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
FI4      FI4 '(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-d' non-polymer        46  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FI4
#
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
 FI4           CLAE   CL   CL        0.000      0.000    0.000    0.000
 FI4           CAV    C    CR6       0.000     -0.892   -0.823    1.241
 FI4           CAI    C    CR16      0.000     -0.317   -1.877    1.924
 FI4           HAI    H    H         0.000      0.692   -2.190    1.685
 FI4           CAF    C    CR16      0.000     -1.027   -2.533    2.913
 FI4           HAF    H    H         0.000     -0.574   -3.361    3.443
 FI4           CAG    C    CR16      0.000     -2.315   -2.135    3.228
 FI4           HAG    H    H         0.000     -2.864   -2.650    4.007
 FI4           CAJ    C    CR16      0.000     -2.900   -1.083    2.552
 FI4           HAJ    H    H         0.000     -3.908   -0.773    2.800
 FI4           CAY    C    CR6       0.000     -2.192   -0.422    1.551
 FI4           CBA    C    CR5       0.000     -2.815    0.708    0.821
 FI4           NAN    N    NRD5      0.000     -2.343    1.929    0.730
 FI4           NAR    N    NR15      0.000     -3.209    2.718   -0.034
 FI4           H16    H    H         0.000     -3.066    3.723   -0.258
 FI4           CBB    C    CR56      0.000     -4.270    1.965   -0.440
 FI4           NAP    N    NRD6      0.000     -5.360    2.204   -1.169
 FI4           CBC    C    CR56      0.000     -4.074    0.671    0.078
 FI4           CAZ    C    CR6       0.000     -5.039   -0.315   -0.190
 FI4           NAQ    N    NH1       0.000     -4.894   -1.599    0.300
 FI4           HNAQ   H    H         0.000     -4.056   -1.856    0.801
 FI4           CAM    C    CH2       0.000     -5.956   -2.586    0.095
 FI4           HAM    H    H         0.000     -6.118   -2.728   -0.976
 FI4           HAMA   H    H         0.000     -6.878   -2.228    0.557
 FI4           CBD    C    CH1       0.000     -5.546   -3.916    0.732
 FI4           HBD    H    H         0.000     -4.573   -4.229    0.330
 FI4           CAA    C    CH3       0.000     -6.597   -4.981    0.410
 FI4           HAAB   H    H         0.000     -6.670   -5.101   -0.640
 FI4           HAAA   H    H         0.000     -6.315   -5.902    0.851
 FI4           HAA    H    H         0.000     -7.537   -4.679    0.796
 FI4           OAB    O    OH1       0.000     -5.449   -3.755    2.148
 FI4           HOAB   H    H         0.000     -5.190   -4.596    2.549
 FI4           NAO    N    NRD6      0.000     -6.094    0.015   -0.927
 FI4           CAW    C    CR6       0.000     -6.239    1.246   -1.401
 FI4           OAS    O    O2        0.000     -7.332    1.532   -2.145
 FI4           CAX    C    CR6       0.000     -7.490    2.810   -2.585
 FI4           CAU    C    CR6       0.000     -6.890    3.216   -3.771
 FI4           FAD    F    F         0.000     -6.152    2.341   -4.488
 FI4           CAK    C    CR16      0.000     -8.243    3.710   -1.848
 FI4           HAK    H    H         0.000     -8.705    3.397   -0.920
 FI4           CAH    C    CR16      0.000     -8.406    5.006   -2.298
 FI4           HAH    H    H         0.000     -8.997    5.708   -1.723
 FI4           CAT    C    CR6       0.000     -7.814    5.409   -3.482
 FI4           FAC    F    F         0.000     -7.975    6.676   -3.920
 FI4           CAL    C    CR16      0.000     -7.056    4.514   -4.218
 FI4           HAL    H    H         0.000     -6.593    4.830   -5.145
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
 FI4      CLAE   n/a    CAV    START
 FI4      CAV    CLAE   CAI    .
 FI4      CAI    CAV    CAF    .
 FI4      HAI    CAI    .      .
 FI4      CAF    CAI    CAG    .
 FI4      HAF    CAF    .      .
 FI4      CAG    CAF    CAJ    .
 FI4      HAG    CAG    .      .
 FI4      CAJ    CAG    CAY    .
 FI4      HAJ    CAJ    .      .
 FI4      CAY    CAJ    CBA    .
 FI4      CBA    CAY    CBC    .
 FI4      NAN    CBA    NAR    .
 FI4      NAR    NAN    CBB    .
 FI4      H16    NAR    .      .
 FI4      CBB    NAR    NAP    .
 FI4      NAP    CBB    .      .
 FI4      CBC    CBA    CAZ    .
 FI4      CAZ    CBC    NAO    .
 FI4      NAQ    CAZ    CAM    .
 FI4      HNAQ   NAQ    .      .
 FI4      CAM    NAQ    CBD    .
 FI4      HAM    CAM    .      .
 FI4      HAMA   CAM    .      .
 FI4      CBD    CAM    OAB    .
 FI4      HBD    CBD    .      .
 FI4      CAA    CBD    HAA    .
 FI4      HAAB   CAA    .      .
 FI4      HAAA   CAA    .      .
 FI4      HAA    CAA    .      .
 FI4      OAB    CBD    HOAB   .
 FI4      HOAB   OAB    .      .
 FI4      NAO    CAZ    CAW    .
 FI4      CAW    NAO    OAS    .
 FI4      OAS    CAW    CAX    .
 FI4      CAX    OAS    CAK    .
 FI4      CAU    CAX    FAD    .
 FI4      FAD    CAU    .      .
 FI4      CAK    CAX    CAH    .
 FI4      HAK    CAK    .      .
 FI4      CAH    CAK    CAT    .
 FI4      HAH    CAH    .      .
 FI4      CAT    CAH    CAL    .
 FI4      FAC    CAT    .      .
 FI4      CAL    CAT    HAL    .
 FI4      HAL    CAL    .      END
 FI4      CAU    CAL    .    ADD
 FI4      CAW    NAP    .    ADD
 FI4      CBC    CBB    .    ADD
 FI4      CAY    CAV    .    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
 FI4      FAD    CAU       single      1.345    0.020
 FI4      CAU    CAL       double      1.390    0.020
 FI4      CAU    CAX       single      1.487    0.020
 FI4      CAL    CAT       single      1.390    0.020
 FI4      HAL    CAL       single      1.083    0.020
 FI4      FAC    CAT       single      1.345    0.020
 FI4      CAT    CAH       double      1.390    0.020
 FI4      CAH    CAK       single      1.390    0.020
 FI4      HAH    CAH       single      1.083    0.020
 FI4      CAK    CAX       double      1.390    0.020
 FI4      HAK    CAK       single      1.083    0.020
 FI4      CAX    OAS       single      1.370    0.020
 FI4      OAS    CAW       single      1.370    0.020
 FI4      CAW    NAP       double      1.350    0.020
 FI4      CAW    NAO       single      1.350    0.020
 FI4      NAP    CBB       single      1.355    0.020
 FI4      NAO    CAZ       double      1.350    0.020
 FI4      NAQ    CAZ       single      1.350    0.020
 FI4      CAZ    CBC       single      1.490    0.020
 FI4      CAM    NAQ       single      1.450    0.020
 FI4      HNAQ   NAQ       single      1.010    0.020
 FI4      CBD    CAM       single      1.524    0.020
 FI4      HAM    CAM       single      1.092    0.020
 FI4      HAMA   CAM       single      1.092    0.020
 FI4      OAB    CBD       single      1.432    0.020
 FI4      CAA    CBD       single      1.524    0.020
 FI4      HBD    CBD       single      1.099    0.020
 FI4      HOAB   OAB       single      0.967    0.020
 FI4      HAA    CAA       single      1.059    0.020
 FI4      HAAA   CAA       single      1.059    0.020
 FI4      HAAB   CAA       single      1.059    0.020
 FI4      CBC    CBB       double      1.490    0.020
 FI4      CBC    CBA       single      1.490    0.020
 FI4      CBB    NAR       single      1.340    0.020
 FI4      NAR    NAN       single      1.402    0.020
 FI4      NAN    CBA       double      1.350    0.020
 FI4      CBA    CAY       single      1.490    0.020
 FI4      CAY    CAV       double      1.487    0.020
 FI4      CAY    CAJ       single      1.390    0.020
 FI4      CAV    CLAE      single      1.795    0.020
 FI4      CAI    CAV       single      1.390    0.020
 FI4      CAJ    CAG       double      1.390    0.020
 FI4      HAJ    CAJ       single      1.083    0.020
 FI4      CAG    CAF       single      1.390    0.020
 FI4      HAG    CAG       single      1.083    0.020
 FI4      CAF    CAI       double      1.390    0.020
 FI4      HAF    CAF       single      1.083    0.020
 FI4      HAI    CAI       single      1.083    0.020
 FI4      H16    NAR       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
 FI4      CLAE   CAV    CAI     120.000    3.000
 FI4      CLAE   CAV    CAY     120.000    3.000
 FI4      CAI    CAV    CAY     120.000    3.000
 FI4      CAV    CAI    HAI     120.000    3.000
 FI4      CAV    CAI    CAF     120.000    3.000
 FI4      HAI    CAI    CAF     120.000    3.000
 FI4      CAI    CAF    HAF     120.000    3.000
 FI4      CAI    CAF    CAG     120.000    3.000
 FI4      HAF    CAF    CAG     120.000    3.000
 FI4      CAF    CAG    HAG     120.000    3.000
 FI4      CAF    CAG    CAJ     120.000    3.000
 FI4      HAG    CAG    CAJ     120.000    3.000
 FI4      CAG    CAJ    HAJ     120.000    3.000
 FI4      CAG    CAJ    CAY     120.000    3.000
 FI4      HAJ    CAJ    CAY     120.000    3.000
 FI4      CAJ    CAY    CBA     120.000    3.000
 FI4      CAJ    CAY    CAV     120.000    3.000
 FI4      CBA    CAY    CAV     120.000    3.000
 FI4      CAY    CBA    NAN     126.000    3.000
 FI4      CAY    CBA    CBC     126.000    3.000
 FI4      NAN    CBA    CBC     108.000    3.000
 FI4      CBA    NAN    NAR     108.000    3.000
 FI4      NAN    NAR    H16     108.000    3.000
 FI4      NAN    NAR    CBB     108.000    3.000
 FI4      H16    NAR    CBB     126.000    3.000
 FI4      NAR    CBB    NAP     132.000    3.000
 FI4      NAR    CBB    CBC     108.000    3.000
 FI4      NAP    CBB    CBC     120.000    3.000
 FI4      CBB    NAP    CAW     120.000    3.000
 FI4      CBA    CBC    CAZ     132.000    3.000
 FI4      CBA    CBC    CBB     108.000    3.000
 FI4      CAZ    CBC    CBB     120.000    3.000
 FI4      CBC    CAZ    NAQ     120.000    3.000
 FI4      CBC    CAZ    NAO     120.000    3.000
 FI4      NAQ    CAZ    NAO     120.000    3.000
 FI4      CAZ    NAQ    HNAQ    120.000    3.000
 FI4      CAZ    NAQ    CAM     120.000    3.000
 FI4      HNAQ   NAQ    CAM     118.500    3.000
 FI4      NAQ    CAM    HAM     109.470    3.000
 FI4      NAQ    CAM    HAMA    109.470    3.000
 FI4      NAQ    CAM    CBD     110.000    3.000
 FI4      HAM    CAM    HAMA    107.900    3.000
 FI4      HAM    CAM    CBD     109.470    3.000
 FI4      HAMA   CAM    CBD     109.470    3.000
 FI4      CAM    CBD    HBD     108.340    3.000
 FI4      CAM    CBD    CAA     111.000    3.000
 FI4      CAM    CBD    OAB     109.470    3.000
 FI4      HBD    CBD    CAA     108.340    3.000
 FI4      HBD    CBD    OAB     109.470    3.000
 FI4      CAA    CBD    OAB     109.470    3.000
 FI4      CBD    CAA    HAAB    109.470    3.000
 FI4      CBD    CAA    HAAA    109.470    3.000
 FI4      CBD    CAA    HAA     109.470    3.000
 FI4      HAAB   CAA    HAAA    109.470    3.000
 FI4      HAAB   CAA    HAA     109.470    3.000
 FI4      HAAA   CAA    HAA     109.470    3.000
 FI4      CBD    OAB    HOAB    109.470    3.000
 FI4      CAZ    NAO    CAW     120.000    3.000
 FI4      NAO    CAW    OAS     120.000    3.000
 FI4      NAO    CAW    NAP     120.000    3.000
 FI4      OAS    CAW    NAP     120.000    3.000
 FI4      CAW    OAS    CAX     120.000    3.000
 FI4      OAS    CAX    CAU     120.000    3.000
 FI4      OAS    CAX    CAK     120.000    3.000
 FI4      CAU    CAX    CAK     120.000    3.000
 FI4      CAX    CAU    FAD     120.000    3.000
 FI4      CAX    CAU    CAL     120.000    3.000
 FI4      FAD    CAU    CAL     120.000    3.000
 FI4      CAX    CAK    HAK     120.000    3.000
 FI4      CAX    CAK    CAH     120.000    3.000
 FI4      HAK    CAK    CAH     120.000    3.000
 FI4      CAK    CAH    HAH     120.000    3.000
 FI4      CAK    CAH    CAT     120.000    3.000
 FI4      HAH    CAH    CAT     120.000    3.000
 FI4      CAH    CAT    FAC     120.000    3.000
 FI4      CAH    CAT    CAL     120.000    3.000
 FI4      FAC    CAT    CAL     120.000    3.000
 FI4      CAT    CAL    HAL     120.000    3.000
 FI4      CAT    CAL    CAU     120.000    3.000
 FI4      HAL    CAL    CAU     120.000    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
 FI4      CONST_1  CLAE   CAV    CAI    CAF      180.000    0.000   0
 FI4      CONST_2  CAV    CAI    CAF    CAG        0.000    0.000   0
 FI4      CONST_3  CAI    CAF    CAG    CAJ        0.000    0.000   0
 FI4      CONST_4  CAF    CAG    CAJ    CAY        0.000    0.000   0
 FI4      CONST_5  CAG    CAJ    CAY    CBA      180.000    0.000   0
 FI4      CONST_6  CAJ    CAY    CAV    CLAE     180.000    0.000   0
 FI4      var_1    CAJ    CAY    CBA    CBC      -56.755   20.000   1
 FI4      CONST_7  CAY    CBA    NAN    NAR      180.000    0.000   0
 FI4      CONST_8  CBA    NAN    NAR    CBB        0.000    0.000   0
 FI4      CONST_9  NAN    NAR    CBB    NAP      180.000    0.000   0
 FI4      CONST_10 NAR    CBB    NAP    CAW      180.000    0.000   0
 FI4      CONST_11 CAY    CBA    CBC    CAZ        0.000    0.000   0
 FI4      CONST_12 CBA    CBC    CBB    NAR        0.000    0.000   0
 FI4      CONST_13 CBA    CBC    CAZ    NAO      180.000    0.000   0
 FI4      var_2    CBC    CAZ    NAQ    CAM      175.464   20.000   1
 FI4      var_3    CAZ    NAQ    CAM    CBD      179.970   20.000   3
 FI4      var_4    NAQ    CAM    CBD    OAB       65.018   20.000   3
 FI4      var_5    CAM    CBD    CAA    HAA      -59.956   20.000   3
 FI4      var_6    CAM    CBD    OAB    HOAB    -179.973   20.000   1
 FI4      CONST_14 CBC    CAZ    NAO    CAW        0.000    0.000   0
 FI4      CONST_15 CAZ    NAO    CAW    OAS      180.000    0.000   0
 FI4      CONST_16 NAO    CAW    NAP    CBB        0.000    0.000   0
 FI4      var_7    NAO    CAW    OAS    CAX      177.732   20.000   1
 FI4      var_8    CAW    OAS    CAX    CAK      -93.659   20.000   1
 FI4      CONST_17 OAS    CAX    CAU    FAD        0.000    0.000   0
 FI4      CONST_18 CAX    CAU    CAL    CAT        0.000    0.000   0
 FI4      CONST_19 OAS    CAX    CAK    CAH      180.000    0.000   0
 FI4      CONST_20 CAX    CAK    CAH    CAT        0.000    0.000   0
 FI4      CONST_21 CAK    CAH    CAT    CAL        0.000    0.000   0
 FI4      CONST_22 CAH    CAT    CAL    CAU        0.000    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
 FI4      chir_01  CBD    CAM    OAB    CAA       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
 FI4      plan-1    CAU       0.020
 FI4      plan-1    FAD       0.020
 FI4      plan-1    CAL       0.020
 FI4      plan-1    CAX       0.020
 FI4      plan-1    CAT       0.020
 FI4      plan-1    CAH       0.020
 FI4      plan-1    CAK       0.020
 FI4      plan-1    HAL       0.020
 FI4      plan-1    FAC       0.020
 FI4      plan-1    HAH       0.020
 FI4      plan-1    HAK       0.020
 FI4      plan-1    OAS       0.020
 FI4      plan-2    CAW       0.020
 FI4      plan-2    OAS       0.020
 FI4      plan-2    NAP       0.020
 FI4      plan-2    NAO       0.020
 FI4      plan-2    CAZ       0.020
 FI4      plan-2    CBB       0.020
 FI4      plan-2    NAQ       0.020
 FI4      plan-2    CBC       0.020
 FI4      plan-2    CBA       0.020
 FI4      plan-2    NAR       0.020
 FI4      plan-2    NAN       0.020
 FI4      plan-2    H16       0.020
 FI4      plan-2    CAY       0.020
 FI4      plan-2    HNAQ      0.020
 FI4      plan-3    NAQ       0.020
 FI4      plan-3    CAZ       0.020
 FI4      plan-3    CAM       0.020
 FI4      plan-3    HNAQ      0.020
 FI4      plan-4    CAY       0.020
 FI4      plan-4    CBA       0.020
 FI4      plan-4    CAV       0.020
 FI4      plan-4    CAJ       0.020
 FI4      plan-4    CAG       0.020
 FI4      plan-4    CAF       0.020
 FI4      plan-4    CAI       0.020
 FI4      plan-4    CLAE      0.020
 FI4      plan-4    HAJ       0.020
 FI4      plan-4    HAG       0.020
 FI4      plan-4    HAF       0.020
 FI4      plan-4    HAI       0.020
# ------------------------------------------------------
