# 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 SU2 SU2 '3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYL' non-polymer 46 25 M # data_comp_SU2 # 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 SU2 N1 N . 0.000 SU2 C2 C . 0.000 SU2 O2 O . 0.000 SU2 C3 C . 0.000 SU2 C4 C . 0.000 SU2 C5 C . 0.000 SU2 C6 C . 0.000 SU2 C7 C . 0.000 SU2 C8 C . 0.000 SU2 C9 C . 0.000 SU2 C10 C . 0.000 SU2 'C1'' C . 0.000 SU2 'C2'' C . 0.000 SU2 'C3'' C . 0.000 SU2 'C4'' C . 0.000 SU2 'C5'' C . 0.000 SU2 'C6'' C . 0.000 SU2 N1* N . 0.000 SU2 C11 C . 0.000 SU2 O3 O . 0.000 SU2 C2* C . 0.000 SU2 C3* C . 0.000 SU2 N4* N . 0.000 SU2 C5* C . 0.000 SU2 C6* C . 0.000 SU2 HN1 H . 0.000 SU2 H3 H . 0.000 SU2 H4 H . 0.000 SU2 H5 H . 0.000 SU2 H6 H . 0.000 SU2 H7 H . 0.000 SU2 H101 H . 0.000 SU2 H102 H . 0.000 SU2 'H2'' H . 0.000 SU2 'H3'' H . 0.000 SU2 'H5'' H . 0.000 SU2 'H6'' H . 0.000 SU2 H11 H . 0.000 SU2 H2*1 H . 0.000 SU2 H2*2 H . 0.000 SU2 H3*1 H . 0.000 SU2 H3*2 H . 0.000 SU2 H5*1 H . 0.000 SU2 H5*2 H . 0.000 SU2 H6*1 H . 0.000 SU2 H6*2 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 SU2 N1 C2 single SU2 N1 C8 single SU2 N1 HN1 single SU2 C2 C3 single SU2 C2 O2 double SU2 C3 C9 single SU2 C3 C10 single SU2 C3 H3 single SU2 C4 C5 double SU2 C4 C9 single SU2 C4 H4 single SU2 C5 C6 single SU2 C5 H5 single SU2 C6 C7 double SU2 C6 H6 single SU2 C7 C8 single SU2 C7 H7 single SU2 C8 C9 double SU2 C10 'C1'' single SU2 C10 H101 single SU2 C10 H102 single SU2 'C1'' 'C2'' double SU2 'C1'' 'C6'' single SU2 'C2'' 'C3'' single SU2 'C2'' 'H2'' single SU2 'C3'' 'C4'' double SU2 'C3'' 'H3'' single SU2 'C4'' 'C5'' single SU2 'C4'' N4* single SU2 'C5'' 'C6'' double SU2 'C5'' 'H5'' single SU2 'C6'' 'H6'' single SU2 N1* C2* single SU2 N1* C6* single SU2 N1* C11 single SU2 C11 O3 double SU2 C11 H11 single SU2 C2* C3* single SU2 C2* H2*1 single SU2 C2* H2*2 single SU2 C3* N4* single SU2 C3* H3*1 single SU2 C3* H3*2 single SU2 N4* C5* single SU2 C5* C6* single SU2 C5* H5*1 single SU2 C5* H5*2 single SU2 C6* H6*1 single SU2 C6* H6*2 single