# 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 NCA NCA 'NICOTINAMIDE ' non-polymer 15 9 M # data_comp_NCA # 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 NCA N1 N . 0.000 NCA C2 C . 0.000 NCA C3 C . 0.000 NCA C4 C . 0.000 NCA C5 C . 0.000 NCA C6 C . 0.000 NCA C7 C . 0.000 NCA O7 O . 0.000 NCA N7 N . 0.000 NCA H2 H . 0.000 NCA H4 H . 0.000 NCA H5 H . 0.000 NCA H6 H . 0.000 NCA HN71 H . 0.000 NCA HN72 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 NCA N1 C2 double NCA N1 C6 single NCA C2 C3 single NCA C2 H2 single NCA C3 C4 double NCA C3 C7 single NCA C4 C5 single NCA C4 H4 single NCA C5 C6 double NCA C5 H5 single NCA C6 H6 single NCA C7 O7 double NCA C7 N7 single NCA N7 HN71 single NCA N7 HN72 single