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
PFF      PFF '4-FLUORO-L-PHENYLALANINE            ' peptide            22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFF
#
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
 PFF           N      N    NH2       0.000      0.000    0.000    0.000
 PFF           HN1    H    H         0.000      0.040   -0.983   -0.222
 PFF           HN2    H    H         0.000     -0.851    0.521   -0.148
 PFF           CA     C    CH1       0.000      1.164    0.663    0.531
 PFF           HA     H    H         0.000      1.513    1.392   -0.213
 PFF           CB     C    CH2       0.000      0.828    1.420    1.822
 PFF           HB2    H    H         0.000      0.822    0.695    2.639
 PFF           HB3    H    H         0.000     -0.171    1.845    1.706
 PFF           CG     C    CR6       0.000      1.813    2.522    2.132
 PFF           CD2    C    CR16      0.000      1.581    3.797    1.638
 PFF           HD2    H    H         0.000      0.704    4.000    1.037
 PFF           CE2    C    CR16      0.000      2.492    4.815    1.925
 PFF           HE2    H    H         0.000      2.322    5.815    1.545
 PFF           CZ     C    CR6       0.000      3.620    4.546    2.700
 PFF           CE1    C    CR16      0.000      3.838    3.258    3.190
 PFF           HE1    H    H         0.000      4.713    3.049    3.792
 PFF           CD1    C    CR16      0.000      2.928    2.239    2.903
 PFF           HD1    H    H         0.000      3.092    1.237    3.281
 PFF           F      F    F         0.000      4.492    5.523    2.974
 PFF           C      C    C         0.000      2.290   -0.328    0.789
 PFF           O      O    OC       -0.500      2.090   -1.502    1.170
 PFF           OXT    O    OC       -0.500      3.440    0.118    0.581
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
 PFF      N      n/a    CA     START
 PFF      HN1    N      .      .
 PFF      HN2    N      .      .
 PFF      CA     N      C      .
 PFF      HA     CA     .      .
 PFF      CB     CA     CG     .
 PFF      HB2    CB     .      .
 PFF      HB3    CB     .      .
 PFF      CG     CB     CD2    .
 PFF      CD2    CG     CE2    .
 PFF      HD2    CD2    .      .
 PFF      CE2    CD2    CZ     .
 PFF      HE2    CE2    .      .
 PFF      CZ     CE2    F      .
 PFF      CE1    CZ     CD1    .
 PFF      HE1    CE1    .      .
 PFF      CD1    CE1    HD1    .
 PFF      HD1    CD1    .      .
 PFF      F      CZ     .      .
 PFF      C      CA     .      END
 PFF      O      C      .      .
 PFF      OXT    C      .      .
 PFF      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
 PFF      CA     N         single      1.450    0.020
 PFF      C      CA        single      1.500    0.020
 PFF      CB     CA        single      1.524    0.020
 PFF      HA     CA        single      1.099    0.020
 PFF      O      C         deloc       1.250    0.020
 PFF      OXT    C         deloc       1.250    0.020
 PFF      CG     CB        single      1.511    0.020
 PFF      HB2    CB        single      1.092    0.020
 PFF      HB3    CB        single      1.092    0.020
 PFF      CG     CD1       double      1.390    0.020
 PFF      CD2    CG        single      1.390    0.020
 PFF      CD1    CE1       single      1.390    0.020
 PFF      HD1    CD1       single      1.083    0.020
 PFF      CE2    CD2       double      1.390    0.020
 PFF      HD2    CD2       single      1.083    0.020
 PFF      CE1    CZ        double      1.390    0.020
 PFF      HE1    CE1       single      1.083    0.020
 PFF      CZ     CE2       single      1.390    0.020
 PFF      HE2    CE2       single      1.083    0.020
 PFF      F      CZ        single      1.345    0.020
 PFF      HN1    N         single      1.010    0.020
 PFF      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
 PFF      HN1    N      HN2     120.000    3.000
 PFF      HN1    N      CA      120.000    3.000
 PFF      HN2    N      CA      120.000    3.000
 PFF      N      CA     HA      109.470    3.000
 PFF      N      CA     CB      109.470    3.000
 PFF      N      CA     C       109.470    3.000
 PFF      HA     CA     CB      108.340    3.000
 PFF      HA     CA     C       108.810    3.000
 PFF      CB     CA     C       109.470    3.000
 PFF      CA     CB     HB2     109.470    3.000
 PFF      CA     CB     HB3     109.470    3.000
 PFF      CA     CB     CG      109.470    3.000
 PFF      HB2    CB     HB3     107.900    3.000
 PFF      HB2    CB     CG      109.470    3.000
 PFF      HB3    CB     CG      109.470    3.000
 PFF      CB     CG     CD2     120.000    3.000
 PFF      CB     CG     CD1     120.000    3.000
 PFF      CD2    CG     CD1     120.000    3.000
 PFF      CG     CD2    HD2     120.000    3.000
 PFF      CG     CD2    CE2     120.000    3.000
 PFF      HD2    CD2    CE2     120.000    3.000
 PFF      CD2    CE2    HE2     120.000    3.000
 PFF      CD2    CE2    CZ      120.000    3.000
 PFF      HE2    CE2    CZ      120.000    3.000
 PFF      CE2    CZ     CE1     120.000    3.000
 PFF      CE2    CZ     F       120.000    3.000
 PFF      CE1    CZ     F       120.000    3.000
 PFF      CZ     CE1    HE1     120.000    3.000
 PFF      CZ     CE1    CD1     120.000    3.000
 PFF      HE1    CE1    CD1     120.000    3.000
 PFF      CE1    CD1    HD1     120.000    3.000
 PFF      CE1    CD1    CG      120.000    3.000
 PFF      HD1    CD1    CG      120.000    3.000
 PFF      CA     C      O       118.500    3.000
 PFF      CA     C      OXT     118.500    3.000
 PFF      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
 PFF      var_1    HN2    N      CA     C        175.000   20.000   1
 PFF      var_2    N      CA     CB     CG      -158.204   20.000   3
 PFF      var_3    CA     CB     CG     CD2       89.971   20.000   2
 PFF      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PFF      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PFF      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PFF      CONST_4  CD2    CE2    CZ     F        180.000    0.000   0
 PFF      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PFF      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
 PFF      chir_01  CA     N      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
 PFF      plan-1    N         0.020
 PFF      plan-1    CA        0.020
 PFF      plan-1    HN1       0.020
 PFF      plan-1    HN2       0.020
 PFF      plan-2    C         0.020
 PFF      plan-2    CA        0.020
 PFF      plan-2    O         0.020
 PFF      plan-2    OXT       0.020
 PFF      plan-3    CG        0.020
 PFF      plan-3    CB        0.020
 PFF      plan-3    CD1       0.020
 PFF      plan-3    CD2       0.020
 PFF      plan-3    CE1       0.020
 PFF      plan-3    CE2       0.020
 PFF      plan-3    CZ        0.020
 PFF      plan-3    HD1       0.020
 PFF      plan-3    HD2       0.020
 PFF      plan-3    HE1       0.020
 PFF      plan-3    HE2       0.020
 PFF      plan-3    F         0.020
# ------------------------------------------------------
