# 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 TPS TPS 'THIAMIN PHOSPHATE ' non-polymer 39 22 M # data_comp_TPS # 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 TPS CM2 C . 0.000 TPS N3 N . 1.000 TPS C2 C . 0.000 TPS S1 S . 0.000 TPS C5 C . 0.000 TPS C4 C . 0.000 TPS CM4 C . 0.000 TPS C6 C . 0.000 TPS C7 C . 0.000 TPS O7 O . 0.000 TPS N1A N . 0.000 TPS C2A C . 0.000 TPS N3A N . 0.000 TPS C4A C . 0.000 TPS N4A N . 0.000 TPS C5A C . 0.000 TPS C6A C . 0.000 TPS C7A C . 0.000 TPS P1 P . 0.000 TPS O1 O . 0.000 TPS O2 O . 0.000 TPS O3 O . -1.000 TPS HM21 H . 0.000 TPS HM22 H . 0.000 TPS HM23 H . 0.000 TPS H6A H . 0.000 TPS NH41 H . 0.000 TPS NH42 H . 0.000 TPS H7A1 H . 0.000 TPS H7A2 H . 0.000 TPS HM41 H . 0.000 TPS HM42 H . 0.000 TPS HM43 H . 0.000 TPS H2 H . 0.000 TPS H61 H . 0.000 TPS H62 H . 0.000 TPS H71 H . 0.000 TPS H72 H . 0.000 TPS HO2 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 TPS CM2 C2A single TPS CM2 HM21 single TPS CM2 HM22 single TPS CM2 HM23 single TPS N3 C2 double TPS N3 C4 single TPS N3 C7A single TPS C2 S1 single TPS C2 H2 single TPS S1 C5 single TPS C5 C4 double TPS C5 C6 single TPS C4 CM4 single TPS CM4 HM41 single TPS CM4 HM42 single TPS CM4 HM43 single TPS C6 C7 single TPS C6 H61 single TPS C6 H62 single TPS C7 O7 single TPS C7 H71 single TPS C7 H72 single TPS O7 P1 single TPS N1A C2A double TPS N1A C6A single TPS C2A N3A single TPS N3A C4A double TPS C4A N4A single TPS C4A C5A single TPS N4A NH41 single TPS N4A NH42 single TPS C5A C6A double TPS C5A C7A single TPS C6A H6A single TPS C7A H7A1 single TPS C7A H7A2 single TPS P1 O1 double TPS P1 O2 single TPS P1 O3 single TPS O2 HO2 single