# 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 TEP TEP 'THEOPHYLLINE ' non-polymer 21 13 M # data_comp_TEP # 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 TEP C1 C . 0.000 TEP N1 N . 0.000 TEP C2 C . 0.000 TEP O2 O . 0.000 TEP N3 N . 0.000 TEP C3 C . 0.000 TEP C4 C . 0.000 TEP C5 C . 0.000 TEP C6 C . 0.000 TEP O6 O . 0.000 TEP N7 N . 0.000 TEP C8 C . 0.000 TEP N9 N . 0.000 TEP H11 H . 0.000 TEP H12 H . 0.000 TEP H13 H . 0.000 TEP H31 H . 0.000 TEP H32 H . 0.000 TEP H33 H . 0.000 TEP HN7 H . 0.000 TEP H8 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 TEP C1 N1 single TEP C1 H11 single TEP C1 H12 single TEP C1 H13 single TEP N1 C2 single TEP N1 C6 single TEP C2 N3 single TEP C2 O2 double TEP N3 C4 single TEP N3 C3 single TEP C3 H31 single TEP C3 H32 single TEP C3 H33 single TEP C4 C5 double TEP C4 N9 single TEP C5 C6 single TEP C5 N7 single TEP C6 O6 double TEP N7 C8 single TEP N7 HN7 single TEP C8 N9 double TEP C8 H8 single