# 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 PPE PPE '4-[(1,3-DICARBOXY-PROPYLAMINO)-METHY' non-polymer 45 25 M # data_comp_PPE # 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 PPE N1 N . 1.000 PPE C2 C . 0.000 PPE C2A C . 0.000 PPE C3 C . 0.000 PPE O3 O . 0.000 PPE C4 C . 0.000 PPE C4A C . 0.000 PPE C5 C . 0.000 PPE C6 C . 0.000 PPE C5A C . 0.000 PPE OP4 O . 0.000 PPE P P . 0.000 PPE OP1 O . 0.000 PPE OP2 O . 0.000 PPE OP3 O . 0.000 PPE NA N . 0.000 PPE CAA C . 0.000 PPE CBA C . 0.000 PPE CGA C . 0.000 PPE CDA C . 0.000 PPE OE1 O . 0.000 PPE OE2 O . 0.000 PPE CA C . 0.000 PPE OA O . 0.000 PPE OXT O . 0.000 PPE HN1 H . 0.000 PPE H2A1 H . 0.000 PPE H2A2 H . 0.000 PPE H2A3 H . 0.000 PPE HO3 H . 0.000 PPE H4A1 H . 0.000 PPE H4A2 H . 0.000 PPE H6 H . 0.000 PPE H5A1 H . 0.000 PPE H5A2 H . 0.000 PPE HOP2 H . 0.000 PPE HOP3 H . 0.000 PPE HNA H . 0.000 PPE HAA H . 0.000 PPE HBA1 H . 0.000 PPE HBA2 H . 0.000 PPE HGA1 H . 0.000 PPE HGA2 H . 0.000 PPE HOE2 H . 0.000 PPE HXT 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 PPE N1 C2 single PPE N1 C6 double PPE N1 HN1 single PPE C2 C2A single PPE C2 C3 double PPE C2A H2A1 single PPE C2A H2A2 single PPE C2A H2A3 single PPE C3 O3 single PPE C3 C4 single PPE O3 HO3 single PPE C4 C4A single PPE C4 C5 double PPE C4A NA single PPE C4A H4A1 single PPE C4A H4A2 single PPE C5 C6 single PPE C5 C5A single PPE C6 H6 single PPE C5A OP4 single PPE C5A H5A1 single PPE C5A H5A2 single PPE OP4 P single PPE P OP1 double PPE P OP2 single PPE P OP3 single PPE OP2 HOP2 single PPE OP3 HOP3 single PPE NA CAA single PPE NA HNA single PPE CAA CA single PPE CAA CBA single PPE CAA HAA single PPE CBA CGA single PPE CBA HBA1 single PPE CBA HBA2 single PPE CGA CDA single PPE CGA HGA1 single PPE CGA HGA2 single PPE CDA OE1 double PPE CDA OE2 single PPE OE2 HOE2 single PPE CA OA double PPE CA OXT single PPE OXT HXT single