# 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 HUP HUP 'HUPERAINE A ' non-polymer 38 18 M # data_comp_HUP # 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 HUP C1 C . 0.000 HUP O1 O . 0.000 HUP N1 N . 0.000 HUP C2 C . 0.000 HUP C3 C . 0.000 HUP C4 C . 0.000 HUP C5 C . 0.000 HUP C6 C . 0.000 HUP C7 C . 0.000 HUP C8 C . 0.000 HUP C9 C . 0.000 HUP C10 C . 0.000 HUP C11 C . 0.000 HUP C12 C . 0.000 HUP N2 N . 0.000 HUP C13 C . 0.000 HUP C14 C . 0.000 HUP C15 C . 0.000 HUP HN1 H . 0.000 HUP H2 H . 0.000 HUP H3 H . 0.000 HUP H61 H . 0.000 HUP H62 H . 0.000 HUP H7 H . 0.000 HUP H81 H . 0.000 HUP H82 H . 0.000 HUP H91 H . 0.000 HUP H92 H . 0.000 HUP H93 H . 0.000 HUP H10 H . 0.000 HUP HN21 H . 0.000 HUP HN22 H . 0.000 HUP H131 H . 0.000 HUP H132 H . 0.000 HUP H14 H . 0.000 HUP H151 H . 0.000 HUP H152 H . 0.000 HUP H153 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 HUP C1 N1 single HUP C1 C2 single HUP C1 O1 double HUP N1 C5 single HUP N1 HN1 single HUP C2 C3 double HUP C2 H2 single HUP C3 C4 single HUP C3 H3 single HUP C4 C5 double HUP C4 C12 single HUP C5 C6 single HUP C6 C7 single HUP C6 H61 single HUP C6 H62 single HUP C7 C8 single HUP C7 C11 single HUP C7 H7 single HUP C8 C14 single HUP C8 H81 single HUP C8 H82 single HUP C9 C10 single HUP C9 H91 single HUP C9 H92 single HUP C9 H93 single HUP C10 C11 double HUP C10 H10 single HUP C11 C12 single HUP C12 C13 single HUP C12 N2 single HUP N2 HN21 single HUP N2 HN22 single HUP C13 C14 single HUP C13 H131 single HUP C13 H132 single HUP C14 C15 single HUP C14 H14 single HUP C15 H151 single HUP C15 H152 single HUP C15 H153 single