# 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 IN8 IN8 '[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-Y' non-polymer 46 28 M # data_comp_IN8 # 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 IN8 C1 C . 0.000 IN8 C2 C . 0.000 IN8 C3 C . 0.000 IN8 C7 C . 0.000 IN8 C8 C . 0.000 IN8 C9 C . 0.000 IN8 C10 C . 0.000 IN8 C11 C . 0.000 IN8 C12 C . 0.000 IN8 C13 C . 0.000 IN8 C14 C . 0.000 IN8 C15 C . 0.000 IN8 C16 C . 0.000 IN8 C19 C . 0.000 IN8 S1 S . 0.000 IN8 N1 N . 0.000 IN8 N2 N . 0.000 IN8 N3 N . 0.000 IN8 S2 S . 0.000 IN8 O1 O . 0.000 IN8 C4 C . 0.000 IN8 C5 C . 0.000 IN8 C6 C . 0.000 IN8 O2 O . 0.000 IN8 O3 O . 0.000 IN8 N4 N . 0.000 IN8 C17 C . 0.000 IN8 C18 C . 0.000 IN8 H131 H . 0.000 IN8 H132 H . 0.000 IN8 HN3 H . 0.000 IN8 H41 H . 0.000 IN8 H42 H . 0.000 IN8 H5 H . 0.000 IN8 HN4 H . 0.000 IN8 H7 H . 0.000 IN8 H8 H . 0.000 IN8 H9 H . 0.000 IN8 H10 H . 0.000 IN8 H11 H . 0.000 IN8 H14 H . 0.000 IN8 H15 H . 0.000 IN8 H16 H . 0.000 IN8 H18 H . 0.000 IN8 H19 H . 0.000 IN8 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 IN8 C1 S1 single IN8 C1 N1 double IN8 C1 N3 single IN8 C2 S1 single IN8 C2 N2 double IN8 C2 S2 single IN8 C3 N3 single IN8 C3 O1 double IN8 C3 C4 single IN8 C7 C8 double IN8 C7 C6 single IN8 C7 H7 single IN8 C8 C9 single IN8 C8 H8 single IN8 C9 C10 double IN8 C9 H9 single IN8 C10 C11 single IN8 C10 H10 single IN8 C11 C6 double IN8 C11 H11 single IN8 C12 O2 single IN8 C12 O3 double IN8 C12 N4 single IN8 C13 O2 single IN8 C13 C17 single IN8 C13 H131 single IN8 C13 H132 single IN8 C14 C15 double IN8 C14 C19 single IN8 C14 H14 single IN8 C15 C16 single IN8 C15 H15 single IN8 C16 C17 double IN8 C16 H16 single IN8 C19 C18 double IN8 C19 H19 single IN8 N1 N2 single IN8 N3 HN3 single IN8 S2 HS2 single IN8 C4 C5 single IN8 C4 H41 single IN8 C4 H42 single IN8 C5 C6 single IN8 C5 N4 single IN8 C5 H5 single IN8 N4 HN4 single IN8 C17 C18 single IN8 C18 H18 single