# 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 PPS PPS '3"-PHOSPHATE-ADENOSINE-5"-PHOSPHATE ' non-polymer 46 31 M # data_comp_PPS # 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 PPS S2 S . 0.000 PPS OS1 O . 0.000 PPS OS2 O . 0.000 PPS OS3 O . 0.000 PPS O6P O . 0.000 PPS P2 P . 0.000 PPS O4P O . 0.000 PPS O5P O . 0.000 PPS O5* O . 0.000 PPS C5* C . 0.000 PPS C4* C . 0.000 PPS O4* O . 0.000 PPS C1* C . 0.000 PPS N9 N . 0.000 PPS C4 C . 0.000 PPS N3 N . 0.000 PPS C2 C . 0.000 PPS N1 N . 0.000 PPS C6 C . 0.000 PPS N6 N . 0.000 PPS C5 C . 0.000 PPS N7 N . 0.000 PPS C8 C . 0.000 PPS C2* C . 0.000 PPS O2* O . 0.000 PPS C3* C . 0.000 PPS O3* O . 0.000 PPS P1 P . 0.000 PPS O1P O . 0.000 PPS O2P O . 0.000 PPS O3P O . 0.000 PPS HO1 H . 0.000 PPS PHO5 H . 0.000 PPS H5*1 H . 0.000 PPS H5*2 H . 0.000 PPS H4* H . 0.000 PPS H1* H . 0.000 PPS HN61 H . 0.000 PPS HN62 H . 0.000 PPS H8 H . 0.000 PPS H2* H . 0.000 PPS HO2* H . 0.000 PPS H3* H . 0.000 PPS PHO1 H . 0.000 PPS PHO2 H . 0.000 PPS H2 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 PPS S2 OS1 single PPS S2 OS2 double PPS S2 OS3 double PPS S2 O6P single PPS OS1 HO1 single PPS O6P P2 single PPS P2 O4P double PPS P2 O5P single PPS P2 O5* single PPS O5P PHO5 single PPS O5* C5* single PPS C5* C4* single PPS C5* H5*1 single PPS C5* H5*2 single PPS C4* O4* single PPS C4* C3* single PPS C4* H4* single PPS O4* C1* single PPS C1* N9 single PPS C1* C2* single PPS C1* H1* single PPS N9 C4 single PPS N9 C8 single PPS C4 N3 single PPS C4 C5 double PPS N3 C2 double PPS C2 N1 single PPS C2 H2 single PPS N1 C6 double PPS C6 N6 single PPS C6 C5 single PPS N6 HN61 single PPS N6 HN62 single PPS C5 N7 single PPS N7 C8 double PPS C8 H8 single PPS C2* O2* single PPS C2* C3* single PPS C2* H2* single PPS O2* HO2* single PPS C3* O3* single PPS C3* H3* single PPS O3* P1 single PPS P1 O1P single PPS P1 O2P single PPS P1 O3P double PPS O1P PHO1 single PPS O2P PHO2 single