# 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 AJ3 AJ3 '3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-' non-polymer 19 9 M # data_comp_AJ3 # 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 AJ3 S5 S . 0.000 AJ3 C6B C . 0.000 AJ3 C7 C . 0.000 AJ3 C8B C . 0.000 AJ3 S9 S . 0.000 AJ3 C10 C . 0.000 AJ3 C11 C . 0.000 AJ3 C12 C . 0.000 AJ3 O13 O . 0.000 AJ3 H6B H . 0.000 AJ3 H7 H . 0.000 AJ3 H8B1 H . 0.000 AJ3 H8B2 H . 0.000 AJ3 H101 H . 0.000 AJ3 H102 H . 0.000 AJ3 H11 H . 0.000 AJ3 H121 H . 0.000 AJ3 H122 H . 0.000 AJ3 HS5 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 AJ3 S5 C6B single AJ3 S5 HS5 single AJ3 C6B C7 double AJ3 C6B H6B single AJ3 C7 C8B single AJ3 C7 H7 single AJ3 C8B S9 single AJ3 C8B H8B1 single AJ3 C8B H8B2 single AJ3 S9 C10 single AJ3 S9 O13 double AJ3 C10 C11 single AJ3 C10 H101 single AJ3 C10 H102 single AJ3 C11 C12 double AJ3 C11 H11 single AJ3 C12 H121 single AJ3 C12 H122 single