# 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 NCR NCR '2-NITRO-P-CRESOL ' non-polymer 18 11 M # data_comp_NCR # 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 NCR C1 C . 0.000 NCR C2 C . 0.000 NCR C3 C . 0.000 NCR C4 C . 0.000 NCR C5 C . 0.000 NCR C6 C . 0.000 NCR C7 C . 0.000 NCR N3 N . 0.000 NCR O1N O . 0.000 NCR O2N O . 0.000 NCR O4 O . 0.000 NCR H2 H . 0.000 NCR H5 H . 0.000 NCR H6 H . 0.000 NCR H71 H . 0.000 NCR H72 H . 0.000 NCR H73 H . 0.000 NCR HO4 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 NCR C1 C2 double NCR C1 C6 single NCR C1 C7 single NCR C2 C3 single NCR C2 H2 single NCR C3 C4 double NCR C3 N3 single NCR C4 C5 single NCR C4 O4 single NCR C5 C6 double NCR C5 H5 single NCR C6 H6 single NCR C7 H71 single NCR C7 H72 single NCR C7 H73 single NCR N3 O1N double NCR N3 O2N double NCR O4 HO4 single