global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
OAC      OAC 'TRANS-O-HYDROXY-ALPHA-METHYL CINNAMA' non-polymer        24  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAC
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OAC           OXT    O    OC       -0.500      0.000    0.000    0.000
 OAC           C      C    C         0.000     -1.065   -0.644    0.127
 OAC           O      O    OC       -0.500     -1.060   -1.889    0.009
 OAC           CA     C    CH1       0.000     -2.353    0.079    0.422
 OAC           HA     H    H         0.000     -2.568    0.790   -0.389
 OAC           CB2    C    CH3       0.000     -2.221    0.838    1.743
 OAC           HB23   H    H         0.000     -1.430    1.540    1.670
 OAC           HB22   H    H         0.000     -3.126    1.348    1.951
 OAC           HB21   H    H         0.000     -2.014    0.155    2.525
 OAC           CB1    C    CH2       0.000     -3.494   -0.932    0.528
 OAC           HB11   H    H         0.000     -3.280   -1.638    1.333
 OAC           HB12   H    H         0.000     -3.588   -1.475   -0.415
 OAC           CG     C    CR6       0.000     -4.782   -0.208    0.823
 OAC           CD2    C    CR6       0.000     -5.170    0.010    2.135
 OAC           OH     O    OH1       0.000     -4.388   -0.425    3.158
 OAC           HH     H    H         0.000     -4.651   -1.321    3.406
 OAC           CE2    C    CR16      0.000     -6.355    0.681    2.404
 OAC           HE2    H    H         0.000     -6.656    0.859    3.429
 OAC           CZ     C    CR16      0.000     -7.149    1.121    1.365
 OAC           HZ     H    H         0.000     -8.075    1.641    1.574
 OAC           CE1    C    CR16      0.000     -6.762    0.897    0.055
 OAC           HE1    H    H         0.000     -7.386    1.243   -0.759
 OAC           CD1    C    CR16      0.000     -5.580    0.234   -0.215
 OAC           HD1    H    H         0.000     -5.279    0.060   -1.241
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 OAC      OXT    n/a    C      START
 OAC      C      OXT    CA     .
 OAC      O      C      .      .
 OAC      CA     C      CB1    .
 OAC      HA     CA     .      .
 OAC      CB2    CA     HB21   .
 OAC      HB23   CB2    .      .
 OAC      HB22   CB2    .      .
 OAC      HB21   CB2    .      .
 OAC      CB1    CA     CG     .
 OAC      HB11   CB1    .      .
 OAC      HB12   CB1    .      .
 OAC      CG     CB1    CD2    .
 OAC      CD2    CG     CE2    .
 OAC      OH     CD2    HH     .
 OAC      HH     OH     .      .
 OAC      CE2    CD2    CZ     .
 OAC      HE2    CE2    .      .
 OAC      CZ     CE2    CE1    .
 OAC      HZ     CZ     .      .
 OAC      CE1    CZ     CD1    .
 OAC      HE1    CE1    .      .
 OAC      CD1    CE1    HD1    .
 OAC      HD1    CD1    .      END
 OAC      CG     CD1    .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 OAC      O      C         deloc       1.250    0.020
 OAC      CA     C         single      1.500    0.020
 OAC      C      OXT       deloc       1.250    0.020
 OAC      CB1    CA        single      1.524    0.020
 OAC      CB2    CA        single      1.524    0.020
 OAC      HA     CA        single      1.099    0.020
 OAC      CG     CB1       single      1.511    0.020
 OAC      HB11   CB1       single      1.092    0.020
 OAC      HB12   CB1       single      1.092    0.020
 OAC      HB21   CB2       single      1.059    0.020
 OAC      HB22   CB2       single      1.059    0.020
 OAC      HB23   CB2       single      1.059    0.020
 OAC      CG     CD1       double      1.390    0.020
 OAC      CD2    CG        single      1.487    0.020
 OAC      CD1    CE1       single      1.390    0.020
 OAC      HD1    CD1       single      1.083    0.020
 OAC      CE1    CZ        double      1.390    0.020
 OAC      HE1    CE1       single      1.083    0.020
 OAC      CZ     CE2       single      1.390    0.020
 OAC      HZ     CZ        single      1.083    0.020
 OAC      CE2    CD2       double      1.390    0.020
 OAC      HE2    CE2       single      1.083    0.020
 OAC      OH     CD2       single      1.362    0.020
 OAC      HH     OH        single      0.967    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OAC      OXT    C      O       123.000    3.000
 OAC      OXT    C      CA      118.500    3.000
 OAC      O      C      CA      118.500    3.000
 OAC      C      CA     HA      108.810    3.000
 OAC      C      CA     CB2     109.470    3.000
 OAC      C      CA     CB1     109.470    3.000
 OAC      HA     CA     CB2     108.340    3.000
 OAC      HA     CA     CB1     108.340    3.000
 OAC      CB2    CA     CB1     111.000    3.000
 OAC      CA     CB2    HB23    109.470    3.000
 OAC      CA     CB2    HB22    109.470    3.000
 OAC      CA     CB2    HB21    109.470    3.000
 OAC      HB23   CB2    HB22    109.470    3.000
 OAC      HB23   CB2    HB21    109.470    3.000
 OAC      HB22   CB2    HB21    109.470    3.000
 OAC      CA     CB1    HB11    109.470    3.000
 OAC      CA     CB1    HB12    109.470    3.000
 OAC      CA     CB1    CG      109.470    3.000
 OAC      HB11   CB1    HB12    107.900    3.000
 OAC      HB11   CB1    CG      109.470    3.000
 OAC      HB12   CB1    CG      109.470    3.000
 OAC      CB1    CG     CD2     120.000    3.000
 OAC      CB1    CG     CD1     120.000    3.000
 OAC      CD2    CG     CD1     120.000    3.000
 OAC      CG     CD2    OH      120.000    3.000
 OAC      CG     CD2    CE2     120.000    3.000
 OAC      OH     CD2    CE2     120.000    3.000
 OAC      CD2    OH     HH      109.470    3.000
 OAC      CD2    CE2    HE2     120.000    3.000
 OAC      CD2    CE2    CZ      120.000    3.000
 OAC      HE2    CE2    CZ      120.000    3.000
 OAC      CE2    CZ     HZ      120.000    3.000
 OAC      CE2    CZ     CE1     120.000    3.000
 OAC      HZ     CZ     CE1     120.000    3.000
 OAC      CZ     CE1    HE1     120.000    3.000
 OAC      CZ     CE1    CD1     120.000    3.000
 OAC      HE1    CE1    CD1     120.000    3.000
 OAC      CE1    CD1    HD1     120.000    3.000
 OAC      CE1    CD1    CG      120.000    3.000
 OAC      HD1    CD1    CG      120.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 OAC      var_1    OXT    C      CA     CB1     -179.980   20.000   3
 OAC      var_2    C      CA     CB2    HB21     -60.043   20.000   3
 OAC      var_3    C      CA     CB1    CG      -179.998   20.000   3
 OAC      var_4    CA     CB1    CG     CD2      -90.295   20.000   2
 OAC      CONST_1  CB1    CG     CD1    CE1      180.000    0.000   0
 OAC      CONST_2  CB1    CG     CD2    CE2      180.000    0.000   0
 OAC      var_5    CG     CD2    OH     HH       -90.480   20.000   1
 OAC      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 OAC      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 OAC      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 OAC      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 OAC      chir_01  CA     C      CB1    CB2       negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OAC      plan-1    C         0.020
 OAC      plan-1    O         0.020
 OAC      plan-1    CA        0.020
 OAC      plan-1    OXT       0.020
 OAC      plan-2    CG        0.020
 OAC      plan-2    CB1       0.020
 OAC      plan-2    CD1       0.020
 OAC      plan-2    CD2       0.020
 OAC      plan-2    CE1       0.020
 OAC      plan-2    CZ        0.020
 OAC      plan-2    CE2       0.020
 OAC      plan-2    HD1       0.020
 OAC      plan-2    HE1       0.020
 OAC      plan-2    HZ        0.020
 OAC      plan-2    HE2       0.020
 OAC      plan-2    OH        0.020
# ------------------------------------------------------
