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
BFF      BFF '3-[(4-bromo-2,6-difluorobenzyl)oxy]-' non-polymer        56  32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BFF
#
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
 BFF           BRAF   BR   BR        0.000      0.000    0.000    0.000
 BFF           CAY    C    CR6       0.000     -1.807    0.554    0.041
 BFF           CAH    C    CR16      0.000     -2.456    0.708    1.252
 BFF           HAH    H    H         0.000     -1.929    0.512    2.177
 BFF           CBA    C    CR6       0.000     -3.779    1.113    1.283
 BFF           FAE    F    F         0.000     -4.413    1.263    2.467
 BFF           CBC    C    CR6       0.000     -4.453    1.364    0.100
 BFF           CAZ    C    CR6       0.000     -3.804    1.211   -1.112
 BFF           CAG    C    CR16      0.000     -2.480    0.805   -1.141
 BFF           HAG    H    H         0.000     -1.972    0.683   -2.090
 BFF           FAD    F    F         0.000     -4.461    1.456   -2.267
 BFF           CAQ    C    CH2       0.000     -5.894    1.807    0.132
 BFF           HAQ    H    H         0.000     -6.099    2.442   -0.732
 BFF           HAQA   H    H         0.000     -6.081    2.370    1.049
 BFF           OAU    O    O2        0.000     -6.745    0.660    0.095
 BFF           CBB    C    CR5       0.000     -8.084    0.883    0.117
 BFF           NAR    N    NRD5      0.000     -8.571    2.085    0.172
 BFF           CBE    C    CR5       0.000     -9.004   -0.168    0.084
 BFF           CAW    C    C         0.000     -8.609   -1.579    0.022
 BFF           OAB    O    O         0.000     -8.434   -2.209    1.048
 BFF           NAA    N    NH2       0.000     -8.440   -2.179   -1.174
 BFF           HNAB   H    H         0.000     -8.584   -1.660   -2.032
 BFF           HNAA   H    H         0.000     -8.167   -3.154   -1.223
 BFF           CBD    C    CR5       0.000    -10.328    0.252    0.115
 BFF           SAV    S    S2        0.000    -10.260    1.968    0.184
 BFF           NAT    N    NH1       0.000    -11.462   -0.544    0.095
 BFF           HNAT   H    H         0.000    -11.372   -1.549    0.054
 BFF           CAX    C    C         0.000    -12.684    0.023    0.130
 BFF           OAC    O    O         0.000    -12.791    1.233    0.181
 BFF           NAS    N    NH1       0.000    -13.787   -0.751    0.110
 BFF           HNAS   H    H         0.000    -13.698   -1.756    0.069
 BFF           CAM    C    CH2       0.000    -15.115   -0.134    0.149
 BFF           HAM    H    H         0.000    -15.236    0.522   -0.714
 BFF           HAMA   H    H         0.000    -15.218    0.450    1.066
 BFF           CAI    C    CH2       0.000    -16.186   -1.227    0.116
 BFF           HAI    H    H         0.000    -16.062   -1.883    0.980
 BFF           HAIA   H    H         0.000    -16.081   -1.810   -0.801
 BFF           CAJ    C    CH2       0.000    -17.573   -0.583    0.157
 BFF           HAJ    H    H         0.000    -17.694    0.074   -0.707
 BFF           HAJA   H    H         0.000    -17.675    0.001    1.074
 BFF           CAN    C    CH2       0.000    -18.644   -1.676    0.124
 BFF           HAN    H    H         0.000    -18.520   -2.332    0.988
 BFF           HANA   H    H         0.000    -18.538   -2.259   -0.793
 BFF           NBF    N    NT        0.000    -19.976   -1.058    0.163
 BFF           CAP    C    CH2       0.000    -20.296   -0.407   -1.126
 BFF           HAP    H    H         0.000    -19.753   -0.885   -1.944
 BFF           HAPA   H    H         0.000    -20.042    0.655   -1.094
 BFF           CAL    C    CH2       0.000    -21.811   -0.569   -1.349
 BFF           HALA   H    H         0.000    -22.024   -1.122   -2.266
 BFF           HAL    H    H         0.000    -22.317    0.398   -1.383
 BFF           CAO    C    CH2       0.000    -21.032   -2.080    0.373
 BFF           HAO    H    H         0.000    -21.151   -2.347    1.426
 BFF           HAOA   H    H         0.000    -20.859   -2.985   -0.213
 BFF           CAK    C    CH2       0.000    -22.315   -1.374   -0.130
 BFF           HAKA   H    H         0.000    -22.736   -0.691    0.610
 BFF           HAK    H    H         0.000    -23.084   -2.080   -0.451
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
 BFF      BRAF   n/a    CAY    START
 BFF      CAY    BRAF   CAH    .
 BFF      CAH    CAY    CBA    .
 BFF      HAH    CAH    .      .
 BFF      CBA    CAH    CBC    .
 BFF      FAE    CBA    .      .
 BFF      CBC    CBA    CAQ    .
 BFF      CAZ    CBC    FAD    .
 BFF      CAG    CAZ    HAG    .
 BFF      HAG    CAG    .      .
 BFF      FAD    CAZ    .      .
 BFF      CAQ    CBC    OAU    .
 BFF      HAQ    CAQ    .      .
 BFF      HAQA   CAQ    .      .
 BFF      OAU    CAQ    CBB    .
 BFF      CBB    OAU    CBE    .
 BFF      NAR    CBB    .      .
 BFF      CBE    CBB    CBD    .
 BFF      CAW    CBE    NAA    .
 BFF      OAB    CAW    .      .
 BFF      NAA    CAW    HNAA   .
 BFF      HNAB   NAA    .      .
 BFF      HNAA   NAA    .      .
 BFF      CBD    CBE    NAT    .
 BFF      SAV    CBD    .      .
 BFF      NAT    CBD    CAX    .
 BFF      HNAT   NAT    .      .
 BFF      CAX    NAT    NAS    .
 BFF      OAC    CAX    .      .
 BFF      NAS    CAX    CAM    .
 BFF      HNAS   NAS    .      .
 BFF      CAM    NAS    CAI    .
 BFF      HAM    CAM    .      .
 BFF      HAMA   CAM    .      .
 BFF      CAI    CAM    CAJ    .
 BFF      HAI    CAI    .      .
 BFF      HAIA   CAI    .      .
 BFF      CAJ    CAI    CAN    .
 BFF      HAJ    CAJ    .      .
 BFF      HAJA   CAJ    .      .
 BFF      CAN    CAJ    NBF    .
 BFF      HAN    CAN    .      .
 BFF      HANA   CAN    .      .
 BFF      NBF    CAN    CAO    .
 BFF      CAP    NBF    CAL    .
 BFF      HAP    CAP    .      .
 BFF      HAPA   CAP    .      .
 BFF      CAL    CAP    HAL    .
 BFF      HALA   CAL    .      .
 BFF      HAL    CAL    .      .
 BFF      CAO    NBF    CAK    .
 BFF      HAO    CAO    .      .
 BFF      HAOA   CAO    .      .
 BFF      CAK    CAO    HAK    .
 BFF      HAKA   CAK    .      .
 BFF      HAK    CAK    .      END
 BFF      CAG    CAY    .    ADD
 BFF      CAK    CAL    .    ADD
 BFF      NAR    SAV    .    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
 BFF      NAA    CAW       single      1.332    0.020
 BFF      HNAA   NAA       single      1.010    0.020
 BFF      HNAB   NAA       single      1.010    0.020
 BFF      OAB    CAW       double      1.220    0.020
 BFF      OAC    CAX       double      1.220    0.020
 BFF      FAD    CAZ       single      1.345    0.020
 BFF      FAE    CBA       single      1.345    0.020
 BFF      CAY    BRAF      single      1.890    0.020
 BFF      CAG    CAZ       double      1.390    0.020
 BFF      CAG    CAY       single      1.390    0.020
 BFF      HAG    CAG       single      1.083    0.020
 BFF      CAH    CAY       double      1.390    0.020
 BFF      CBA    CAH       single      1.390    0.020
 BFF      HAH    CAH       single      1.083    0.020
 BFF      CAI    CAM       single      1.524    0.020
 BFF      CAJ    CAI       single      1.524    0.020
 BFF      HAI    CAI       single      1.092    0.020
 BFF      HAIA   CAI       single      1.092    0.020
 BFF      CAN    CAJ       single      1.524    0.020
 BFF      HAJ    CAJ       single      1.092    0.020
 BFF      HAJA   CAJ       single      1.092    0.020
 BFF      CAK    CAO       single      1.524    0.020
 BFF      CAK    CAL       single      1.524    0.020
 BFF      HAK    CAK       single      1.092    0.020
 BFF      HAKA   CAK       single      1.092    0.020
 BFF      CAL    CAP       single      1.524    0.020
 BFF      HAL    CAL       single      1.092    0.020
 BFF      HALA   CAL       single      1.092    0.020
 BFF      CAM    NAS       single      1.450    0.020
 BFF      HAM    CAM       single      1.092    0.020
 BFF      HAMA   CAM       single      1.092    0.020
 BFF      NBF    CAN       single      1.469    0.020
 BFF      HAN    CAN       single      1.092    0.020
 BFF      HANA   CAN       single      1.092    0.020
 BFF      CAO    NBF       single      1.469    0.020
 BFF      HAO    CAO       single      1.092    0.020
 BFF      HAOA   CAO       single      1.092    0.020
 BFF      CAP    NBF       single      1.469    0.020
 BFF      HAP    CAP       single      1.092    0.020
 BFF      HAPA   CAP       single      1.092    0.020
 BFF      OAU    CAQ       single      1.426    0.020
 BFF      CAQ    CBC       single      1.511    0.020
 BFF      HAQ    CAQ       single      1.092    0.020
 BFF      HAQA   CAQ       single      1.092    0.020
 BFF      NAR    CBB       double      1.350    0.020
 BFF      NAR    SAV       single      1.702    0.020
 BFF      NAS    CAX       single      1.330    0.020
 BFF      HNAS   NAS       single      1.010    0.020
 BFF      CAX    NAT       single      1.330    0.020
 BFF      NAT    CBD       single      1.350    0.020
 BFF      HNAT   NAT       single      1.010    0.020
 BFF      CBB    OAU       single      1.370    0.020
 BFF      SAV    CBD       single      1.745    0.020
 BFF      CAW    CBE       single      1.490    0.020
 BFF      CAZ    CBC       single      1.487    0.020
 BFF      CBC    CBA       double      1.487    0.020
 BFF      CBE    CBB       single      1.490    0.020
 BFF      CBD    CBE       double      1.490    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
 BFF      BRAF   CAY    CAH     120.000    3.000
 BFF      BRAF   CAY    CAG     120.000    3.000
 BFF      CAH    CAY    CAG     120.000    3.000
 BFF      CAY    CAH    HAH     120.000    3.000
 BFF      CAY    CAH    CBA     120.000    3.000
 BFF      HAH    CAH    CBA     120.000    3.000
 BFF      CAH    CBA    FAE     120.000    3.000
 BFF      CAH    CBA    CBC     120.000    3.000
 BFF      FAE    CBA    CBC     120.000    3.000
 BFF      CBA    CBC    CAZ     120.000    3.000
 BFF      CBA    CBC    CAQ     120.000    3.000
 BFF      CAZ    CBC    CAQ     120.000    3.000
 BFF      CBC    CAZ    CAG     120.000    3.000
 BFF      CBC    CAZ    FAD     120.000    3.000
 BFF      CAG    CAZ    FAD     120.000    3.000
 BFF      CAZ    CAG    HAG     120.000    3.000
 BFF      CAZ    CAG    CAY     120.000    3.000
 BFF      HAG    CAG    CAY     120.000    3.000
 BFF      CBC    CAQ    HAQ     109.470    3.000
 BFF      CBC    CAQ    HAQA    109.470    3.000
 BFF      CBC    CAQ    OAU     109.470    3.000
 BFF      HAQ    CAQ    HAQA    107.900    3.000
 BFF      HAQ    CAQ    OAU     109.470    3.000
 BFF      HAQA   CAQ    OAU     109.470    3.000
 BFF      CAQ    OAU    CBB     120.000    3.000
 BFF      OAU    CBB    NAR     108.000    3.000
 BFF      OAU    CBB    CBE     108.000    3.000
 BFF      NAR    CBB    CBE     108.000    3.000
 BFF      CBB    NAR    SAV     108.000    3.000
 BFF      CBB    CBE    CAW     117.000    3.000
 BFF      CBB    CBE    CBD     108.000    3.000
 BFF      CAW    CBE    CBD     117.000    3.000
 BFF      CBE    CAW    OAB     120.500    3.000
 BFF      CBE    CAW    NAA     120.000    3.000
 BFF      OAB    CAW    NAA     123.000    3.000
 BFF      CAW    NAA    HNAB    120.000    3.000
 BFF      CAW    NAA    HNAA    120.000    3.000
 BFF      HNAB   NAA    HNAA    120.000    3.000
 BFF      CBE    CBD    SAV     108.000    3.000
 BFF      CBE    CBD    NAT     108.000    3.000
 BFF      SAV    CBD    NAT     108.000    3.000
 BFF      CBD    SAV    NAR      96.191    3.000
 BFF      CBD    NAT    HNAT    120.000    3.000
 BFF      CBD    NAT    CAX     120.000    3.000
 BFF      HNAT   NAT    CAX     120.000    3.000
 BFF      NAT    CAX    OAC     123.000    3.000
 BFF      NAT    CAX    NAS     120.000    3.000
 BFF      OAC    CAX    NAS     123.000    3.000
 BFF      CAX    NAS    HNAS    120.000    3.000
 BFF      CAX    NAS    CAM     121.500    3.000
 BFF      HNAS   NAS    CAM     118.500    3.000
 BFF      NAS    CAM    HAM     109.470    3.000
 BFF      NAS    CAM    HAMA    109.470    3.000
 BFF      NAS    CAM    CAI     112.000    3.000
 BFF      HAM    CAM    HAMA    107.900    3.000
 BFF      HAM    CAM    CAI     109.470    3.000
 BFF      HAMA   CAM    CAI     109.470    3.000
 BFF      CAM    CAI    HAI     109.470    3.000
 BFF      CAM    CAI    HAIA    109.470    3.000
 BFF      CAM    CAI    CAJ     111.000    3.000
 BFF      HAI    CAI    HAIA    107.900    3.000
 BFF      HAI    CAI    CAJ     109.470    3.000
 BFF      HAIA   CAI    CAJ     109.470    3.000
 BFF      CAI    CAJ    HAJ     109.470    3.000
 BFF      CAI    CAJ    HAJA    109.470    3.000
 BFF      CAI    CAJ    CAN     111.000    3.000
 BFF      HAJ    CAJ    HAJA    107.900    3.000
 BFF      HAJ    CAJ    CAN     109.470    3.000
 BFF      HAJA   CAJ    CAN     109.470    3.000
 BFF      CAJ    CAN    HAN     109.470    3.000
 BFF      CAJ    CAN    HANA    109.470    3.000
 BFF      CAJ    CAN    NBF     109.470    3.000
 BFF      HAN    CAN    HANA    107.900    3.000
 BFF      HAN    CAN    NBF     109.470    3.000
 BFF      HANA   CAN    NBF     109.470    3.000
 BFF      CAN    NBF    CAP     109.470    3.000
 BFF      CAN    NBF    CAO     109.470    3.000
 BFF      CAP    NBF    CAO     109.470    3.000
 BFF      NBF    CAP    HAP     109.470    3.000
 BFF      NBF    CAP    HAPA    109.470    3.000
 BFF      NBF    CAP    CAL     109.470    3.000
 BFF      HAP    CAP    HAPA    107.900    3.000
 BFF      HAP    CAP    CAL     109.470    3.000
 BFF      HAPA   CAP    CAL     109.470    3.000
 BFF      CAP    CAL    HALA    109.470    3.000
 BFF      CAP    CAL    HAL     109.470    3.000
 BFF      CAP    CAL    CAK     111.000    3.000
 BFF      HALA   CAL    HAL     107.900    3.000
 BFF      HALA   CAL    CAK     109.470    3.000
 BFF      HAL    CAL    CAK     109.470    3.000
 BFF      NBF    CAO    HAO     109.470    3.000
 BFF      NBF    CAO    HAOA    109.470    3.000
 BFF      NBF    CAO    CAK     109.470    3.000
 BFF      HAO    CAO    HAOA    107.900    3.000
 BFF      HAO    CAO    CAK     109.470    3.000
 BFF      HAOA   CAO    CAK     109.470    3.000
 BFF      CAO    CAK    HAKA    109.470    3.000
 BFF      CAO    CAK    HAK     109.470    3.000
 BFF      CAO    CAK    CAL     111.000    3.000
 BFF      HAKA   CAK    HAK     107.900    3.000
 BFF      HAKA   CAK    CAL     109.470    3.000
 BFF      HAK    CAK    CAL     109.470    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
 BFF      CONST_1  BRAF   CAY    CAH    CBA      180.000    0.000   0
 BFF      CONST_2  CAY    CAH    CBA    CBC        0.000    0.000   0
 BFF      CONST_3  CAH    CBA    CBC    CAQ      180.000    0.000   0
 BFF      CONST_4  CBA    CBC    CAZ    FAD      180.000    0.000   0
 BFF      CONST_5  CBC    CAZ    CAG    CAY        0.000    0.000   0
 BFF      CONST_6  CAZ    CAG    CAY    BRAF     180.000    0.000   0
 BFF      var_1    CBA    CBC    CAQ    OAU      -89.999   20.000   2
 BFF      var_2    CBC    CAQ    OAU    CBB     -179.996   20.000   1
 BFF      var_3    CAQ    OAU    CBB    CBE      179.983   20.000   1
 BFF      CONST_7  OAU    CBB    NAR    SAV      180.000    0.000   0
 BFF      CONST_8  CBB    NAR    SAV    CBD        0.000    0.000   0
 BFF      CONST_9  OAU    CBB    CBE    CBD      180.000    0.000   0
 BFF      var_4    CBB    CBE    CAW    NAA      -89.984   20.000   1
 BFF      CONST_10 CBE    CAW    NAA    HNAA     180.000    0.000   0
 BFF      CONST_11 CBB    CBE    CBD    NAT      180.000    0.000   0
 BFF      CONST_12 CBE    CBD    SAV    NAR        0.000    0.000   0
 BFF      var_5    CBE    CBD    NAT    CAX     -179.984   20.000   1
 BFF      CONST_13 CBD    NAT    CAX    NAS      180.000    0.000   0
 BFF      CONST_14 NAT    CAX    NAS    CAM      180.000    0.000   0
 BFF      var_6    CAX    NAS    CAM    CAI      179.971   20.000   3
 BFF      var_7    NAS    CAM    CAI    CAJ      179.979   20.000   3
 BFF      var_8    CAM    CAI    CAJ    CAN      180.000   20.000   3
 BFF      var_9    CAI    CAJ    CAN    NBF     -179.972   20.000   3
 BFF      var_10   CAJ    CAN    NBF    CAO     -169.971   20.000   1
 BFF      var_11   CAN    NBF    CAP    CAL      150.000   20.000   1
 BFF      var_12   NBF    CAP    CAL    CAK        0.000   20.000   3
 BFF      var_13   CAN    NBF    CAO    CAK     -150.000   20.000   1
 BFF      var_14   NBF    CAO    CAK    CAL       30.000   20.000   3
 BFF      var_15   CAO    CAK    CAL    CAP      -30.000   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
 BFF      chir_01  NBF    CAN    CAO    CAP       positiv
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
 BFF      plan-1    NAA       0.020
 BFF      plan-1    CAW       0.020
 BFF      plan-1    HNAA      0.020
 BFF      plan-1    HNAB      0.020
 BFF      plan-2    CAG       0.020
 BFF      plan-2    CAY       0.020
 BFF      plan-2    CAZ       0.020
 BFF      plan-2    HAG       0.020
 BFF      plan-2    CAH       0.020
 BFF      plan-2    CBA       0.020
 BFF      plan-2    CBC       0.020
 BFF      plan-2    HAH       0.020
 BFF      plan-2    BRAF      0.020
 BFF      plan-2    FAD       0.020
 BFF      plan-2    FAE       0.020
 BFF      plan-2    CAQ       0.020
 BFF      plan-3    NAR       0.020
 BFF      plan-3    SAV       0.020
 BFF      plan-3    CBB       0.020
 BFF      plan-3    CBD       0.020
 BFF      plan-3    CBE       0.020
 BFF      plan-3    OAU       0.020
 BFF      plan-3    NAT       0.020
 BFF      plan-3    CAW       0.020
 BFF      plan-3    HNAT      0.020
 BFF      plan-4    NAS       0.020
 BFF      plan-4    CAM       0.020
 BFF      plan-4    CAX       0.020
 BFF      plan-4    HNAS      0.020
 BFF      plan-5    NAT       0.020
 BFF      plan-5    CAX       0.020
 BFF      plan-5    CBD       0.020
 BFF      plan-5    HNAT      0.020
 BFF      plan-6    CAW       0.020
 BFF      plan-6    NAA       0.020
 BFF      plan-6    OAB       0.020
 BFF      plan-6    CBE       0.020
 BFF      plan-6    HNAB      0.020
 BFF      plan-6    HNAA      0.020
 BFF      plan-7    CAX       0.020
 BFF      plan-7    OAC       0.020
 BFF      plan-7    NAS       0.020
 BFF      plan-7    NAT       0.020
 BFF      plan-7    HNAS      0.020
 BFF      plan-7    HNAT      0.020
# ------------------------------------------------------
