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
FLA      FLA 'TRIFLUOROALANINE                    ' peptide            12   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FLA
#
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
 FLA           N      N    NH2       0.000      0.000    0.000    0.000
 FLA           HN1    H    H         0.000      0.434   -0.601   -0.691
 FLA           HN2    H    H         0.000      0.548    0.329    0.786
 FLA           CA     C    CH1       0.000     -1.410    0.391   -0.137
 FLA           HA     H    H         0.000     -1.490    1.487   -0.117
 FLA           CB     C    CT        0.000     -2.216   -0.200    1.019
 FLA           F1     F    F         0.000     -1.716    0.282    2.233
 FLA           F2     F    F         0.000     -3.559    0.171    0.889
 FLA           F3     F    F         0.000     -2.115   -1.595    0.994
 FLA           C      C    C         0.000     -1.949   -0.129   -1.445
 FLA           O      O    OC       -0.500     -1.489   -1.183   -1.937
 FLA           OXT    O    OC       -0.500     -2.858    0.494   -2.037
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
 FLA      N      n/a    CA     START
 FLA      HN1    N      .      .
 FLA      HN2    N      .      .
 FLA      CA     N      C      .
 FLA      HA     CA     .      .
 FLA      CB     CA     F3     .
 FLA      F1     CB     .      .
 FLA      F2     CB     .      .
 FLA      F3     CB     .      .
 FLA      C      CA     .      END
 FLA      O      C      .      .
 FLA      OXT    C      .      .
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
 FLA      CA     N         single      1.450    0.020
 FLA      C      CA        single      1.500    0.020
 FLA      CB     CA        single      1.524    0.020
 FLA      HA     CA        single      1.099    0.020
 FLA      O      C         deloc       1.250    0.020
 FLA      OXT    C         deloc       1.250    0.020
 FLA      F1     CB        single      1.320    0.020
 FLA      F2     CB        single      1.320    0.020
 FLA      F3     CB        single      1.320    0.020
 FLA      HN1    N         single      1.010    0.020
 FLA      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
 FLA      HN1    N      HN2     120.000    3.000
 FLA      HN1    N      CA      120.000    3.000
 FLA      HN2    N      CA      120.000    3.000
 FLA      N      CA     HA      109.470    3.000
 FLA      N      CA     CB      109.500    3.000
 FLA      N      CA     C       109.470    3.000
 FLA      HA     CA     CB      108.340    3.000
 FLA      HA     CA     C       108.810    3.000
 FLA      CB     CA     C       109.470    3.000
 FLA      CA     CB     F1      109.470    3.000
 FLA      CA     CB     F2      109.470    3.000
 FLA      CA     CB     F3      109.470    3.000
 FLA      F1     CB     F2      109.470    3.000
 FLA      F1     CB     F3      109.470    3.000
 FLA      F2     CB     F3      109.470    3.000
 FLA      CA     C      O       118.500    3.000
 FLA      CA     C      OXT     118.500    3.000
 FLA      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
 FLA      var_1    HN2    N      CA     C        175.000   20.000   1
 FLA      var_2    N      CA     CB     F3       -60.054   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
 FLA      chir_01  CA     N      C      CB        negativ
 FLA      chir_02  CB     CA     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
 FLA      plan-1    N         0.020
 FLA      plan-1    CA        0.020
 FLA      plan-1    HN1       0.020
 FLA      plan-1    HN2       0.020
 FLA      plan-2    C         0.020
 FLA      plan-2    CA        0.020
 FLA      plan-2    O         0.020
 FLA      plan-2    OXT       0.020
# ------------------------------------------------------
