# 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 ACN . 'Acetone ' non-polymer 10 4 . # data_comp_ACN # 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 ACN CM1 C CH3 0.000 ACN HM11 H HCH3 0.000 ACN HM12 H HCH3 0.000 ACN HM13 H HCH3 0.000 ACN C C C 0.000 ACN O O O 0.000 ACN CM2 C CH3 0.000 ACN HM21 H HCH3 0.000 ACN HM22 H HCH3 0.000 ACN HM23 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 ACN CM1 n/a C START ACN HM11 CM1 . . ACN HM12 CM1 . . ACN HM13 CM1 . . ACN C CM1 CM2 . ACN O C . . ACN CM2 C HM23 . ACN HM21 CM2 . . ACN HM22 CM2 . . ACN HM23 CM2 . 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 ACN C CM1 coval 1.500 0.020 ACN O C coval 1.230 0.020 ACN CM2 C coval 1.500 0.020 ACN HM11 CM1 coval 1.090 0.020 ACN HM12 CM1 coval 1.090 0.020 ACN HM13 CM1 coval 1.090 0.020 ACN HM21 CM2 coval 1.090 0.020 ACN HM22 CM2 coval 1.090 0.020 ACN HM23 CM2 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 ACN HM11 CM1 HM12 109.470 3.000 ACN HM12 CM1 HM13 109.470 3.000 ACN HM13 CM1 C 109.470 3.000 ACN CM1 C O 123.000 3.000 ACN CM1 C CM2 109.470 3.000 ACN O C CM2 123.000 3.000 ACN C CM2 HM21 109.470 3.000 ACN C CM2 HM22 109.470 3.000 ACN C CM2 HM23 109.470 3.000 ACN HM21 CM2 HM22 109.470 3.000 ACN HM22 CM2 HM23 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 ACN var_1 CM1 C CM2 HM23 0.000 20.000 1