#
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
AAA      AAA '(2-ACETYL-5-METHYLANILINO)(2,6-DIBRO' non-polymer        39  23 M
#
data_comp_AAA
#
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
 AAA           C1     C    .         0.000
 AAA           C1A    C    .         0.000
 AAA           C1B    C    .         0.000
 AAA           O1B    O    .         0.000
 AAA           C2     C    .         0.000
 AAA           C3     C    .         0.000
 AAA           C4     C    .         0.000
 AAA           C4A    C    .         0.000
 AAA           C5     C    .         0.000
 AAA           C6     C    .         0.000
 AAA           N7     N    .         0.000
 AAA           C8     C    .         0.000
 AAA           C8A    C    .         0.000
 AAA           N8B    N    .         0.000
 AAA           O8B    O    .         0.000
 AAA           C9     C    .         0.000
 AAA           C10    C    .         0.000
 AAA           BR1    BR   .         0.000
 AAA           C11    C    .         0.000
 AAA           C12    C    .         0.000
 AAA           C13    C    .         0.000
 AAA           C14    C    .         0.000
 AAA           BR2    BR   .         0.000
 AAA           H1B1   H    .         0.000
 AAA           H1B2   H    .         0.000
 AAA           H1B3   H    .         0.000
 AAA           H2     H    .         0.000
 AAA           H3     H    .         0.000
 AAA           H4A1   H    .         0.000
 AAA           H4A2   H    .         0.000
 AAA           H4A3   H    .         0.000
 AAA           H5     H    .         0.000
 AAA           HN7    H    .         0.000
 AAA           H8     H    .         0.000
 AAA           HN81   H    .         0.000
 AAA           HN82   H    .         0.000
 AAA           H11    H    .         0.000
 AAA           H12    H    .         0.000
 AAA           H13    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
 AAA        C1     C2        double
 AAA        C1     C6        single
 AAA        C1     C1A       single
 AAA        C1A    C1B       single
 AAA        C1A    O1B       double
 AAA        C1B    H1B1      single
 AAA        C1B    H1B2      single
 AAA        C1B    H1B3      single
 AAA        C2     C3        single
 AAA        C2     H2        single
 AAA        C3     C4        double
 AAA        C3     H3        single
 AAA        C4     C5        single
 AAA        C4     C4A       single
 AAA        C4A    H4A1      single
 AAA        C4A    H4A2      single
 AAA        C4A    H4A3      single
 AAA        C5     C6        double
 AAA        C5     H5        single
 AAA        C6     N7        single
 AAA        N7     C8        single
 AAA        N7     HN7       single
 AAA        C8     C9        single
 AAA        C8     C8A       single
 AAA        C8     H8        single
 AAA        C8A    N8B       single
 AAA        C8A    O8B       double
 AAA        N8B    HN81      single
 AAA        N8B    HN82      single
 AAA        C9     C10       double
 AAA        C9     C14       single
 AAA        C10    C11       single
 AAA        C10    BR1       single
 AAA        C11    C12       double
 AAA        C11    H11       single
 AAA        C12    C13       single
 AAA        C12    H12       single
 AAA        C13    C14       double
 AAA        C13    H13       single
 AAA        C14    BR2       single