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
HFA      HFA 'ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ' non-polymer        21  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HFA
#
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
 HFA           OXT    O    OC       -0.500      0.000    0.000    0.000
 HFA           C      C    C         0.000     -0.556    0.255   -1.091
 HFA           O      O    OC       -0.500      0.121    0.298   -2.142
 HFA           CA     C    CH1       0.000     -2.041    0.513   -1.137
 HFA           HA     H    H         0.000     -2.282    1.379   -0.506
 HFA           OA     O    OH1       0.000     -2.435    0.779   -2.484
 HFA           HOA    H    H         0.000     -2.221    0.017   -3.039
 HFA           CB     C    CH2       0.000     -2.787   -0.718   -0.622
 HFA           HB1    H    H         0.000     -2.485   -0.922    0.408
 HFA           HB2    H    H         0.000     -2.545   -1.579   -1.248
 HFA           CG     C    CR6       0.000     -4.271   -0.461   -0.670
 HFA           CD2    C    CR16      0.000     -4.912    0.092    0.423
 HFA           HD2    H    H         0.000     -4.347    0.338    1.314
 HFA           CE2    C    CR16      0.000     -6.273    0.332    0.378
 HFA           HE2    H    H         0.000     -6.773    0.772    1.232
 HFA           CZ     C    CR16      0.000     -6.994    0.010   -0.755
 HFA           HZ     H    H         0.000     -8.060    0.195   -0.788
 HFA           CE1    C    CR16      0.000     -6.355   -0.549   -1.846
 HFA           HE1    H    H         0.000     -6.920   -0.801   -2.734
 HFA           CD1    C    CR16      0.000     -4.993   -0.784   -1.802
 HFA           HD1    H    H         0.000     -4.491   -1.222   -2.657
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
 HFA      OXT    n/a    C      START
 HFA      C      OXT    CA     .
 HFA      O      C      .      .
 HFA      CA     C      CB     .
 HFA      HA     CA     .      .
 HFA      OA     CA     HOA    .
 HFA      HOA    OA     .      .
 HFA      CB     CA     CG     .
 HFA      HB1    CB     .      .
 HFA      HB2    CB     .      .
 HFA      CG     CB     CD2    .
 HFA      CD2    CG     CE2    .
 HFA      HD2    CD2    .      .
 HFA      CE2    CD2    CZ     .
 HFA      HE2    CE2    .      .
 HFA      CZ     CE2    CE1    .
 HFA      HZ     CZ     .      .
 HFA      CE1    CZ     CD1    .
 HFA      HE1    CE1    .      .
 HFA      CD1    CE1    HD1    .
 HFA      HD1    CD1    .      END
 HFA      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
 HFA      OA     CA        single      1.432    0.020
 HFA      HOA    OA        single      0.967    0.020
 HFA      CA     C         single      1.500    0.020
 HFA      CB     CA        single      1.524    0.020
 HFA      HA     CA        single      1.099    0.020
 HFA      O      C         deloc       1.250    0.020
 HFA      C      OXT       deloc       1.250    0.020
 HFA      CG     CB        single      1.511    0.020
 HFA      HB1    CB        single      1.092    0.020
 HFA      HB2    CB        single      1.092    0.020
 HFA      CG     CD1       double      1.390    0.020
 HFA      CD2    CG        single      1.390    0.020
 HFA      CD1    CE1       single      1.390    0.020
 HFA      HD1    CD1       single      1.083    0.020
 HFA      CE2    CD2       double      1.390    0.020
 HFA      HD2    CD2       single      1.083    0.020
 HFA      CE1    CZ        double      1.390    0.020
 HFA      HE1    CE1       single      1.083    0.020
 HFA      CZ     CE2       single      1.390    0.020
 HFA      HE2    CE2       single      1.083    0.020
 HFA      HZ     CZ        single      1.083    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
 HFA      OXT    C      O       123.000    3.000
 HFA      OXT    C      CA      118.500    3.000
 HFA      O      C      CA      118.500    3.000
 HFA      C      CA     HA      108.810    3.000
 HFA      C      CA     OA      109.470    3.000
 HFA      C      CA     CB      109.470    3.000
 HFA      HA     CA     OA      109.470    3.000
 HFA      HA     CA     CB      108.340    3.000
 HFA      OA     CA     CB      109.470    3.000
 HFA      CA     OA     HOA     109.470    3.000
 HFA      CA     CB     HB1     109.470    3.000
 HFA      CA     CB     HB2     109.470    3.000
 HFA      CA     CB     CG      109.470    3.000
 HFA      HB1    CB     HB2     107.900    3.000
 HFA      HB1    CB     CG      109.470    3.000
 HFA      HB2    CB     CG      109.470    3.000
 HFA      CB     CG     CD2     120.000    3.000
 HFA      CB     CG     CD1     120.000    3.000
 HFA      CD2    CG     CD1     120.000    3.000
 HFA      CG     CD2    HD2     120.000    3.000
 HFA      CG     CD2    CE2     120.000    3.000
 HFA      HD2    CD2    CE2     120.000    3.000
 HFA      CD2    CE2    HE2     120.000    3.000
 HFA      CD2    CE2    CZ      120.000    3.000
 HFA      HE2    CE2    CZ      120.000    3.000
 HFA      CE2    CZ     HZ      120.000    3.000
 HFA      CE2    CZ     CE1     120.000    3.000
 HFA      HZ     CZ     CE1     120.000    3.000
 HFA      CZ     CE1    HE1     120.000    3.000
 HFA      CZ     CE1    CD1     120.000    3.000
 HFA      HE1    CE1    CD1     120.000    3.000
 HFA      CE1    CD1    HD1     120.000    3.000
 HFA      CE1    CD1    CG      120.000    3.000
 HFA      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
 HFA      var_1    OXT    C      CA     CB       -60.103   20.000   3
 HFA      var_2    C      CA     OA     HOA       59.924   20.000   1
 HFA      var_3    C      CA     CB     CG      -179.910   20.000   3
 HFA      var_4    CA     CB     CG     CD2      -90.287   20.000   2
 HFA      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 HFA      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 HFA      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 HFA      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 HFA      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 HFA      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
 HFA      chir_01  CA     OA     C      CB        positiv
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
 HFA      plan-1    C         0.020
 HFA      plan-1    CA        0.020
 HFA      plan-1    O         0.020
 HFA      plan-1    OXT       0.020
 HFA      plan-2    CG        0.020
 HFA      plan-2    CB        0.020
 HFA      plan-2    CD1       0.020
 HFA      plan-2    CD2       0.020
 HFA      plan-2    CE1       0.020
 HFA      plan-2    CE2       0.020
 HFA      plan-2    CZ        0.020
 HFA      plan-2    HD1       0.020
 HFA      plan-2    HD2       0.020
 HFA      plan-2    HE1       0.020
 HFA      plan-2    HE2       0.020
 HFA      plan-2    HZ        0.020
# ------------------------------------------------------
