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
BFB      BFB 'N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIM' non-polymer        40  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BFB
#
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
 BFB           OAF    O    O         0.000      0.000    0.000    0.000
 BFB           CAW    C    C         0.000     -1.026    0.572    0.358
 BFB           CAX    C    CR6       0.000     -1.581    1.663   -0.486
 BFB           CAL    C    CR16      0.000     -0.726    2.370   -1.306
 BFB           HAL    H    H         0.000      0.330    2.134   -1.335
 BFB           CAJ    C    CR16      0.000     -1.246    3.394   -2.097
 BFB           HAJ    H    H         0.000     -0.592    3.962   -2.747
 BFB           CAH    C    CR16      0.000     -2.610    3.687   -2.052
 BFB           HAH    H    H         0.000     -3.014    4.480   -2.668
 BFB           CAI    C    CR16      0.000     -3.452    2.957   -1.213
 BFB           HAI    H    H         0.000     -4.510    3.185   -1.177
 BFB           CAK    C    CR16      0.000     -2.932    1.933   -0.422
 BFB           HAK    H    H         0.000     -3.578    1.360    0.232
 BFB           NAS    N    NH1       0.000     -1.727    0.311    1.513
 BFB           HNAS   H    H         0.000     -2.562    0.843    1.713
 BFB           CAZ    C    CH1       0.000     -1.294   -0.716    2.461
 BFB           HAZ    H    H         0.000     -0.201   -0.821    2.424
 BFB           CAU    C    C         0.000     -1.952   -2.009    1.999
 BFB           NAA    N    NH2       0.000     -1.205   -3.131    2.293
 BFB           HAA2   H    H         0.000     -0.310   -3.051    2.772
 BFB           HAA1   H    H         0.000     -1.535   -4.060    2.036
 BFB           OAE    O    O         0.000     -3.048   -2.051    1.444
 BFB           CAO    C    CH2       0.000     -1.730   -0.316    3.878
 BFB           HAO1   H    H         0.000     -1.446   -1.119    4.562
 BFB           HAO2   H    H         0.000     -2.816   -0.203    3.881
 BFB           CAM    C    CH2       0.000     -1.076    0.998    4.331
 BFB           HAM1   H    H         0.000     -1.351    1.774    3.613
 BFB           HAM2   H    H         0.000      0.006    0.856    4.315
 BFB           CAN    C    CH2       0.000     -1.515    1.421    5.731
 BFB           HAN1   H    H         0.000     -1.239    0.635    6.438
 BFB           HAN2   H    H         0.000     -2.600    1.548    5.736
 BFB           NAR    N    NH1       0.000     -0.882    2.660    6.115
 BFB           HNAR   H    H         0.000     -0.254    3.094    5.454
 BFB           CAV    C    C         0.000     -1.079    3.289    7.325
 BFB           NAC    N    N         0.000     -1.845    2.852    8.279
 BFB           HNAC   H    H         0.000     -2.334    2.030    8.180
 BFB           CAP    C    CH3       0.000     -0.327    4.582    7.552
 BFB           HAP3   H    H         0.000      0.145    4.882    6.651
 BFB           HAP2   H    H         0.000     -1.002    5.337    7.863
 BFB           HAP1   H    H         0.000      0.409    4.439    8.302
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
 BFB      OAF    n/a    CAW    START
 BFB      CAW    OAF    NAS    .
 BFB      CAX    CAW    CAL    .
 BFB      CAL    CAX    CAJ    .
 BFB      HAL    CAL    .      .
 BFB      CAJ    CAL    CAH    .
 BFB      HAJ    CAJ    .      .
 BFB      CAH    CAJ    CAI    .
 BFB      HAH    CAH    .      .
 BFB      CAI    CAH    CAK    .
 BFB      HAI    CAI    .      .
 BFB      CAK    CAI    HAK    .
 BFB      HAK    CAK    .      .
 BFB      NAS    CAW    CAZ    .
 BFB      HNAS   NAS    .      .
 BFB      CAZ    NAS    CAO    .
 BFB      HAZ    CAZ    .      .
 BFB      CAU    CAZ    OAE    .
 BFB      NAA    CAU    HAA1   .
 BFB      HAA2   NAA    .      .
 BFB      HAA1   NAA    .      .
 BFB      OAE    CAU    .      .
 BFB      CAO    CAZ    CAM    .
 BFB      HAO1   CAO    .      .
 BFB      HAO2   CAO    .      .
 BFB      CAM    CAO    CAN    .
 BFB      HAM1   CAM    .      .
 BFB      HAM2   CAM    .      .
 BFB      CAN    CAM    NAR    .
 BFB      HAN1   CAN    .      .
 BFB      HAN2   CAN    .      .
 BFB      NAR    CAN    CAV    .
 BFB      HNAR   NAR    .      .
 BFB      CAV    NAR    CAP    .
 BFB      NAC    CAV    HNAC   .
 BFB      HNAC   NAC    .      .
 BFB      CAP    CAV    HAP1   .
 BFB      HAP3   CAP    .      .
 BFB      HAP2   CAP    .      .
 BFB      HAP1   CAP    .      END
 BFB      CAX    CAK    .    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
 BFB      OAE    CAU       double      1.220    0.020
 BFB      CAU    CAZ       single      1.500    0.020
 BFB      NAA    CAU       single      1.332    0.020
 BFB      HAA1   NAA       single      1.010    0.020
 BFB      HAA2   NAA       single      1.010    0.020
 BFB      CAO    CAZ       single      1.524    0.020
 BFB      CAZ    NAS       single      1.450    0.020
 BFB      HAZ    CAZ       single      1.099    0.020
 BFB      CAM    CAO       single      1.524    0.020
 BFB      HAO1   CAO       single      1.092    0.020
 BFB      HAO2   CAO       single      1.092    0.020
 BFB      CAN    CAM       single      1.524    0.020
 BFB      HAM1   CAM       single      1.092    0.020
 BFB      HAM2   CAM       single      1.092    0.020
 BFB      NAR    CAN       single      1.450    0.020
 BFB      HAN1   CAN       single      1.092    0.020
 BFB      HAN2   CAN       single      1.092    0.020
 BFB      CAV    NAR       single      1.330    0.020
 BFB      HNAR   NAR       single      1.010    0.020
 BFB      NAC    CAV       double      1.260    0.020
 BFB      CAP    CAV       single      1.500    0.020
 BFB      HAP1   CAP       single      1.059    0.020
 BFB      HAP2   CAP       single      1.059    0.020
 BFB      HAP3   CAP       single      1.059    0.020
 BFB      HNAC   NAC       single      0.954    0.020
 BFB      NAS    CAW       single      1.330    0.020
 BFB      HNAS   NAS       single      1.010    0.020
 BFB      CAW    OAF       double      1.220    0.020
 BFB      CAX    CAW       single      1.500    0.020
 BFB      CAL    CAX       double      1.390    0.020
 BFB      CAX    CAK       single      1.390    0.020
 BFB      CAK    CAI       double      1.390    0.020
 BFB      HAK    CAK       single      1.083    0.020
 BFB      CAJ    CAL       single      1.390    0.020
 BFB      HAL    CAL       single      1.083    0.020
 BFB      CAH    CAJ       double      1.390    0.020
 BFB      HAJ    CAJ       single      1.083    0.020
 BFB      CAI    CAH       single      1.390    0.020
 BFB      HAH    CAH       single      1.083    0.020
 BFB      HAI    CAI       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
 BFB      OAF    CAW    CAX     120.500    3.000
 BFB      OAF    CAW    NAS     123.000    3.000
 BFB      CAX    CAW    NAS     120.000    3.000
 BFB      CAW    CAX    CAL     120.000    3.000
 BFB      CAW    CAX    CAK     120.000    3.000
 BFB      CAL    CAX    CAK     120.000    3.000
 BFB      CAX    CAL    HAL     120.000    3.000
 BFB      CAX    CAL    CAJ     120.000    3.000
 BFB      HAL    CAL    CAJ     120.000    3.000
 BFB      CAL    CAJ    HAJ     120.000    3.000
 BFB      CAL    CAJ    CAH     120.000    3.000
 BFB      HAJ    CAJ    CAH     120.000    3.000
 BFB      CAJ    CAH    HAH     120.000    3.000
 BFB      CAJ    CAH    CAI     120.000    3.000
 BFB      HAH    CAH    CAI     120.000    3.000
 BFB      CAH    CAI    HAI     120.000    3.000
 BFB      CAH    CAI    CAK     120.000    3.000
 BFB      HAI    CAI    CAK     120.000    3.000
 BFB      CAI    CAK    HAK     120.000    3.000
 BFB      CAI    CAK    CAX     120.000    3.000
 BFB      HAK    CAK    CAX     120.000    3.000
 BFB      CAW    NAS    HNAS    120.000    3.000
 BFB      CAW    NAS    CAZ     121.500    3.000
 BFB      HNAS   NAS    CAZ     118.500    3.000
 BFB      NAS    CAZ    HAZ     108.550    3.000
 BFB      NAS    CAZ    CAU     111.600    3.000
 BFB      NAS    CAZ    CAO     110.000    3.000
 BFB      HAZ    CAZ    CAU     108.810    3.000
 BFB      HAZ    CAZ    CAO     108.340    3.000
 BFB      CAU    CAZ    CAO     109.470    3.000
 BFB      CAZ    CAU    NAA     120.000    3.000
 BFB      CAZ    CAU    OAE     120.500    3.000
 BFB      NAA    CAU    OAE     123.000    3.000
 BFB      CAU    NAA    HAA2    120.000    3.000
 BFB      CAU    NAA    HAA1    120.000    3.000
 BFB      HAA2   NAA    HAA1    120.000    3.000
 BFB      CAZ    CAO    HAO1    109.470    3.000
 BFB      CAZ    CAO    HAO2    109.470    3.000
 BFB      CAZ    CAO    CAM     111.000    3.000
 BFB      HAO1   CAO    HAO2    107.900    3.000
 BFB      HAO1   CAO    CAM     109.470    3.000
 BFB      HAO2   CAO    CAM     109.470    3.000
 BFB      CAO    CAM    HAM1    109.470    3.000
 BFB      CAO    CAM    HAM2    109.470    3.000
 BFB      CAO    CAM    CAN     111.000    3.000
 BFB      HAM1   CAM    HAM2    107.900    3.000
 BFB      HAM1   CAM    CAN     109.470    3.000
 BFB      HAM2   CAM    CAN     109.470    3.000
 BFB      CAM    CAN    HAN1    109.470    3.000
 BFB      CAM    CAN    HAN2    109.470    3.000
 BFB      CAM    CAN    NAR     112.000    3.000
 BFB      HAN1   CAN    HAN2    107.900    3.000
 BFB      HAN1   CAN    NAR     109.470    3.000
 BFB      HAN2   CAN    NAR     109.470    3.000
 BFB      CAN    NAR    HNAR    118.500    3.000
 BFB      CAN    NAR    CAV     121.500    3.000
 BFB      HNAR   NAR    CAV     120.000    3.000
 BFB      NAR    CAV    NAC     120.000    3.000
 BFB      NAR    CAV    CAP     116.500    3.000
 BFB      NAC    CAV    CAP     116.500    3.000
 BFB      CAV    NAC    HNAC    120.000    3.000
 BFB      CAV    CAP    HAP3    109.470    3.000
 BFB      CAV    CAP    HAP2    109.470    3.000
 BFB      CAV    CAP    HAP1    109.470    3.000
 BFB      HAP3   CAP    HAP2    109.470    3.000
 BFB      HAP3   CAP    HAP1    109.470    3.000
 BFB      HAP2   CAP    HAP1    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
 BFB      var_1    OAF    CAW    CAX    CAL      -25.897   20.000   1
 BFB      CONST_1  CAW    CAX    CAK    CAI      180.000    0.000   0
 BFB      CONST_2  CAW    CAX    CAL    CAJ      180.000    0.000   0
 BFB      CONST_3  CAX    CAL    CAJ    CAH        0.000    0.000   0
 BFB      CONST_4  CAL    CAJ    CAH    CAI        0.000    0.000   0
 BFB      CONST_5  CAJ    CAH    CAI    CAK        0.000    0.000   0
 BFB      CONST_6  CAH    CAI    CAK    CAX        0.000    0.000   0
 BFB      CONST_7  OAF    CAW    NAS    CAZ        0.000    0.000   0
 BFB      var_2    CAW    NAS    CAZ    CAO      150.091   20.000   3
 BFB      var_3    NAS    CAZ    CAU    OAE      -31.806   20.000   3
 BFB      CONST_8  CAZ    CAU    NAA    HAA1     180.000    0.000   0
 BFB      var_4    NAS    CAZ    CAO    CAM      -62.226   20.000   3
 BFB      var_5    CAZ    CAO    CAM    CAN      179.196   20.000   3
 BFB      var_6    CAO    CAM    CAN    NAR     -179.833   20.000   3
 BFB      var_7    CAM    CAN    NAR    CAV     -179.800   20.000   3
 BFB      CONST_9  CAN    NAR    CAV    CAP      180.000    0.000   0
 BFB      CONST_10 NAR    CAV    NAC    HNAC       0.000    0.000   0
 BFB      var_8    NAR    CAV    CAP    HAP1    -111.581   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
 BFB      chir_01  CAZ    CAU    CAO    NAS       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
 BFB      plan-1    CAU       0.020
 BFB      plan-1    OAE       0.020
 BFB      plan-1    NAA       0.020
 BFB      plan-1    CAZ       0.020
 BFB      plan-1    HAA2      0.020
 BFB      plan-1    HAA1      0.020
 BFB      plan-2    NAA       0.020
 BFB      plan-2    CAU       0.020
 BFB      plan-2    HAA1      0.020
 BFB      plan-2    HAA2      0.020
 BFB      plan-3    NAR       0.020
 BFB      plan-3    CAN       0.020
 BFB      plan-3    CAV       0.020
 BFB      plan-3    HNAR      0.020
 BFB      plan-4    CAV       0.020
 BFB      plan-4    NAR       0.020
 BFB      plan-4    CAP       0.020
 BFB      plan-4    NAC       0.020
 BFB      plan-4    HNAC      0.020
 BFB      plan-4    HNAR      0.020
 BFB      plan-5    NAS       0.020
 BFB      plan-5    CAZ       0.020
 BFB      plan-5    CAW       0.020
 BFB      plan-5    HNAS      0.020
 BFB      plan-6    CAW       0.020
 BFB      plan-6    NAS       0.020
 BFB      plan-6    OAF       0.020
 BFB      plan-6    CAX       0.020
 BFB      plan-6    HNAS      0.020
 BFB      plan-7    CAX       0.020
 BFB      plan-7    CAW       0.020
 BFB      plan-7    CAK       0.020
 BFB      plan-7    CAL       0.020
 BFB      plan-7    CAJ       0.020
 BFB      plan-7    CAH       0.020
 BFB      plan-7    CAI       0.020
 BFB      plan-7    HAK       0.020
 BFB      plan-7    HAL       0.020
 BFB      plan-7    HAJ       0.020
 BFB      plan-7    HAH       0.020
 BFB      plan-7    HAI       0.020
# ------------------------------------------------------
