# 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 PMS PMS 'BENZYLSULFINIC ACID ' non-polymer 18 10 M # data_comp_PMS # 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 PMS C C . 0.000 PMS C1 C . 0.000 PMS C2 C . 0.000 PMS C3 C . 0.000 PMS C4 C . 0.000 PMS C5 C . 0.000 PMS C6 C . 0.000 PMS S S . 0.000 PMS O1S O . 0.000 PMS O2S O . 0.000 PMS H1 H . 0.000 PMS H2 H . 0.000 PMS H_2 H . 0.000 PMS H3 H . 0.000 PMS H4 H . 0.000 PMS H5 H . 0.000 PMS H6 H . 0.000 PMS HOS2 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 PMS C C1 single PMS C S single PMS C H1 single PMS C H2 single PMS C1 C2 double PMS C1 C6 single PMS C2 C3 single PMS C2 H_2 single PMS C3 C4 double PMS C3 H3 single PMS C4 C5 single PMS C4 H4 single PMS C5 C6 double PMS C5 H5 single PMS C6 H6 single PMS S O1S double PMS S O2S single PMS O2S HOS2 single