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
WFP      WFP '3,5-difluoro-L-phenylalanine        ' peptide            22  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WFP
#
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
 WFP           N      N    NH2       0.000      0.000    0.000    0.000
 WFP           HN1    H    H         0.000      0.866    0.020    0.525
 WFP           HN2    H    H         0.000     -0.026   -0.466   -0.899
 WFP           CA     C    CH1       0.000     -1.207    0.641    0.537
 WFP           HA     H    H         0.000     -1.493    1.483   -0.109
 WFP           CB     C    CH2       0.000     -2.349   -0.376    0.583
 WFP           HB2    H    H         0.000     -3.219    0.075    1.065
 WFP           HB3    H    H         0.000     -2.032   -1.252    1.153
 WFP           CG     C    CR6       0.000     -2.709   -0.790   -0.820
 WFP           CD2    C    CR16      0.000     -3.674   -0.093   -1.520
 WFP           HD2    H    H         0.000     -4.172    0.752   -1.059
 WFP           CE2    C    CR6       0.000     -4.007   -0.472   -2.810
 WFP           F2     F    F         0.000     -4.946    0.214   -3.496
 WFP           CZ     C    CR16      0.000     -3.370   -1.551   -3.398
 WFP           HZ     H    H         0.000     -3.626   -1.846   -4.409
 WFP           CE1    C    CR6       0.000     -2.406   -2.254   -2.694
 WFP           F1     F    F         0.000     -1.789   -3.310   -3.265
 WFP           CD1    C    CR16      0.000     -2.077   -1.872   -1.405
 WFP           HD1    H    H         0.000     -1.323   -2.421   -0.855
 WFP           C      C    C         0.000     -0.930    1.148    1.929
 WFP           O      O    OC       -0.500      0.029    0.683    2.584
 WFP           OXT    O    OC       -0.500     -1.661    2.031    2.432
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
 WFP      N      n/a    CA     START
 WFP      HN1    N      .      .
 WFP      HN2    N      .      .
 WFP      CA     N      C      .
 WFP      HA     CA     .      .
 WFP      CB     CA     CG     .
 WFP      HB2    CB     .      .
 WFP      HB3    CB     .      .
 WFP      CG     CB     CD2    .
 WFP      CD2    CG     CE2    .
 WFP      HD2    CD2    .      .
 WFP      CE2    CD2    CZ     .
 WFP      F2     CE2    .      .
 WFP      CZ     CE2    CE1    .
 WFP      HZ     CZ     .      .
 WFP      CE1    CZ     CD1    .
 WFP      F1     CE1    .      .
 WFP      CD1    CE1    HD1    .
 WFP      HD1    CD1    .      .
 WFP      C      CA     .      END
 WFP      O      C      .      .
 WFP      OXT    C      .      .
 WFP      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
 WFP      O      C         deloc       1.250    0.020
 WFP      C      CA        single      1.500    0.020
 WFP      OXT    C         deloc       1.250    0.020
 WFP      CA     N         single      1.450    0.020
 WFP      F1     CE1       single      1.345    0.020
 WFP      F2     CE2       single      1.345    0.020
 WFP      CB     CA        single      1.524    0.020
 WFP      CG     CB        single      1.511    0.020
 WFP      CG     CD1       double      1.390    0.020
 WFP      CD2    CG        single      1.390    0.020
 WFP      CE1    CZ        double      1.390    0.020
 WFP      CZ     CE2       single      1.390    0.020
 WFP      CD1    CE1       single      1.390    0.020
 WFP      CE2    CD2       double      1.390    0.020
 WFP      HA     CA        single      1.099    0.020
 WFP      HB2    CB        single      1.092    0.020
 WFP      HB3    CB        single      1.092    0.020
 WFP      HZ     CZ        single      1.083    0.020
 WFP      HD1    CD1       single      1.083    0.020
 WFP      HD2    CD2       single      1.083    0.020
 WFP      HN1    N         single      1.010    0.020
 WFP      HN2    N         single      1.010    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
 WFP      HN1    N      HN2     120.000    3.000
 WFP      HN1    N      CA      120.000    3.000
 WFP      HN2    N      CA      120.000    3.000
 WFP      N      CA     HA      109.470    3.000
 WFP      N      CA     CB      109.470    3.000
 WFP      N      CA     C       109.470    3.000
 WFP      HA     CA     CB      108.340    3.000
 WFP      HA     CA     C       108.810    3.000
 WFP      CB     CA     C       109.470    3.000
 WFP      CA     CB     HB2     109.470    3.000
 WFP      CA     CB     HB3     109.470    3.000
 WFP      CA     CB     CG      109.470    3.000
 WFP      HB2    CB     HB3     107.900    3.000
 WFP      HB2    CB     CG      109.470    3.000
 WFP      HB3    CB     CG      109.470    3.000
 WFP      CB     CG     CD2     120.000    3.000
 WFP      CB     CG     CD1     120.000    3.000
 WFP      CD2    CG     CD1     120.000    3.000
 WFP      CG     CD2    HD2     120.000    3.000
 WFP      CG     CD2    CE2     120.000    3.000
 WFP      HD2    CD2    CE2     120.000    3.000
 WFP      CD2    CE2    F2      120.000    3.000
 WFP      CD2    CE2    CZ      120.000    3.000
 WFP      F2     CE2    CZ      120.000    3.000
 WFP      CE2    CZ     HZ      120.000    3.000
 WFP      CE2    CZ     CE1     120.000    3.000
 WFP      HZ     CZ     CE1     120.000    3.000
 WFP      CZ     CE1    F1      120.000    3.000
 WFP      CZ     CE1    CD1     120.000    3.000
 WFP      F1     CE1    CD1     120.000    3.000
 WFP      CE1    CD1    HD1     120.000    3.000
 WFP      CE1    CD1    CG      120.000    3.000
 WFP      HD1    CD1    CG      120.000    3.000
 WFP      CA     C      O       118.500    3.000
 WFP      CA     C      OXT     118.500    3.000
 WFP      O      C      OXT     123.000    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
 WFP      var_1    HN2    N      CA     C        175.000   20.000   1
 WFP      var_2    N      CA     CB     CG       -64.981   20.000   3
 WFP      var_3    CA     CB     CG     CD2      -90.282   20.000   2
 WFP      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 WFP      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 WFP      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 WFP      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 WFP      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 WFP      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
 WFP      chir_01  CA     C      N      CB        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
 WFP      plan-1    C         0.020
 WFP      plan-1    O         0.020
 WFP      plan-1    CA        0.020
 WFP      plan-1    OXT       0.020
 WFP      plan-2    N         0.020
 WFP      plan-2    CA        0.020
 WFP      plan-2    HN1       0.020
 WFP      plan-2    HN2       0.020
 WFP      plan-3    CG        0.020
 WFP      plan-3    CB        0.020
 WFP      plan-3    CD1       0.020
 WFP      plan-3    CD2       0.020
 WFP      plan-3    CZ        0.020
 WFP      plan-3    CE1       0.020
 WFP      plan-3    CE2       0.020
 WFP      plan-3    HZ        0.020
 WFP      plan-3    HD1       0.020
 WFP      plan-3    HD2       0.020
 WFP      plan-3    F1        0.020
 WFP      plan-3    F2        0.020
# ------------------------------------------------------
