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
PF5      PF5 '2,3,4,5,6-PENTAFLUORO-L-PHENYLALANIN' peptide            22  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PF5
#
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
 PF5           N      N    NH2       0.000      0.000    0.000    0.000
 PF5           HN1    H    H         0.000      0.040   -0.983   -0.222
 PF5           HN2    H    H         0.000     -0.851    0.521   -0.148
 PF5           CA     C    CH1       0.000      1.164    0.663    0.531
 PF5           HA     H    H         0.000      1.513    1.392   -0.213
 PF5           CB     C    CH2       0.000      0.828    1.420    1.822
 PF5           HB2    H    H         0.000      0.822    0.695    2.639
 PF5           HB3    H    H         0.000     -0.171    1.845    1.706
 PF5           CG     C    CR6       0.000      1.813    2.522    2.132
 PF5           CD2    C    CR6       0.000      2.928    2.240    2.903
 PF5           FD2    F    F         0.000      3.146    1.005    3.379
 PF5           CE2    C    CR6       0.000      3.838    3.258    3.190
 PF5           FE2    F    F         0.000      4.920    2.999    3.935
 PF5           CZ     C    CR6       0.000      3.620    4.546    2.700
 PF5           FZ     F    F         0.000      4.492    5.523    2.975
 PF5           CE1    C    CR6       0.000      2.492    4.815    1.925
 PF5           FE1    F    F         0.000      2.282    6.051    1.455
 PF5           CD1    C    CR6       0.000      1.582    3.798    1.638
 PF5           FD1    F    F         0.000      0.501    4.066    0.893
 PF5           C      C    C         0.000      2.290   -0.328    0.789
 PF5           O      O    OC       -0.500      2.090   -1.502    1.170
 PF5           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
 PF5      N      n/a    CA     START
 PF5      HN1    N      .      .
 PF5      HN2    N      .      .
 PF5      CA     N      C      .
 PF5      HA     CA     .      .
 PF5      CB     CA     CG     .
 PF5      HB2    CB     .      .
 PF5      HB3    CB     .      .
 PF5      CG     CB     CD2    .
 PF5      CD2    CG     CE2    .
 PF5      FD2    CD2    .      .
 PF5      CE2    CD2    CZ     .
 PF5      FE2    CE2    .      .
 PF5      CZ     CE2    CE1    .
 PF5      FZ     CZ     .      .
 PF5      CE1    CZ     CD1    .
 PF5      FE1    CE1    .      .
 PF5      CD1    CE1    FD1    .
 PF5      FD1    CD1    .      .
 PF5      C      CA     .      END
 PF5      O      C      .      .
 PF5      OXT    C      .      .
 PF5      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
 PF5      CA     N         single      1.450    0.020
 PF5      C      CA        single      1.500    0.020
 PF5      CB     CA        single      1.524    0.020
 PF5      HA     CA        single      1.099    0.020
 PF5      CG     CB        single      1.511    0.020
 PF5      HB2    CB        single      1.092    0.020
 PF5      HB3    CB        single      1.092    0.020
 PF5      CD2    CG        single      1.487    0.020
 PF5      CG     CD1       double      1.487    0.020
 PF5      CD1    CE1       single      1.487    0.020
 PF5      FD1    CD1       single      1.345    0.020
 PF5      FD2    CD2       single      1.345    0.020
 PF5      CE2    CD2       double      1.487    0.020
 PF5      CE1    CZ        double      1.487    0.020
 PF5      FE1    CE1       single      1.345    0.020
 PF5      FE2    CE2       single      1.345    0.020
 PF5      CZ     CE2       single      1.487    0.020
 PF5      FZ     CZ        single      1.345    0.020
 PF5      O      C         deloc       1.250    0.020
 PF5      OXT    C         deloc       1.250    0.020
 PF5      HN1    N         single      1.010    0.020
 PF5      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
 PF5      HN1    N      HN2     120.000    3.000
 PF5      HN1    N      CA      120.000    3.000
 PF5      HN2    N      CA      120.000    3.000
 PF5      N      CA     HA      109.470    3.000
 PF5      N      CA     CB      109.470    3.000
 PF5      N      CA     C       109.470    3.000
 PF5      HA     CA     CB      108.340    3.000
 PF5      HA     CA     C       108.810    3.000
 PF5      CB     CA     C       109.470    3.000
 PF5      CA     CB     HB2     109.470    3.000
 PF5      CA     CB     HB3     109.470    3.000
 PF5      CA     CB     CG      109.470    3.000
 PF5      HB2    CB     HB3     107.900    3.000
 PF5      HB2    CB     CG      109.470    3.000
 PF5      HB3    CB     CG      109.470    3.000
 PF5      CB     CG     CD2     120.000    3.000
 PF5      CB     CG     CD1     120.000    3.000
 PF5      CD2    CG     CD1     120.000    3.000
 PF5      CG     CD2    FD2     120.000    3.000
 PF5      CG     CD2    CE2     120.000    3.000
 PF5      FD2    CD2    CE2     120.000    3.000
 PF5      CD2    CE2    FE2     120.000    3.000
 PF5      CD2    CE2    CZ      120.000    3.000
 PF5      FE2    CE2    CZ      120.000    3.000
 PF5      CE2    CZ     FZ      120.000    3.000
 PF5      CE2    CZ     CE1     120.000    3.000
 PF5      FZ     CZ     CE1     120.000    3.000
 PF5      CZ     CE1    FE1     120.000    3.000
 PF5      CZ     CE1    CD1     120.000    3.000
 PF5      FE1    CE1    CD1     120.000    3.000
 PF5      CE1    CD1    FD1     120.000    3.000
 PF5      CE1    CD1    CG      120.000    3.000
 PF5      FD1    CD1    CG      120.000    3.000
 PF5      CA     C      O       118.500    3.000
 PF5      CA     C      OXT     118.500    3.000
 PF5      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
 PF5      var_1    HN2    N      CA     C        175.000   20.000   1
 PF5      var_2    N      CA     CB     CG      -158.204   20.000   3
 PF5      var_3    CA     CB     CG     CD2      -89.998   20.000   2
 PF5      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PF5      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PF5      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PF5      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PF5      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PF5      CONST_6  CZ     CE1    CD1    FD1      180.000    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
 PF5      chir_01  CA     N      CB     C         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
 PF5      plan-1    N         0.020
 PF5      plan-1    CA        0.020
 PF5      plan-1    HN1       0.020
 PF5      plan-1    HN2       0.020
 PF5      plan-2    CG        0.020
 PF5      plan-2    CB        0.020
 PF5      plan-2    CD1       0.020
 PF5      plan-2    CD2       0.020
 PF5      plan-2    CE1       0.020
 PF5      plan-2    CE2       0.020
 PF5      plan-2    CZ        0.020
 PF5      plan-2    FD1       0.020
 PF5      plan-2    FD2       0.020
 PF5      plan-2    FE1       0.020
 PF5      plan-2    FE2       0.020
 PF5      plan-2    FZ        0.020
 PF5      plan-3    C         0.020
 PF5      plan-3    CA        0.020
 PF5      plan-3    O         0.020
 PF5      plan-3    OXT       0.020
# ------------------------------------------------------
