# 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 PKF PKF 'CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-' non-polymer 104 52 M # data_comp_PKF # 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 PKF C1 C . 0.000 PKF O1 O . 0.000 PKF O2 O . 0.000 PKF C2 C . 0.000 PKF C3 C . 0.000 PKF C4 C . 0.000 PKF C5 C . 0.000 PKF C6 C . 0.000 PKF C7 C . 0.000 PKF C8 C . 0.000 PKF N1 N . 0.000 PKF C9 C . 0.000 PKF C10 C . 0.000 PKF C11 C . 0.000 PKF C12 C . 0.000 PKF C13 C . 0.000 PKF O3 O . 0.000 PKF N2 N . 0.000 PKF C14 C . 0.000 PKF C15 C . 0.000 PKF C16 C . 0.000 PKF C17 C . 0.000 PKF C18 C . 0.000 PKF O4 O . 0.000 PKF C19 C . 0.000 PKF N3 N . 1.000 PKF N20 N . 0.000 PKF O5 O . 0.000 PKF O6 O . 0.000 PKF C21 C . 0.000 PKF C22 C . 0.000 PKF C23 C . 0.000 PKF C24 C . 0.000 PKF N4 N . 0.000 PKF C25 C . 0.000 PKF C26 C . 0.000 PKF C27 C . 0.000 PKF C28 C . 0.000 PKF C29 C . 0.000 PKF O7 O . 0.000 PKF C30 C . 0.000 PKF C31 C . 0.000 PKF P1 P . 0.000 PKF C32 C . 0.000 PKF O8 O . 0.000 PKF N5 N . 0.000 PKF C33 C . 0.000 PKF C34 C . 0.000 PKF C35 C . 0.000 PKF C36 C . 0.000 PKF C37 C . 0.000 PKF O9 O . 0.000 PKF H22 H . 0.000 PKF H21 H . 0.000 PKF H4 H . 0.000 PKF H5 H . 0.000 PKF H5O H . 0.000 PKF H6 H . 0.000 PKF H7 H . 0.000 PKF H8 H . 0.000 PKF H92 H . 0.000 PKF H91 H . 0.000 PKF H10 H . 0.000 PKF H112 H . 0.000 PKF H111 H . 0.000 PKF H122 H . 0.000 PKF H121 H . 0.000 PKF H2 H . 0.000 PKF H142 H . 0.000 PKF H141 H . 0.000 PKF H15 H . 0.000 PKF H162 H . 0.000 PKF H161 H . 0.000 PKF H172 H . 0.000 PKF H171 H . 0.000 PKF H192 H . 0.000 PKF H191 H . 0.000 PKF H33 H . 0.000 PKF H32 H . 0.000 PKF H31 H . 0.000 PKF H20 H . 0.000 PKF H_22 H . 0.000 PKF H23 H . 0.000 PKF H24 H . 0.000 PKF H4N1 H . 0.000 PKF H25 H . 0.000 PKF H262 H . 0.000 PKF H261 H . 0.000 PKF H28 H . 0.000 PKF H293 H . 0.000 PKF H292 H . 0.000 PKF H291 H . 0.000 PKF H30 H . 0.000 PKF H_31 H . 0.000 PKF H323 H . 0.000 PKF H322 H . 0.000 PKF H321 H . 0.000 PKF H332 H . 0.000 PKF H331 H . 0.000 PKF H34 H . 0.000 PKF H352 H . 0.000 PKF H351 H . 0.000 PKF H362 H . 0.000 PKF H361 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 PKF C1 O1 double PKF C1 O2 single PKF C1 N1 single PKF O2 C2 single PKF C2 C3 single PKF C2 H22 single PKF C2 H21 single PKF C3 C4 AROM PKF C3 C5 AROM PKF C4 C6 AROM PKF C4 H4 single PKF C5 C7 AROM PKF C5 H5 single PKF C6 C8 AROM PKF C6 H6 single PKF C7 C8 AROM PKF C7 H7 single PKF C8 H8 single PKF N1 C9 single PKF N1 C10 single PKF C9 C12 single PKF C9 H92 single PKF C9 H91 single PKF C10 C11 single PKF C10 C13 single PKF C10 H10 single PKF C11 C12 single PKF C11 H112 single PKF C11 H111 single PKF C12 H122 single PKF C12 H121 single PKF C13 O3 double PKF C13 N2 single PKF N2 C15 single PKF N2 H2 single PKF C14 C17 single PKF C14 C19 single PKF C14 H142 single PKF C14 H141 single PKF C15 C16 single PKF C15 C18 single PKF C15 H15 single PKF C16 C17 single PKF C16 H162 single PKF C16 H161 single PKF C17 H172 single PKF C17 H171 single PKF C18 O4 double PKF C18 N4 single PKF C19 N3 single PKF C19 H192 single PKF C19 H191 single PKF N3 H33 single PKF N3 H32 single PKF N3 H31 single PKF N20 C28 single PKF N20 P1 single PKF N20 H20 single PKF O5 P1 single PKF O5 H5O single PKF O6 P1 double PKF C21 C28 single PKF C21 O7 double PKF C21 N5 single PKF C22 C23 AROM PKF C22 C27 AROM PKF C22 H_22 single PKF C23 C24 AROM PKF C23 H23 single PKF C24 C31 AROM PKF C24 H24 single PKF N4 C25 single PKF N4 H4N1 single PKF C25 C26 single PKF C25 P1 single PKF C25 H25 single PKF C26 C27 single PKF C26 H262 single PKF C26 H261 single PKF C27 C30 AROM PKF C28 C29 single PKF C28 H28 single PKF C29 H293 single PKF C29 H292 single PKF C29 H291 single PKF C30 C31 AROM PKF C30 H30 single PKF C31 H_31 single PKF C32 O8 single PKF C32 H323 single PKF C32 H322 single PKF C32 H321 single PKF O8 C37 single PKF N5 C33 single PKF N5 C34 single PKF C33 C36 single PKF C33 H332 single PKF C33 H331 single PKF C34 C35 single PKF C34 C37 single PKF C34 H34 single PKF C35 C36 single PKF C35 H352 single PKF C35 H351 single PKF C36 H362 single PKF C36 H361 single PKF C37 O9 double