# 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 PDT PDT '1,3-PROPANEDITHIOL ' non-polymer 13 5 M # data_comp_PDT # 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 PDT C2 C . 0.000 PDT C1 C . 0.000 PDT S1 S . 0.000 PDT C3 C . 0.000 PDT S2 S . 0.000 PDT H21 H . 0.000 PDT H22 H . 0.000 PDT H11 H . 0.000 PDT H12 H . 0.000 PDT HS1 H . 0.000 PDT H31 H . 0.000 PDT H32 H . 0.000 PDT HS2 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 PDT C2 C1 single PDT C2 C3 single PDT C2 H21 single PDT C2 H22 single PDT C1 S1 single PDT C1 H11 single PDT C1 H12 single PDT S1 HS1 single PDT C3 S2 single PDT C3 H31 single PDT C3 H32 single PDT S2 HS2 single