#
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
AHS      AHS '(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTY' non-polymer        50  20 M
#
data_comp_AHS
#
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
 AHS           N      N    .         0.000
 AHS           CA     C    .         0.000
 AHS           CB     C    .         0.000
 AHS           CG     C    .         0.000
 AHS           CD1    C    .         0.000
 AHS           CD2    C    .         0.000
 AHS           CE1    C    .         0.000
 AHS           CE2    C    .         0.000
 AHS           CZ     C    .         0.000
 AHS           CH     C    .         0.000
 AHS           OH     O    .         0.000
 AHS           CM     C    .         0.000
 AHS           N1     N    .         0.000
 AHS           CB2    C    .         0.000
 AHS           CG2    C    .         0.000
 AHS           CD3    C    .         0.000
 AHS           CD4    C    .         0.000
 AHS           C      C    .         0.000
 AHS           O      O    .         0.000
 AHS           OXT    O    .         0.000
 AHS           HN1    H    .         0.000
 AHS           HN2    H    .         0.000
 AHS           HA     H    .         0.000
 AHS           HB1    H    .         0.000
 AHS           HB2    H    .         0.000
 AHS           HG     H    .         0.000
 AHS           HD11   H    .         0.000
 AHS           HD12   H    .         0.000
 AHS           HD21   H    .         0.000
 AHS           HD22   H    .         0.000
 AHS           HE11   H    .         0.000
 AHS           HE12   H    .         0.000
 AHS           HE21   H    .         0.000
 AHS           HE22   H    .         0.000
 AHS           HZ1    H    .         0.000
 AHS           HZ2    H    .         0.000
 AHS           HH     H    .         0.000
 AHS           HO     H    .         0.000
 AHS           HM1    H    .         0.000
 AHS           HM2    H    .         0.000
 AHS           HB21   H    .         0.000
 AHS           HB22   H    .         0.000
 AHS           HG2    H    .         0.000
 AHS           HD31   H    .         0.000
 AHS           HD32   H    .         0.000
 AHS           HD33   H    .         0.000
 AHS           HD41   H    .         0.000
 AHS           HD42   H    .         0.000
 AHS           HD43   H    .         0.000
 AHS           HXT    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
 AHS        N      CA        single
 AHS        N      HN1       single
 AHS        N      HN2       single
 AHS        CA     CB        single
 AHS        CA     CH        single
 AHS        CA     HA        single
 AHS        CB     CG        single
 AHS        CB     HB1       single
 AHS        CB     HB2       single
 AHS        CG     CD1       single
 AHS        CG     CD2       single
 AHS        CG     HG        single
 AHS        CD1    CE1       single
 AHS        CD1    HD11      single
 AHS        CD1    HD12      single
 AHS        CD2    CE2       single
 AHS        CD2    HD21      single
 AHS        CD2    HD22      single
 AHS        CE1    CZ        single
 AHS        CE1    HE11      single
 AHS        CE1    HE12      single
 AHS        CE2    CZ        single
 AHS        CE2    HE21      single
 AHS        CE2    HE22      single
 AHS        CZ     HZ1       single
 AHS        CZ     HZ2       single
 AHS        CH     OH        single
 AHS        CH     CM        single
 AHS        CH     HH        single
 AHS        OH     HO        single
 AHS        CM     N1        single
 AHS        CM     HM1       single
 AHS        CM     HM2       single
 AHS        N1     C         single
 AHS        N1     CB2       single
 AHS        CB2    CG2       single
 AHS        CB2    HB21      single
 AHS        CB2    HB22      single
 AHS        CG2    CD3       single
 AHS        CG2    CD4       single
 AHS        CG2    HG2       single
 AHS        CD3    HD31      single
 AHS        CD3    HD32      single
 AHS        CD3    HD33      single
 AHS        CD4    HD41      single
 AHS        CD4    HD42      single
 AHS        CD4    HD43      single
 AHS        C      O         double
 AHS        C      OXT       single
 AHS        OXT    HXT       single