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
HF2      HF2 '(2R)-2-hydroxy-3-phenylpropanoic aci' non-polymer        21  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HF2
#
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
 HF2           O3     O    OC       -0.500      0.000    0.000    0.000
 HF2           C      C    C         0.000     -0.971   -0.768    0.178
 HF2           O      O    OC       -0.500     -0.801   -2.007    0.151
 HF2           CA     C    CH1       0.000     -2.344   -0.201    0.430
 HF2           HA     H    H         0.000     -2.303    0.491    1.282
 HF2           OA     O    OH1       0.000     -3.253   -1.265    0.722
 HF2           HOA    H    H         0.000     -3.287   -1.874   -0.028
 HF2           CB     C    CH2       0.000     -2.822    0.550   -0.814
 HF2           HB     H    H         0.000     -2.945   -0.154   -1.639
 HF2           HBA    H    H         0.000     -2.082    1.305   -1.089
 HF2           CG     C    CR6       0.000     -4.140    1.220   -0.521
 HF2           CD2    C    CR16      0.000     -5.325    0.549   -0.762
 HF2           HD2    H    H         0.000     -5.306   -0.458   -1.160
 HF2           CE2    C    CR16      0.000     -6.534    1.164   -0.493
 HF2           HE2    H    H         0.000     -7.462    0.639   -0.682
 HF2           CZ     C    CR16      0.000     -6.558    2.450    0.015
 HF2           HZ     H    H         0.000     -7.505    2.930    0.229
 HF2           CE1    C    CR16      0.000     -5.373    3.122    0.250
 HF2           HE1    H    H         0.000     -5.391    4.130    0.645
 HF2           CD1    C    CR16      0.000     -4.165    2.507   -0.018
 HF2           HD1    H    H         0.000     -3.237    3.034    0.166
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
 HF2      O3     n/a    C      START
 HF2      C      O3     CA     .
 HF2      O      C      .      .
 HF2      CA     C      CB     .
 HF2      HA     CA     .      .
 HF2      OA     CA     HOA    .
 HF2      HOA    OA     .      .
 HF2      CB     CA     CG     .
 HF2      HB     CB     .      .
 HF2      HBA    CB     .      .
 HF2      CG     CB     CD2    .
 HF2      CD2    CG     CE2    .
 HF2      HD2    CD2    .      .
 HF2      CE2    CD2    CZ     .
 HF2      HE2    CE2    .      .
 HF2      CZ     CE2    CE1    .
 HF2      HZ     CZ     .      .
 HF2      CE1    CZ     CD1    .
 HF2      HE1    CE1    .      .
 HF2      CD1    CE1    HD1    .
 HF2      HD1    CD1    .      END
 HF2      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
 HF2      O      C         deloc       1.250    0.020
 HF2      CA     C         single      1.500    0.020
 HF2      C      O3        deloc       1.250    0.020
 HF2      OA     CA        single      1.432    0.020
 HF2      CB     CA        single      1.524    0.020
 HF2      HA     CA        single      1.099    0.020
 HF2      HOA    OA        single      0.967    0.020
 HF2      CG     CB        single      1.511    0.020
 HF2      HB     CB        single      1.092    0.020
 HF2      HBA    CB        single      1.092    0.020
 HF2      CG     CD1       double      1.390    0.020
 HF2      CD2    CG        single      1.390    0.020
 HF2      CE1    CZ        double      1.390    0.020
 HF2      CZ     CE2       single      1.390    0.020
 HF2      HZ     CZ        single      1.083    0.020
 HF2      CD1    CE1       single      1.390    0.020
 HF2      HD1    CD1       single      1.083    0.020
 HF2      CE2    CD2       double      1.390    0.020
 HF2      HD2    CD2       single      1.083    0.020
 HF2      HE1    CE1       single      1.083    0.020
 HF2      HE2    CE2       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
 HF2      O3     C      O       123.000    3.000
 HF2      O3     C      CA      118.500    3.000
 HF2      O      C      CA      118.500    3.000
 HF2      C      CA     HA      108.810    3.000
 HF2      C      CA     OA      109.470    3.000
 HF2      C      CA     CB      109.470    3.000
 HF2      HA     CA     OA      109.470    3.000
 HF2      HA     CA     CB      108.340    3.000
 HF2      OA     CA     CB      109.470    3.000
 HF2      CA     OA     HOA     109.470    3.000
 HF2      CA     CB     HB      109.470    3.000
 HF2      CA     CB     HBA     109.470    3.000
 HF2      CA     CB     CG      109.470    3.000
 HF2      HB     CB     HBA     107.900    3.000
 HF2      HB     CB     CG      109.470    3.000
 HF2      HBA    CB     CG      109.470    3.000
 HF2      CB     CG     CD2     120.000    3.000
 HF2      CB     CG     CD1     120.000    3.000
 HF2      CD2    CG     CD1     120.000    3.000
 HF2      CG     CD2    HD2     120.000    3.000
 HF2      CG     CD2    CE2     120.000    3.000
 HF2      HD2    CD2    CE2     120.000    3.000
 HF2      CD2    CE2    HE2     120.000    3.000
 HF2      CD2    CE2    CZ      120.000    3.000
 HF2      HE2    CE2    CZ      120.000    3.000
 HF2      CE2    CZ     HZ      120.000    3.000
 HF2      CE2    CZ     CE1     120.000    3.000
 HF2      HZ     CZ     CE1     120.000    3.000
 HF2      CZ     CE1    HE1     120.000    3.000
 HF2      CZ     CE1    CD1     120.000    3.000
 HF2      HE1    CE1    CD1     120.000    3.000
 HF2      CE1    CD1    HD1     120.000    3.000
 HF2      CE1    CD1    CG      120.000    3.000
 HF2      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
 HF2      var_1    O3     C      CA     CB        65.263   20.000   3
 HF2      var_2    C      CA     OA     HOA      -59.990   20.000   1
 HF2      var_3    C      CA     CB     CG      -175.033   20.000   3
 HF2      var_4    CA     CB     CG     CD2      -90.258   20.000   2
 HF2      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 HF2      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 HF2      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 HF2      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 HF2      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 HF2      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
 HF2      chir_01  CA     C      OA     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
 HF2      plan-1    C         0.020
 HF2      plan-1    O         0.020
 HF2      plan-1    CA        0.020
 HF2      plan-1    O3        0.020
 HF2      plan-2    CG        0.020
 HF2      plan-2    CB        0.020
 HF2      plan-2    CD1       0.020
 HF2      plan-2    CD2       0.020
 HF2      plan-2    CZ        0.020
 HF2      plan-2    CE1       0.020
 HF2      plan-2    CE2       0.020
 HF2      plan-2    HZ        0.020
 HF2      plan-2    HD1       0.020
 HF2      plan-2    HD2       0.020
 HF2      plan-2    HE1       0.020
 HF2      plan-2    HE2       0.020
# ------------------------------------------------------
