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
FKI      FKI '5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOI' non-polymer        17  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FKI
#
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
 FKI           OE2    O    OC       -0.500      0.000    0.000    0.000
 FKI           CD     C    C         0.000     -0.101   -0.477   -1.152
 FKI           OE1    O    OC       -0.500      0.827   -1.170   -1.626
 FKI           C      C    C         0.000     -1.326   -0.218   -1.960
 FKI           O      O    O         0.000     -1.423   -0.679   -3.072
 FKI           CA     C    CH1       0.000     -2.442    0.615   -1.390
 FKI           HA     H    H         0.000     -2.027    1.353   -0.689
 FKI           N      N    NH2       0.000     -3.138    1.313   -2.479
 FKI           H1     H    H         0.000     -2.783    1.264   -3.427
 FKI           H2     H    H         0.000     -3.978    1.848   -2.291
 FKI           CB     C    CH2       0.000     -3.430   -0.289   -0.651
 FKI           HB2    H    H         0.000     -2.912   -0.808    0.158
 FKI           HB1    H    H         0.000     -3.842   -1.022   -1.348
 FKI           CG     C    CH1       0.000     -4.564    0.559   -0.072
 FKI           HG     H    H         0.000     -5.084    1.082   -0.887
 FKI           F1     F    F         0.000     -5.468   -0.269    0.603
 FKI           F2     F    F         0.000     -4.035    1.498    0.820
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
 FKI      OE2    n/a    CD     START
 FKI      CD     OE2    C      .
 FKI      OE1    CD     .      .
 FKI      C      CD     CA     .
 FKI      O      C      .      .
 FKI      CA     C      CB     .
 FKI      HA     CA     .      .
 FKI      N      CA     H2     .
 FKI      H1     N      .      .
 FKI      H2     N      .      .
 FKI      CB     CA     CG     .
 FKI      HB2    CB     .      .
 FKI      HB1    CB     .      .
 FKI      CG     CB     F2     .
 FKI      HG     CG     .      .
 FKI      F1     CG     .      .
 FKI      F2     CG     .      END
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
 FKI      N      CA        single      1.450    0.020
 FKI      H2     N         single      1.010    0.020
 FKI      H1     N         single      1.010    0.020
 FKI      CA     C         single      1.500    0.020
 FKI      CB     CA        single      1.524    0.020
 FKI      HA     CA        single      1.099    0.020
 FKI      O      C         double      1.220    0.020
 FKI      C      CD        single      1.460    0.020
 FKI      CG     CB        single      1.524    0.020
 FKI      HB2    CB        single      1.092    0.020
 FKI      HB1    CB        single      1.092    0.020
 FKI      F1     CG        single      1.370    0.020
 FKI      F2     CG        single      1.370    0.020
 FKI      HG     CG        single      1.099    0.020
 FKI      OE1    CD        deloc       1.250    0.020
 FKI      CD     OE2       deloc       1.250    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
 FKI      OE2    CD     OE1     123.000    3.000
 FKI      OE2    CD     C       120.000    3.000
 FKI      OE1    CD     C       120.000    3.000
 FKI      CD     C      O       120.500    3.000
 FKI      CD     C      CA      120.000    3.000
 FKI      O      C      CA      120.500    3.000
 FKI      C      CA     HA      108.810    3.000
 FKI      C      CA     N       109.470    3.000
 FKI      C      CA     CB      109.470    3.000
 FKI      HA     CA     N       109.470    3.000
 FKI      HA     CA     CB      108.340    3.000
 FKI      N      CA     CB      109.470    3.000
 FKI      CA     N      H1      120.000    3.000
 FKI      CA     N      H2      120.000    3.000
 FKI      H1     N      H2      120.000    3.000
 FKI      CA     CB     HB2     109.470    3.000
 FKI      CA     CB     HB1     109.470    3.000
 FKI      CA     CB     CG      111.000    3.000
 FKI      HB2    CB     HB1     107.900    3.000
 FKI      HB2    CB     CG      109.470    3.000
 FKI      HB1    CB     CG      109.470    3.000
 FKI      CB     CG     HG      108.340    3.000
 FKI      CB     CG     F1      109.500    3.000
 FKI      CB     CG     F2      109.500    3.000
 FKI      HG     CG     F1      109.500    3.000
 FKI      HG     CG     F2      109.500    3.000
 FKI      F1     CG     F2      109.500    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
 FKI      var_1    OE2    CD     C      CA        -0.039   20.000   1
 FKI      var_2    CD     C      CA     CB       -89.961   20.000   3
 FKI      var_3    C      CA     N      H2       173.836   20.000   1
 FKI      var_4    C      CA     CB     CG       179.991   20.000   3
 FKI      var_5    CA     CB     CG     F2       -59.998   20.000   3
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
 FKI      chir_01  CA     N      C      CB        positiv
 FKI      chir_02  CG     CB     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
 FKI      plan-1    N         0.020
 FKI      plan-1    CA        0.020
 FKI      plan-1    H2        0.020
 FKI      plan-1    H1        0.020
 FKI      plan-2    C         0.020
 FKI      plan-2    CA        0.020
 FKI      plan-2    O         0.020
 FKI      plan-2    CD        0.020
 FKI      plan-3    CD        0.020
 FKI      plan-3    C         0.020
 FKI      plan-3    OE1       0.020
 FKI      plan-3    OE2       0.020
# ------------------------------------------------------
