#
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
AEN      AEN '5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHY' non-polymer        37  21 M
#
data_comp_AEN
#
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
 AEN           C1     C    .         0.000
 AEN           C2     C    .         0.000
 AEN           C3     C    .         0.000
 AEN           C4     C    .         0.000
 AEN           C5     C    .         0.000
 AEN           C6     C    .         0.000
 AEN           C7     C    .         0.000
 AEN           C8     C    .         0.000
 AEN           C9     C    .         0.000
 AEN           C10    C    .         0.000
 AEN           'C1''  C    .         0.000
 AEN           'C2''  C    .         0.000
 AEN           'O2''  O    .         0.000
 AEN           'N3''  N    .         0.000
 AEN           'C4''  C    .         0.000
 AEN           'C5''  C    .         0.000
 AEN           'N6''  N    .         0.000
 AEN           S      S    .         0.000
 AEN           O1S    O    .         0.000
 AEN           O2S    O    .         0.000
 AEN           O3S    O    .         0.000
 AEN           H2     H    .         0.000
 AEN           H3     H    .         0.000
 AEN           H4     H    .         0.000
 AEN           H6     H    .         0.000
 AEN           H7     H    .         0.000
 AEN           H8     H    .         0.000
 AEN           'H1'1' H    .         0.000
 AEN           'H1'2' H    .         0.000
 AEN           'H1'3' H    .         0.000
 AEN           'HN'3' H    .         0.000
 AEN           'H4'1' H    .         0.000
 AEN           'H4'2' H    .         0.000
 AEN           'H5'1' H    .         0.000
 AEN           'H5'2' H    .         0.000
 AEN           'HN'6' H    .         0.000
 AEN           HOS3   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
 AEN        C1     C2        double
 AEN        C1     C9        single
 AEN        C1     S         single
 AEN        C2     C3        single
 AEN        C2     H2        single
 AEN        C3     C4        double
 AEN        C3     H3        single
 AEN        C4     C10       single
 AEN        C4     H4        single
 AEN        C5     C6        double
 AEN        C5     C10       single
 AEN        C5     'N6''     single
 AEN        C6     C7        single
 AEN        C6     H6        single
 AEN        C7     C8        double
 AEN        C7     H7        single
 AEN        C8     C9        single
 AEN        C8     H8        single
 AEN        C9     C10       double
 AEN        'C1''  'C2''     single
 AEN        'C1''  'H1'1'    single
 AEN        'C1''  'H1'2'    single
 AEN        'C1''  'H1'3'    single
 AEN        'C2''  'N3''     single
 AEN        'C2''  'O2''     double
 AEN        'N3''  'C4''     single
 AEN        'N3''  'HN'3'    single
 AEN        'C4''  'C5''     single
 AEN        'C4''  'H4'1'    single
 AEN        'C4''  'H4'2'    single
 AEN        'C5''  'N6''     single
 AEN        'C5''  'H5'1'    single
 AEN        'C5''  'H5'2'    single
 AEN        'N6''  'HN'6'    single
 AEN        S      O1S       double
 AEN        S      O2S       double
 AEN        S      O3S       single
 AEN        O3S    HOS3      single