#
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
AFA      AFA 'N-(1-OXO-7-METHYLOCTADIEN-2,3-4,5-YL' non-polymer        39  19 M
#
data_comp_AFA
#
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
 AFA           N      N    .         0.000
 AFA           CA     C    .         0.000
 AFA           CB     C    .         0.000
 AFA           CG     C    .         0.000
 AFA           OD1    O    .         0.000
 AFA           ND2    N    .         0.000
 AFA           C      C    .         0.000
 AFA           O      O    .         0.000
 AFA           OXT    O    .         0.000
 AFA           C1     C    .         0.000
 AFA           O1     O    .         0.000
 AFA           C2     C    .         0.000
 AFA           C3     C    .         0.000
 AFA           C4     C    .         0.000
 AFA           C5     C    .         0.000
 AFA           C6     C    .         0.000
 AFA           C7     C    .         0.000
 AFA           C8     C    .         0.000
 AFA           C9     C    .         0.000
 AFA           HN     H    .         0.000
 AFA           HA     H    .         0.000
 AFA           HB1    H    .         0.000
 AFA           HB2    H    .         0.000
 AFA           HND1   H    .         0.000
 AFA           HND2   H    .         0.000
 AFA           HXT    H    .         0.000
 AFA           H2     H    .         0.000
 AFA           H3     H    .         0.000
 AFA           H4     H    .         0.000
 AFA           H5     H    .         0.000
 AFA           H61    H    .         0.000
 AFA           H62    H    .         0.000
 AFA           H7     H    .         0.000
 AFA           H81    H    .         0.000
 AFA           H82    H    .         0.000
 AFA           H83    H    .         0.000
 AFA           H91    H    .         0.000
 AFA           H92    H    .         0.000
 AFA           H93    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
 AFA        N      CA        single
 AFA        N      C1        single
 AFA        N      HN        single
 AFA        CA     CB        single
 AFA        CA     C         single
 AFA        CA     HA        single
 AFA        CB     CG        single
 AFA        CB     HB1       single
 AFA        CB     HB2       single
 AFA        CG     OD1       double
 AFA        CG     ND2       single
 AFA        ND2    HND1      single
 AFA        ND2    HND2      single
 AFA        C      O         double
 AFA        C      OXT       single
 AFA        OXT    HXT       single
 AFA        C1     C2        single
 AFA        C1     O1        double
 AFA        C2     C3        double
 AFA        C2     H2        single
 AFA        C3     C4        single
 AFA        C3     H3        single
 AFA        C4     C5        double
 AFA        C4     H4        single
 AFA        C5     C6        single
 AFA        C5     H5        single
 AFA        C6     C7        single
 AFA        C6     H61       single
 AFA        C6     H62       single
 AFA        C7     C8        single
 AFA        C7     C9        single
 AFA        C7     H7        single
 AFA        C8     H81       single
 AFA        C8     H82       single
 AFA        C8     H83       single
 AFA        C9     H91       single
 AFA        C9     H92       single
 AFA        C9     H93       single