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
FKO      FKO '3-(2-chlorophenyl)-6-(2-fluorophenox' non-polymer        36  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FKO
#
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
 FKO           CLB    CL   CL        0.000      0.000    0.000    0.000
 FKO           CAR    C    CR6       0.000     -0.499    1.661    0.078
 FKO           CAH    C    CR16      0.000      0.319    2.601    0.672
 FKO           HAH    H    H         0.000      1.272    2.302    1.090
 FKO           CAD    C    CR16      0.000     -0.077    3.925    0.733
 FKO           HAD    H    H         0.000      0.566    4.658    1.204
 FKO           CAF    C    CR16      0.000     -1.291    4.318    0.197
 FKO           HAF    H    H         0.000     -1.592    5.358    0.246
 FKO           CAJ    C    CR16      0.000     -2.118    3.390   -0.399
 FKO           HAJ    H    H         0.000     -3.068    3.699   -0.817
 FKO           CAU    C    CR6       0.000     -1.729    2.050   -0.461
 FKO           CAV    C    CR5       0.000     -2.608    1.051   -1.098
 FKO           NAN    N    NR15      0.000     -2.962    1.014   -2.399
 FKO           HNAN   H    H         0.000     -2.651    1.694   -3.122
 FKO           NAO    N    NRD5      0.000     -3.811   -0.073   -2.631
 FKO           CAW    C    CR56      0.000     -4.001   -0.729   -1.498
 FKO           CAM    C    CR16      0.000     -4.740   -1.873   -1.130
 FKO           HAM    H    H         0.000     -5.318   -2.410   -1.872
 FKO           CAX    C    CR56      0.000     -3.231   -0.026   -0.462
 FKO           CAL    C    CR16      0.000     -3.259   -0.514    0.857
 FKO           HAL    H    H         0.000     -2.701   -0.009    1.636
 FKO           CAK    C    CR16      0.000     -3.988   -1.621    1.148
 FKO           HAK    H    H         0.000     -4.004   -1.991    2.166
 FKO           CAS    C    CR6       0.000     -4.721   -2.298    0.164
 FKO           OAP    O    O2        0.000     -5.434   -3.401    0.510
 FKO           CAT    C    CR6       0.000     -6.717   -3.226    0.925
 FKO           CAQ    C    CR6       0.000     -7.485   -4.325    1.294
 FKO           FAA    F    F         0.000     -6.958   -5.568    1.240
 FKO           CAI    C    CR16      0.000     -7.264   -1.953    0.976
 FKO           HAI    H    H         0.000     -6.671   -1.096    0.680
 FKO           CAE    C    CR16      0.000     -8.567   -1.778    1.405
 FKO           HAE    H    H         0.000     -8.992   -0.783    1.449
 FKO           CAC    C    CR16      0.000     -9.327   -2.871    1.776
 FKO           HAC    H    H         0.000    -10.347   -2.730    2.111
 FKO           CAG    C    CR16      0.000     -8.787   -4.142    1.721
 FKO           HAG    H    H         0.000     -9.385   -4.997    2.012
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
 FKO      CLB    n/a    CAR    START
 FKO      CAR    CLB    CAH    .
 FKO      CAH    CAR    CAD    .
 FKO      HAH    CAH    .      .
 FKO      CAD    CAH    CAF    .
 FKO      HAD    CAD    .      .
 FKO      CAF    CAD    CAJ    .
 FKO      HAF    CAF    .      .
 FKO      CAJ    CAF    CAU    .
 FKO      HAJ    CAJ    .      .
 FKO      CAU    CAJ    CAV    .
 FKO      CAV    CAU    CAX    .
 FKO      NAN    CAV    NAO    .
 FKO      HNAN   NAN    .      .
 FKO      NAO    NAN    CAW    .
 FKO      CAW    NAO    CAM    .
 FKO      CAM    CAW    HAM    .
 FKO      HAM    CAM    .      .
 FKO      CAX    CAV    CAL    .
 FKO      CAL    CAX    CAK    .
 FKO      HAL    CAL    .      .
 FKO      CAK    CAL    CAS    .
 FKO      HAK    CAK    .      .
 FKO      CAS    CAK    OAP    .
 FKO      OAP    CAS    CAT    .
 FKO      CAT    OAP    CAI    .
 FKO      CAQ    CAT    FAA    .
 FKO      FAA    CAQ    .      .
 FKO      CAI    CAT    CAE    .
 FKO      HAI    CAI    .      .
 FKO      CAE    CAI    CAC    .
 FKO      HAE    CAE    .      .
 FKO      CAC    CAE    CAG    .
 FKO      HAC    CAC    .      .
 FKO      CAG    CAC    HAG    .
 FKO      HAG    CAG    .      END
 FKO      CAQ    CAG    .    ADD
 FKO      CAS    CAM    .    ADD
 FKO      CAX    CAW    .    ADD
 FKO      CAU    CAR    .    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
 FKO      FAA    CAQ       single      1.345    0.020
 FKO      CAQ    CAG       double      1.390    0.020
 FKO      CAQ    CAT       single      1.487    0.020
 FKO      CAG    CAC       single      1.390    0.020
 FKO      CAC    CAE       double      1.390    0.020
 FKO      CAE    CAI       single      1.390    0.020
 FKO      CAI    CAT       double      1.390    0.020
 FKO      CAT    OAP       single      1.370    0.020
 FKO      OAP    CAS       single      1.370    0.020
 FKO      CAS    CAM       double      1.390    0.020
 FKO      CAS    CAK       single      1.390    0.020
 FKO      CAM    CAW       single      1.390    0.020
 FKO      CAK    CAL       double      1.390    0.020
 FKO      CAL    CAX       single      1.390    0.020
 FKO      CAX    CAW       single      1.490    0.020
 FKO      CAX    CAV       double      1.490    0.020
 FKO      CAW    NAO       double      1.350    0.020
 FKO      NAO    NAN       single      1.402    0.020
 FKO      NAN    CAV       single      1.340    0.020
 FKO      CAV    CAU       single      1.490    0.020
 FKO      CAU    CAR       double      1.487    0.020
 FKO      CAU    CAJ       single      1.390    0.020
 FKO      CAR    CLB       single      1.795    0.020
 FKO      CAH    CAR       single      1.390    0.020
 FKO      CAJ    CAF       double      1.390    0.020
 FKO      CAF    CAD       single      1.390    0.020
 FKO      CAD    CAH       double      1.390    0.020
 FKO      HAG    CAG       single      1.083    0.020
 FKO      HAC    CAC       single      1.083    0.020
 FKO      HAE    CAE       single      1.083    0.020
 FKO      HAI    CAI       single      1.083    0.020
 FKO      HAM    CAM       single      1.083    0.020
 FKO      HAK    CAK       single      1.083    0.020
 FKO      HAL    CAL       single      1.083    0.020
 FKO      HNAN   NAN       single      1.040    0.020
 FKO      HAJ    CAJ       single      1.083    0.020
 FKO      HAF    CAF       single      1.083    0.020
 FKO      HAD    CAD       single      1.083    0.020
 FKO      HAH    CAH       single      1.083    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
 FKO      CLB    CAR    CAH     120.000    3.000
 FKO      CLB    CAR    CAU     120.000    3.000
 FKO      CAH    CAR    CAU     120.000    3.000
 FKO      CAR    CAH    HAH     120.000    3.000
 FKO      CAR    CAH    CAD     120.000    3.000
 FKO      HAH    CAH    CAD     120.000    3.000
 FKO      CAH    CAD    HAD     120.000    3.000
 FKO      CAH    CAD    CAF     120.000    3.000
 FKO      HAD    CAD    CAF     120.000    3.000
 FKO      CAD    CAF    HAF     120.000    3.000
 FKO      CAD    CAF    CAJ     120.000    3.000
 FKO      HAF    CAF    CAJ     120.000    3.000
 FKO      CAF    CAJ    HAJ     120.000    3.000
 FKO      CAF    CAJ    CAU     120.000    3.000
 FKO      HAJ    CAJ    CAU     120.000    3.000
 FKO      CAJ    CAU    CAV     120.000    3.000
 FKO      CAJ    CAU    CAR     120.000    3.000
 FKO      CAV    CAU    CAR     120.000    3.000
 FKO      CAU    CAV    NAN     108.000    3.000
 FKO      CAU    CAV    CAX     126.000    3.000
 FKO      NAN    CAV    CAX     108.000    3.000
 FKO      CAV    NAN    HNAN    126.000    3.000
 FKO      CAV    NAN    NAO     108.000    3.000
 FKO      HNAN   NAN    NAO     108.000    3.000
 FKO      NAN    NAO    CAW     108.000    3.000
 FKO      NAO    CAW    CAM     132.000    3.000
 FKO      NAO    CAW    CAX     108.000    3.000
 FKO      CAM    CAW    CAX     120.000    3.000
 FKO      CAW    CAM    HAM     120.000    3.000
 FKO      CAW    CAM    CAS     120.000    3.000
 FKO      HAM    CAM    CAS     120.000    3.000
 FKO      CAV    CAX    CAL     126.000    3.000
 FKO      CAV    CAX    CAW     108.000    3.000
 FKO      CAL    CAX    CAW     120.000    3.000
 FKO      CAX    CAL    HAL     120.000    3.000
 FKO      CAX    CAL    CAK     120.000    3.000
 FKO      HAL    CAL    CAK     120.000    3.000
 FKO      CAL    CAK    HAK     120.000    3.000
 FKO      CAL    CAK    CAS     120.000    3.000
 FKO      HAK    CAK    CAS     120.000    3.000
 FKO      CAK    CAS    OAP     120.000    3.000
 FKO      CAK    CAS    CAM     120.000    3.000
 FKO      OAP    CAS    CAM     120.000    3.000
 FKO      CAS    OAP    CAT     120.000    3.000
 FKO      OAP    CAT    CAQ     120.000    3.000
 FKO      OAP    CAT    CAI     120.000    3.000
 FKO      CAQ    CAT    CAI     120.000    3.000
 FKO      CAT    CAQ    FAA     120.000    3.000
 FKO      CAT    CAQ    CAG     120.000    3.000
 FKO      FAA    CAQ    CAG     120.000    3.000
 FKO      CAT    CAI    HAI     120.000    3.000
 FKO      CAT    CAI    CAE     120.000    3.000
 FKO      HAI    CAI    CAE     120.000    3.000
 FKO      CAI    CAE    HAE     120.000    3.000
 FKO      CAI    CAE    CAC     120.000    3.000
 FKO      HAE    CAE    CAC     120.000    3.000
 FKO      CAE    CAC    HAC     120.000    3.000
 FKO      CAE    CAC    CAG     120.000    3.000
 FKO      HAC    CAC    CAG     120.000    3.000
 FKO      CAC    CAG    HAG     120.000    3.000
 FKO      CAC    CAG    CAQ     120.000    3.000
 FKO      HAG    CAG    CAQ     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
 FKO      CONST_1  CLB    CAR    CAH    CAD      180.000    0.000   0
 FKO      CONST_2  CAR    CAH    CAD    CAF        0.000    0.000   0
 FKO      CONST_3  CAH    CAD    CAF    CAJ        0.000    0.000   0
 FKO      CONST_4  CAD    CAF    CAJ    CAU        0.000    0.000   0
 FKO      CONST_5  CAF    CAJ    CAU    CAV      180.000    0.000   0
 FKO      CONST_6  CAJ    CAU    CAR    CLB      180.000    0.000   0
 FKO      var_1    CAJ    CAU    CAV    CAX     -115.246   20.000   1
 FKO      CONST_7  CAU    CAV    NAN    NAO      180.000    0.000   0
 FKO      CONST_8  CAV    NAN    NAO    CAW        0.000    0.000   0
 FKO      CONST_9  NAN    NAO    CAW    CAM      180.000    0.000   0
 FKO      CONST_10 NAO    CAW    CAM    CAS      180.000    0.000   0
 FKO      CONST_11 CAU    CAV    CAX    CAL        0.000    0.000   0
 FKO      CONST_12 CAV    CAX    CAW    NAO        0.000    0.000   0
 FKO      CONST_13 CAV    CAX    CAL    CAK      180.000    0.000   0
 FKO      CONST_14 CAX    CAL    CAK    CAS        0.000    0.000   0
 FKO      CONST_15 CAL    CAK    CAS    OAP      180.000    0.000   0
 FKO      CONST_16 CAK    CAS    CAM    CAW        0.000    0.000   0
 FKO      var_2    CAK    CAS    OAP    CAT       89.087   20.000   1
 FKO      var_3    CAS    OAP    CAT    CAI        0.516   20.000   1
 FKO      CONST_17 OAP    CAT    CAQ    FAA        0.000    0.000   0
 FKO      CONST_18 CAT    CAQ    CAG    CAC        0.000    0.000   0
 FKO      CONST_19 OAP    CAT    CAI    CAE      180.000    0.000   0
 FKO      CONST_20 CAT    CAI    CAE    CAC        0.000    0.000   0
 FKO      CONST_21 CAI    CAE    CAC    CAG        0.000    0.000   0
 FKO      CONST_22 CAE    CAC    CAG    CAQ        0.000    0.000   0
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
 FKO      plan-1    CAQ       0.020
 FKO      plan-1    FAA       0.020
 FKO      plan-1    CAG       0.020
 FKO      plan-1    CAT       0.020
 FKO      plan-1    CAC       0.020
 FKO      plan-1    CAE       0.020
 FKO      plan-1    CAI       0.020
 FKO      plan-1    HAG       0.020
 FKO      plan-1    HAC       0.020
 FKO      plan-1    HAE       0.020
 FKO      plan-1    HAI       0.020
 FKO      plan-1    OAP       0.020
 FKO      plan-2    CAS       0.020
 FKO      plan-2    OAP       0.020
 FKO      plan-2    CAM       0.020
 FKO      plan-2    CAK       0.020
 FKO      plan-2    CAL       0.020
 FKO      plan-2    CAW       0.020
 FKO      plan-2    HAM       0.020
 FKO      plan-2    HAK       0.020
 FKO      plan-2    CAX       0.020
 FKO      plan-2    HAL       0.020
 FKO      plan-2    CAV       0.020
 FKO      plan-2    NAO       0.020
 FKO      plan-2    NAN       0.020
 FKO      plan-2    HNAN      0.020
 FKO      plan-2    CAU       0.020
 FKO      plan-3    CAU       0.020
 FKO      plan-3    CAV       0.020
 FKO      plan-3    CAR       0.020
 FKO      plan-3    CAJ       0.020
 FKO      plan-3    CAF       0.020
 FKO      plan-3    CAD       0.020
 FKO      plan-3    CAH       0.020
 FKO      plan-3    CLB       0.020
 FKO      plan-3    HAJ       0.020
 FKO      plan-3    HAF       0.020
 FKO      plan-3    HAD       0.020
 FKO      plan-3    HAH       0.020
# ------------------------------------------------------
