# 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 DX9 DX9 '(+)-2-[4-[((S)-1-ACETIMIDOYL-3-PYRRO' non-polymer 60 33 M # data_comp_DX9 # 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 DX9 C12 C . 0.000 DX9 C13 C . 0.000 DX9 C11 C . 0.000 DX9 C10 C . 0.000 DX9 C7 C . 0.000 DX9 C6 C . 0.000 DX9 C5 C . 0.000 DX9 C4 C . 0.000 DX9 C9 C . 0.000 DX9 C8 C . 0.000 DX9 C2 C . 0.000 DX9 N2 N . 1.000 DX9 N1 N . 0.000 DX9 C14 C . 0.000 DX9 C22 C . 0.000 DX9 O23 O . 0.000 DX9 O24 O . 0.000 DX9 C15 C . 0.000 DX9 N28 N . 0.000 DX9 C27 C . 0.000 DX9 C26 C . 0.000 DX9 C30 C . 0.000 DX9 C29 C . 0.000 DX9 C31 C . 0.000 DX9 N32 N . 0.000 DX9 C33 C . 0.000 DX9 C21 C . 0.000 DX9 C20 C . 0.000 DX9 C17 C . 0.000 DX9 C18 C . 0.000 DX9 C19 C . 0.000 DX9 O25 O . 0.000 DX9 C16 C . 0.000 DX9 H12 H . 0.000 DX9 H11 H . 0.000 DX9 H10 H . 0.000 DX9 H6 H . 0.000 DX9 H5 H . 0.000 DX9 H9 H . 0.000 DX9 H141 H . 0.000 DX9 H142 H . 0.000 DX9 HO4 H . 0.000 DX9 H15 H . 0.000 DX9 H27 H . 0.000 DX9 H29 H . 0.000 DX9 H30 H . 0.000 DX9 H31 H . 0.000 DX9 H331 H . 0.000 DX9 H332 H . 0.000 DX9 H333 H . 0.000 DX9 H21 H . 0.000 DX9 H20 H . 0.000 DX9 H17 H . 0.000 DX9 H18 H . 0.000 DX9 HN22 H . 0.000 DX9 HN21 H . 0.000 DX9 HN12 H . 0.000 DX9 HN11 H . 0.000 DX9 HN31 H . 0.000 DX9 HN32 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 DX9 C12 C13 double DX9 C12 C8 single DX9 C12 H12 single DX9 C13 C11 single DX9 C13 C14 single DX9 C11 C10 double DX9 C11 H11 single DX9 C10 C7 single DX9 C10 H10 single DX9 C7 C6 double DX9 C7 C8 single DX9 C6 C5 single DX9 C6 H6 single DX9 C5 C4 double DX9 C5 H5 single DX9 C4 C9 single DX9 C4 C2 single DX9 C9 C8 double DX9 C9 H9 single DX9 C2 N2 double DX9 C2 N1 single DX9 N2 HN22 single DX9 N2 HN21 single DX9 N1 HN12 single DX9 N1 HN11 single DX9 C14 C15 single DX9 C14 H141 single DX9 C14 H142 single DX9 C22 O23 double DX9 C22 O24 single DX9 C22 C15 single DX9 O24 HO4 single DX9 C15 C16 single DX9 C15 H15 single DX9 N28 C27 single DX9 N28 C29 single DX9 N28 C31 single DX9 C27 C26 double DX9 C27 H27 single DX9 C26 C30 single DX9 C26 O25 single DX9 C30 C29 double DX9 C30 H30 single DX9 C29 H29 single DX9 C31 N32 single DX9 C31 C33 single DX9 C31 H31 single DX9 N32 HN31 single DX9 N32 HN32 single DX9 C33 H331 single DX9 C33 H332 single DX9 C33 H333 single DX9 C21 C20 double DX9 C21 C16 single DX9 C21 H21 single DX9 C20 C19 single DX9 C20 H20 single DX9 C17 C18 single DX9 C17 C16 double DX9 C17 H17 single DX9 C18 C19 double DX9 C18 H18 single DX9 C19 O25 single