEROXIDE ION ' non-polymer 2 2 . SM . 'SAMARIUM (III) ION ' non-polymer 1 1 . CS . 'CESIUM ION ' non-polymer 1 1 . MN3 . 'MANGANESE (III) ION ' non-polymer 1 1 . CU1 . 'COPPER (I) ION ' non-polymer 1 1 . H . 'HYDROGEN ATOM ' non-polymer 1 0 . TL . 'THALLIUM (I) ION ' non-polymer 1 1 . H2S . 'HYDROSULFURIC ACID ' non-polymer 3 1 . BRO . 'BROMO GROUP ' non-polymer 1 1 . IDO . 'IODO GROUP ' non-polymer 1 1 . PT . 'PLATINUM (II) ION ' non-polymer 1 1 . SI . '. ' non-polymer 1 1 . GE . '. ' non-polymer 1 1 . SN . '. ' non-polymer 1 1 . BE . '. ' non-polymer 1 1 . SC . '. ' non-polymer 1 1 . Y . '. ' non-polymer 1 1 . UR . '. ' non-polymer 1 1 . CR . '. ' non-polymer 1 1 . MO . '. ' non-polymer 1 1 . W . '. ' non-polymer 1 1 . AG . '. ' non-polymer 1 1 . AU . '. ' non-polymer 1 1 . AS . '. ' non-polymer 1 1 . SE . '. ' non-polymer 1 1 . HE . '. ' non-polymer 1 1 . NE . '. ' non-polymer 1 1 . AR . '. ' non-polymer 1 1 . KR . '. ' non-polymer 1 1 . GA . '. ' non-polymer 1 1 . XE . '. ' non-polymer 1 1 . DUM . 'dummy atom ' non-polymer 1 1 . # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # data_comp_FE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FE FE FE FE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FE FE n/a . END # data_comp_P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge P P P P 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type P P n/a . END # data_comp_S # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge S S S S 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type S S n/a . END # data_comp_I # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge I I I I 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type I I n/a . END # data_comp_BR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BR BR BR BR 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BR BR n/a . END # data_comp_CL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CL CL CL CL 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CL CL n/a . END # data_comp_CA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CA CA CA CA 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CA CA n/a . END # data_comp_CO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CO CO CO CO 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CO CO n/a . END # data_comp_CU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CU CU CU CU 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CU CU n/a . END # data_comp_ZN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZN ZN ZN ZN 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ZN ZN n/a . END # data_comp_MG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MG MG MG MG 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MG MG n/a . END # data_comp_MN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MN MN MN MN 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MN MN n/a . END # data_comp_CD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CD CD CD CD 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CD CD n/a . END # data_comp_F # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge F F F F 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type F F n/a . END # data_comp_NA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NA NA NA NA 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NA NA n/a . END # data_comp_B # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge B B B B 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type B B n/a . END # data_comp_HG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HG HG HG HG 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HG HG n/a . END # data_comp_V # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge V V V V 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type V V n/a . END # data_comp_PB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PB PB PB PB 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PB PB n/a . END # data_comp_HOH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HOH O O OH2 -0.408 HOH H1 H HOH2 0.204 HOH H2 H HOH2 0.204 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HOH O n/a . END HOH H1 O . . HOH H2 O . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd HOH O H1 coval 0.980 0.020 HOH O H2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd HOH H1 O H2 106.800 3.000 # data_comp_SO4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SO4 S S S 1.440 SO4 O1 O OS -0.360 SO4 O2 O OS -0.360 SO4 O3 O OS -0.360 SO4 O4 O OS -0.360 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SO4 S n/a O4 START SO4 O1 S . . SO4 O2 S . . SO4 O3 S . . SO4 O4 S . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SO4 S O1 coval 1.460 0.020 SO4 S O2 coval 1.460 0.020 SO4 S O3 coval 1.460 0.020 SO4 S O4 coval 1.460 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SO4 O2 S O3 109.470 3.000 SO4 O3 S O4 109.470 3.000 SO4 O2 S O4 109.470 3.000 SO4 O1 S O2 109.470 3.000 SO4 O1 S O3 109.470 3.000 SO4 O1 S O4 109.470 3.000 # data_comp_SO3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SO3 O3 O OS 0.000 SO3 S S S 0.000 SO3 O1 O OS 0.000 SO3 O2 O OS 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SO3 O3 n/a S START SO3 S O3 O2 . SO3 O1 S . . SO3 O2 S . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SO3 S O3 coval 1.460 0.020 SO3 O1 S coval 1.460 0.020 SO3 O2 S coval 1.460 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SO3 O3 S O1 109.470 3.000 SO3 O3 S O2 109.470 3.000 SO3 O1 S O2 109.470 3.000 # data_comp_PO3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PO3 O3 O OP 0.000 PO3 P P P 0.000 PO3 O1 O OP 0.000 PO3 O2 O OP 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PO3 O3 n/a P START PO3 P O3 O2 . PO3 O1 P . . PO3 O2 P . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PO3 P O3 coval 1.510 0.020 PO3 O1 P coval 1.510 0.020 PO3 O2 P coval 1.510 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PO3 O3 P O1 109.470 3.000 PO3 O3 P O2 109.470 3.000 PO3 O1 P O2 109.470 3.000 # data_comp_PO4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PO4 P P P 1.440 PO4 O1 O OP -0.360 PO4 O2 O OP -0.360 PO4 O3 O OP -0.360 PO4 O4 O OP -0.360 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PO4 P n/a O4 START PO4 O1 P . . PO4 O2 P . . PO4 O3 P . . PO4 O4 P . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PO4 P O1 coval 1.510 0.020 PO4 P O2 coval 1.510 0.020 PO4 P O3 coval 1.510 0.020 PO4 P O4 coval 1.510 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PO4 O2 P O3 109.470 3.000 PO4 O3 P O4 109.470 3.000 PO4 O2 P O4 109.470 3.000 PO4 O1 P O2 109.470 3.000 PO4 O1 P O3 109.470 3.000 PO4 O1 P O4 109.470 3.000 # data_comp_CH2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CH2 CH2 C CH2 0.000 CH2 HH21 H HCH2 0.000 CH2 HH22 H HCH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CH2 CH2 n/a . END CH2 HH21 CH2 . . CH2 HH22 CH2 . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CH2 HH21 CH2 coval 0.980 0.020 CH2 HH22 CH2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CH2 HH21 CH2 HH22 107.900 3.000 # data_comp_SCN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SCN S S S 0.000 SCN C C CSP 0.000 SCN N N NS 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SCN S n/a C START SCN C S N . SCN N C . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SCN C S coval 1.800 0.020 SCN N C coval 1.180 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SCN S C N 180.000 3.000 # data_comp_CYN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYN C C CSP 0.000 CYN N N NS 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CYN C n/a N START CYN N C . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CYN N C coval 1.160 0.020 # data_comp_CMO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CMO C C CSP 0.000 CMO O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CMO C n/a O START CMO O C . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CMO O C coval 1.230 0.020 # data_comp_GD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GD GD GD GD 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GD GD n/a . END # data_comp_NH4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NH4 HN4 H NT3 0.000 NH4 N N N 0.000 NH4 HN3 H HNT3 0.000 NH4 HN2 H HNT3 0.000 NH4 HN1 H HNT3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NH4 HN4 n/a N START NH4 N HN4 HN1 . NH4 HN3 N . . NH4 HN2 N . . NH4 HN1 N . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NH4 N HN4 coval 0.980 0.020 NH4 HN3 N coval 0.980 0.020 NH4 HN2 N coval 0.980 0.020 NH4 HN1 N coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NH4 HN4 N HN3 109.000 3.000 NH4 HN4 N HN2 109.000 3.000 NH4 HN4 N HN1 109.000 3.000 NH4 HN3 N HN2 109.000 3.000 NH4 HN3 N HN1 109.000 3.000 NH4 HN2 N HN1 109.000 3.000 # data_comp_NH2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NH2 HN1 H HNH2 0.000 NH2 N N NH2 0.000 NH2 HN2 H HNH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NH2 HN1 n/a N START NH2 N HN1 . END NH2 HN2 N . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NH2 N HN1 coval 1.015 0.020 NH2 HN2 N coval 1.015 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NH2 HN1 N HN2 120.000 3.000 # data_comp_OH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OH O O OH1 0.000 OH HO H HO 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type OH O n/a HO START OH HO O . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd OH HO O coval 0.960 0.020 # data_comp_HO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HO HO HO HO 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HO HO . . . END # data_comp_DOD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DOD D1 H HOH2 0.000 DOD O O OH2 0.000 DOD D2 H HOH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DOD O n/a . END DOD D1 O . . DOD D2 O . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DOD O D1 coval 0.960 0.020 DOD D2 O coval 0.960 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DOD D1 O D2 104.500 3.000 # data_comp_OXY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OXY O1 O O 0.000 OXY O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type OXY O1 n/a O2 START OXY O2 O1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd OXY O2 O1 coval 1.450 0.020 # data_comp_C2O # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C2O CU2 CU CU 0.000 C2O O1 O O2 0.000 C2O CU3 CU CU 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type C2O CU2 . . O1 START C2O O1 CU2 . . END C2O CU3 O1 . . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd C2O CU3 O1 coval 1.800 0.020 C2O O1 CU2 coval 1.800 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd C2O CU2 O1 CU3 109.470 3.000 # data_comp_C1O # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C1O CU4 CU CU 0.000 C1O O3 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type C1O CU4 . . O3 START C1O O3 CU4 . . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd C1O O3 CU4 coval 1.800 0.020 # data_comp_IN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN IN IN IN 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type IN IN . . . END # data_comp_NI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NI NI NI NI 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NI NI . . . END # data_comp_NO3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NO3 O3 O O 0.000 NO3 N N N 0.000 NO3 O1 O O 0.000 NO3 O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NO3 O3 n/a N START NO3 N O3 O2 . NO3 O1 N . . NO3 O2 N . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NO3 N O3 coval 1.400 0.020 NO3 O1 N coval 1.400 0.020 NO3 O2 N coval 1.400 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NO3 O3 N O1 120.000 3.000 NO3 O3 N O2 120.000 3.000 NO3 O1 N O2 120.000 3.000 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd NO3 plan-1 N 0.020 NO3 plan-1 O1 0.020 NO3 plan-1 O2 0.020 NO3 plan-1 O3 0.020 # data_comp_NO2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NO2 O1 O O 0.000 NO2 N N N 0.000 NO2 O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NO2 O1 . . N START NO2 N O1 . . END NO2 O2 N . . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NO2 N O1 coval 1.450 0.020 NO2 O2 N coval 1.450 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NO2 O1 N O2 109.470 3.000 # data_comp_IOD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IOD I I I 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type IOD I . . . END # data_comp_MTO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTO H1 H HOH2 0.000 MTO O O OH2 0.000 MTO H2 H HOH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MTO H1 . . O START MTO O H1 . . END MTO H2 O . . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MTO O H1 coval 0.960 0.020 MTO H2 O coval 0.960 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MTO H1 O H2 104.500 3.000 # data_comp_SR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SR SR SR SR 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SR SR . . . END # data_comp_YB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge YB YB YB YB 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type YB YB . . . END # data_comp_AL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AL AL AL AL 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AL AL . . . END # data_comp_HYD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HYD O O O 0.000 HYD H H HO 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HYD O . . H START HYD H O . . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd HYD H O coval 0.960 0.020 # data_comp_IUM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IUM O1 O O 0.000 IUM U U U 0.000 IUM O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type IUM O1 . . U START IUM U O1 . . END IUM O2 U . . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd IUM U O1 coval 1.800 0.020 IUM O2 U coval 1.800 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd IUM O1 U O2 109.470 3.000 # data_comp_FLO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FLO F F F 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FLO F . . . END # data_comp_TE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TE TE TE TE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TE TE . . . END # data_comp_K # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge K K K K 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type K K . . . END # data_comp_LI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LI LI LI LI 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LI LI . . . END # data_comp_RB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RB RB RB RB 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RB RB . . . END # data_comp_FE2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FE2 FE FE FE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FE2 FE . . . END # data_comp_NMO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NMO N N N 0.000 NMO O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NMO N . . O START NMO O N . . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NMO O N coval 1.450 0.020 # data_comp_OXO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OXO O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type OXO O . . . END # data_comp_CO2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CO2 O1 O O 0.000 CO2 C C C 0.000 CO2 O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CO2 O1 . . C START CO2 C O1 . . END CO2 O2 C . . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CO2 C O1 coval 1.410 0.020 CO2 O2 C coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CO2 O1 C O2 109.470 3.000 # data_comp_BA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BA BA BA BA 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BA BA . . . END # data_comp_O # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge O O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type O O . . . END # data_comp_PER # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PER O1 O O 0.000 PER O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PER O1 . . O2 START PER O2 O1 . . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PER O2 O1 coval 1.450 0.020 # data_comp_SM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SM SM SM SM 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SM SM . . . END # data_comp_CS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CS CS CS CS 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CS CS . . . END # data_comp_MN3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MN3 MN MN MN 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MN3 MN . . . END # data_comp_CU1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CU1 CU CU CU 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CU1 CU . . . END # data_comp_H # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge H H H H 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type H H . . . END # data_comp_TL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TL TL TL TL 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TL TL . . . END # data_comp_H2S # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge H2S HS1 H HS 0.000 H2S S S S 0.000 H2S HS2 H HS 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type H2S HS1 . . S START H2S S HS1 . . END H2S HS2 S . . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd H2S S HS1 coval 0.960 0.020 H2S HS2 S coval 0.960 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd H2S HS1 S HS2 109.470 3.000 # data_comp_BRO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BRO BR BR BR 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BRO BR . . . END # data_comp_IDO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IDO I I I 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type IDO I . . . END # data_comp_PT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PT PT PT PT 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PT PT . . . END # data_comp_SE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SE SE SE SE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SE SE n/a . END # data_comp_CR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CR CR CR CR 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CR CR n/a . END # data_comp_MO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MO MO MO MO 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MO MO n/a . END # data_comp_W # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W W W W 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type W W n/a . END # data_comp_AG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AG AG AG AG 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AG AG n/a . END # data_comp_AU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AU AU AU AU 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AU AU n/a . END # data_comp_UR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UR U U U 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type UR U n/a . END # data_comp_SC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SC SC SC SC 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SC SC n/a . END # data_comp_Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Y Y Y Y 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type Y Y n/a . END # data_comp_BE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BE BE BE BE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BE BE n/a . END # data_comp_SI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SI SI SI SI 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SI SI n/a . END # data_comp_GE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GE GE GE GE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GE GE n/a . END # data_comp_SN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SN SN SN SN 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SN SN n/a . END # data_comp_TI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TI TI TI TI 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TI TI n/a . END # data_comp_AS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AS AS AS AS 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AS AS n/a . END # data_comp_HE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HE HE HE HE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HE HE n/a . END # data_comp_NE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NE NE NE NE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NE NE n/a . END # data_comp_AR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AR AR AR AR 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AR AR n/a . END # data_comp_KR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KR KR KR KR 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type KR KR n/a . END # data_comp_GA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GA GA GA GA 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GA GA n/a . END # data_comp_XE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XE XE XE XE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type XE XE n/a . END # data_comp_DUM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DUM DUM O DUM 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DUM DUM n/a . END # ------------------------------------------------------ # ------------------------------------------------------