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
BI8      BI8 '3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-' non-polymer        52  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BI8
#
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
 BI8           OAX    O    O         0.000      0.000    0.000    0.000
 BI8           CAV    C    CR5       0.000     -0.928    0.142   -0.772
 BI8           NAU    N    NR15      0.000     -0.840    0.635   -2.019
 BI8           HAU    H    H         0.000      0.041    0.954   -2.470
 BI8           CAT    C    CR5       0.000     -2.051    0.657   -2.603
 BI8           OAZ    O    O         0.000     -2.287    1.054   -3.725
 BI8           CAJ    C    CR5       0.000     -2.337   -0.208   -0.500
 BI8           CAK    C    CR5       0.000     -2.882   -0.782    0.741
 BI8           CAL    C    CR15      0.000     -3.015   -2.107    1.039
 BI8           HAL    H    H         0.000     -2.731   -2.923    0.386
 BI8           NAO    N    NR5       0.000     -3.558   -2.247    2.278
 BI8           CAN    C    CR56      0.000     -3.806   -1.009    2.834
 BI8           CAS    C    CR16      0.000     -4.336   -0.604    4.054
 BI8           HAS    H    H         0.000     -4.651   -1.343    4.781
 BI8           CAR    C    CR16      0.000     -4.459    0.738    4.339
 BI8           HAR    H    H         0.000     -4.877    1.049    5.288
 BI8           CAQ    C    CR16      0.000     -4.055    1.696    3.420
 BI8           HAQ    H    H         0.000     -4.157    2.747    3.657
 BI8           CAP    C    CR16      0.000     -3.522    1.315    2.207
 BI8           HAP    H    H         0.000     -3.207    2.064    1.491
 BI8           CAM    C    CR56      0.000     -3.392   -0.039    1.907
 BI8           CB0    C    CH3       0.000     -3.845   -3.528    2.926
 BI8           HB03   H    H         0.000     -4.674   -3.413    3.572
 BI8           HB02   H    H         0.000     -4.067   -4.250    2.186
 BI8           HB01   H    H         0.000     -2.999   -3.835    3.481
 BI8           CAI    C    CR5       0.000     -3.044    0.119   -1.651
 BI8           CAG    C    CR5       0.000     -4.490   -0.039   -1.875
 BI8           CAW    C    CR15      0.000     -5.461    0.879   -1.609
 BI8           HAW    H    H         0.000     -5.290    1.863   -1.190
 BI8           CAD    C    CR56      0.000     -5.170   -1.217   -2.438
 BI8           CAC    C    CR16      0.000     -4.734   -2.461   -2.890
 BI8           HAC    H    H         0.000     -3.680   -2.709   -2.868
 BI8           CAB    C    CR16      0.000     -5.652   -3.374   -3.364
 BI8           HAB    H    H         0.000     -5.316   -4.341   -3.720
 BI8           CAA    C    CR16      0.000     -7.003   -3.062   -3.387
 BI8           HAA    H    H         0.000     -7.715   -3.787   -3.762
 BI8           CAF    C    CR16      0.000     -7.449   -1.838   -2.937
 BI8           HAF    H    H         0.000     -8.506   -1.604   -2.960
 BI8           CAE    C    CR56      0.000     -6.540   -0.903   -2.455
 BI8           NAH    N    NR5       0.000     -6.677    0.374   -1.951
 BI8           CAY    C    CH2       0.000     -7.951    1.081   -1.804
 BI8           HAY1   H    H         0.000     -7.890    1.768   -0.957
 BI8           HAY2   H    H         0.000     -8.750    0.359   -1.628
 BI8           CBA    C    CH2       0.000     -8.246    1.869   -3.082
 BI8           HBA1   H    H         0.000     -8.306    1.181   -3.928
 BI8           HBA2   H    H         0.000     -7.444    2.590   -3.258
 BI8           CBB    C    CH2       0.000     -9.576    2.610   -2.929
 BI8           HBB1   H    H         0.000     -9.514    3.297   -2.082
 BI8           HBB2   H    H         0.000    -10.376    1.888   -2.752
 BI8           NBC    N    NH2       0.000     -9.860    3.367   -4.156
 BI8           HBC2   H    H         0.000     -9.211    3.342   -4.935
 BI8           HBC1   H    H         0.000    -10.706    3.920   -4.232
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
 BI8      OAX    n/a    CAV    START
 BI8      CAV    OAX    CAJ    .
 BI8      NAU    CAV    CAT    .
 BI8      HAU    NAU    .      .
 BI8      CAT    NAU    OAZ    .
 BI8      OAZ    CAT    .      .
 BI8      CAJ    CAV    CAI    .
 BI8      CAK    CAJ    CAL    .
 BI8      CAL    CAK    NAO    .
 BI8      HAL    CAL    .      .
 BI8      NAO    CAL    CB0    .
 BI8      CAN    NAO    CAM    .
 BI8      CAS    CAN    CAR    .
 BI8      HAS    CAS    .      .
 BI8      CAR    CAS    CAQ    .
 BI8      HAR    CAR    .      .
 BI8      CAQ    CAR    CAP    .
 BI8      HAQ    CAQ    .      .
 BI8      CAP    CAQ    HAP    .
 BI8      HAP    CAP    .      .
 BI8      CAM    CAN    .      .
 BI8      CB0    NAO    HB01   .
 BI8      HB03   CB0    .      .
 BI8      HB02   CB0    .      .
 BI8      HB01   CB0    .      .
 BI8      CAI    CAJ    CAG    .
 BI8      CAG    CAI    CAD    .
 BI8      CAW    CAG    HAW    .
 BI8      HAW    CAW    .      .
 BI8      CAD    CAG    CAE    .
 BI8      CAC    CAD    CAB    .
 BI8      HAC    CAC    .      .
 BI8      CAB    CAC    CAA    .
 BI8      HAB    CAB    .      .
 BI8      CAA    CAB    CAF    .
 BI8      HAA    CAA    .      .
 BI8      CAF    CAA    HAF    .
 BI8      HAF    CAF    .      .
 BI8      CAE    CAD    NAH    .
 BI8      NAH    CAE    CAY    .
 BI8      CAY    NAH    CBA    .
 BI8      HAY1   CAY    .      .
 BI8      HAY2   CAY    .      .
 BI8      CBA    CAY    CBB    .
 BI8      HBA1   CBA    .      .
 BI8      HBA2   CBA    .      .
 BI8      CBB    CBA    NBC    .
 BI8      HBB1   CBB    .      .
 BI8      HBB2   CBB    .      .
 BI8      NBC    CBB    HBC1   .
 BI8      HBC2   NBC    .      .
 BI8      HBC1   NBC    .      END
 BI8      NAH    CAW    .    ADD
 BI8      CAE    CAF    .    ADD
 BI8      CAI    CAT    .    ADD
 BI8      CAK    CAM    .    ADD
 BI8      CAM    CAP    .    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
 BI8      CB0    NAO       single      1.485    0.020
 BI8      HB01   CB0       single      1.059    0.020
 BI8      HB02   CB0       single      1.059    0.020
 BI8      HB03   CB0       single      1.059    0.020
 BI8      NBC    CBB       single      1.450    0.020
 BI8      HBC1   NBC       single      1.010    0.020
 BI8      HBC2   NBC       single      1.010    0.020
 BI8      CBB    CBA       single      1.524    0.020
 BI8      HBB1   CBB       single      1.092    0.020
 BI8      HBB2   CBB       single      1.092    0.020
 BI8      CBA    CAY       single      1.524    0.020
 BI8      HBA1   CBA       single      1.092    0.020
 BI8      HBA2   CBA       single      1.092    0.020
 BI8      CAY    NAH       single      1.462    0.020
 BI8      HAY1   CAY       single      1.092    0.020
 BI8      HAY2   CAY       single      1.092    0.020
 BI8      NAH    CAW       single      1.337    0.020
 BI8      NAH    CAE       single      1.337    0.020
 BI8      CAW    CAG       double      1.387    0.020
 BI8      HAW    CAW       single      1.083    0.020
 BI8      CAE    CAF       single      1.390    0.020
 BI8      CAE    CAD       double      1.490    0.020
 BI8      CAF    CAA       double      1.390    0.020
 BI8      HAF    CAF       single      1.083    0.020
 BI8      CAA    CAB       single      1.390    0.020
 BI8      HAA    CAA       single      1.083    0.020
 BI8      CAB    CAC       double      1.390    0.020
 BI8      HAB    CAB       single      1.083    0.020
 BI8      CAC    CAD       single      1.390    0.020
 BI8      HAC    CAC       single      1.083    0.020
 BI8      CAD    CAG       single      1.490    0.020
 BI8      CAG    CAI       single      1.490    0.020
 BI8      CAI    CAT       single      1.490    0.020
 BI8      CAI    CAJ       double      1.490    0.020
 BI8      OAZ    CAT       double      1.285    0.020
 BI8      CAT    NAU       single      1.340    0.020
 BI8      NAU    CAV       single      1.340    0.020
 BI8      HAU    NAU       single      1.040    0.020
 BI8      CAV    OAX       double      1.285    0.020
 BI8      CAJ    CAV       single      1.490    0.020
 BI8      CAK    CAJ       single      1.490    0.020
 BI8      CAK    CAM       single      1.490    0.020
 BI8      CAL    CAK       double      1.387    0.020
 BI8      CAM    CAP       double      1.390    0.020
 BI8      CAM    CAN       single      1.490    0.020
 BI8      CAP    CAQ       single      1.390    0.020
 BI8      HAP    CAP       single      1.083    0.020
 BI8      CAQ    CAR       double      1.390    0.020
 BI8      HAQ    CAQ       single      1.083    0.020
 BI8      CAR    CAS       single      1.390    0.020
 BI8      HAR    CAR       single      1.083    0.020
 BI8      CAS    CAN       double      1.390    0.020
 BI8      HAS    CAS       single      1.083    0.020
 BI8      CAN    NAO       single      1.337    0.020
 BI8      NAO    CAL       single      1.337    0.020
 BI8      HAL    CAL       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
 BI8      OAX    CAV    NAU     108.000    3.000
 BI8      OAX    CAV    CAJ     108.000    3.000
 BI8      NAU    CAV    CAJ     108.000    3.000
 BI8      CAV    NAU    HAU     126.000    3.000
 BI8      CAV    NAU    CAT     108.000    3.000
 BI8      HAU    NAU    CAT     126.000    3.000
 BI8      NAU    CAT    OAZ     108.000    3.000
 BI8      NAU    CAT    CAI     108.000    3.000
 BI8      OAZ    CAT    CAI     108.000    3.000
 BI8      CAV    CAJ    CAK     108.000    3.000
 BI8      CAV    CAJ    CAI     108.000    3.000
 BI8      CAK    CAJ    CAI     108.000    3.000
 BI8      CAJ    CAK    CAL     108.000    3.000
 BI8      CAJ    CAK    CAM     108.000    3.000
 BI8      CAL    CAK    CAM     108.000    3.000
 BI8      CAK    CAL    HAL     126.000    3.000
 BI8      CAK    CAL    NAO     108.000    3.000
 BI8      HAL    CAL    NAO     126.000    3.000
 BI8      CAL    NAO    CAN     108.000    3.000
 BI8      CAL    NAO    CB0     126.000    3.000
 BI8      CAN    NAO    CB0     126.000    3.000
 BI8      NAO    CAN    CAS     132.000    3.000
 BI8      NAO    CAN    CAM     108.000    3.000
 BI8      CAS    CAN    CAM     120.000    3.000
 BI8      CAN    CAS    HAS     120.000    3.000
 BI8      CAN    CAS    CAR     120.000    3.000
 BI8      HAS    CAS    CAR     120.000    3.000
 BI8      CAS    CAR    HAR     120.000    3.000
 BI8      CAS    CAR    CAQ     120.000    3.000
 BI8      HAR    CAR    CAQ     120.000    3.000
 BI8      CAR    CAQ    HAQ     120.000    3.000
 BI8      CAR    CAQ    CAP     120.000    3.000
 BI8      HAQ    CAQ    CAP     120.000    3.000
 BI8      CAQ    CAP    HAP     120.000    3.000
 BI8      CAQ    CAP    CAM     120.000    3.000
 BI8      HAP    CAP    CAM     120.000    3.000
 BI8      CAN    CAM    CAK     108.000    3.000
 BI8      CAN    CAM    CAP     120.000    3.000
 BI8      CAK    CAM    CAP     126.000    3.000
 BI8      NAO    CB0    HB03    109.470    3.000
 BI8      NAO    CB0    HB02    109.470    3.000
 BI8      NAO    CB0    HB01    109.470    3.000
 BI8      HB03   CB0    HB02    109.470    3.000
 BI8      HB03   CB0    HB01    109.470    3.000
 BI8      HB02   CB0    HB01    109.470    3.000
 BI8      CAJ    CAI    CAG     108.000    3.000
 BI8      CAJ    CAI    CAT     108.000    3.000
 BI8      CAG    CAI    CAT     108.000    3.000
 BI8      CAI    CAG    CAW     108.000    3.000
 BI8      CAI    CAG    CAD     108.000    3.000
 BI8      CAW    CAG    CAD     108.000    3.000
 BI8      CAG    CAW    HAW     126.000    3.000
 BI8      CAG    CAW    NAH     108.000    3.000
 BI8      HAW    CAW    NAH     126.000    3.000
 BI8      CAG    CAD    CAC     126.000    3.000
 BI8      CAG    CAD    CAE     108.000    3.000
 BI8      CAC    CAD    CAE     120.000    3.000
 BI8      CAD    CAC    HAC     120.000    3.000
 BI8      CAD    CAC    CAB     120.000    3.000
 BI8      HAC    CAC    CAB     120.000    3.000
 BI8      CAC    CAB    HAB     120.000    3.000
 BI8      CAC    CAB    CAA     120.000    3.000
 BI8      HAB    CAB    CAA     120.000    3.000
 BI8      CAB    CAA    HAA     120.000    3.000
 BI8      CAB    CAA    CAF     120.000    3.000
 BI8      HAA    CAA    CAF     120.000    3.000
 BI8      CAA    CAF    HAF     120.000    3.000
 BI8      CAA    CAF    CAE     120.000    3.000
 BI8      HAF    CAF    CAE     120.000    3.000
 BI8      CAD    CAE    NAH     108.000    3.000
 BI8      CAD    CAE    CAF     120.000    3.000
 BI8      NAH    CAE    CAF     132.000    3.000
 BI8      CAE    NAH    CAY     126.000    3.000
 BI8      CAE    NAH    CAW     108.000    3.000
 BI8      CAY    NAH    CAW     126.000    3.000
 BI8      NAH    CAY    HAY1    109.500    3.000
 BI8      NAH    CAY    HAY2    109.500    3.000
 BI8      NAH    CAY    CBA     109.500    3.000
 BI8      HAY1   CAY    HAY2    107.900    3.000
 BI8      HAY1   CAY    CBA     109.470    3.000
 BI8      HAY2   CAY    CBA     109.470    3.000
 BI8      CAY    CBA    HBA1    109.470    3.000
 BI8      CAY    CBA    HBA2    109.470    3.000
 BI8      CAY    CBA    CBB     111.000    3.000
 BI8      HBA1   CBA    HBA2    107.900    3.000
 BI8      HBA1   CBA    CBB     109.470    3.000
 BI8      HBA2   CBA    CBB     109.470    3.000
 BI8      CBA    CBB    HBB1    109.470    3.000
 BI8      CBA    CBB    HBB2    109.470    3.000
 BI8      CBA    CBB    NBC     109.470    3.000
 BI8      HBB1   CBB    HBB2    107.900    3.000
 BI8      HBB1   CBB    NBC     109.470    3.000
 BI8      HBB2   CBB    NBC     109.470    3.000
 BI8      CBB    NBC    HBC2    120.000    3.000
 BI8      CBB    NBC    HBC1    120.000    3.000
 BI8      HBC2   NBC    HBC1    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
 BI8      CONST_1  OAX    CAV    NAU    CAT      180.000    0.000   0
 BI8      CONST_2  CAV    NAU    CAT    OAZ      180.000    0.000   0
 BI8      CONST_3  OAX    CAV    CAJ    CAI      180.000    0.000   0
 BI8      CONST_4  CAV    CAJ    CAK    CAL      180.000    0.000   0
 BI8      CONST_5  CAJ    CAK    CAM    CAN      180.000    0.000   0
 BI8      CONST_6  CAJ    CAK    CAL    NAO      180.000    0.000   0
 BI8      CONST_7  CAK    CAL    NAO    CB0      180.000    0.000   0
 BI8      CONST_8  CAL    NAO    CAN    CAM        0.000    0.000   0
 BI8      CONST_9  NAO    CAN    CAS    CAR      180.000    0.000   0
 BI8      CONST_10 CAN    CAS    CAR    CAQ        0.000    0.000   0
 BI8      CONST_11 CAS    CAR    CAQ    CAP        0.000    0.000   0
 BI8      CONST_12 CAR    CAQ    CAP    CAM        0.000    0.000   0
 BI8      CONST_13 NAO    CAN    CAM    CAK        0.000    0.000   0
 BI8      CONST_14 CAN    CAM    CAP    CAQ        0.000    0.000   0
 BI8      var_1    CAL    NAO    CB0    HB01      90.060   20.000   1
 BI8      CONST_15 CAV    CAJ    CAI    CAG      180.000    0.000   0
 BI8      CONST_16 CAJ    CAI    CAT    NAU        0.000    0.000   0
 BI8      CONST_17 CAJ    CAI    CAG    CAD      180.000    0.000   0
 BI8      CONST_18 CAI    CAG    CAW    NAH      180.000    0.000   0
 BI8      CONST_19 CAI    CAG    CAD    CAE      180.000    0.000   0
 BI8      CONST_20 CAG    CAD    CAC    CAB      180.000    0.000   0
 BI8      CONST_21 CAD    CAC    CAB    CAA        0.000    0.000   0
 BI8      CONST_22 CAC    CAB    CAA    CAF        0.000    0.000   0
 BI8      CONST_23 CAB    CAA    CAF    CAE        0.000    0.000   0
 BI8      CONST_24 CAG    CAD    CAE    NAH        0.000    0.000   0
 BI8      CONST_25 CAD    CAE    CAF    CAA        0.000    0.000   0
 BI8      CONST_26 CAD    CAE    NAH    CAY      180.000    0.000   0
 BI8      CONST_27 CAE    NAH    CAW    CAG        0.000    0.000   0
 BI8      var_2    CAE    NAH    CAY    CBA      -90.056   20.000   1
 BI8      var_3    NAH    CAY    CBA    CBB     -179.930   20.000   3
 BI8      var_4    CAY    CBA    CBB    NBC     -179.991   20.000   3
 BI8      var_5    CBA    CBB    NBC    HBC1     179.949   20.000   1
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
 BI8      plan-1    NBC       0.020
 BI8      plan-1    CBB       0.020
 BI8      plan-1    HBC1      0.020
 BI8      plan-1    HBC2      0.020
 BI8      plan-2    NAH       0.020
 BI8      plan-2    CAY       0.020
 BI8      plan-2    CAW       0.020
 BI8      plan-2    CAE       0.020
 BI8      plan-2    CAG       0.020
 BI8      plan-2    HAW       0.020
 BI8      plan-2    CAF       0.020
 BI8      plan-2    CAD       0.020
 BI8      plan-2    CAA       0.020
 BI8      plan-2    CAB       0.020
 BI8      plan-2    CAC       0.020
 BI8      plan-2    HAF       0.020
 BI8      plan-2    HAA       0.020
 BI8      plan-2    HAB       0.020
 BI8      plan-2    HAC       0.020
 BI8      plan-2    CAI       0.020
 BI8      plan-3    CAI       0.020
 BI8      plan-3    CAG       0.020
 BI8      plan-3    CAT       0.020
 BI8      plan-3    CAJ       0.020
 BI8      plan-3    NAU       0.020
 BI8      plan-3    CAV       0.020
 BI8      plan-3    OAZ       0.020
 BI8      plan-3    HAU       0.020
 BI8      plan-3    OAX       0.020
 BI8      plan-3    CAK       0.020
 BI8      plan-4    CAK       0.020
 BI8      plan-4    CAJ       0.020
 BI8      plan-4    CAM       0.020
 BI8      plan-4    CAL       0.020
 BI8      plan-4    NAO       0.020
 BI8      plan-4    CAP       0.020
 BI8      plan-4    CAN       0.020
 BI8      plan-4    CAQ       0.020
 BI8      plan-4    CAR       0.020
 BI8      plan-4    CAS       0.020
 BI8      plan-4    HAP       0.020
 BI8      plan-4    HAQ       0.020
 BI8      plan-4    HAR       0.020
 BI8      plan-4    HAS       0.020
 BI8      plan-4    CB0       0.020
 BI8      plan-4    HAL       0.020
# ------------------------------------------------------
