# 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 DMS . 'DIMETHYL SULFOXIDE ' non-polymer 10 4 . # data_comp_DMS # 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 DMS O O OS 0.000 DMS S S S 0.000 DMS C2 C CH3 0.000 DMS H23 H HCH3 0.000 DMS H22 H HCH3 0.000 DMS H21 H HCH3 0.000 DMS C1 C CH3 0.000 DMS H13 H HCH3 0.000 DMS H12 H HCH3 0.000 DMS H11 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 DMS O n/a S START DMS S O C1 . DMS C2 S H21 . DMS H23 C2 . . DMS H22 C2 . . DMS H21 C2 . . DMS C1 S H11 . DMS H13 C1 . . DMS H12 C1 . . DMS H11 C1 . 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 DMS S O coval 1.480 0.020 DMS C2 S coval 1.810 0.020 DMS H23 C2 coval 1.090 0.020 DMS H22 C2 coval 1.090 0.020 DMS H21 C2 coval 1.090 0.020 DMS C1 S coval 1.810 0.020 DMS H13 C1 coval 1.090 0.020 DMS H12 C1 coval 1.090 0.020 DMS H11 C1 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 DMS O S C2 100.000 3.000 DMS O S C1 100.000 3.000 DMS C2 S C1 100.000 3.000 DMS S C2 H23 109.470 3.000 DMS S C2 H22 109.470 3.000 DMS S C2 H21 109.470 3.000 DMS H23 C2 H22 109.470 3.000 DMS H23 C2 H21 109.470 3.000 DMS H22 C2 H21 109.470 3.000 DMS S C1 H13 109.470 3.000 DMS S C1 H12 109.470 3.000 DMS S C1 H11 109.470 3.000 DMS H13 C1 H12 109.470 3.000 DMS H13 C1 H11 109.470 3.000 DMS H12 C1 H11 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 DMS var_1 O S C2 H21 0.000 20.000 1 DMS var_2 O S C1 H11 0.000 20.000 1