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
FTR      FTR 'FLUOROTRYPTOPHANE                   ' peptide            26  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FTR
#
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
 FTR           N      N    NH2       0.000      0.000    0.000    0.000
 FTR           HN1    H    H         0.000      0.912   -0.041    0.439
 FTR           HN2    H    H         0.000     -0.073    0.285   -0.969
 FTR           CA     C    CH1       0.000     -1.204   -0.350    0.762
 FTR           HA     H    H         0.000     -1.841    0.539    0.869
 FTR           CB     C    CH2       0.000     -1.977   -1.444    0.023
 FTR           HB2    H    H         0.000     -2.872   -1.703    0.592
 FTR           HB3    H    H         0.000     -1.344   -2.328   -0.082
 FTR           CG     C    CR5       0.000     -2.374   -0.944   -1.342
 FTR           CD1    C    CR15      0.000     -1.659   -1.056   -2.472
 FTR           HD1    H    H         0.000     -0.688   -1.529   -2.549
 FTR           NE1    N    NR15      0.000     -2.339   -0.484   -3.512
 FTR           HNE1   H    H         0.000     -2.000   -0.439   -4.494
 FTR           CE2    C    CR56      0.000     -3.540    0.022   -3.065
 FTR           CZ2    C    CR16      0.000     -4.588    0.688   -3.689
 FTR           HZ2    H    H         0.000     -4.541    0.898   -4.751
 FTR           CH2    C    CR16      0.000     -5.687    1.081   -2.958
 FTR           HH2    H    H         0.000     -6.501    1.598   -3.450
 FTR           CZ3    C    CR6       0.000     -5.761    0.820   -1.595
 FTR           F      F    F         0.000     -6.845    1.214   -0.893
 FTR           CE3    C    CR16      0.000     -4.732    0.161   -0.957
 FTR           HE3    H    H         0.000     -4.791   -0.038    0.106
 FTR           CD2    C    CR56      0.000     -3.615   -0.247   -1.687
 FTR           C      C    C         0.000     -0.807   -0.851    2.127
 FTR           O      O    OC       -0.500      0.287   -1.437    2.284
 FTR           OXT    O    OC       -0.500     -1.570   -0.680    3.103
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
 FTR      N      n/a    CA     START
 FTR      HN1    N      .      .
 FTR      HN2    N      .      .
 FTR      CA     N      C      .
 FTR      HA     CA     .      .
 FTR      CB     CA     CG     .
 FTR      HB2    CB     .      .
 FTR      HB3    CB     .      .
 FTR      CG     CB     CD1    .
 FTR      CD1    CG     NE1    .
 FTR      HD1    CD1    .      .
 FTR      NE1    CD1    CE2    .
 FTR      HNE1   NE1    .      .
 FTR      CE2    NE1    CZ2    .
 FTR      CZ2    CE2    CH2    .
 FTR      HZ2    CZ2    .      .
 FTR      CH2    CZ2    CZ3    .
 FTR      HH2    CH2    .      .
 FTR      CZ3    CH2    CE3    .
 FTR      F      CZ3    .      .
 FTR      CE3    CZ3    CD2    .
 FTR      HE3    CE3    .      .
 FTR      CD2    CE3    .      .
 FTR      C      CA     .      END
 FTR      O      C      .      .
 FTR      OXT    C      .      .
 FTR      CG     CD2    .    ADD
 FTR      CD2    CE2    .    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
 FTR      CA     N         single      1.450    0.020
 FTR      CB     CA        single      1.524    0.020
 FTR      C      CA        single      1.500    0.020
 FTR      HA     CA        single      1.099    0.020
 FTR      CG     CB        single      1.510    0.020
 FTR      HB2    CB        single      1.092    0.020
 FTR      HB3    CB        single      1.092    0.020
 FTR      CG     CD2       single      1.490    0.020
 FTR      CD1    CG        double      1.387    0.020
 FTR      CD2    CE2       double      1.490    0.020
 FTR      CD2    CE3       single      1.390    0.020
 FTR      CE2    NE1       single      1.340    0.020
 FTR      CZ2    CE2       single      1.390    0.020
 FTR      CE3    CZ3       double      1.390    0.020
 FTR      HE3    CE3       single      1.083    0.020
 FTR      NE1    CD1       single      1.350    0.020
 FTR      HD1    CD1       single      1.083    0.020
 FTR      CH2    CZ2       double      1.390    0.020
 FTR      HZ2    CZ2       single      1.083    0.020
 FTR      F      CZ3       single      1.345    0.020
 FTR      CZ3    CH2       single      1.390    0.020
 FTR      HH2    CH2       single      1.083    0.020
 FTR      O      C         deloc       1.250    0.020
 FTR      OXT    C         deloc       1.250    0.020
 FTR      HN1    N         single      1.010    0.020
 FTR      HN2    N         single      1.010    0.020
 FTR      HNE1   NE1       single      1.040    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
 FTR      HN1    N      HN2     120.000    3.000
 FTR      HN1    N      CA      120.000    3.000
 FTR      HN2    N      CA      120.000    3.000
 FTR      N      CA     HA      109.470    3.000
 FTR      N      CA     CB      109.470    3.000
 FTR      N      CA     C       109.470    3.000
 FTR      HA     CA     CB      108.340    3.000
 FTR      HA     CA     C       108.810    3.000
 FTR      CB     CA     C       109.470    3.000
 FTR      CA     CB     HB2     109.470    3.000
 FTR      CA     CB     HB3     109.470    3.000
 FTR      CA     CB     CG      109.470    3.000
 FTR      HB2    CB     HB3     107.900    3.000
 FTR      HB2    CB     CG      109.470    3.000
 FTR      HB3    CB     CG      109.470    3.000
 FTR      CB     CG     CD1     126.000    3.000
 FTR      CB     CG     CD2     126.000    3.000
 FTR      CD1    CG     CD2     108.000    3.000
 FTR      CG     CD1    HD1     126.000    3.000
 FTR      CG     CD1    NE1     108.000    3.000
 FTR      HD1    CD1    NE1     126.000    3.000
 FTR      CD1    NE1    HNE1    126.000    3.000
 FTR      CD1    NE1    CE2     108.000    3.000
 FTR      HNE1   NE1    CE2     126.000    3.000
 FTR      NE1    CE2    CZ2     132.000    3.000
 FTR      NE1    CE2    CD2     108.000    3.000
 FTR      CZ2    CE2    CD2     120.000    3.000
 FTR      CE2    CZ2    HZ2     120.000    3.000
 FTR      CE2    CZ2    CH2     120.000    3.000
 FTR      HZ2    CZ2    CH2     120.000    3.000
 FTR      CZ2    CH2    HH2     120.000    3.000
 FTR      CZ2    CH2    CZ3     120.000    3.000
 FTR      HH2    CH2    CZ3     120.000    3.000
 FTR      CH2    CZ3    F       120.000    3.000
 FTR      CH2    CZ3    CE3     120.000    3.000
 FTR      F      CZ3    CE3     120.000    3.000
 FTR      CZ3    CE3    HE3     120.000    3.000
 FTR      CZ3    CE3    CD2     120.000    3.000
 FTR      HE3    CE3    CD2     120.000    3.000
 FTR      CE3    CD2    CG      126.000    3.000
 FTR      CE3    CD2    CE2     120.000    3.000
 FTR      CG     CD2    CE2     108.000    3.000
 FTR      CA     C      O       118.500    3.000
 FTR      CA     C      OXT     118.500    3.000
 FTR      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
 FTR      var_1    HN2    N      CA     C        175.000   20.000   1
 FTR      var_2    N      CA     CB     CG       -59.975   20.000   3
 FTR      var_3    CA     CB     CG     CD1       89.931   20.000   2
 FTR      CONST_1  CB     CG     CD2    CE3        0.000    0.000   0
 FTR      CONST_2  CB     CG     CD1    NE1      180.000    0.000   0
 FTR      CONST_3  CG     CD1    NE1    CE2        0.000    0.000   0
 FTR      CONST_4  CD1    NE1    CE2    CZ2      180.000    0.000   0
 FTR      CONST_5  NE1    CE2    CZ2    CH2      180.000    0.000   0
 FTR      CONST_6  CE2    CZ2    CH2    CZ3        0.000    0.000   0
 FTR      CONST_7  CZ2    CH2    CZ3    CE3        0.000    0.000   0
 FTR      CONST_8  CH2    CZ3    CE3    CD2        0.000    0.000   0
 FTR      CONST_9  CZ3    CE3    CD2    CG       180.000    0.000   0
 FTR      CONST_10 CE3    CD2    CE2    NE1      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
 FTR      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
 FTR      plan-1    N         0.020
 FTR      plan-1    CA        0.020
 FTR      plan-1    HN1       0.020
 FTR      plan-1    HN2       0.020
 FTR      plan-2    CG        0.020
 FTR      plan-2    CB        0.020
 FTR      plan-2    CD2       0.020
 FTR      plan-2    CD1       0.020
 FTR      plan-2    NE1       0.020
 FTR      plan-2    CE2       0.020
 FTR      plan-2    CE3       0.020
 FTR      plan-2    CZ2       0.020
 FTR      plan-2    CZ3       0.020
 FTR      plan-2    CH2       0.020
 FTR      plan-2    HE3       0.020
 FTR      plan-2    HD1       0.020
 FTR      plan-2    HNE1      0.020
 FTR      plan-2    HZ2       0.020
 FTR      plan-2    F         0.020
 FTR      plan-2    HH2       0.020
 FTR      plan-3    C         0.020
 FTR      plan-3    CA        0.020
 FTR      plan-3    O         0.020
 FTR      plan-3    OXT       0.020
# ------------------------------------------------------
