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
FTY      FTY 'DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROS' peptide            30  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FTY
#
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
 FTY           N      N    NH2       0.000      0.000    0.000    0.000
 FTY           HN1    H    H         0.000      0.982   -0.235   -0.091
 FTY           HN2    H    H         0.000     -0.548    0.177   -0.834
 FTY           CA     C    CH1       0.000     -0.622    0.082    1.328
 FTY           HA     H    H         0.000     -0.938    1.117    1.521
 FTY           CB     C    CH2       0.000     -1.842   -0.839    1.376
 FTY           HB2    H    H         0.000     -2.304   -0.779    2.364
 FTY           HB3    H    H         0.000     -1.528   -1.867    1.184
 FTY           CG     C    CR6       0.000     -2.837   -0.413    0.328
 FTY           CD2    C    CR16      0.000     -3.817    0.510    0.640
 FTY           HD2    H    H         0.000     -3.873    0.924    1.639
 FTY           CE2    C    CR16      0.000     -4.727    0.903   -0.323
 FTY           HE2    H    H         0.000     -5.491    1.631   -0.081
 FTY           CZ     C    CR6       0.000     -4.662    0.369   -1.595
 FTY           CE1    C    CR16      0.000     -3.684   -0.558   -1.906
 FTY           HE1    H    H         0.000     -3.632   -0.977   -2.903
 FTY           CD1    C    CR16      0.000     -2.773   -0.948   -0.944
 FTY           HD1    H    H         0.000     -2.007   -1.675   -1.187
 FTY           C1     C    CT        0.000     -5.655    0.795   -2.644
 FTY           F1     F    F         0.000     -6.046    2.118   -2.405
 FTY           F2     F    F         0.000     -5.066    0.704   -3.910
 FTY           P      P    P         0.000     -7.117   -0.290   -2.575
 FTY           O2P    O    OH1       0.000     -6.653   -1.824   -2.739
 FTY           HO2P   H    H         0.000     -7.312   -2.532   -2.725
 FTY           O3P    O    OH1       0.000     -7.858   -0.103   -1.159
 FTY           HO3P   H    H         0.000     -7.388   -0.298   -0.338
 FTY           O1P    O    O         0.000     -8.047    0.064   -3.670
 FTY           C      C    C         0.000      0.373   -0.343    2.376
 FTY           O      O    OC       -0.500      1.257   -1.182    2.095
 FTY           OXT    O    OC       -0.500      0.314    0.141    3.528
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
 FTY      N      n/a    CA     START
 FTY      HN1    N      .      .
 FTY      HN2    N      .      .
 FTY      CA     N      C      .
 FTY      HA     CA     .      .
 FTY      CB     CA     CG     .
 FTY      HB2    CB     .      .
 FTY      HB3    CB     .      .
 FTY      CG     CB     CD2    .
 FTY      CD2    CG     CE2    .
 FTY      HD2    CD2    .      .
 FTY      CE2    CD2    CZ     .
 FTY      HE2    CE2    .      .
 FTY      CZ     CE2    C1     .
 FTY      CE1    CZ     CD1    .
 FTY      HE1    CE1    .      .
 FTY      CD1    CE1    HD1    .
 FTY      HD1    CD1    .      .
 FTY      C1     CZ     P      .
 FTY      F1     C1     .      .
 FTY      F2     C1     .      .
 FTY      P      C1     O1P    .
 FTY      O2P    P      HO2P   .
 FTY      HO2P   O2P    .      .
 FTY      O3P    P      HO3P   .
 FTY      HO3P   O3P    .      .
 FTY      O1P    P      .      .
 FTY      C      CA     .      END
 FTY      O      C      .      .
 FTY      OXT    C      .      .
 FTY      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
 FTY      CA     N         single      1.450    0.020
 FTY      C      CA        single      1.500    0.020
 FTY      CB     CA        single      1.524    0.020
 FTY      HA     CA        single      1.099    0.020
 FTY      O      C         deloc       1.250    0.020
 FTY      OXT    C         deloc       1.250    0.020
 FTY      CG     CB        single      1.511    0.020
 FTY      HB2    CB        single      1.092    0.020
 FTY      HB3    CB        single      1.092    0.020
 FTY      CG     CD1       double      1.390    0.020
 FTY      CD2    CG        single      1.390    0.020
 FTY      CD1    CE1       single      1.390    0.020
 FTY      HD1    CD1       single      1.083    0.020
 FTY      CE2    CD2       double      1.390    0.020
 FTY      HD2    CD2       single      1.083    0.020
 FTY      CE1    CZ        double      1.390    0.020
 FTY      HE1    CE1       single      1.083    0.020
 FTY      CZ     CE2       single      1.390    0.020
 FTY      HE2    CE2       single      1.083    0.020
 FTY      C1     CZ        single      1.500    0.020
 FTY      F1     C1        single      1.320    0.020
 FTY      F2     C1        single      1.320    0.020
 FTY      P      C1        single      1.812    0.020
 FTY      O1P    P         double      1.480    0.020
 FTY      O2P    P         single      1.610    0.020
 FTY      O3P    P         single      1.610    0.020
 FTY      HO2P   O2P       single      0.967    0.020
 FTY      HO3P   O3P       single      0.967    0.020
 FTY      HN1    N         single      1.010    0.020
 FTY      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
 FTY      HN1    N      HN2     120.000    3.000
 FTY      HN1    N      CA      120.000    3.000
 FTY      HN2    N      CA      120.000    3.000
 FTY      N      CA     HA      109.470    3.000
 FTY      N      CA     CB      109.470    3.000
 FTY      N      CA     C       109.470    3.000
 FTY      HA     CA     CB      108.340    3.000
 FTY      HA     CA     C       108.810    3.000
 FTY      CB     CA     C       109.470    3.000
 FTY      CA     CB     HB2     109.470    3.000
 FTY      CA     CB     HB3     109.470    3.000
 FTY      CA     CB     CG      109.470    3.000
 FTY      HB2    CB     HB3     107.900    3.000
 FTY      HB2    CB     CG      109.470    3.000
 FTY      HB3    CB     CG      109.470    3.000
 FTY      CB     CG     CD2     120.000    3.000
 FTY      CB     CG     CD1     120.000    3.000
 FTY      CD2    CG     CD1     120.000    3.000
 FTY      CG     CD2    HD2     120.000    3.000
 FTY      CG     CD2    CE2     120.000    3.000
 FTY      HD2    CD2    CE2     120.000    3.000
 FTY      CD2    CE2    HE2     120.000    3.000
 FTY      CD2    CE2    CZ      120.000    3.000
 FTY      HE2    CE2    CZ      120.000    3.000
 FTY      CE2    CZ     CE1     120.000    3.000
 FTY      CE2    CZ     C1      120.000    3.000
 FTY      CE1    CZ     C1      120.000    3.000
 FTY      CZ     CE1    HE1     120.000    3.000
 FTY      CZ     CE1    CD1     120.000    3.000
 FTY      HE1    CE1    CD1     120.000    3.000
 FTY      CE1    CD1    HD1     120.000    3.000
 FTY      CE1    CD1    CG      120.000    3.000
 FTY      HD1    CD1    CG      120.000    3.000
 FTY      CZ     C1     F1      109.470    3.000
 FTY      CZ     C1     F2      109.470    3.000
 FTY      CZ     C1     P       109.500    3.000
 FTY      F1     C1     F2      109.470    3.000
 FTY      F1     C1     P       109.500    3.000
 FTY      F2     C1     P       109.500    3.000
 FTY      C1     P      O3P     109.500    3.000
 FTY      C1     P      O2P     109.500    3.000
 FTY      C1     P      O1P     109.500    3.000
 FTY      O3P    P      O2P     109.500    3.000
 FTY      O3P    P      O1P     109.500    3.000
 FTY      O2P    P      O1P     109.500    3.000
 FTY      P      O3P    HO3P    120.000    3.000
 FTY      P      O2P    HO2P    120.000    3.000
 FTY      CA     C      O       118.500    3.000
 FTY      CA     C      OXT     118.500    3.000
 FTY      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
 FTY      var_1    HN2    N      CA     C        175.000   20.000   1
 FTY      var_2    N      CA     CB     CG       -60.009   20.000   3
 FTY      var_3    CA     CB     CG     CD2      -90.222   20.000   2
 FTY      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 FTY      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 FTY      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 FTY      CONST_4  CD2    CE2    CZ     C1       180.000    0.000   0
 FTY      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 FTY      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 FTY      var_4    CE2    CZ     C1     P        -89.353   20.000   1
 FTY      var_5    CZ     C1     P      O1P     -175.813   20.000   1
 FTY      var_6    C1     P      O3P    HO3P     -60.313   20.000   1
 FTY      var_7    C1     P      O2P    HO2P    -179.958   20.000   1
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
 FTY      chir_01  CA     N      C      CB        positiv
 FTY      chir_02  C1     CZ     F1     F2        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
 FTY      plan-1    N         0.020
 FTY      plan-1    CA        0.020
 FTY      plan-1    HN1       0.020
 FTY      plan-1    HN2       0.020
 FTY      plan-2    C         0.020
 FTY      plan-2    CA        0.020
 FTY      plan-2    O         0.020
 FTY      plan-2    OXT       0.020
 FTY      plan-3    CG        0.020
 FTY      plan-3    CB        0.020
 FTY      plan-3    CD1       0.020
 FTY      plan-3    CD2       0.020
 FTY      plan-3    CE1       0.020
 FTY      plan-3    CE2       0.020
 FTY      plan-3    CZ        0.020
 FTY      plan-3    HD1       0.020
 FTY      plan-3    HD2       0.020
 FTY      plan-3    HE1       0.020
 FTY      plan-3    HE2       0.020
 FTY      plan-3    C1        0.020
# ------------------------------------------------------
