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
YOF      YOF '3-FLUOROTYROSINE                    ' peptide            23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YOF
#
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
 YOF           N      N    NH2       0.000      0.000    0.000    0.000
 YOF           HN1    H    H         0.000      0.974   -0.109    0.256
 YOF           HN2    H    H         0.000     -0.236    0.325   -0.930
 YOF           CA     C    CH1       0.000     -1.060   -0.310    0.968
 YOF           HA     H    H         0.000     -1.609    0.608    1.218
 YOF           CB     C    CH2       0.000     -2.024   -1.330    0.358
 YOF           HB2    H    H         0.000     -2.810   -1.562    1.079
 YOF           HB3    H    H         0.000     -1.477   -2.242    0.111
 YOF           CG     C    CR6       0.000     -2.638   -0.757   -0.891
 YOF           CD2    C    CR16      0.000     -2.023   -0.953   -2.114
 YOF           HD2    H    H         0.000     -1.100   -1.517   -2.172
 YOF           CE2    C    CR16      0.000     -2.584   -0.430   -3.263
 YOF           HE2    H    H         0.000     -2.101   -0.584   -4.220
 YOF           CZ     C    CR6       0.000     -3.765    0.293   -3.190
 YOF           OH     O    OH1       0.000     -4.318    0.809   -4.320
 YOF           HH     H    H         0.000     -4.927    0.163   -4.704
 YOF           CE1    C    CR6       0.000     -4.381    0.489   -1.962
 YOF           CD1    C    CR16      0.000     -3.818   -0.041   -0.815
 YOF           HD1    H    H         0.000     -4.302    0.104    0.143
 YOF           F      F    F         0.000     -5.531    1.192   -1.888
 YOF           C      C    C         0.000     -0.446   -0.884    2.218
 YOF           O      O    OC       -0.500      0.620   -1.536    2.151
 YOF           OXT    O    OC       -0.500     -1.002   -0.707    3.325
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
 YOF      N      n/a    CA     START
 YOF      HN1    N      .      .
 YOF      HN2    N      .      .
 YOF      CA     N      C      .
 YOF      HA     CA     .      .
 YOF      CB     CA     CG     .
 YOF      HB2    CB     .      .
 YOF      HB3    CB     .      .
 YOF      CG     CB     CD2    .
 YOF      CD2    CG     CE2    .
 YOF      HD2    CD2    .      .
 YOF      CE2    CD2    CZ     .
 YOF      HE2    CE2    .      .
 YOF      CZ     CE2    CE1    .
 YOF      OH     CZ     HH     .
 YOF      HH     OH     .      .
 YOF      CE1    CZ     F      .
 YOF      CD1    CE1    HD1    .
 YOF      HD1    CD1    .      .
 YOF      F      CE1    .      .
 YOF      C      CA     .      END
 YOF      O      C      .      .
 YOF      OXT    C      .      .
 YOF      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
 YOF      CA     N         single      1.450    0.020
 YOF      C      CA        single      1.500    0.020
 YOF      CB     CA        single      1.524    0.020
 YOF      HA     CA        single      1.099    0.020
 YOF      O      C         deloc       1.250    0.020
 YOF      OXT    C         deloc       1.250    0.020
 YOF      CG     CB        single      1.511    0.020
 YOF      HB2    CB        single      1.092    0.020
 YOF      HB3    CB        single      1.092    0.020
 YOF      CG     CD1       double      1.390    0.020
 YOF      CD2    CG        single      1.390    0.020
 YOF      CD1    CE1       single      1.390    0.020
 YOF      HD1    CD1       single      1.083    0.020
 YOF      CE2    CD2       double      1.390    0.020
 YOF      HD2    CD2       single      1.083    0.020
 YOF      CE1    CZ        double      1.487    0.020
 YOF      F      CE1       single      1.345    0.020
 YOF      CZ     CE2       single      1.390    0.020
 YOF      HE2    CE2       single      1.083    0.020
 YOF      OH     CZ        single      1.362    0.020
 YOF      HH     OH        single      0.967    0.020
 YOF      HN1    N         single      1.010    0.020
 YOF      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
 YOF      HN1    N      HN2     120.000    3.000
 YOF      HN1    N      CA      120.000    3.000
 YOF      HN2    N      CA      120.000    3.000
 YOF      N      CA     HA      109.470    3.000
 YOF      N      CA     CB      109.470    3.000
 YOF      N      CA     C       109.470    3.000
 YOF      HA     CA     CB      108.340    3.000
 YOF      HA     CA     C       108.810    3.000
 YOF      CB     CA     C       109.470    3.000
 YOF      CA     CB     HB2     109.470    3.000
 YOF      CA     CB     HB3     109.470    3.000
 YOF      CA     CB     CG      109.470    3.000
 YOF      HB2    CB     HB3     107.900    3.000
 YOF      HB2    CB     CG      109.470    3.000
 YOF      HB3    CB     CG      109.470    3.000
 YOF      CB     CG     CD2     120.000    3.000
 YOF      CB     CG     CD1     120.000    3.000
 YOF      CD2    CG     CD1     120.000    3.000
 YOF      CG     CD2    HD2     120.000    3.000
 YOF      CG     CD2    CE2     120.000    3.000
 YOF      HD2    CD2    CE2     120.000    3.000
 YOF      CD2    CE2    HE2     120.000    3.000
 YOF      CD2    CE2    CZ      120.000    3.000
 YOF      HE2    CE2    CZ      120.000    3.000
 YOF      CE2    CZ     OH      120.000    3.000
 YOF      CE2    CZ     CE1     120.000    3.000
 YOF      OH     CZ     CE1     120.000    3.000
 YOF      CZ     OH     HH      109.470    3.000
 YOF      CZ     CE1    CD1     120.000    3.000
 YOF      CZ     CE1    F       120.000    3.000
 YOF      CD1    CE1    F       120.000    3.000
 YOF      CE1    CD1    HD1     120.000    3.000
 YOF      CE1    CD1    CG      120.000    3.000
 YOF      HD1    CD1    CG      120.000    3.000
 YOF      CA     C      O       118.500    3.000
 YOF      CA     C      OXT     118.500    3.000
 YOF      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
 YOF      var_1    HN2    N      CA     C        175.000   20.000   1
 YOF      var_2    N      CA     CB     CG       -60.056   20.000   3
 YOF      var_3    CA     CB     CG     CD2       90.004   20.000   2
 YOF      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 YOF      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 YOF      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 YOF      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 YOF      var_4    CE2    CZ     OH     HH        90.083   20.000   1
 YOF      CONST_5  CE2    CZ     CE1    F        180.000    0.000   0
 YOF      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
 YOF      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
 YOF      plan-1    N         0.020
 YOF      plan-1    CA        0.020
 YOF      plan-1    HN1       0.020
 YOF      plan-1    HN2       0.020
 YOF      plan-2    C         0.020
 YOF      plan-2    CA        0.020
 YOF      plan-2    O         0.020
 YOF      plan-2    OXT       0.020
 YOF      plan-3    CG        0.020
 YOF      plan-3    CB        0.020
 YOF      plan-3    CD1       0.020
 YOF      plan-3    CD2       0.020
 YOF      plan-3    CE1       0.020
 YOF      plan-3    CE2       0.020
 YOF      plan-3    CZ        0.020
 YOF      plan-3    HD1       0.020
 YOF      plan-3    HD2       0.020
 YOF      plan-3    F         0.020
 YOF      plan-3    HE2       0.020
 YOF      plan-3    OH        0.020
# ------------------------------------------------------
