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
OPH      OPH '2-HYDROXY-3-PHENYL-PROPIONIC ACID ME' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPH
#
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
 OPH           O      O    O        -0.500      0.000    0.000    0.000
 OPH           C      C    C         0.000     -0.757   -0.081   -0.993
 OPH           OS     O    O2       -0.500     -0.310    0.145   -2.139
 OPH           CS     C    CH3       0.000      1.119    0.520   -2.400
 OPH           HS3    H    H         0.000      1.365    1.421   -1.888
 OPH           HS2    H    H         0.000      1.773   -0.250   -2.062
 OPH           HS1    H    H         0.000      1.280    0.667   -3.442
 OPH           CA     C    CH1       0.000     -2.205   -0.455   -0.809
 OPH           HA     H    H         0.000     -2.419   -1.378   -1.365
 OPH           OP     O    OH1       0.000     -2.470   -0.663    0.579
 OPH           HO     H    H         0.000     -2.281    0.150    1.067
 OPH           CB     C    CH2       0.000     -3.093    0.675   -1.334
 OPH           HB1    H    H         0.000     -2.889    0.835   -2.394
 OPH           HB2    H    H         0.000     -2.879    1.592   -0.781
 OPH           CG     C    CR6       0.000     -4.541    0.302   -1.150
 OPH           CD2    C    CR16      0.000     -5.213   -0.372   -2.151
 OPH           HD2    H    H         0.000     -4.701   -0.629   -3.069
 OPH           CE2    C    CR16      0.000     -6.541   -0.718   -1.980
 OPH           HE2    H    H         0.000     -7.066   -1.253   -2.761
 OPH           CZ     C    CR16      0.000     -7.198   -0.381   -0.812
 OPH           HZ     H    H         0.000     -8.239   -0.648   -0.679
 OPH           CE1    C    CR16      0.000     -6.526    0.298    0.187
 OPH           HE1    H    H         0.000     -7.041    0.563    1.102
 OPH           CD1    C    CR16      0.000     -5.197    0.640    0.017
 OPH           HD1    H    H         0.000     -4.671    1.172    0.800
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
 OPH      O      n/a    C      START
 OPH      C      O      CA     .
 OPH      OS     C      CS     .
 OPH      CS     OS     HS1    .
 OPH      HS3    CS     .      .
 OPH      HS2    CS     .      .
 OPH      HS1    CS     .      .
 OPH      CA     C      CB     .
 OPH      HA     CA     .      .
 OPH      OP     CA     HO     .
 OPH      HO     OP     .      .
 OPH      CB     CA     CG     .
 OPH      HB1    CB     .      .
 OPH      HB2    CB     .      .
 OPH      CG     CB     CD2    .
 OPH      CD2    CG     CE2    .
 OPH      HD2    CD2    .      .
 OPH      CE2    CD2    CZ     .
 OPH      HE2    CE2    .      .
 OPH      CZ     CE2    CE1    .
 OPH      HZ     CZ     .      .
 OPH      CE1    CZ     CD1    .
 OPH      HE1    CE1    .      .
 OPH      CD1    CE1    HD1    .
 OPH      HD1    CD1    .      END
 OPH      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
 OPH      CB     CA        single      1.524    0.020
 OPH      CA     C         single      1.500    0.020
 OPH      OP     CA        single      1.432    0.020
 OPH      HA     CA        single      1.099    0.020
 OPH      CG     CB        single      1.511    0.020
 OPH      HB1    CB        single      1.092    0.020
 OPH      HB2    CB        single      1.092    0.020
 OPH      CG     CD1       double      1.390    0.020
 OPH      CD2    CG        single      1.390    0.020
 OPH      CD1    CE1       single      1.390    0.020
 OPH      HD1    CD1       single      1.083    0.020
 OPH      CE2    CD2       double      1.390    0.020
 OPH      HD2    CD2       single      1.083    0.020
 OPH      CE1    CZ        double      1.390    0.020
 OPH      HE1    CE1       single      1.083    0.020
 OPH      CZ     CE2       single      1.390    0.020
 OPH      HE2    CE2       single      1.083    0.020
 OPH      HZ     CZ        single      1.083    0.020
 OPH      OS     C         deloc       1.454    0.020
 OPH      C      O         deloc       1.220    0.020
 OPH      CS     OS        single      1.426    0.020
 OPH      HS1    CS        single      1.059    0.020
 OPH      HS2    CS        single      1.059    0.020
 OPH      HS3    CS        single      1.059    0.020
 OPH      HO     OP        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
 OPH      O      C      OS      119.000    3.000
 OPH      O      C      CA      120.500    3.000
 OPH      OS     C      CA      120.000    3.000
 OPH      C      OS     CS      120.000    3.000
 OPH      OS     CS     HS3     109.470    3.000
 OPH      OS     CS     HS2     109.470    3.000
 OPH      OS     CS     HS1     109.470    3.000
 OPH      HS3    CS     HS2     109.470    3.000
 OPH      HS3    CS     HS1     109.470    3.000
 OPH      HS2    CS     HS1     109.470    3.000
 OPH      C      CA     HA      108.810    3.000
 OPH      C      CA     OP      109.470    3.000
 OPH      C      CA     CB      109.470    3.000
 OPH      HA     CA     OP      109.470    3.000
 OPH      HA     CA     CB      108.340    3.000
 OPH      OP     CA     CB      109.470    3.000
 OPH      CA     OP     HO      109.470    3.000
 OPH      CA     CB     HB1     109.470    3.000
 OPH      CA     CB     HB2     109.470    3.000
 OPH      CA     CB     CG      109.470    3.000
 OPH      HB1    CB     HB2     107.900    3.000
 OPH      HB1    CB     CG      109.470    3.000
 OPH      HB2    CB     CG      109.470    3.000
 OPH      CB     CG     CD2     120.000    3.000
 OPH      CB     CG     CD1     120.000    3.000
 OPH      CD2    CG     CD1     120.000    3.000
 OPH      CG     CD2    HD2     120.000    3.000
 OPH      CG     CD2    CE2     120.000    3.000
 OPH      HD2    CD2    CE2     120.000    3.000
 OPH      CD2    CE2    HE2     120.000    3.000
 OPH      CD2    CE2    CZ      120.000    3.000
 OPH      HE2    CE2    CZ      120.000    3.000
 OPH      CE2    CZ     HZ      120.000    3.000
 OPH      CE2    CZ     CE1     120.000    3.000
 OPH      HZ     CZ     CE1     120.000    3.000
 OPH      CZ     CE1    HE1     120.000    3.000
 OPH      CZ     CE1    CD1     120.000    3.000
 OPH      HE1    CE1    CD1     120.000    3.000
 OPH      CE1    CD1    HD1     120.000    3.000
 OPH      CE1    CD1    CG      120.000    3.000
 OPH      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
 OPH      var_1    O      C      OS     CS        -0.073   20.000   1
 OPH      var_2    C      OS     CS     HS1     -179.922   20.000   1
 OPH      var_3    O      C      CA     CB       120.021   20.000   3
 OPH      var_4    C      CA     OP     HO        60.010   20.000   1
 OPH      var_5    C      CA     CB     CG       179.998   20.000   3
 OPH      var_6    CA     CB     CG     CD2      -90.305   20.000   2
 OPH      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 OPH      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 OPH      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 OPH      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 OPH      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 OPH      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
 OPH      chir_01  CA     CB     C      OP        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
 OPH      plan-1    CG        0.020
 OPH      plan-1    CB        0.020
 OPH      plan-1    CD1       0.020
 OPH      plan-1    CD2       0.020
 OPH      plan-1    CE1       0.020
 OPH      plan-1    CE2       0.020
 OPH      plan-1    CZ        0.020
 OPH      plan-1    HD1       0.020
 OPH      plan-1    HD2       0.020
 OPH      plan-1    HE1       0.020
 OPH      plan-1    HE2       0.020
 OPH      plan-1    HZ        0.020
 OPH      plan-2    C         0.020
 OPH      plan-2    CA        0.020
 OPH      plan-2    OS        0.020
 OPH      plan-2    O         0.020
# ------------------------------------------------------
