# 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 3IN 3IN 'N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R' non-polymer 106 51 M # data_comp_3IN # 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 3IN C1 C . 0.000 3IN C2 C . 0.000 3IN C3 C . 0.000 3IN O4 O . 0.000 3IN O5 O . 0.000 3IN N6 N . 0.000 3IN C7 C . 0.000 3IN C8 C . 0.000 3IN C9 C . 0.000 3IN C10 C . 0.000 3IN C11 C . 0.000 3IN C12 C . 0.000 3IN C13 C . 0.000 3IN C14 C . 0.000 3IN C15 C . 0.000 3IN C16 C . 0.000 3IN C19 C . 0.000 3IN C20 C . 0.000 3IN C21 C . 0.000 3IN C22 C . 0.000 3IN C24 C . 0.000 3IN C27 C . 0.000 3IN C30 C . 0.000 3IN C31 C . 0.000 3IN C32 C . 0.000 3IN C33 C . 0.000 3IN C34 C . 0.000 3IN C35 C . 0.000 3IN N1 N . 0.000 3IN O1 O . 0.000 3IN N2 N . 0.000 3IN C4 C . 0.000 3IN C5 C . 0.000 3IN C6 C . 0.000 3IN N3 N . 0.000 3IN O2 O . 0.000 3IN C17 C . 0.000 3IN C18 C . 0.000 3IN O3 O . 0.000 3IN N4 N . 0.000 3IN C23 C . 0.000 3IN C25 C . 0.000 3IN C29 C . 0.000 3IN N7 N . 0.000 3IN C36 C . 0.000 3IN CL1 CL . 0.000 3IN C26 C . 0.000 3IN N8 N . 0.000 3IN C37 C . 0.000 3IN N5 N . 0.000 3IN C28 C . 0.000 3IN H11 H . 0.000 3IN H12 H . 0.000 3IN H2 H . 0.000 3IN HO4 H . 0.000 3IN H71 H . 0.000 3IN H72 H . 0.000 3IN H73 H . 0.000 3IN H81 H . 0.000 3IN H82 H . 0.000 3IN H91 H . 0.000 3IN H92 H . 0.000 3IN H101 H . 0.000 3IN H102 H . 0.000 3IN H_11 H . 0.000 3IN H121 H . 0.000 3IN H122 H . 0.000 3IN H13 H . 0.000 3IN H141 H . 0.000 3IN H142 H . 0.000 3IN H16 H . 0.000 3IN H19 H . 0.000 3IN H20 H . 0.000 3IN H22 H . 0.000 3IN H241 H . 0.000 3IN H242 H . 0.000 3IN H271 H . 0.000 3IN H272 H . 0.000 3IN H30 H . 0.000 3IN H351 H . 0.000 3IN H352 H . 0.000 3IN HN2 H . 0.000 3IN H51 H . 0.000 3IN H52 H . 0.000 3IN H53 H . 0.000 3IN H61 H . 0.000 3IN H62 H . 0.000 3IN H63 H . 0.000 3IN HO2 H . 0.000 3IN H17 H . 0.000 3IN H18 H . 0.000 3IN HN4 H . 0.000 3IN H23 H . 0.000 3IN H251 H . 0.000 3IN H252 H . 0.000 3IN H291 H . 0.000 3IN H292 H . 0.000 3IN H293 H . 0.000 3IN H36 H . 0.000 3IN H261 H . 0.000 3IN H262 H . 0.000 3IN H371 H . 0.000 3IN H372 H . 0.000 3IN H281 H . 0.000 3IN H282 H . 0.000 3IN H283 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 3IN C1 C2 single 3IN C1 N1 single 3IN C1 H11 single 3IN C1 H12 single 3IN C2 C3 single 3IN C2 N3 single 3IN C2 H2 single 3IN C3 O1 double 3IN C3 N2 single 3IN O4 C23 single 3IN O4 HO4 single 3IN O5 C31 double 3IN N6 C32 double 3IN N6 C33 single 3IN C7 C4 single 3IN C7 H71 single 3IN C7 H72 single 3IN C7 H73 single 3IN C8 C9 single 3IN C8 N3 single 3IN C8 H81 single 3IN C8 H82 single 3IN C9 N1 single 3IN C9 H91 single 3IN C9 H92 single 3IN C10 C11 single 3IN C10 N3 single 3IN C10 H101 single 3IN C10 H102 single 3IN C11 C12 single 3IN C11 O2 single 3IN C11 H_11 single 3IN C12 C13 single 3IN C12 H121 single 3IN C12 H122 single 3IN C13 C14 single 3IN C13 C21 single 3IN C13 H13 single 3IN C14 C15 single 3IN C14 H141 single 3IN C14 H142 single 3IN C15 C16 double 3IN C15 C20 single 3IN C16 C17 single 3IN C16 H16 single 3IN C19 C20 double 3IN C19 C18 single 3IN C19 H19 single 3IN C20 H20 single 3IN C21 O3 double 3IN C21 N4 single 3IN C22 C30 single 3IN C22 N4 single 3IN C22 C23 single 3IN C22 H22 single 3IN C24 C23 single 3IN C24 C25 single 3IN C24 H241 single 3IN C24 H242 single 3IN C27 C26 single 3IN C27 N8 single 3IN C27 H271 single 3IN C27 H272 single 3IN C30 C25 single 3IN C30 C29 single 3IN C30 H30 single 3IN C31 C32 single 3IN C31 N1 single 3IN C32 C36 single 3IN C33 C34 double 3IN C33 CL1 single 3IN C34 N7 single 3IN C34 N5 single 3IN C35 N8 single 3IN C35 C37 single 3IN C35 H351 single 3IN C35 H352 single 3IN N2 C4 single 3IN N2 HN2 single 3IN C4 C5 single 3IN C4 C6 single 3IN C5 H51 single 3IN C5 H52 single 3IN C5 H53 single 3IN C6 H61 single 3IN C6 H62 single 3IN C6 H63 single 3IN O2 HO2 single 3IN C17 C18 double 3IN C17 H17 single 3IN C18 H18 single 3IN N4 HN4 single 3IN C23 H23 single 3IN C25 H251 single 3IN C25 H252 single 3IN C29 H291 single 3IN C29 H292 single 3IN C29 H293 single 3IN N7 C36 double 3IN C36 H36 single 3IN C26 N5 single 3IN C26 H261 single 3IN C26 H262 single 3IN N8 C28 single 3IN C37 N5 single 3IN C37 H371 single 3IN C37 H372 single 3IN C28 H281 single 3IN C28 H282 single 3IN C28 H283 single