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
FLT      FLT 'FLUOROMALONYL TYROSINE              ' peptide            30  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FLT
#
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
 FLT           N      N    NH2       0.000      0.000    0.000    0.000
 FLT           HN1    H    H         0.000      0.940    0.378    0.010
 FLT           HN2    H    H         0.000     -0.706    0.438   -0.581
 FLT           CA     C    CH1       0.000     -0.336   -1.171    0.820
 FLT           HA1    H    H         0.000     -1.066   -0.881    1.589
 FLT           CB     C    CH2       0.000     -0.938   -2.261   -0.068
 FLT           HB2    H    H         0.000     -1.188   -3.130    0.544
 FLT           HB3    H    H         0.000     -0.212   -2.550   -0.830
 FLT           CG     C    CR6       0.000     -2.185   -1.737   -0.732
 FLT           CD2    C    CR16      0.000     -3.412   -1.893   -0.116
 FLT           HD2    H    H         0.000     -3.477   -2.397    0.840
 FLT           CE2    C    CR16      0.000     -4.555   -1.408   -0.720
 FLT           HE2    H    H         0.000     -5.515   -1.523   -0.232
 FLT           CZ     C    CR6       0.000     -4.474   -0.774   -1.950
 FLT           CE1    C    CR16      0.000     -3.242   -0.624   -2.569
 FLT           HE1    H    H         0.000     -3.175   -0.130   -3.530
 FLT           CD1    C    CR16      0.000     -2.101   -1.105   -1.959
 FLT           HD1    H    H         0.000     -1.139   -0.987   -2.443
 FLT           OH     O    O2        0.000     -5.599   -0.302   -2.548
 FLT           C1     C    CT        0.000     -5.730    1.066   -2.159
 FLT           F1     F    F         0.000     -4.552    1.755   -2.472
 FLT           C3     C    C         0.000     -5.978    1.145   -0.676
 FLT           O2     O    OC       -0.500     -5.138    1.693    0.071
 FLT           O1     O    OC       -0.500     -7.026    0.663   -0.191
 FLT           C2     C    C         0.000     -6.887    1.689   -2.897
 FLT           O3     O    OC       -0.500     -7.179    2.890   -2.703
 FLT           O4     O    OC       -0.500     -7.556    1.006   -3.703
 FLT           C      C    C         0.000      0.911   -1.695    1.484
 FLT           O      O    OC       -0.500      2.021   -1.559    0.925
 FLT           OXT    O    OC       -0.500      0.836   -2.266    2.595
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
 FLT      N      n/a    CA     START
 FLT      HN1    N      .      .
 FLT      HN2    N      .      .
 FLT      CA     N      C      .
 FLT      HA1    CA     .      .
 FLT      CB     CA     CG     .
 FLT      HB2    CB     .      .
 FLT      HB3    CB     .      .
 FLT      CG     CB     CD2    .
 FLT      CD2    CG     CE2    .
 FLT      HD2    CD2    .      .
 FLT      CE2    CD2    CZ     .
 FLT      HE2    CE2    .      .
 FLT      CZ     CE2    OH     .
 FLT      CE1    CZ     CD1    .
 FLT      HE1    CE1    .      .
 FLT      CD1    CE1    HD1    .
 FLT      HD1    CD1    .      .
 FLT      OH     CZ     C1     .
 FLT      C1     OH     C2     .
 FLT      F1     C1     .      .
 FLT      C3     C1     O1     .
 FLT      O2     C3     .      .
 FLT      O1     C3     .      .
 FLT      C2     C1     O4     .
 FLT      O3     C2     .      .
 FLT      O4     C2     .      .
 FLT      C      CA     .      END
 FLT      O      C      .      .
 FLT      OXT    C      .      .
 FLT      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
 FLT      CA     N         single      1.450    0.020
 FLT      CB     CA        single      1.524    0.020
 FLT      C      CA        single      1.500    0.020
 FLT      HA1    CA        single      1.099    0.020
 FLT      CG     CB        single      1.511    0.020
 FLT      HB2    CB        single      1.092    0.020
 FLT      HB3    CB        single      1.092    0.020
 FLT      CG     CD1       double      1.390    0.020
 FLT      CD2    CG        single      1.390    0.020
 FLT      CD1    CE1       single      1.390    0.020
 FLT      HD1    CD1       single      1.083    0.020
 FLT      CE1    CZ        double      1.390    0.020
 FLT      HE1    CE1       single      1.083    0.020
 FLT      CE2    CD2       double      1.390    0.020
 FLT      HD2    CD2       single      1.083    0.020
 FLT      CZ     CE2       single      1.390    0.020
 FLT      HE2    CE2       single      1.083    0.020
 FLT      OH     CZ        single      1.370    0.020
 FLT      C1     OH        single      1.426    0.020
 FLT      C2     C1        single      1.507    0.020
 FLT      F1     C1        single      1.320    0.020
 FLT      C3     C1        single      1.507    0.020
 FLT      O3     C2        deloc       1.250    0.020
 FLT      O4     C2        deloc       1.250    0.020
 FLT      O1     C3        deloc       1.250    0.020
 FLT      O2     C3        deloc       1.250    0.020
 FLT      O      C         deloc       1.250    0.020
 FLT      OXT    C         deloc       1.250    0.020
 FLT      HN1    N         single      1.010    0.020
 FLT      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
 FLT      HN1    N      HN2     120.000    3.000
 FLT      HN1    N      CA      120.000    3.000
 FLT      HN2    N      CA      120.000    3.000
 FLT      N      CA     HA1     109.470    3.000
 FLT      N      CA     CB      109.470    3.000
 FLT      N      CA     C       109.470    3.000
 FLT      HA1    CA     CB      108.340    3.000
 FLT      HA1    CA     C       108.810    3.000
 FLT      CB     CA     C       109.470    3.000
 FLT      CA     CB     HB2     109.470    3.000
 FLT      CA     CB     HB3     109.470    3.000
 FLT      CA     CB     CG      109.470    3.000
 FLT      HB2    CB     HB3     107.900    3.000
 FLT      HB2    CB     CG      109.470    3.000
 FLT      HB3    CB     CG      109.470    3.000
 FLT      CB     CG     CD2     120.000    3.000
 FLT      CB     CG     CD1     120.000    3.000
 FLT      CD2    CG     CD1     120.000    3.000
 FLT      CG     CD2    HD2     120.000    3.000
 FLT      CG     CD2    CE2     120.000    3.000
 FLT      HD2    CD2    CE2     120.000    3.000
 FLT      CD2    CE2    HE2     120.000    3.000
 FLT      CD2    CE2    CZ      120.000    3.000
 FLT      HE2    CE2    CZ      120.000    3.000
 FLT      CE2    CZ     CE1     120.000    3.000
 FLT      CE2    CZ     OH      120.000    3.000
 FLT      CE1    CZ     OH      120.000    3.000
 FLT      CZ     CE1    HE1     120.000    3.000
 FLT      CZ     CE1    CD1     120.000    3.000
 FLT      HE1    CE1    CD1     120.000    3.000
 FLT      CE1    CD1    HD1     120.000    3.000
 FLT      CE1    CD1    CG      120.000    3.000
 FLT      HD1    CD1    CG      120.000    3.000
 FLT      CZ     OH     C1      120.000    3.000
 FLT      OH     C1     F1      109.500    3.000
 FLT      OH     C1     C3      109.470    3.000
 FLT      OH     C1     C2      109.470    3.000
 FLT      F1     C1     C3      109.470    3.000
 FLT      F1     C1     C2      109.470    3.000
 FLT      C3     C1     C2      109.500    3.000
 FLT      C1     C3     O2      118.500    3.000
 FLT      C1     C3     O1      118.500    3.000
 FLT      O2     C3     O1      123.000    3.000
 FLT      C1     C2     O3      118.500    3.000
 FLT      C1     C2     O4      118.500    3.000
 FLT      O3     C2     O4      123.000    3.000
 FLT      CA     C      O       118.500    3.000
 FLT      CA     C      OXT     118.500    3.000
 FLT      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
 FLT      var_1    HN2    N      CA     C        175.000   20.000   1
 FLT      var_2    N      CA     CB     CG       -59.913   20.000   3
 FLT      var_3    CA     CB     CG     CD2      -90.360   20.000   2
 FLT      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 FLT      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 FLT      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 FLT      CONST_4  CD2    CE2    CZ     OH       180.000    0.000   0
 FLT      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 FLT      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 FLT      var_4    CE2    CZ     OH     C1        93.186   20.000   1
 FLT      var_5    CZ     OH     C1     C2       174.547   20.000   1
 FLT      var_6    OH     C1     C3     O1       -64.372   20.000   1
 FLT      var_7    OH     C1     C2     O4         0.029   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
 FLT      chir_01  CA     N      CB     C         negativ
 FLT      chir_02  C1     OH     C2     F1        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
 FLT      plan-1    N         0.020
 FLT      plan-1    CA        0.020
 FLT      plan-1    HN1       0.020
 FLT      plan-1    HN2       0.020
 FLT      plan-2    CG        0.020
 FLT      plan-2    CB        0.020
 FLT      plan-2    CD1       0.020
 FLT      plan-2    CD2       0.020
 FLT      plan-2    CE1       0.020
 FLT      plan-2    CE2       0.020
 FLT      plan-2    CZ        0.020
 FLT      plan-2    HD1       0.020
 FLT      plan-2    HE1       0.020
 FLT      plan-2    HD2       0.020
 FLT      plan-2    HE2       0.020
 FLT      plan-2    OH        0.020
 FLT      plan-3    C2        0.020
 FLT      plan-3    C1        0.020
 FLT      plan-3    O3        0.020
 FLT      plan-3    O4        0.020
 FLT      plan-4    C3        0.020
 FLT      plan-4    C1        0.020
 FLT      plan-4    O1        0.020
 FLT      plan-4    O2        0.020
 FLT      plan-5    C         0.020
 FLT      plan-5    CA        0.020
 FLT      plan-5    O         0.020
 FLT      plan-5    OXT       0.020
# ------------------------------------------------------
