# 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 PI7 PI7 'N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6' non-polymer 101 48 M # data_comp_PI7 # 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 PI7 C1 C . 0.000 PI7 C2 C . 0.000 PI7 C3 C . 0.000 PI7 O4 O . 0.000 PI7 N5 N . 0.000 PI7 C6 C . 0.000 PI7 C7 C . 0.000 PI7 O8 O . 0.000 PI7 C9 C . 0.000 PI7 C10 C . 0.000 PI7 C11 C . 0.000 PI7 N12 N . 0.000 PI7 C13 C . 0.000 PI7 C14 C . 0.000 PI7 C15 C . 0.000 PI7 C16 C . 0.000 PI7 C17 C . 0.000 PI7 C18 C . 0.000 PI7 C19 C . 0.000 PI7 C20 C . 0.000 PI7 C21 C . 0.000 PI7 C22 C . 0.000 PI7 O23 O . 0.000 PI7 O24 O . 0.000 PI7 N25 N . 0.000 PI7 C26 C . 0.000 PI7 C27 C . 0.000 PI7 C28 C . 0.000 PI7 C29 C . 0.000 PI7 C30 C . 0.000 PI7 C31 C . 0.000 PI7 C32 C . 0.000 PI7 C33 C . 0.000 PI7 O34 O . 0.000 PI7 C35 C . 0.000 PI7 C36 C . 0.000 PI7 O37 O . 0.000 PI7 N38 N . 0.000 PI7 C39 C . 0.000 PI7 C40 C . 0.000 PI7 O41 O . 0.000 PI7 C42 C . 0.000 PI7 C43 C . 0.000 PI7 C44 C . 0.000 PI7 C45 C . 0.000 PI7 N46 N . 0.000 PI7 C47 C . 0.000 PI7 C48 C . 0.000 PI7 H11 H . 0.000 PI7 H12 H . 0.000 PI7 H13 H . 0.000 PI7 H21 H . 0.000 PI7 H22 H . 0.000 PI7 H5 H . 0.000 PI7 H6 H . 0.000 PI7 H9 H . 0.000 PI7 H101 H . 0.000 PI7 H102 H . 0.000 PI7 H103 H . 0.000 PI7 H111 H . 0.000 PI7 H112 H . 0.000 PI7 H113 H . 0.000 PI7 HN12 H . 0.000 PI7 H_13 H . 0.000 PI7 H141 H . 0.000 PI7 H142 H . 0.000 PI7 H16 H . 0.000 PI7 H17 H . 0.000 PI7 H18 H . 0.000 PI7 H19 H . 0.000 PI7 H_21 H . 0.000 PI7 H221 H . 0.000 PI7 H222 H . 0.000 PI7 H23 H . 0.000 PI7 H24 H . 0.000 PI7 H25 H . 0.000 PI7 H26 H . 0.000 PI7 H271 H . 0.000 PI7 H272 H . 0.000 PI7 H29 H . 0.000 PI7 H30 H . 0.000 PI7 H31 H . 0.000 PI7 H32 H . 0.000 PI7 H351 H . 0.000 PI7 H352 H . 0.000 PI7 H38 H . 0.000 PI7 H39 H . 0.000 PI7 H42 H . 0.000 PI7 H431 H . 0.000 PI7 H432 H . 0.000 PI7 H441 H . 0.000 PI7 H442 H . 0.000 PI7 H443 H . 0.000 PI7 H451 H . 0.000 PI7 H452 H . 0.000 PI7 H453 H . 0.000 PI7 H46 H . 0.000 PI7 H471 H . 0.000 PI7 H472 H . 0.000 PI7 H481 H . 0.000 PI7 H482 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 PI7 C1 C2 single PI7 C1 H11 single PI7 C1 H12 single PI7 C1 H13 single PI7 C2 C3 single PI7 C2 H21 single PI7 C2 H22 single PI7 C3 O4 double PI7 C3 N5 single PI7 N5 C6 single PI7 N5 H5 single PI7 C6 C7 single PI7 C6 C9 single PI7 C6 H6 single PI7 C7 O8 double PI7 C7 N12 single PI7 C9 C10 single PI7 C9 C11 single PI7 C9 H9 single PI7 C10 H101 single PI7 C10 H102 single PI7 C10 H103 single PI7 C11 H111 single PI7 C11 H112 single PI7 C11 H113 single PI7 N12 C13 single PI7 N12 HN12 single PI7 C13 C14 single PI7 C13 C21 single PI7 C13 H_13 single PI7 C14 C15 single PI7 C14 H141 single PI7 C14 H142 single PI7 C15 C16 single PI7 C15 C17 double PI7 C16 C18 double PI7 C16 H16 single PI7 C17 C19 single PI7 C17 H17 single PI7 C18 C20 single PI7 C18 H18 single PI7 C19 C20 double PI7 C19 H19 single PI7 C20 O24 single PI7 C21 C22 single PI7 C21 O23 single PI7 C21 H_21 single PI7 C22 N25 single PI7 C22 H221 single PI7 C22 H222 single PI7 O23 H23 single PI7 O24 H24 single PI7 N25 C26 single PI7 N25 H25 single PI7 C26 C27 single PI7 C26 C36 single PI7 C26 H26 single PI7 C27 C28 single PI7 C27 H271 single PI7 C27 H272 single PI7 C28 C29 single PI7 C28 C31 double PI7 C29 C30 double PI7 C29 H29 single PI7 C30 C33 single PI7 C30 H30 single PI7 C31 C32 single PI7 C31 H31 single PI7 C32 C33 double PI7 C32 H32 single PI7 C33 O34 single PI7 O34 C35 single PI7 C35 C48 single PI7 C35 H351 single PI7 C35 H352 single PI7 C36 O37 double PI7 C36 N38 single PI7 N38 C39 single PI7 N38 H38 single PI7 C39 C40 single PI7 C39 C42 single PI7 C39 H39 single PI7 C40 O41 double PI7 C40 N46 single PI7 C42 C43 single PI7 C42 C44 single PI7 C42 H42 single PI7 C43 C45 single PI7 C43 H431 single PI7 C43 H432 single PI7 C44 H441 single PI7 C44 H442 single PI7 C44 H443 single PI7 C45 H451 single PI7 C45 H452 single PI7 C45 H453 single PI7 N46 C47 single PI7 N46 H46 single PI7 C47 C48 single PI7 C47 H471 single PI7 C47 H472 single PI7 C48 H481 single PI7 C48 H482 single