# 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 ACY . 'ACETIC ACID ' non-polymer 8 4 . # data_comp_ACY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACY O O O 0.000 ACY C C C 0.000 ACY OXT O OH1 0.000 ACY HXT H HOH1 0.000 ACY CH3 C CH3 0.000 ACY H3 H HCH3 0.000 ACY H2 H HCH3 0.000 ACY H1 H HCH3 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 ACY O n/a C START ACY C O CH3 . ACY OXT C HXT . ACY HXT OXT . . ACY CH3 C H1 . ACY H3 CH3 . . ACY H2 CH3 . . ACY H1 CH3 . 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 ACY C O coval 1.250 0.020 ACY OXT C coval 1.250 0.020 ACY HXT OXT coval 0.980 0.020 ACY CH3 C coval 1.500 0.020 ACY H3 CH3 coval 1.090 0.020 ACY H2 CH3 coval 1.090 0.020 ACY H1 CH3 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 ACY O C OXT 124.000 3.000 ACY O C CH3 118.000 3.000 ACY OXT C CH3 118.000 3.000 ACY C OXT HXT 109.470 3.000 ACY C CH3 H3 109.470 3.000 ACY C CH3 H2 109.470 3.000 ACY C CH3 H1 109.470 3.000 ACY H3 CH3 H2 109.470 3.000 ACY H3 CH3 H1 109.470 3.000 ACY H2 CH3 H1 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 ACY var_1 O C OXT HXT 0.000 20.000 1 ACY var_2 O C CH3 H1 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 ACY plan-1 C 0.020 ACY plan-1 O 0.020 ACY plan-1 OXT 0.020 ACY plan-1 CH3 0.020