# 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 BAA BAA '(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANY' non-polymer 39 18 M # data_comp_BAA # 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 BAA N3 N . 0.000 BAA C1 C . 0.000 BAA O1 O . 0.000 BAA CA1 C . 0.000 BAA CB1 C . 0.000 BAA N1 N . 0.000 BAA C2 C . 0.000 BAA O2 O . 0.000 BAA CA2 C . 0.000 BAA CB2 C . 0.000 BAA N2 N . 0.000 BAA C3 C . 0.000 BAA O3 O . 0.000 BAA O4 O . 0.000 BAA C4 C . 0.000 BAA C41 C . 0.000 BAA C42 C . 0.000 BAA C43 C . 0.000 BAA HN31 H . 0.000 BAA HN32 H . 0.000 BAA HA1 H . 0.000 BAA HB11 H . 0.000 BAA HB12 H . 0.000 BAA HB13 H . 0.000 BAA HN1 H . 0.000 BAA HA2 H . 0.000 BAA HB21 H . 0.000 BAA HB22 H . 0.000 BAA HB23 H . 0.000 BAA HN2 H . 0.000 BAA H411 H . 0.000 BAA H412 H . 0.000 BAA H413 H . 0.000 BAA H421 H . 0.000 BAA H422 H . 0.000 BAA H423 H . 0.000 BAA H431 H . 0.000 BAA H432 H . 0.000 BAA H433 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 BAA N3 C1 single BAA N3 HN31 single BAA N3 HN32 single BAA C1 O1 double BAA C1 CA1 single BAA CA1 CB1 single BAA CA1 N1 single BAA CA1 HA1 single BAA CB1 HB11 single BAA CB1 HB12 single BAA CB1 HB13 single BAA N1 C2 single BAA N1 HN1 single BAA C2 O2 double BAA C2 CA2 single BAA CA2 CB2 single BAA CA2 N2 single BAA CA2 HA2 single BAA CB2 HB21 single BAA CB2 HB22 single BAA CB2 HB23 single BAA N2 C3 single BAA N2 HN2 single BAA C3 O3 double BAA C3 O4 single BAA O4 C4 single BAA C4 C41 single BAA C4 C42 single BAA C4 C43 single BAA C41 H411 single BAA C41 H412 single BAA C41 H413 single BAA C42 H421 single BAA C42 H422 single BAA C42 H423 single BAA C43 H431 single BAA C43 H432 single BAA C43 H433 single