# 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 CKI CKI 'N-(2-AMINOETHYL)-5-CHLOROISOQUINOLIN' non-polymer 30 18 M # data_comp_CKI # 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 CKI C1 C . 0.000 CKI N2 N . 0.000 CKI C3 C . 0.000 CKI C4 C . 0.000 CKI C5 C . 0.000 CKI CL5 CL . 0.000 CKI C6 C . 0.000 CKI C7 C . 0.000 CKI C8 C . 0.000 CKI C9 C . 0.000 CKI C10 C . 0.000 CKI S S . 0.000 CKI O1S O . 0.000 CKI O2S O . 0.000 CKI 'N1'' N . 0.000 CKI 'C1'' C . 0.000 CKI 'C2'' C . 0.000 CKI 'N2'' N . 0.000 CKI H1 H . 0.000 CKI H3 H . 0.000 CKI H4 H . 0.000 CKI H6 H . 0.000 CKI H7 H . 0.000 CKI HN1 H . 0.000 CKI 'H1'1' H . 0.000 CKI 'H1'2' H . 0.000 CKI 'H2'1' H . 0.000 CKI 'H2'2' H . 0.000 CKI HN21 H . 0.000 CKI HN22 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 CKI C1 N2 double CKI C1 C9 single CKI C1 H1 single CKI N2 C3 single CKI C3 C4 double CKI C3 H3 single CKI C4 C10 single CKI C4 H4 single CKI C5 C6 double CKI C5 C10 single CKI C5 CL5 single CKI C6 C7 single CKI C6 H6 single CKI C7 C8 double CKI C7 H7 single CKI C8 C9 single CKI C8 S single CKI C9 C10 double CKI S O1S double CKI S O2S double CKI S 'N1'' single CKI 'N1'' 'C1'' single CKI 'N1'' HN1 single CKI 'C1'' 'C2'' single CKI 'C1'' 'H1'1' single CKI 'C1'' 'H1'2' single CKI 'C2'' 'N2'' single CKI 'C2'' 'H2'1' single CKI 'C2'' 'H2'2' single CKI 'N2'' HN21 single CKI 'N2'' HN22 single