# 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 PHB . 'P-HYDROXYBENZOIC ACID ' non-polymer 16 10 . # data_comp_PHB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHB O1, O O 0.000 PHB C1, C C 0.000 PHB O2, O OH1 0.000 PHB HO2, H HOH1 0.000 PHB C1 C CR6 0.000 PHB C2 C CR16 0.000 PHB H2 H HCR6 0.000 PHB C3 C CR16 0.000 PHB H3 H HCR6 0.000 PHB C4 C CR6 0.000 PHB O4 O OH1 0.000 PHB HO4 H HOH1 0.000 PHB C5 C CR16 0.000 PHB H5 H HCR6 0.000 PHB C6 C CR16 0.000 PHB H6 H HCR6 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 PHB O1, n/a C1, START PHB C1, O1, C1 . PHB O2, C1, HO2, . PHB HO2, O2, . . PHB C1 C1, C2 . PHB C2 C1 C3 . PHB H2 C2 . . PHB C3 C2 C4 . PHB H3 C3 . . PHB C4 C3 C5 . PHB O4 C4 HO4 . PHB HO4 O4 . . PHB C5 C4 C6 . PHB H5 C5 . . PHB C6 C5 H6 . PHB H6 C6 . END PHB C1 C6 . ADD 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 PHB C1, O1, coval 1.230 0.020 PHB O2, C1, coval 1.230 0.020 PHB HO2, O2, coval 0.980 0.020 PHB C1 C1, coval 1.500 0.020 PHB C1 C6 coval 1.390 0.020 PHB C2 C1 coval 1.390 0.020 PHB H2 C2 coval 1.090 0.020 PHB C3 C2 coval 1.390 0.020 PHB H3 C3 coval 1.090 0.020 PHB C4 C3 coval 1.390 0.020 PHB O4 C4 coval 1.370 0.020 PHB HO4 O4 coval 0.980 0.020 PHB C5 C4 coval 1.390 0.020 PHB H5 C5 coval 1.090 0.020 PHB C6 C5 coval 1.390 0.020 PHB H6 C6 coval 1.090 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 PHB O1, C1, O2, 120.000 3.000 PHB O1, C1, C1 120.000 3.000 PHB O2, C1, C1 120.000 3.000 PHB C1, O2, HO2, 109.470 3.000 PHB C1, C1 C2 120.000 3.000 PHB C1, C1 C6 120.000 3.000 PHB C2 C1 C6 120.000 3.000 PHB C1 C2 H2 120.000 3.000 PHB C1 C2 C3 120.000 3.000 PHB H2 C2 C3 120.000 3.000 PHB C2 C3 H3 120.000 3.000 PHB C2 C3 C4 120.000 3.000 PHB H3 C3 C4 120.000 3.000 PHB C3 C4 O4 120.000 3.000 PHB C3 C4 C5 120.000 3.000 PHB O4 C4 C5 120.000 3.000 PHB C4 O4 HO4 109.470 3.000 PHB C4 C5 H5 120.000 3.000 PHB C4 C5 C6 120.000 3.000 PHB H5 C5 C6 120.000 3.000 PHB C5 C6 H6 120.000 3.000 PHB C5 C6 C1 120.000 3.000 PHB H6 C6 C1 120.000 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 PHB var_1 O1, C1, O2, HO2, 0.000 20.000 1 PHB var_2 O1, C1, C1 C2 1.664 20.000 1 PHB var_3 O1, C1, C1 C6 -177.014 20.000 1 PHB CONST_1 C1, C1 C2 C3 180.000 0.000 0 PHB CONST_2 C1 C2 C3 C4 0.000 0.000 0 PHB CONST_3 C2 C3 C4 C5 0.000 0.000 0 PHB var_4 C3 C4 O4 HO4 0.000 20.000 1 PHB CONST_4 C3 C4 C5 C6 0.000 0.000 0 PHB CONST_5 C4 C5 C6 C1 0.000 0.000 0 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 PHB plan-1 C1, 0.020 PHB plan-1 O1, 0.020 PHB plan-1 O2, 0.020 PHB plan-1 C1 0.020 PHB plan-2 C1 0.020 PHB plan-2 C1, 0.020 PHB plan-2 C2 0.020 PHB plan-2 C6 0.020 PHB plan-2 C3 0.020 PHB plan-2 C4 0.020 PHB plan-2 C5 0.020 PHB plan-2 O4 0.020 PHB plan-2 H2 0.020 PHB plan-2 H3 0.020 PHB plan-2 H5 0.020 PHB plan-2 H6 0.020