# 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 CIT . 'CITRIC ACID ' non-polymer 21 13 . # data_comp_CIT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CIT O5 O O 0.000 CIT C6 C C 0.000 CIT O6 O OH1 0.000 CIT HO6 H HOH1 0.000 CIT C3 C CT 0.000 CIT O7 O OH1 0.000 CIT HO7 H HOH1 0.000 CIT C4 C CH2 0.000 CIT H41 H HCH2 0.000 CIT H42 H HCH2 0.000 CIT C5 C C 0.000 CIT O4 O OH1 0.000 CIT HO4 H HOH1 0.000 CIT O3 O O 0.000 CIT C2 C CH2 0.000 CIT H21 H HCH2 0.000 CIT H22 H HCH2 0.000 CIT C1 C C 0.000 CIT O1 O O 0.000 CIT O2 O OH1 0.000 CIT HO2 H HOH1 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 CIT O5 n/a C6 START CIT C6 O5 C3 . CIT O6 C6 HO6 . CIT HO6 O6 . . CIT C3 C6 C2 . CIT O7 C3 HO7 . CIT HO7 O7 . . CIT C4 C3 C5 . CIT H41 C4 . . CIT H42 C4 . . CIT C5 C4 O3 . CIT O4 C5 HO4 . CIT HO4 O4 . . CIT O3 C5 . . CIT C2 C3 C1 . CIT H21 C2 . . CIT H22 C2 . . CIT C1 C2 O2 . CIT O1 C1 . . CIT O2 C1 HO2 . CIT HO2 O2 . 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 CIT C6 O5 coval 1.250 0.020 CIT O6 C6 coval 1.250 0.020 CIT HO6 O6 coval 0.980 0.020 CIT C3 C6 coval 1.520 0.020 CIT O7 C3 coval 1.450 0.020 CIT HO7 O7 coval 0.980 0.020 CIT C4 C3 coval 1.524 0.020 CIT H41 C4 coval 1.090 0.020 CIT H42 C4 coval 1.090 0.020 CIT C5 C4 coval 1.510 0.020 CIT O4 C5 coval 1.250 0.020 CIT HO4 O4 coval 0.980 0.020 CIT O3 C5 coval 1.250 0.020 CIT C2 C3 coval 1.524 0.020 CIT H21 C2 coval 1.090 0.020 CIT H22 C2 coval 1.090 0.020 CIT C1 C2 coval 1.510 0.020 CIT O1 C1 coval 1.250 0.020 CIT O2 C1 coval 1.250 0.020 CIT HO2 O2 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 CIT O5 C6 O6 119.000 3.000 CIT O5 C6 C3 120.500 3.000 CIT O6 C6 C3 120.000 3.000 CIT C6 O6 HO6 109.470 3.000 CIT C6 C3 O7 109.470 3.000 CIT C6 C3 C4 109.470 3.000 CIT C6 C3 C2 109.470 3.000 CIT O7 C3 C4 109.470 3.000 CIT O7 C3 C2 109.470 3.000 CIT C4 C3 C2 111.000 3.000 CIT C3 O7 HO7 109.470 3.000 CIT C3 C4 H41 109.470 3.000 CIT C3 C4 H42 109.470 3.000 CIT C3 C4 C5 109.470 3.000 CIT H41 C4 H42 107.900 3.000 CIT H41 C4 C5 109.470 3.000 CIT H42 C4 C5 109.470 3.000 CIT C4 C5 O4 120.500 3.000 CIT C4 C5 O3 120.500 3.000 CIT O4 C5 O3 119.000 3.000 CIT C5 O4 HO4 109.470 3.000 CIT C3 C2 H21 109.470 3.000 CIT C3 C2 H22 109.470 3.000 CIT C3 C2 C1 109.470 3.000 CIT H21 C2 H22 107.900 3.000 CIT H21 C2 C1 109.470 3.000 CIT H22 C2 C1 109.470 3.000 CIT C2 C1 O1 120.500 3.000 CIT C2 C1 O2 120.500 3.000 CIT O1 C1 O2 119.000 3.000 CIT C1 O2 HO2 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CIT var_1 O5 C6 O6 HO6 0.000 20.000 1 CIT var_2 O5 C6 C3 C2 24.902 20.000 1 CIT var_3 C6 C3 O7 HO7 0.000 20.000 1 CIT var_4 C6 C3 C4 C5 177.605 20.000 1 CIT var_5 C3 C4 C5 O3 -108.825 20.000 3 CIT var_6 C4 C5 O4 HO4 0.000 20.000 1 CIT var_7 C6 C3 C2 C1 65.040 20.000 1 CIT var_8 C3 C2 C1 O2 -1.597 20.000 3 CIT var_9 C2 C1 O2 HO2 0.000 20.000 1 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 CIT plan-1 C1 0.020 CIT plan-1 O1 0.020 CIT plan-1 O2 0.020 CIT plan-1 C2 0.020 CIT plan-2 C5 0.020 CIT plan-2 C4 0.020 CIT plan-2 O3 0.020 CIT plan-2 O4 0.020 CIT plan-3 C6 0.020 CIT plan-3 C3 0.020 CIT plan-3 O5 0.020 CIT plan-3 O6 0.020