# 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 DI3 DI3 'AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-G' non-polymer 67 33 M # data_comp_DI3 # 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 DI3 B1 B . 0.000 DI3 C C . 0.000 DI3 C2 C . 0.000 DI3 C3 C . 0.000 DI3 C4 C . 0.000 DI3 C5 C . 0.000 DI3 C6 C . 0.000 DI3 C7 C . 0.000 DI3 C8 C . 0.000 DI3 C9 C . 0.000 DI3 C10 C . 0.000 DI3 C11 C . 0.000 DI3 C12 C . 0.000 DI3 C13 C . 0.000 DI3 C14 C . 0.000 DI3 C15 C . 0.000 DI3 C16 C . 0.000 DI3 C17 C . 0.000 DI3 C18 C . 0.000 DI3 C19 C . 0.000 DI3 C20 C . 0.000 DI3 C21 C . 0.000 DI3 C22 C . 0.000 DI3 N N . 0.000 DI3 N1 N . 0.000 DI3 N2 N . 0.000 DI3 N3 N . 0.000 DI3 N4 N . 0.000 DI3 O O . 0.000 DI3 O1 O . 0.000 DI3 O2 O . 0.000 DI3 O3 O . 0.000 DI3 O4 O . 0.000 DI3 H H . 0.000 DI3 H21 H . 0.000 DI3 H22 H . 0.000 DI3 H31 H . 0.000 DI3 H32 H . 0.000 DI3 H41 H . 0.000 DI3 H42 H . 0.000 DI3 H51 H . 0.000 DI3 H52 H . 0.000 DI3 H7 H . 0.000 DI3 H91 H . 0.000 DI3 H92 H . 0.000 DI3 H101 H . 0.000 DI3 H102 H . 0.000 DI3 H111 H . 0.000 DI3 H112 H . 0.000 DI3 H131 H . 0.000 DI3 H132 H . 0.000 DI3 H14 H . 0.000 DI3 H161 H . 0.000 DI3 H162 H . 0.000 DI3 H163 H . 0.000 DI3 H17 H . 0.000 DI3 H18 H . 0.000 DI3 H19 H . 0.000 DI3 H20 H . 0.000 DI3 H_22 H . 0.000 DI3 HN H . 0.000 DI3 HN1 H . 0.000 DI3 HN21 H . 0.000 DI3 HN22 H . 0.000 DI3 HN4 H . 0.000 DI3 HO H . 0.000 DI3 HO1 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 DI3 B1 C single DI3 B1 O single DI3 B1 O1 single DI3 C C2 single DI3 C N single DI3 C H single DI3 C2 C3 single DI3 C2 H21 single DI3 C2 H22 single DI3 C3 C4 single DI3 C3 H31 single DI3 C3 H32 single DI3 C4 C5 single DI3 C4 H41 single DI3 C4 H42 single DI3 C5 C6 single DI3 C5 H51 single DI3 C5 H52 single DI3 C6 N1 double DI3 C6 N2 single DI3 C7 C8 single DI3 C7 C9 single DI3 C7 N3 single DI3 C7 H7 single DI3 C8 N single DI3 C8 O2 double DI3 C9 C10 single DI3 C9 H91 single DI3 C9 H92 single DI3 C10 C11 single DI3 C10 H101 single DI3 C10 H102 single DI3 C11 N3 single DI3 C11 H111 single DI3 C11 H112 single DI3 C12 C14 single DI3 C12 N3 single DI3 C12 O3 double DI3 C13 C14 single DI3 C13 C21 single DI3 C13 H131 single DI3 C13 H132 single DI3 C14 N4 single DI3 C14 H14 single DI3 C15 C16 single DI3 C15 N4 single DI3 C15 O4 double DI3 C16 H161 single DI3 C16 H162 single DI3 C16 H163 single DI3 C17 C18 double DI3 C17 C22 single DI3 C17 H17 single DI3 C18 C19 single DI3 C18 H18 single DI3 C19 C20 double DI3 C19 H19 single DI3 C20 C21 single DI3 C20 H20 single DI3 C21 C22 double DI3 C22 H_22 single DI3 N HN single DI3 N1 HN1 single DI3 N2 HN21 single DI3 N2 HN22 single DI3 N4 HN4 single DI3 O HO single DI3 O1 HO1 single