#
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
AL1      AL1 '3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-' non-polymer        37  23 M
#
data_comp_AL1
#
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
 AL1           C3     C    .         0.000
 AL1           C9     C    .         0.000
 AL1           C10    C    .         0.000
 AL1           C19    C    .         0.000
 AL1           C20    C    .         0.000
 AL1           C21    C    .         0.000
 AL1           C22    C    .         0.000
 AL1           C24    C    .         0.000
 AL1           N21    N    .         0.000
 AL1           S1     S    .         0.000
 AL1           O1A    O    .         0.000
 AL1           O2A    O    .         0.000
 AL1           S2     S    .         0.000
 AL1           C6     C    .         0.000
 AL1           C5     C    .         0.000
 AL1           C4     C    .         0.000
 AL1           N8     N    .         0.000
 AL1           S7     S    .         0.000
 AL1           O3B    O    .         0.000
 AL1           O4B    O    .         0.000
 AL1           C17    C    .         0.000
 AL1           C18    C    .         0.000
 AL1           O23    O    .         0.000
 AL1           H91    H    .         0.000
 AL1           H92    H    .         0.000
 AL1           H101   H    .         0.000
 AL1           H102   H    .         0.000
 AL1           H241   H    .         0.000
 AL1           H242   H    .         0.000
 AL1           H243   H    .         0.000
 AL1           HNL1   H    .         0.000
 AL1           HNL2   H    .         0.000
 AL1           H4     H    .         0.000
 AL1           H19    H    .         0.000
 AL1           H20    H    .         0.000
 AL1           H22    H    .         0.000
 AL1           H18    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
 AL1        C3     S1        single
 AL1        C3     S2        single
 AL1        C3     C4        double
 AL1        C9     C10       single
 AL1        C9     N8        single
 AL1        C9     H91       single
 AL1        C9     H92       single
 AL1        C10    C5        single
 AL1        C10    H101      single
 AL1        C10    H102      single
 AL1        C19    C20       double
 AL1        C19    C18       single
 AL1        C19    H19       single
 AL1        C20    C21       single
 AL1        C20    H20       single
 AL1        C21    C22       double
 AL1        C21    O23       single
 AL1        C22    C17       single
 AL1        C22    H22       single
 AL1        C24    O23       single
 AL1        C24    H241      single
 AL1        C24    H242      single
 AL1        C24    H243      single
 AL1        N21    S1        single
 AL1        N21    HNL1      single
 AL1        N21    HNL2      single
 AL1        S1     O1A       double
 AL1        S1     O2A       double
 AL1        S2     C6        single
 AL1        C6     C5        double
 AL1        C6     S7        single
 AL1        C5     C4        single
 AL1        C4     H4        single
 AL1        N8     S7        single
 AL1        N8     C17       single
 AL1        S7     O3B       double
 AL1        S7     O4B       double
 AL1        C17    C18       double
 AL1        C18    H18       single