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
BI1      BI1 '3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-IN' non-polymer        55  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BI1
#
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
 BI1           OAX    O    O         0.000      0.000    0.000    0.000
 BI1           CAV    C    CR5       0.000     -0.975   -0.189    0.699
 BI1           NAU    N    NR15      0.000     -1.013   -0.957    1.801
 BI1           HAU    H    H         0.000     -0.203   -1.487    2.183
 BI1           CAT    C    CR5       0.000     -2.243   -0.947    2.341
 BI1           OAZ    O    O         0.000     -2.582   -1.547    3.343
 BI1           CAJ    C    CR5       0.000     -2.319    0.387    0.479
 BI1           CAK    C    CR5       0.000     -2.727    1.286   -0.611
 BI1           CAL    C    CR15      0.000     -2.684    2.649   -0.605
 BI1           HAL    H    H         0.000     -2.336    3.258    0.220
 BI1           NAO    N    NR15      0.000     -3.145    3.128   -1.792
 BI1           HAO    H    H         0.000     -3.214    4.136   -2.039
 BI1           CAN    C    CR56      0.000     -3.507    2.087   -2.621
 BI1           CAS    C    CR16      0.000     -4.025    2.033   -3.910
 BI1           HAS    H    H         0.000     -4.216    2.948   -4.455
 BI1           CAR    C    CR16      0.000     -4.294    0.813   -4.493
 BI1           HAR    H    H         0.000     -4.697    0.777   -5.498
 BI1           CAQ    C    CR16      0.000     -4.055   -0.367   -3.805
 BI1           HAQ    H    H         0.000     -4.271   -1.318   -4.275
 BI1           CAP    C    CR16      0.000     -3.542   -0.335   -2.526
 BI1           HAP    H    H         0.000     -3.361   -1.257   -1.989
 BI1           CAM    C    CR56      0.000     -3.259    0.890   -1.927
 BI1           CAI    C    CR5       0.000     -3.116   -0.093    1.511
 BI1           CAG    C    CR5       0.000     -4.543    0.196    1.735
 BI1           CAW    C    CR15      0.000     -5.604   -0.508    1.247
 BI1           HAW    H    H         0.000     -5.533   -1.388    0.620
 BI1           CAD    C    CR56      0.000     -5.103    1.302    2.529
 BI1           CAC    C    CR16      0.000     -4.543    2.346    3.263
 BI1           HAC    H    H         0.000     -3.467    2.452    3.324
 BI1           CAB    C    CR16      0.000     -5.366    3.242    3.911
 BI1           HAB    H    H         0.000     -4.934    4.054    4.484
 BI1           CAA    C    CR16      0.000     -6.744    3.109    3.834
 BI1           HAA    H    H         0.000     -7.381    3.820    4.346
 BI1           CAF    C    CR16      0.000     -7.311    2.082    3.110
 BI1           HAF    H    H         0.000     -8.389    1.986    3.060
 BI1           CAE    C    CR56      0.000     -6.499    1.171    2.446
 BI1           NAH    N    NR5       0.000     -6.764    0.063    1.668
 BI1           CAY    C    CH2       0.000     -8.105   -0.424    1.337
 BI1           HAY1   H    H         0.000     -8.085   -0.909    0.359
 BI1           HAY2   H    H         0.000     -8.801    0.417    1.310
 BI1           CBA    C    CH2       0.000     -8.559   -1.430    2.397
 BI1           HBA1   H    H         0.000     -8.579   -0.944    3.375
 BI1           HBA2   H    H         0.000     -7.861   -2.270    2.424
 BI1           CBB    C    CH2       0.000     -9.959   -1.939    2.050
 BI1           HBB1   H    H         0.000     -9.938   -2.424    1.072
 BI1           HBB2   H    H         0.000    -10.655   -1.099    2.024
 BI1           NBC    N    NT        0.000    -10.394   -2.906    3.068
 BI1           CBE    C    CH3       0.000     -9.509   -4.073    2.948
 BI1           HBE3   H    H         0.000     -9.850   -4.843    3.590
 BI1           HBE2   H    H         0.000     -9.515   -4.419    1.947
 BI1           HBE1   H    H         0.000     -8.523   -3.797    3.220
 BI1           CBD    C    CH3       0.000    -11.738   -3.354    2.678
 BI1           HBD3   H    H         0.000    -12.391   -2.521    2.645
 BI1           HBD2   H    H         0.000    -11.695   -3.807    1.722
 BI1           HBD1   H    H         0.000    -12.095   -4.056    3.386
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
 BI1      OAX    n/a    CAV    START
 BI1      CAV    OAX    CAJ    .
 BI1      NAU    CAV    CAT    .
 BI1      HAU    NAU    .      .
 BI1      CAT    NAU    OAZ    .
 BI1      OAZ    CAT    .      .
 BI1      CAJ    CAV    CAI    .
 BI1      CAK    CAJ    CAL    .
 BI1      CAL    CAK    NAO    .
 BI1      HAL    CAL    .      .
 BI1      NAO    CAL    CAN    .
 BI1      HAO    NAO    .      .
 BI1      CAN    NAO    CAM    .
 BI1      CAS    CAN    CAR    .
 BI1      HAS    CAS    .      .
 BI1      CAR    CAS    CAQ    .
 BI1      HAR    CAR    .      .
 BI1      CAQ    CAR    CAP    .
 BI1      HAQ    CAQ    .      .
 BI1      CAP    CAQ    HAP    .
 BI1      HAP    CAP    .      .
 BI1      CAM    CAN    .      .
 BI1      CAI    CAJ    CAG    .
 BI1      CAG    CAI    CAD    .
 BI1      CAW    CAG    HAW    .
 BI1      HAW    CAW    .      .
 BI1      CAD    CAG    CAE    .
 BI1      CAC    CAD    CAB    .
 BI1      HAC    CAC    .      .
 BI1      CAB    CAC    CAA    .
 BI1      HAB    CAB    .      .
 BI1      CAA    CAB    CAF    .
 BI1      HAA    CAA    .      .
 BI1      CAF    CAA    HAF    .
 BI1      HAF    CAF    .      .
 BI1      CAE    CAD    NAH    .
 BI1      NAH    CAE    CAY    .
 BI1      CAY    NAH    CBA    .
 BI1      HAY1   CAY    .      .
 BI1      HAY2   CAY    .      .
 BI1      CBA    CAY    CBB    .
 BI1      HBA1   CBA    .      .
 BI1      HBA2   CBA    .      .
 BI1      CBB    CBA    NBC    .
 BI1      HBB1   CBB    .      .
 BI1      HBB2   CBB    .      .
 BI1      NBC    CBB    CBD    .
 BI1      CBE    NBC    HBE1   .
 BI1      HBE3   CBE    .      .
 BI1      HBE2   CBE    .      .
 BI1      HBE1   CBE    .      .
 BI1      CBD    NBC    HBD1   .
 BI1      HBD3   CBD    .      .
 BI1      HBD2   CBD    .      .
 BI1      HBD1   CBD    .      END
 BI1      NAH    CAW    .    ADD
 BI1      CAE    CAF    .    ADD
 BI1      CAI    CAT    .    ADD
 BI1      CAK    CAM    .    ADD
 BI1      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
 BI1      CBD    NBC       single      1.469    0.020
 BI1      HBD1   CBD       single      1.059    0.020
 BI1      HBD2   CBD       single      1.059    0.020
 BI1      HBD3   CBD       single      1.059    0.020
 BI1      CBE    NBC       single      1.469    0.020
 BI1      NBC    CBB       single      1.469    0.020
 BI1      HBE1   CBE       single      1.059    0.020
 BI1      HBE2   CBE       single      1.059    0.020
 BI1      HBE3   CBE       single      1.059    0.020
 BI1      CBB    CBA       single      1.524    0.020
 BI1      HBB1   CBB       single      1.092    0.020
 BI1      HBB2   CBB       single      1.092    0.020
 BI1      CBA    CAY       single      1.524    0.020
 BI1      HBA1   CBA       single      1.092    0.020
 BI1      HBA2   CBA       single      1.092    0.020
 BI1      CAY    NAH       single      1.462    0.020
 BI1      HAY1   CAY       single      1.092    0.020
 BI1      HAY2   CAY       single      1.092    0.020
 BI1      NAH    CAW       single      1.337    0.020
 BI1      NAH    CAE       single      1.337    0.020
 BI1      CAW    CAG       double      1.387    0.020
 BI1      HAW    CAW       single      1.083    0.020
 BI1      CAE    CAF       single      1.390    0.020
 BI1      CAE    CAD       double      1.490    0.020
 BI1      CAF    CAA       double      1.390    0.020
 BI1      HAF    CAF       single      1.083    0.020
 BI1      CAA    CAB       single      1.390    0.020
 BI1      HAA    CAA       single      1.083    0.020
 BI1      CAB    CAC       double      1.390    0.020
 BI1      HAB    CAB       single      1.083    0.020
 BI1      CAC    CAD       single      1.390    0.020
 BI1      HAC    CAC       single      1.083    0.020
 BI1      CAD    CAG       single      1.490    0.020
 BI1      CAG    CAI       single      1.490    0.020
 BI1      CAI    CAT       single      1.490    0.020
 BI1      CAI    CAJ       double      1.490    0.020
 BI1      OAZ    CAT       double      1.285    0.020
 BI1      CAT    NAU       single      1.340    0.020
 BI1      NAU    CAV       single      1.340    0.020
 BI1      HAU    NAU       single      1.040    0.020
 BI1      CAV    OAX       double      1.285    0.020
 BI1      CAJ    CAV       single      1.490    0.020
 BI1      CAK    CAJ       single      1.490    0.020
 BI1      CAK    CAM       single      1.490    0.020
 BI1      CAL    CAK       double      1.387    0.020
 BI1      CAM    CAP       single      1.390    0.020
 BI1      CAM    CAN       double      1.490    0.020
 BI1      CAP    CAQ       double      1.390    0.020
 BI1      HAP    CAP       single      1.083    0.020
 BI1      CAQ    CAR       single      1.390    0.020
 BI1      HAQ    CAQ       single      1.083    0.020
 BI1      CAR    CAS       double      1.390    0.020
 BI1      HAR    CAR       single      1.083    0.020
 BI1      CAS    CAN       single      1.390    0.020
 BI1      HAS    CAS       single      1.083    0.020
 BI1      CAN    NAO       single      1.340    0.020
 BI1      NAO    CAL       single      1.350    0.020
 BI1      HAO    NAO       single      1.040    0.020
 BI1      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
 BI1      OAX    CAV    NAU     108.000    3.000
 BI1      OAX    CAV    CAJ     108.000    3.000
 BI1      NAU    CAV    CAJ     108.000    3.000
 BI1      CAV    NAU    HAU     126.000    3.000
 BI1      CAV    NAU    CAT     108.000    3.000
 BI1      HAU    NAU    CAT     126.000    3.000
 BI1      NAU    CAT    OAZ     108.000    3.000
 BI1      NAU    CAT    CAI     108.000    3.000
 BI1      OAZ    CAT    CAI     108.000    3.000
 BI1      CAV    CAJ    CAK     108.000    3.000
 BI1      CAV    CAJ    CAI     108.000    3.000
 BI1      CAK    CAJ    CAI     108.000    3.000
 BI1      CAJ    CAK    CAL     108.000    3.000
 BI1      CAJ    CAK    CAM     108.000    3.000
 BI1      CAL    CAK    CAM     108.000    3.000
 BI1      CAK    CAL    HAL     126.000    3.000
 BI1      CAK    CAL    NAO     108.000    3.000
 BI1      HAL    CAL    NAO     126.000    3.000
 BI1      CAL    NAO    HAO     126.000    3.000
 BI1      CAL    NAO    CAN     108.000    3.000
 BI1      HAO    NAO    CAN     126.000    3.000
 BI1      NAO    CAN    CAS     132.000    3.000
 BI1      NAO    CAN    CAM     108.000    3.000
 BI1      CAS    CAN    CAM     120.000    3.000
 BI1      CAN    CAS    HAS     120.000    3.000
 BI1      CAN    CAS    CAR     120.000    3.000
 BI1      HAS    CAS    CAR     120.000    3.000
 BI1      CAS    CAR    HAR     120.000    3.000
 BI1      CAS    CAR    CAQ     120.000    3.000
 BI1      HAR    CAR    CAQ     120.000    3.000
 BI1      CAR    CAQ    HAQ     120.000    3.000
 BI1      CAR    CAQ    CAP     120.000    3.000
 BI1      HAQ    CAQ    CAP     120.000    3.000
 BI1      CAQ    CAP    HAP     120.000    3.000
 BI1      CAQ    CAP    CAM     120.000    3.000
 BI1      HAP    CAP    CAM     120.000    3.000
 BI1      CAN    CAM    CAK     108.000    3.000
 BI1      CAN    CAM    CAP     120.000    3.000
 BI1      CAK    CAM    CAP     126.000    3.000
 BI1      CAJ    CAI    CAG     108.000    3.000
 BI1      CAJ    CAI    CAT     108.000    3.000
 BI1      CAG    CAI    CAT     108.000    3.000
 BI1      CAI    CAG    CAW     108.000    3.000
 BI1      CAI    CAG    CAD     108.000    3.000
 BI1      CAW    CAG    CAD     108.000    3.000
 BI1      CAG    CAW    HAW     126.000    3.000
 BI1      CAG    CAW    NAH     108.000    3.000
 BI1      HAW    CAW    NAH     126.000    3.000
 BI1      CAG    CAD    CAC     126.000    3.000
 BI1      CAG    CAD    CAE     108.000    3.000
 BI1      CAC    CAD    CAE     120.000    3.000
 BI1      CAD    CAC    HAC     120.000    3.000
 BI1      CAD    CAC    CAB     120.000    3.000
 BI1      HAC    CAC    CAB     120.000    3.000
 BI1      CAC    CAB    HAB     120.000    3.000
 BI1      CAC    CAB    CAA     120.000    3.000
 BI1      HAB    CAB    CAA     120.000    3.000
 BI1      CAB    CAA    HAA     120.000    3.000
 BI1      CAB    CAA    CAF     120.000    3.000
 BI1      HAA    CAA    CAF     120.000    3.000
 BI1      CAA    CAF    HAF     120.000    3.000
 BI1      CAA    CAF    CAE     120.000    3.000
 BI1      HAF    CAF    CAE     120.000    3.000
 BI1      CAD    CAE    NAH     108.000    3.000
 BI1      CAD    CAE    CAF     120.000    3.000
 BI1      NAH    CAE    CAF     132.000    3.000
 BI1      CAE    NAH    CAY     126.000    3.000
 BI1      CAE    NAH    CAW     108.000    3.000
 BI1      CAY    NAH    CAW     126.000    3.000
 BI1      NAH    CAY    HAY1    109.500    3.000
 BI1      NAH    CAY    HAY2    109.500    3.000
 BI1      NAH    CAY    CBA     109.500    3.000
 BI1      HAY1   CAY    HAY2    107.900    3.000
 BI1      HAY1   CAY    CBA     109.470    3.000
 BI1      HAY2   CAY    CBA     109.470    3.000
 BI1      CAY    CBA    HBA1    109.470    3.000
 BI1      CAY    CBA    HBA2    109.470    3.000
 BI1      CAY    CBA    CBB     111.000    3.000
 BI1      HBA1   CBA    HBA2    107.900    3.000
 BI1      HBA1   CBA    CBB     109.470    3.000
 BI1      HBA2   CBA    CBB     109.470    3.000
 BI1      CBA    CBB    HBB1    109.470    3.000
 BI1      CBA    CBB    HBB2    109.470    3.000
 BI1      CBA    CBB    NBC     109.470    3.000
 BI1      HBB1   CBB    HBB2    107.900    3.000
 BI1      HBB1   CBB    NBC     109.470    3.000
 BI1      HBB2   CBB    NBC     109.470    3.000
 BI1      CBB    NBC    CBE     109.470    3.000
 BI1      CBB    NBC    CBD     109.470    3.000
 BI1      CBE    NBC    CBD     109.470    3.000
 BI1      NBC    CBE    HBE3    109.470    3.000
 BI1      NBC    CBE    HBE2    109.470    3.000
 BI1      NBC    CBE    HBE1    109.470    3.000
 BI1      HBE3   CBE    HBE2    109.470    3.000
 BI1      HBE3   CBE    HBE1    109.470    3.000
 BI1      HBE2   CBE    HBE1    109.470    3.000
 BI1      NBC    CBD    HBD3    109.470    3.000
 BI1      NBC    CBD    HBD2    109.470    3.000
 BI1      NBC    CBD    HBD1    109.470    3.000
 BI1      HBD3   CBD    HBD2    109.470    3.000
 BI1      HBD3   CBD    HBD1    109.470    3.000
 BI1      HBD2   CBD    HBD1    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
 BI1      CONST_1  OAX    CAV    NAU    CAT      180.000    0.000   0
 BI1      CONST_2  CAV    NAU    CAT    OAZ      180.000    0.000   0
 BI1      CONST_3  OAX    CAV    CAJ    CAI      180.000    0.000   0
 BI1      CONST_4  CAV    CAJ    CAK    CAL      180.000    0.000   0
 BI1      CONST_5  CAJ    CAK    CAM    CAN      180.000    0.000   0
 BI1      CONST_6  CAJ    CAK    CAL    NAO      180.000    0.000   0
 BI1      CONST_7  CAK    CAL    NAO    CAN        0.000    0.000   0
 BI1      CONST_8  CAL    NAO    CAN    CAM        0.000    0.000   0
 BI1      CONST_9  NAO    CAN    CAS    CAR      180.000    0.000   0
 BI1      CONST_10 CAN    CAS    CAR    CAQ        0.000    0.000   0
 BI1      CONST_11 CAS    CAR    CAQ    CAP        0.000    0.000   0
 BI1      CONST_12 CAR    CAQ    CAP    CAM        0.000    0.000   0
 BI1      CONST_13 NAO    CAN    CAM    CAK        0.000    0.000   0
 BI1      CONST_14 CAN    CAM    CAP    CAQ        0.000    0.000   0
 BI1      CONST_15 CAV    CAJ    CAI    CAG      180.000    0.000   0
 BI1      CONST_16 CAJ    CAI    CAT    NAU        0.000    0.000   0
 BI1      CONST_17 CAJ    CAI    CAG    CAD      180.000    0.000   0
 BI1      CONST_18 CAI    CAG    CAW    NAH      180.000    0.000   0
 BI1      CONST_19 CAI    CAG    CAD    CAE      180.000    0.000   0
 BI1      CONST_20 CAG    CAD    CAC    CAB      180.000    0.000   0
 BI1      CONST_21 CAD    CAC    CAB    CAA        0.000    0.000   0
 BI1      CONST_22 CAC    CAB    CAA    CAF        0.000    0.000   0
 BI1      CONST_23 CAB    CAA    CAF    CAE        0.000    0.000   0
 BI1      CONST_24 CAG    CAD    CAE    NAH        0.000    0.000   0
 BI1      CONST_25 CAD    CAE    CAF    CAA        0.000    0.000   0
 BI1      CONST_26 CAD    CAE    NAH    CAY      180.000    0.000   0
 BI1      CONST_27 CAE    NAH    CAW    CAG        0.000    0.000   0
 BI1      var_1    CAE    NAH    CAY    CBA      -90.268   20.000   1
 BI1      var_2    NAH    CAY    CBA    CBB     -179.969   20.000   3
 BI1      var_3    CAY    CBA    CBB    NBC      179.968   20.000   3
 BI1      var_4    CBA    CBB    NBC    CBD     -179.998   20.000   1
 BI1      var_5    CBB    NBC    CBE    HBE1      66.179   20.000   1
 BI1      var_6    CBB    NBC    CBD    HBD1     179.992   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
 BI1      chir_01  NBC    CBD    CBE    CBB       negativ
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
 BI1      plan-1    NAH       0.020
 BI1      plan-1    CAY       0.020
 BI1      plan-1    CAW       0.020
 BI1      plan-1    CAE       0.020
 BI1      plan-1    CAG       0.020
 BI1      plan-1    HAW       0.020
 BI1      plan-1    CAF       0.020
 BI1      plan-1    CAD       0.020
 BI1      plan-1    CAA       0.020
 BI1      plan-1    CAB       0.020
 BI1      plan-1    CAC       0.020
 BI1      plan-1    HAF       0.020
 BI1      plan-1    HAA       0.020
 BI1      plan-1    HAB       0.020
 BI1      plan-1    HAC       0.020
 BI1      plan-1    CAI       0.020
 BI1      plan-2    CAI       0.020
 BI1      plan-2    CAG       0.020
 BI1      plan-2    CAT       0.020
 BI1      plan-2    CAJ       0.020
 BI1      plan-2    NAU       0.020
 BI1      plan-2    CAV       0.020
 BI1      plan-2    OAZ       0.020
 BI1      plan-2    HAU       0.020
 BI1      plan-2    OAX       0.020
 BI1      plan-2    CAK       0.020
 BI1      plan-3    CAK       0.020
 BI1      plan-3    CAJ       0.020
 BI1      plan-3    CAM       0.020
 BI1      plan-3    CAL       0.020
 BI1      plan-3    NAO       0.020
 BI1      plan-3    CAP       0.020
 BI1      plan-3    CAN       0.020
 BI1      plan-3    CAQ       0.020
 BI1      plan-3    CAR       0.020
 BI1      plan-3    CAS       0.020
 BI1      plan-3    HAP       0.020
 BI1      plan-3    HAQ       0.020
 BI1      plan-3    HAR       0.020
 BI1      plan-3    HAS       0.020
 BI1      plan-3    HAO       0.020
 BI1      plan-3    HAL       0.020
# ------------------------------------------------------
