# 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 ITM ITM 'ISOCITRIC ACID-MAGNESIUM COMPLEX ' non-polymer 21 14 M # data_comp_ITM # 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 ITM C1 C . 0.000 ITM O1 O . 0.000 ITM O2 O . 0.000 ITM C2 C . 0.000 ITM O7 O . 0.000 ITM C3 C . 0.000 ITM C4 C . 0.000 ITM C5 C . 0.000 ITM O3 O . 0.000 ITM O4 O . 0.000 ITM C6 C . 0.000 ITM O5 O . 0.000 ITM O6 O . 0.000 ITM MG MG . 0.000 ITM H2 H . 0.000 ITM H3 H . 0.000 ITM H41 H . 0.000 ITM H42 H . 0.000 ITM HO2 H . 0.000 ITM HO4 H . 0.000 ITM HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ITM C1 O1 double ITM C1 O2 single ITM C1 C2 single ITM O2 HO2 single ITM C2 C3 single ITM C2 O7 single ITM C2 H2 single ITM O7 MG single ITM C3 C6 single ITM C3 C4 single ITM C3 H3 single ITM C4 C5 single ITM C4 H41 single ITM C4 H42 single ITM C5 O3 double ITM C5 O4 single ITM O4 HO4 single ITM C6 O5 double ITM C6 O6 single ITM O6 HO6 single