# 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 PTS PTS '(2,3-B)THIOPYRAN-2-SULFON ' non-polymer 29 17 M # data_comp_PTS # 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 PTS S1 S . 0.000 PTS C2 C . 0.000 PTS C3 C . 0.000 PTS C4 C . 0.000 PTS C5 C . 0.000 PTS C6 C . 0.000 PTS C7 C . 0.000 PTS S8 S . 0.000 PTS C9 C . 0.000 PTS S10 S . 0.000 PTS O11 O . 0.000 PTS O12 O . 0.000 PTS N13 N . 0.000 PTS N14 N . 0.000 PTS C15 C . 0.000 PTS O16 O . 0.000 PTS O17 O . 0.000 PTS H3 H . 0.000 PTS H5 H . 0.000 PTS H61 H . 0.000 PTS H62 H . 0.000 PTS H7 H . 0.000 PTS HN31 H . 0.000 PTS HN32 H . 0.000 PTS HN41 H . 0.000 PTS HN42 H . 0.000 PTS H151 H . 0.000 PTS H152 H . 0.000 PTS H153 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 PTS S1 C2 single PTS S1 C9 single PTS C2 C3 double PTS C2 S10 single PTS C3 C4 single PTS C3 H3 single PTS C4 C5 single PTS C4 C9 double PTS C5 C6 single PTS C5 N14 single PTS C5 H5 single PTS C6 C7 single PTS C6 H61 single PTS C6 H62 single PTS C7 S8 single PTS C7 C15 single PTS C7 H7 single PTS S8 C9 single PTS S8 O16 double PTS S8 O17 double PTS S10 O11 double PTS S10 O12 double PTS S10 N13 single PTS N13 HN31 single PTS N13 HN32 single PTS N14 HN41 single PTS N14 HN42 single PTS C15 H151 single PTS C15 H152 single PTS C15 H153 single