# 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 BEZ . 'BENZOIC ACID ' non-polymer 15 9 . # data_comp_BEZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BEZ O1 O O 0.000 BEZ C C C 0.000 BEZ O2 O OH1 0.000 BEZ HO2 H HOH1 0.000 BEZ C1 C CR6 0.000 BEZ C2 C CR16 0.000 BEZ H2 H HCR6 0.000 BEZ C3 C CR16 0.000 BEZ H3 H HCR6 0.000 BEZ C4 C CR16 0.000 BEZ H4 H HCR6 0.000 BEZ C5 C CR16 0.000 BEZ H5 H HCR6 0.000 BEZ C6 C CR16 0.000 BEZ 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 BEZ O1 n/a C START BEZ C O1 C1 . BEZ O2 C HO2 . BEZ HO2 O2 . . BEZ C1 C C2 . BEZ C2 C1 C3 . BEZ H2 C2 . . BEZ C3 C2 C4 . BEZ H3 C3 . . BEZ C4 C3 C5 . BEZ H4 C4 . . BEZ C5 C4 C6 . BEZ H5 C5 . . BEZ C6 C5 H6 . BEZ H6 C6 . END BEZ 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 BEZ C O1 deloc 1.410 0.020 BEZ O2 C deloc 1.310 0.020 BEZ HO2 O2 single 0.980 0.020 BEZ C C1 single 1.500 0.020 BEZ C1 C6 aroma 1.390 0.020 BEZ C2 C1 aroma 1.390 0.020 BEZ H2 C2 single 1.090 0.020 BEZ C3 C2 aroma 1.390 0.020 BEZ H3 C3 single 1.090 0.020 BEZ C4 C3 aroma 1.390 0.020 BEZ H4 C4 single 1.090 0.020 BEZ C5 C4 aroma 1.390 0.020 BEZ H5 C5 single 1.090 0.020 BEZ C6 C5 aroma 1.390 0.020 BEZ H6 C6 single 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 BEZ O1 C O2 119.000 3.000 BEZ O1 C C1 120.500 3.000 BEZ O2 C C1 120.000 3.000 BEZ C O2 HO2 109.470 3.000 BEZ C C1 C2 120.000 3.000 BEZ C C1 C6 120.000 3.000 BEZ C2 C1 C6 120.000 3.000 BEZ C1 C2 H2 120.000 3.000 BEZ C1 C2 C3 120.000 3.000 BEZ H2 C2 C3 120.000 3.000 BEZ C2 C3 H3 120.000 3.000 BEZ C2 C3 C4 120.000 3.000 BEZ H3 C3 C4 120.000 3.000 BEZ C3 C4 H4 120.000 3.000 BEZ C3 C4 C5 120.000 3.000 BEZ H4 C4 C5 120.000 3.000 BEZ C4 C5 H5 120.000 3.000 BEZ C4 C5 C6 120.000 3.000 BEZ H5 C5 C6 120.000 3.000 BEZ C5 C6 H6 120.000 3.000 BEZ C5 C6 C1 120.000 3.000 BEZ 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 BEZ var_1 O1 C O2 HO2 0.000 20.000 1 BEZ var_2 O1 C C1 C2 -0.241 20.000 1 BEZ var_3 O1 C C1 C6 -179.502 20.000 1 BEZ CONST_1 C C1 C2 C3 180.000 0.000 0 BEZ CONST_2 C1 C2 C3 C4 0.000 0.000 0 BEZ CONST_3 C2 C3 C4 C5 0.000 0.000 0 BEZ CONST_4 C3 C4 C5 C6 0.000 0.000 0 BEZ 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 BEZ plan-1 C1 0.020 BEZ plan-1 C2 0.020 BEZ plan-1 C6 0.020 BEZ plan-1 C 0.020 BEZ plan-1 C3 0.020 BEZ plan-1 C4 0.020 BEZ plan-1 C5 0.020 BEZ plan-2 C 0.020 BEZ plan-2 C1 0.020 BEZ plan-2 O1 0.020 BEZ plan-2 O2 0.020