# 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 OC1 OC1 'CALCIUM ION, 1 WATER COORDINATED ' non-polymer 4 2 M # data_comp_OC1 # 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 OC1 CA CA . 2.000 OC1 O1 O . 0.000 OC1 HO11 H . 0.000 OC1 HO12 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 OC1 CA O1 single OC1 O1 HO11 single OC1 O1 HO12 single