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
BI3      BI3 '3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-' non-polymer        49  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BI3
#
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
 BI3           OAX    O    O         0.000      0.000    0.000    0.000
 BI3           CAV    C    CR5       0.000     -1.130    0.326   -0.305
 BI3           NAU    N    NR15      0.000     -1.465    1.136   -1.324
 BI3           HAU    H    H         0.000     -0.786    1.585   -1.971
 BI3           CAT    C    CR5       0.000     -2.798    1.284   -1.390
 BI3           OAZ    O    O         0.000     -3.396    1.957   -2.205
 BI3           CAJ    C    CR5       0.000     -2.366   -0.105    0.381
 BI3           CAK    C    CR5       0.000     -2.464   -0.995    1.549
 BI3           CAL    C    CR15      0.000     -2.588   -2.353    1.531
 BI3           HAL    H    H         0.000     -2.630   -2.963    0.638
 BI3           NAO    N    NR15      0.000     -2.651   -2.824    2.806
 BI3           HAO    H    H         0.000     -2.746   -3.827    3.065
 BI3           CAN    C    CR56      0.000     -2.570   -1.782    3.706
 BI3           CAS    C    CR16      0.000     -2.586   -1.721    5.095
 BI3           HAS    H    H         0.000     -2.677   -2.630    5.676
 BI3           CAR    C    CR16      0.000     -2.485   -0.504    5.732
 BI3           HAR    H    H         0.000     -2.498   -0.462    6.815
 BI3           CAQ    C    CR16      0.000     -2.367    0.669    5.000
 BI3           HAQ    H    H         0.000     -2.287    1.619    5.514
 BI3           CAP    C    CR16      0.000     -2.349    0.629    3.622
 BI3           HAP    H    H         0.000     -2.263    1.547    3.053
 BI3           CAM    C    CR56      0.000     -2.444   -0.595    2.967
 BI3           CAI    C    CR5       0.000     -3.415    0.501   -0.300
 BI3           CAG    C    CR5       0.000     -4.851    0.381    0.002
 BI3           CAW    C    CR15      0.000     -5.579    1.180    0.833
 BI3           HAW    H    H         0.000     -5.186    2.021    1.390
 BI3           CAD    C    CR56      0.000     -5.784   -0.622   -0.536
 BI3           CAC    C    CR16      0.000     -5.649   -1.692   -1.419
 BI3           HAC    H    H         0.000     -4.685   -1.915   -1.860
 BI3           CAB    C    CR16      0.000     -6.747   -2.464   -1.727
 BI3           HAB    H    H         0.000     -6.646   -3.296   -2.413
 BI3           CAA    C    CR16      0.000     -7.983   -2.182   -1.164
 BI3           HAA    H    H         0.000     -8.839   -2.795   -1.414
 BI3           CAF    C    CR16      0.000     -8.131   -1.127   -0.289
 BI3           HAF    H    H         0.000     -9.100   -0.913    0.143
 BI3           CAE    C    CR56      0.000     -7.034   -0.338    0.039
 BI3           NAH    N    NR5       0.000     -6.872    0.761    0.857
 BI3           CAY    C    CH2       0.000     -7.941    1.381    1.643
 BI3           HAY1   H    H         0.000     -7.519    1.820    2.548
 BI3           HAY2   H    H         0.000     -8.678    0.622    1.917
 BI3           CBA    C    CH2       0.000     -8.617    2.473    0.811
 BI3           HBA1   H    H         0.000     -9.040    2.031   -0.094
 BI3           HBA2   H    H         0.000     -7.879    3.229    0.536
 BI3           CBB    C    CH2       0.000     -9.733    3.121    1.633
 BI3           HBB1   H    H         0.000     -9.309    3.562    2.538
 BI3           HBB2   H    H         0.000    -10.469    2.363    1.909
 BI3           NBC    N    NH2       0.000    -10.383    4.169    0.835
 BI3           HBC2   H    H         0.000    -11.348    4.066    0.544
 BI3           HBC1   H    H         0.000     -9.871    5.002    0.570
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
 BI3      OAX    n/a    CAV    START
 BI3      CAV    OAX    CAJ    .
 BI3      NAU    CAV    CAT    .
 BI3      HAU    NAU    .      .
 BI3      CAT    NAU    OAZ    .
 BI3      OAZ    CAT    .      .
 BI3      CAJ    CAV    CAI    .
 BI3      CAK    CAJ    CAL    .
 BI3      CAL    CAK    NAO    .
 BI3      HAL    CAL    .      .
 BI3      NAO    CAL    CAN    .
 BI3      HAO    NAO    .      .
 BI3      CAN    NAO    CAM    .
 BI3      CAS    CAN    CAR    .
 BI3      HAS    CAS    .      .
 BI3      CAR    CAS    CAQ    .
 BI3      HAR    CAR    .      .
 BI3      CAQ    CAR    CAP    .
 BI3      HAQ    CAQ    .      .
 BI3      CAP    CAQ    HAP    .
 BI3      HAP    CAP    .      .
 BI3      CAM    CAN    .      .
 BI3      CAI    CAJ    CAG    .
 BI3      CAG    CAI    CAD    .
 BI3      CAW    CAG    HAW    .
 BI3      HAW    CAW    .      .
 BI3      CAD    CAG    CAE    .
 BI3      CAC    CAD    CAB    .
 BI3      HAC    CAC    .      .
 BI3      CAB    CAC    CAA    .
 BI3      HAB    CAB    .      .
 BI3      CAA    CAB    CAF    .
 BI3      HAA    CAA    .      .
 BI3      CAF    CAA    HAF    .
 BI3      HAF    CAF    .      .
 BI3      CAE    CAD    NAH    .
 BI3      NAH    CAE    CAY    .
 BI3      CAY    NAH    CBA    .
 BI3      HAY1   CAY    .      .
 BI3      HAY2   CAY    .      .
 BI3      CBA    CAY    CBB    .
 BI3      HBA1   CBA    .      .
 BI3      HBA2   CBA    .      .
 BI3      CBB    CBA    NBC    .
 BI3      HBB1   CBB    .      .
 BI3      HBB2   CBB    .      .
 BI3      NBC    CBB    HBC1   .
 BI3      HBC2   NBC    .      .
 BI3      HBC1   NBC    .      END
 BI3      NAH    CAW    .    ADD
 BI3      CAE    CAF    .    ADD
 BI3      CAI    CAT    .    ADD
 BI3      CAK    CAM    .    ADD
 BI3      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
 BI3      NBC    CBB       single      1.450    0.020
 BI3      HBC1   NBC       single      1.010    0.020
 BI3      HBC2   NBC       single      1.010    0.020
 BI3      CBB    CBA       single      1.524    0.020
 BI3      HBB1   CBB       single      1.092    0.020
 BI3      HBB2   CBB       single      1.092    0.020
 BI3      CBA    CAY       single      1.524    0.020
 BI3      HBA1   CBA       single      1.092    0.020
 BI3      HBA2   CBA       single      1.092    0.020
 BI3      CAY    NAH       single      1.462    0.020
 BI3      HAY1   CAY       single      1.092    0.020
 BI3      HAY2   CAY       single      1.092    0.020
 BI3      NAH    CAW       single      1.337    0.020
 BI3      NAH    CAE       single      1.337    0.020
 BI3      CAW    CAG       double      1.387    0.020
 BI3      HAW    CAW       single      1.083    0.020
 BI3      CAE    CAF       single      1.390    0.020
 BI3      CAE    CAD       double      1.490    0.020
 BI3      CAF    CAA       double      1.390    0.020
 BI3      HAF    CAF       single      1.083    0.020
 BI3      CAA    CAB       single      1.390    0.020
 BI3      HAA    CAA       single      1.083    0.020
 BI3      CAB    CAC       double      1.390    0.020
 BI3      HAB    CAB       single      1.083    0.020
 BI3      CAC    CAD       single      1.390    0.020
 BI3      HAC    CAC       single      1.083    0.020
 BI3      CAD    CAG       single      1.490    0.020
 BI3      CAG    CAI       single      1.490    0.020
 BI3      CAI    CAT       single      1.490    0.020
 BI3      CAI    CAJ       double      1.490    0.020
 BI3      OAZ    CAT       double      1.285    0.020
 BI3      CAT    NAU       single      1.340    0.020
 BI3      NAU    CAV       single      1.340    0.020
 BI3      HAU    NAU       single      1.040    0.020
 BI3      CAV    OAX       double      1.285    0.020
 BI3      CAJ    CAV       single      1.490    0.020
 BI3      CAK    CAJ       single      1.490    0.020
 BI3      CAK    CAM       single      1.490    0.020
 BI3      CAL    CAK       double      1.387    0.020
 BI3      CAM    CAP       single      1.390    0.020
 BI3      CAM    CAN       double      1.490    0.020
 BI3      CAP    CAQ       double      1.390    0.020
 BI3      HAP    CAP       single      1.083    0.020
 BI3      CAQ    CAR       single      1.390    0.020
 BI3      HAQ    CAQ       single      1.083    0.020
 BI3      CAR    CAS       double      1.390    0.020
 BI3      HAR    CAR       single      1.083    0.020
 BI3      CAS    CAN       single      1.390    0.020
 BI3      HAS    CAS       single      1.083    0.020
 BI3      CAN    NAO       single      1.340    0.020
 BI3      NAO    CAL       single      1.350    0.020
 BI3      HAO    NAO       single      1.040    0.020
 BI3      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
 BI3      OAX    CAV    NAU     108.000    3.000
 BI3      OAX    CAV    CAJ     108.000    3.000
 BI3      NAU    CAV    CAJ     108.000    3.000
 BI3      CAV    NAU    HAU     126.000    3.000
 BI3      CAV    NAU    CAT     108.000    3.000
 BI3      HAU    NAU    CAT     126.000    3.000
 BI3      NAU    CAT    OAZ     108.000    3.000
 BI3      NAU    CAT    CAI     108.000    3.000
 BI3      OAZ    CAT    CAI     108.000    3.000
 BI3      CAV    CAJ    CAK     108.000    3.000
 BI3      CAV    CAJ    CAI     108.000    3.000
 BI3      CAK    CAJ    CAI     108.000    3.000
 BI3      CAJ    CAK    CAL     108.000    3.000
 BI3      CAJ    CAK    CAM     108.000    3.000
 BI3      CAL    CAK    CAM     108.000    3.000
 BI3      CAK    CAL    HAL     126.000    3.000
 BI3      CAK    CAL    NAO     108.000    3.000
 BI3      HAL    CAL    NAO     126.000    3.000
 BI3      CAL    NAO    HAO     126.000    3.000
 BI3      CAL    NAO    CAN     108.000    3.000
 BI3      HAO    NAO    CAN     126.000    3.000
 BI3      NAO    CAN    CAS     132.000    3.000
 BI3      NAO    CAN    CAM     108.000    3.000
 BI3      CAS    CAN    CAM     120.000    3.000
 BI3      CAN    CAS    HAS     120.000    3.000
 BI3      CAN    CAS    CAR     120.000    3.000
 BI3      HAS    CAS    CAR     120.000    3.000
 BI3      CAS    CAR    HAR     120.000    3.000
 BI3      CAS    CAR    CAQ     120.000    3.000
 BI3      HAR    CAR    CAQ     120.000    3.000
 BI3      CAR    CAQ    HAQ     120.000    3.000
 BI3      CAR    CAQ    CAP     120.000    3.000
 BI3      HAQ    CAQ    CAP     120.000    3.000
 BI3      CAQ    CAP    HAP     120.000    3.000
 BI3      CAQ    CAP    CAM     120.000    3.000
 BI3      HAP    CAP    CAM     120.000    3.000
 BI3      CAN    CAM    CAK     108.000    3.000
 BI3      CAN    CAM    CAP     120.000    3.000
 BI3      CAK    CAM    CAP     126.000    3.000
 BI3      CAJ    CAI    CAG     108.000    3.000
 BI3      CAJ    CAI    CAT     108.000    3.000
 BI3      CAG    CAI    CAT     108.000    3.000
 BI3      CAI    CAG    CAW     108.000    3.000
 BI3      CAI    CAG    CAD     108.000    3.000
 BI3      CAW    CAG    CAD     108.000    3.000
 BI3      CAG    CAW    HAW     126.000    3.000
 BI3      CAG    CAW    NAH     108.000    3.000
 BI3      HAW    CAW    NAH     126.000    3.000
 BI3      CAG    CAD    CAC     126.000    3.000
 BI3      CAG    CAD    CAE     108.000    3.000
 BI3      CAC    CAD    CAE     120.000    3.000
 BI3      CAD    CAC    HAC     120.000    3.000
 BI3      CAD    CAC    CAB     120.000    3.000
 BI3      HAC    CAC    CAB     120.000    3.000
 BI3      CAC    CAB    HAB     120.000    3.000
 BI3      CAC    CAB    CAA     120.000    3.000
 BI3      HAB    CAB    CAA     120.000    3.000
 BI3      CAB    CAA    HAA     120.000    3.000
 BI3      CAB    CAA    CAF     120.000    3.000
 BI3      HAA    CAA    CAF     120.000    3.000
 BI3      CAA    CAF    HAF     120.000    3.000
 BI3      CAA    CAF    CAE     120.000    3.000
 BI3      HAF    CAF    CAE     120.000    3.000
 BI3      CAD    CAE    NAH     108.000    3.000
 BI3      CAD    CAE    CAF     120.000    3.000
 BI3      NAH    CAE    CAF     132.000    3.000
 BI3      CAE    NAH    CAY     126.000    3.000
 BI3      CAE    NAH    CAW     108.000    3.000
 BI3      CAY    NAH    CAW     126.000    3.000
 BI3      NAH    CAY    HAY1    109.500    3.000
 BI3      NAH    CAY    HAY2    109.500    3.000
 BI3      NAH    CAY    CBA     109.500    3.000
 BI3      HAY1   CAY    HAY2    107.900    3.000
 BI3      HAY1   CAY    CBA     109.470    3.000
 BI3      HAY2   CAY    CBA     109.470    3.000
 BI3      CAY    CBA    HBA1    109.470    3.000
 BI3      CAY    CBA    HBA2    109.470    3.000
 BI3      CAY    CBA    CBB     111.000    3.000
 BI3      HBA1   CBA    HBA2    107.900    3.000
 BI3      HBA1   CBA    CBB     109.470    3.000
 BI3      HBA2   CBA    CBB     109.470    3.000
 BI3      CBA    CBB    HBB1    109.470    3.000
 BI3      CBA    CBB    HBB2    109.470    3.000
 BI3      CBA    CBB    NBC     109.470    3.000
 BI3      HBB1   CBB    HBB2    107.900    3.000
 BI3      HBB1   CBB    NBC     109.470    3.000
 BI3      HBB2   CBB    NBC     109.470    3.000
 BI3      CBB    NBC    HBC2    120.000    3.000
 BI3      CBB    NBC    HBC1    120.000    3.000
 BI3      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
 BI3      CONST_1  OAX    CAV    NAU    CAT      180.000    0.000   0
 BI3      CONST_2  CAV    NAU    CAT    OAZ      180.000    0.000   0
 BI3      CONST_3  OAX    CAV    CAJ    CAI      180.000    0.000   0
 BI3      CONST_4  CAV    CAJ    CAK    CAL      180.000    0.000   0
 BI3      CONST_5  CAJ    CAK    CAM    CAN      180.000    0.000   0
 BI3      CONST_6  CAJ    CAK    CAL    NAO      180.000    0.000   0
 BI3      CONST_7  CAK    CAL    NAO    CAN        0.000    0.000   0
 BI3      CONST_8  CAL    NAO    CAN    CAM        0.000    0.000   0
 BI3      CONST_9  NAO    CAN    CAS    CAR      180.000    0.000   0
 BI3      CONST_10 CAN    CAS    CAR    CAQ        0.000    0.000   0
 BI3      CONST_11 CAS    CAR    CAQ    CAP        0.000    0.000   0
 BI3      CONST_12 CAR    CAQ    CAP    CAM        0.000    0.000   0
 BI3      CONST_13 NAO    CAN    CAM    CAK        0.000    0.000   0
 BI3      CONST_14 CAN    CAM    CAP    CAQ        0.000    0.000   0
 BI3      CONST_15 CAV    CAJ    CAI    CAG      180.000    0.000   0
 BI3      CONST_16 CAJ    CAI    CAT    NAU        0.000    0.000   0
 BI3      CONST_17 CAJ    CAI    CAG    CAD      180.000    0.000   0
 BI3      CONST_18 CAI    CAG    CAW    NAH      180.000    0.000   0
 BI3      CONST_19 CAI    CAG    CAD    CAE      180.000    0.000   0
 BI3      CONST_20 CAG    CAD    CAC    CAB      180.000    0.000   0
 BI3      CONST_21 CAD    CAC    CAB    CAA        0.000    0.000   0
 BI3      CONST_22 CAC    CAB    CAA    CAF        0.000    0.000   0
 BI3      CONST_23 CAB    CAA    CAF    CAE        0.000    0.000   0
 BI3      CONST_24 CAG    CAD    CAE    NAH        0.000    0.000   0
 BI3      CONST_25 CAD    CAE    CAF    CAA        0.000    0.000   0
 BI3      CONST_26 CAD    CAE    NAH    CAY      180.000    0.000   0
 BI3      CONST_27 CAE    NAH    CAW    CAG        0.000    0.000   0
 BI3      var_1    CAE    NAH    CAY    CBA      -90.340   20.000   1
 BI3      var_2    NAH    CAY    CBA    CBB     -179.929   20.000   3
 BI3      var_3    CAY    CBA    CBB    NBC     -179.955   20.000   3
 BI3      var_4    CBA    CBB    NBC    HBC1     -66.190   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
 BI3      plan-1    NBC       0.020
 BI3      plan-1    CBB       0.020
 BI3      plan-1    HBC1      0.020
 BI3      plan-1    HBC2      0.020
 BI3      plan-2    NAH       0.020
 BI3      plan-2    CAY       0.020
 BI3      plan-2    CAW       0.020
 BI3      plan-2    CAE       0.020
 BI3      plan-2    CAG       0.020
 BI3      plan-2    HAW       0.020
 BI3      plan-2    CAF       0.020
 BI3      plan-2    CAD       0.020
 BI3      plan-2    CAA       0.020
 BI3      plan-2    CAB       0.020
 BI3      plan-2    CAC       0.020
 BI3      plan-2    HAF       0.020
 BI3      plan-2    HAA       0.020
 BI3      plan-2    HAB       0.020
 BI3      plan-2    HAC       0.020
 BI3      plan-2    CAI       0.020
 BI3      plan-3    CAI       0.020
 BI3      plan-3    CAG       0.020
 BI3      plan-3    CAT       0.020
 BI3      plan-3    CAJ       0.020
 BI3      plan-3    NAU       0.020
 BI3      plan-3    CAV       0.020
 BI3      plan-3    OAZ       0.020
 BI3      plan-3    HAU       0.020
 BI3      plan-3    OAX       0.020
 BI3      plan-3    CAK       0.020
 BI3      plan-4    CAK       0.020
 BI3      plan-4    CAJ       0.020
 BI3      plan-4    CAM       0.020
 BI3      plan-4    CAL       0.020
 BI3      plan-4    NAO       0.020
 BI3      plan-4    CAP       0.020
 BI3      plan-4    CAN       0.020
 BI3      plan-4    CAQ       0.020
 BI3      plan-4    CAR       0.020
 BI3      plan-4    CAS       0.020
 BI3      plan-4    HAP       0.020
 BI3      plan-4    HAQ       0.020
 BI3      plan-4    HAR       0.020
 BI3      plan-4    HAS       0.020
 BI3      plan-4    HAO       0.020
 BI3      plan-4    HAL       0.020
# ------------------------------------------------------
