# 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 1IN 1IN '1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-C' non-polymer 96 45 M # data_comp_1IN # 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 1IN C1 C . 0.000 1IN C2 C . 0.000 1IN C3 C . 0.000 1IN O4 O . 0.000 1IN O5 O . 0.000 1IN C7 C . 0.000 1IN C8 C . 0.000 1IN C9 C . 0.000 1IN C10 C . 0.000 1IN C11 C . 0.000 1IN C12 C . 0.000 1IN C13 C . 0.000 1IN C14 C . 0.000 1IN C15 C . 0.000 1IN C16 C . 0.000 1IN C19 C . 0.000 1IN C20 C . 0.000 1IN C21 C . 0.000 1IN C22 C . 0.000 1IN C24 C . 0.000 1IN C27 C . 0.000 1IN C30 C . 0.000 1IN C31 C . 0.000 1IN C32 C . 0.000 1IN C33 C . 0.000 1IN C34 C . 0.000 1IN C35 C . 0.000 1IN N1 N . 0.000 1IN O1 O . 0.000 1IN N2 N . 0.000 1IN C4 C . 0.000 1IN C5 C . 0.000 1IN C6 C . 0.000 1IN N3 N . 0.000 1IN O2 O . 0.000 1IN C17 C . 0.000 1IN C18 C . 0.000 1IN O3 O . 0.000 1IN N4 N . 0.000 1IN C23 C . 0.000 1IN C25 C . 0.000 1IN C29 C . 0.000 1IN C26 C . 0.000 1IN C28 C . 0.000 1IN N5 N . 0.000 1IN H11 H . 0.000 1IN H12 H . 0.000 1IN H2 H . 0.000 1IN HO4 H . 0.000 1IN H71 H . 0.000 1IN H72 H . 0.000 1IN H73 H . 0.000 1IN H81 H . 0.000 1IN H82 H . 0.000 1IN H91 H . 0.000 1IN H92 H . 0.000 1IN H101 H . 0.000 1IN H102 H . 0.000 1IN H_11 H . 0.000 1IN H121 H . 0.000 1IN H122 H . 0.000 1IN H13 H . 0.000 1IN H141 H . 0.000 1IN H142 H . 0.000 1IN H16 H . 0.000 1IN H19 H . 0.000 1IN H20 H . 0.000 1IN H22 H . 0.000 1IN H241 H . 0.000 1IN H242 H . 0.000 1IN H271 H . 0.000 1IN H272 H . 0.000 1IN H30 H . 0.000 1IN H32 H . 0.000 1IN H33 H . 0.000 1IN H34 H . 0.000 1IN H35 H . 0.000 1IN HN2 H . 0.000 1IN H51 H . 0.000 1IN H52 H . 0.000 1IN H53 H . 0.000 1IN H61 H . 0.000 1IN H62 H . 0.000 1IN H63 H . 0.000 1IN HO2 H . 0.000 1IN H17 H . 0.000 1IN H18 H . 0.000 1IN HN4 H . 0.000 1IN H23 H . 0.000 1IN H251 H . 0.000 1IN H252 H . 0.000 1IN H291 H . 0.000 1IN H292 H . 0.000 1IN H293 H . 0.000 1IN H261 H . 0.000 1IN H262 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 1IN C1 C2 single 1IN C1 N1 single 1IN C1 H11 single 1IN C1 H12 single 1IN C2 C3 single 1IN C2 N3 single 1IN C2 H2 single 1IN C3 O1 double 1IN C3 N2 single 1IN O4 C23 single 1IN O4 HO4 single 1IN O5 C31 double 1IN C7 C4 single 1IN C7 H71 single 1IN C7 H72 single 1IN C7 H73 single 1IN C8 C9 single 1IN C8 N3 single 1IN C8 H81 single 1IN C8 H82 single 1IN C9 N1 single 1IN C9 H91 single 1IN C9 H92 single 1IN C10 C11 single 1IN C10 N3 single 1IN C10 H101 single 1IN C10 H102 single 1IN C11 C12 single 1IN C11 O2 single 1IN C11 H_11 single 1IN C12 C13 single 1IN C12 H121 single 1IN C12 H122 single 1IN C13 C14 single 1IN C13 C21 single 1IN C13 H13 single 1IN C14 C15 single 1IN C14 H141 single 1IN C14 H142 single 1IN C15 C16 double 1IN C15 C20 single 1IN C16 C17 single 1IN C16 H16 single 1IN C19 C20 double 1IN C19 C18 single 1IN C19 H19 single 1IN C20 H20 single 1IN C21 O3 double 1IN C21 N4 single 1IN C22 C30 single 1IN C22 N4 single 1IN C22 C23 single 1IN C22 H22 single 1IN C24 C23 single 1IN C24 C25 single 1IN C24 H241 single 1IN C24 H242 single 1IN C27 C26 single 1IN C27 C28 single 1IN C27 H271 single 1IN C27 H272 single 1IN C30 C25 single 1IN C30 C29 single 1IN C30 H30 single 1IN C31 N1 single 1IN C31 C26 single 1IN C32 C33 double 1IN C32 C28 single 1IN C32 H32 single 1IN C33 C34 single 1IN C33 H33 single 1IN C34 N5 double 1IN C34 H34 single 1IN C35 C28 double 1IN C35 N5 single 1IN C35 H35 single 1IN N2 C4 single 1IN N2 HN2 single 1IN C4 C5 single 1IN C4 C6 single 1IN C5 H51 single 1IN C5 H52 single 1IN C5 H53 single 1IN C6 H61 single 1IN C6 H62 single 1IN C6 H63 single 1IN O2 HO2 single 1IN C17 C18 double 1IN C17 H17 single 1IN C18 H18 single 1IN N4 HN4 single 1IN C23 H23 single 1IN C25 H251 single 1IN C25 H252 single 1IN C29 H291 single 1IN C29 H292 single 1IN C29 H293 single 1IN C26 H261 single 1IN C26 H262 single