#
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
AP       AP  'N-1-AMINOPYRENE                     ' non-polymer        28  17 M
#
data_comp_AP
#
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
 AP            N1     N    .         0.000
 AP            C1     C    .         0.000
 AP            C2     C    .         0.000
 AP            C3     C    .         0.000
 AP            C3A    C    .         0.000
 AP            C4     C    .         0.000
 AP            C5     C    .         0.000
 AP            C5A    C    .         0.000
 AP            C6     C    .         0.000
 AP            C7     C    .         0.000
 AP            C8     C    .         0.000
 AP            C8A    C    .         0.000
 AP            C9     C    .         0.000
 AP            C10    C    .         0.000
 AP            C1A    C    .         0.000
 AP            C11    C    .         0.000
 AP            C12    C    .         0.000
 AP            HN1    H    .         0.000
 AP            HN2    H    .         0.000
 AP            H2     H    .         0.000
 AP            H3     H    .         0.000
 AP            H4     H    .         0.000
 AP            H5     H    .         0.000
 AP            H6     H    .         0.000
 AP            H7     H    .         0.000
 AP            H8     H    .         0.000
 AP            H9     H    .         0.000
 AP            H10    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
 AP         N1     C1        single
 AP         N1     HN1       single
 AP         N1     HN2       single
 AP         C1     C2        double
 AP         C1     C1A       single
 AP         C2     C3        single
 AP         C2     H2        single
 AP         C3     C3A       double
 AP         C3     H3        single
 AP         C3A    C4        single
 AP         C3A    C11       single
 AP         C4     C5        double
 AP         C4     H4        single
 AP         C5     C5A       single
 AP         C5     H5        single
 AP         C5A    C6        double
 AP         C5A    C12       single
 AP         C6     C7        single
 AP         C6     H6        single
 AP         C7     C8        double
 AP         C7     H7        single
 AP         C8     C8A       single
 AP         C8     H8        single
 AP         C8A    C9        double
 AP         C8A    C12       single
 AP         C9     C10       single
 AP         C9     H9        single
 AP         C10    C1A       double
 AP         C10    H10       single
 AP         C1A    C11       single
 AP         C11    C12       double