# 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 AQS AQS 'N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINO' non-polymer 53 28 M # data_comp_AQS # 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 AQS C1 C . 0.000 AQS C2 C . 0.000 AQS C3 C . 0.000 AQS C4 C . 0.000 AQS C5 C . 0.000 AQS C6 C . 0.000 AQS O6 O . 0.000 AQS C7 C . 0.000 AQS C8 C . 0.000 AQS C9 C . 0.000 AQS C16 C . 0.000 AQS C17 C . 0.000 AQS C18 C . 0.000 AQS C19 C . 0.000 AQS O19 O . 0.000 AQS C20 C . 0.000 AQS S1 S . 0.000 AQS O1S O . 0.000 AQS O2S O . 0.000 AQS N1 N . 0.000 AQS C1A C . 0.000 AQS C2A C . 0.000 AQS C3A C . 0.000 AQS N3A N . 1.000 AQS C1B C . 0.000 AQS C2B C . 0.000 AQS C3B C . 0.000 AQS N3B N . 1.000 AQS H1 H . 0.000 AQS H2 H . 0.000 AQS H4 H . 0.000 AQS H8 H . 0.000 AQS H9 H . 0.000 AQS H16 H . 0.000 AQS H17 H . 0.000 AQS HA11 H . 0.000 AQS HA12 H . 0.000 AQS HA21 H . 0.000 AQS HA22 H . 0.000 AQS HA31 H . 0.000 AQS HA32 H . 0.000 AQS HNA1 H . 0.000 AQS HNA2 H . 0.000 AQS HNA3 H . 0.000 AQS HB11 H . 0.000 AQS HB12 H . 0.000 AQS HB21 H . 0.000 AQS HB22 H . 0.000 AQS HB31 H . 0.000 AQS HB32 H . 0.000 AQS HNB1 H . 0.000 AQS HNB2 H . 0.000 AQS HNB3 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 AQS C1 C2 double AQS C1 C20 single AQS C1 H1 single AQS C2 C3 single AQS C2 H2 single AQS C3 C4 double AQS C3 S1 single AQS C4 C5 single AQS C4 H4 single AQS C5 C6 single AQS C5 C20 double AQS C6 C7 single AQS C6 O6 double AQS C7 C8 double AQS C7 C18 single AQS C8 C9 single AQS C8 H8 single AQS C9 C16 double AQS C9 H9 single AQS C16 C17 single AQS C16 H16 single AQS C17 C18 double AQS C17 H17 single AQS C18 C19 single AQS C19 C20 single AQS C19 O19 double AQS S1 N1 single AQS S1 O1S double AQS S1 O2S double AQS N1 C1A single AQS N1 C1B single AQS C1A C2A single AQS C1A HA11 single AQS C1A HA12 single AQS C2A C3A single AQS C2A HA21 single AQS C2A HA22 single AQS C3A N3A single AQS C3A HA31 single AQS C3A HA32 single AQS N3A HNA1 single AQS N3A HNA2 single AQS N3A HNA3 single AQS C1B C2B single AQS C1B HB11 single AQS C1B HB12 single AQS C2B C3B single AQS C2B HB21 single AQS C2B HB22 single AQS C3B N3B single AQS C3B HB31 single AQS C3B HB32 single AQS N3B HNB1 single AQS N3B HNB2 single AQS N3B HNB3 single