# 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 CAC . 'CACODYLATE ION ' non-polymer 11 5 . # data_comp_CAC # 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 CAC O2 O OS 0.000 CAC AS S S 0.000 CAC O1 O OS 0.000 CAC C2 C CH3 0.000 CAC H23 H HCH3 0.000 CAC H22 H HCH3 0.000 CAC H21 H HCH3 0.000 CAC C1 C CH3 0.000 CAC H13 H HCH3 0.000 CAC H12 H HCH3 0.000 CAC 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 CAC O2 n/a AS START CAC AS O2 C1 . CAC O1 AS . . CAC C2 AS H21 . CAC H23 C2 . . CAC H22 C2 . . CAC H21 C2 . . CAC C1 AS H11 . CAC H13 C1 . . CAC H12 C1 . . CAC 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 CAC AS O2 coval 1.800 0.020 CAC O1 AS coval 1.800 0.020 CAC C2 AS coval 2.000 0.020 CAC H23 C2 coval 1.090 0.020 CAC H22 C2 coval 1.090 0.020 CAC H21 C2 coval 1.090 0.020 CAC C1 AS coval 2.000 0.020 CAC H13 C1 coval 1.090 0.020 CAC H12 C1 coval 1.090 0.020 CAC 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 CAC O2 AS O1 118.000 3.000 CAC O2 AS C2 108.000 3.000 CAC O2 AS C1 108.000 3.000 CAC O1 AS C2 108.000 3.000 CAC O1 AS C1 108.000 3.000 CAC C2 AS C1 101.000 3.000 CAC AS C2 H23 109.470 3.000 CAC AS C2 H22 109.470 3.000 CAC AS C2 H21 109.470 3.000 CAC H23 C2 H22 109.470 3.000 CAC H23 C2 H21 109.470 3.000 CAC H22 C2 H21 109.470 3.000 CAC AS C1 H13 109.470 3.000 CAC AS C1 H12 109.470 3.000 CAC AS C1 H11 109.470 3.000 CAC H13 C1 H12 109.470 3.000 CAC H13 C1 H11 109.470 3.000 CAC 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 CAC var_1 O2 AS C2 H21 0.000 20.000 1 CAC var_2 O2 AS C1 H11 0.000 20.000 1