# 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 PIN PIN 'PIPERAZINE-N,N"-BIS(2-ETHANESULFONIC' non-polymer 36 18 M # data_comp_PIN # 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 PIN C1 C . 0.000 PIN C2 C . 0.000 PIN N1 N . 0.000 PIN C3 C . 0.000 PIN C4 C . 0.000 PIN 'C1'' C . 0.000 PIN 'C2'' C . 0.000 PIN 'N1'' N . 0.000 PIN 'C3'' C . 0.000 PIN 'C4'' C . 0.000 PIN S1 S . 0.000 PIN 'S1'' S . 0.000 PIN O1 O . 0.000 PIN O2 O . 0.000 PIN O3 O . 0.000 PIN 'O1'' O . 0.000 PIN 'O2'' O . 0.000 PIN 'O3'' O . 0.000 PIN H11 H . 0.000 PIN H12 H . 0.000 PIN H21 H . 0.000 PIN H22 H . 0.000 PIN H31 H . 0.000 PIN H32 H . 0.000 PIN H41 H . 0.000 PIN H42 H . 0.000 PIN 'H1'1' H . 0.000 PIN 'H1'2' H . 0.000 PIN 'H2'1' H . 0.000 PIN 'H2'2' H . 0.000 PIN 'H3'1' H . 0.000 PIN 'H3'2' H . 0.000 PIN 'H4'1' H . 0.000 PIN 'H4'2' H . 0.000 PIN HO3 H . 0.000 PIN 'HO3'' 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 PIN C1 C2 single PIN C1 S1 single PIN C1 H11 single PIN C1 H12 single PIN C2 N1 single PIN C2 H21 single PIN C2 H22 single PIN N1 C3 single PIN N1 C4 single PIN C3 'C4'' single PIN C3 H31 single PIN C3 H32 single PIN C4 'C3'' single PIN C4 H41 single PIN C4 H42 single PIN 'C1'' 'C2'' single PIN 'C1'' 'S1'' single PIN 'C1'' 'H1'1' single PIN 'C1'' 'H1'2' single PIN 'C2'' 'N1'' single PIN 'C2'' 'H2'1' single PIN 'C2'' 'H2'2' single PIN 'N1'' 'C3'' single PIN 'N1'' 'C4'' single PIN 'C3'' 'H3'1' single PIN 'C3'' 'H3'2' single PIN 'C4'' 'H4'1' single PIN 'C4'' 'H4'2' single PIN S1 O1 double PIN S1 O2 double PIN S1 O3 single PIN 'S1'' 'O1'' double PIN 'S1'' 'O2'' double PIN 'S1'' 'O3'' single PIN O3 HO3 single PIN 'O3'' 'HO3'' single