# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:55:35 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 BI2  BI2  3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione  ligand  59  33  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BI2
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 BI2  CBD   C  CH3   0  -0.531   2.5952  -1.1072   5.6269
 BI2  NBC   N  NT    0  -0.402   1.3412  -0.5589   5.1422
 BI2  CBG   C  CH2   0  -0.323   0.4696  -0.1183   6.2255
 BI2  CBF   C  CH2   0  -0.465   0.9566   1.2824   6.6019
 BI2  CBE   C  CH2   0  -0.457   1.3749   1.8668   5.2463
 BI2  CBB   C  CH1   0  -0.105   1.5335   0.6347   4.3110
 BI2  CBA   C  CH2   0  -0.433   0.5217   0.6549   3.1706
 BI2  CAY   C  CH2   0  -0.314   0.7220  -0.5242   2.2299
 BI2  NAH   N  NR5   0  -0.522  -0.3120  -0.6221   1.2204
 BI2  CAW   C  CR15  0  -0.046  -0.2267  -0.1584  -0.0436
 BI2  CAE   C  CR56  0   0.368  -1.5676  -1.1368   1.4222
 BI2  CAF   C  CR16  0  -0.304  -2.0894  -1.7443   2.5624
 BI2  CAA   C  CR16  0  -0.283  -3.3780  -2.2336   2.4873
 BI2  CAB   C  CR16  0  -0.260  -4.1197  -2.1256   1.3015
 BI2  CAC   C  CR16  0  -0.393  -3.5990  -1.5127   0.1781
 BI2  CAD   C  CR56  0   0.037  -2.3030  -0.9850   0.2277
 BI2  CAG   C  CR5   0  -0.043  -1.4186  -0.3395  -0.7137
 BI2  CAI   C  CR5   0  -0.039  -1.6420   0.0084  -2.0921
 BI2  CAT   C  CR5   0   0.549  -2.9718   0.4996  -2.6024
 BI2  OAZ   O  O     0  -0.393  -3.9692   0.7197  -1.9636
 BI2  NAU   N  NR15  0  -0.735  -2.8243   0.6929  -3.9519
 BI2  CAV   C  CR5   0   0.554  -1.5319   0.4283  -4.3537
 BI2  OAX   O  O     0  -0.397  -1.1104   0.5202  -5.4796
 BI2  CAJ   C  CR5   0  -0.177  -0.7882   0.0045  -3.1374
 BI2  CAK   C  CR5   0  -0.046   0.6276  -0.3259  -3.1999
 BI2  CAM   C  CR56  0   0.017   1.7237   0.4968  -2.7774
 BI2  CAP   C  CR16  0  -0.375   1.8154   1.7665  -2.1960
 BI2  CAQ   C  CR16  0  -0.267   3.0654   2.2749  -1.9041
 BI2  CAR   C  CR16  0  -0.280   4.2306   1.5434  -2.1899
 BI2  CAS   C  CR16  0  -0.307   4.1692   0.2926  -2.7729
 BI2  CAN   C  CR56  0   0.358   2.9055  -0.2185  -3.0634
 BI2  NAO   N  NR15  0  -0.680   2.5364  -1.4016  -3.6369
 BI2  CAL   C  CR15  0  -0.064   1.1810  -1.4624  -3.7266
 BI2  HBD1  H  HCH3  0   0.198   3.2180  -0.4004   6.1939
 BI2  HBD2  H  HCH3  0   0.230   2.3958  -1.9629   6.2732
 BI2  HBD3  H  HCH3  0   0.233   3.1895  -1.4648   4.7852
 BI2  HBG1  H  HCH2  0   0.238   0.4844  -0.8306   7.0516
 BI2  HBG2  H  HCH2  0   0.229  -0.5624  -0.0694   5.8638
 BI2  HBF1  H  HCH2  0   0.229   1.8097   1.2181   7.2796
 BI2  HBF2  H  HCH2  0   0.236   0.1903   1.8751   7.1018
 BI2  HBE1  H  HCH2  0   0.240   2.2987   2.4414   5.3138
 BI2  HBE2  H  HCH2  0   0.233   0.6112   2.5440   4.8579
 BI2  HBB   H  HCH1  0   0.238   2.5377   0.6064   3.8764
 BI2  HBA1  H  HCH2  0   0.241   0.6166   1.5893   2.6102
 BI2  HBA2  H  HCH2  0   0.235  -0.4938   0.6397   3.5794
 BI2  HAY1  H  HCH2  0   0.265   0.7400  -1.4543   2.7987
 BI2  HAY2  H  HCH2  0   0.266   1.6809  -0.4463   1.7154
 BI2  HAW   H  HCR5  0   0.294   0.6854   0.2997  -0.3910
 BI2  HAF   H  HCR6  0   0.263  -1.5066  -1.8358   3.4713
 BI2  HAA   H  HCR6  0   0.254  -3.8177  -2.7143   3.3511
 BI2  HAB   H  HCR6  0   0.251  -5.1216  -2.5332   1.2655
 BI2  HAC   H  HCR6  0   0.244  -4.1955  -1.4566  -0.7204
 BI2  HAU   H  HNR5  0   0.424  -3.5588   1.0215  -4.5623
 BI2  HAP   H  HCR6  0   0.250   0.9212   2.3393  -1.9796
 BI2  HAQ   H  HCR6  0   0.250   3.1539   3.2534  -1.4500
 BI2  HAR   H  HCR6  0   0.252   5.1960   1.9704  -1.9520
 BI2  HAS   H  HCR6  0   0.263   5.0685  -0.2666  -2.9973
 BI2  HAO   H  HNR5  0   0.415   3.1643  -2.1247  -3.9468
 BI2  HAL   H  HCR5  0   0.288   0.6939  -2.3246  -4.1533

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
_chem_comp_bond.value_dist_neutron
 BI2  CBD  NBC   single    1.452  0.020  1.452
 BI2  CBD  HBD1  single    0.970  0.020  1.090
 BI2  CBD  HBD2  single    0.970  0.020  1.090
 BI2  CBD  HBD3  single    0.970  0.020  1.090
 BI2  NBC  CBG   single    1.459  0.020  1.459
 BI2  NBC  CBB   single    1.467  0.020  1.467
 BI2  CBG  CBF   single    1.530  0.020  1.530
 BI2  CBG  HBG1  single    0.970  0.020  1.090
 BI2  CBG  HBG2  single    0.970  0.020  1.090
 BI2  CBF  CBE   single    1.534  0.020  1.534
 BI2  CBF  HBF1  single    0.970  0.020  1.090
 BI2  CBF  HBF2  single    0.970  0.020  1.090
 BI2  CBE  CBB   single    1.555  0.020  1.555
 BI2  CBE  HBE1  single    0.970  0.020  1.090
 BI2  CBE  HBE2  single    0.970  0.020  1.090
 BI2  CBB  CBA   single    1.525  0.020  1.525
 BI2  CBB  HBB   single    0.970  0.020  1.090
 BI2  CBA  CAY   single    1.522  0.020  1.522
 BI2  CBA  HBA1  single    0.970  0.020  1.090
 BI2  CBA  HBA2  single    0.970  0.020  1.090
 BI2  CAY  NAH   single    1.448  0.020  1.448
 BI2  CAY  HAY1  single    0.970  0.020  1.090
 BI2  CAY  HAY2  single    0.970  0.020  1.090
 BI2  NAH  CAW   aromatic  1.349  0.020  1.349
 BI2  NAH  CAE   aromatic  1.372  0.020  1.372
 BI2  CAW  CAG   aromatic  1.379  0.020  1.379
 BI2  CAW  HAW   single    0.930  0.020  1.080
 BI2  CAE  CAF   aromatic  1.393  0.020  1.393
 BI2  CAE  CAD   aromatic  1.411  0.020  1.411
 BI2  CAF  CAA   aromatic  1.380  0.020  1.380
 BI2  CAF  HAF   single    0.930  0.020  1.080
 BI2  CAA  CAB   aromatic  1.403  0.020  1.403
 BI2  CAA  HAA   single    0.930  0.020  1.080
 BI2  CAB  CAC   aromatic  1.382  0.020  1.382
 BI2  CAB  HAB   single    0.930  0.020  1.080
 BI2  CAC  CAD   aromatic  1.400  0.020  1.400
 BI2  CAC  HAC   single    0.930  0.020  1.080
 BI2  CAD  CAG   aromatic  1.444  0.020  1.444
 BI2  CAG  CAI   single    1.439  0.020  1.439
 BI2  CAI  CAT   single    1.507  0.020  1.507
 BI2  CAI  CAJ   double    1.350  0.020  1.350
 BI2  CAT  OAZ   double    1.205  0.020  1.205
 BI2  CAT  NAU   single    1.371  0.020  1.371
 BI2  NAU  CAV   single    1.379  0.020  1.379
 BI2  NAU  HAU   single    0.860  0.020  1.020
 BI2  CAV  OAX   double    1.206  0.020  1.206
 BI2  CAV  CAJ   single    1.487  0.020  1.487
 BI2  CAJ  CAK   single    1.455  0.020  1.455
 BI2  CAK  CAM   aromatic  1.434  0.020  1.434
 BI2  CAK  CAL   aromatic  1.369  0.020  1.369
 BI2  CAM  CAP   aromatic  1.400  0.020  1.400
 BI2  CAM  CAN   aromatic  1.411  0.020  1.411
 BI2  CAP  CAQ   aromatic  1.381  0.020  1.381
 BI2  CAP  HAP   single    0.930  0.020  1.080
 BI2  CAQ  CAR   aromatic  1.405  0.020  1.405
 BI2  CAQ  HAQ   single    0.930  0.020  1.080
 BI2  CAR  CAS   aromatic  1.381  0.020  1.381
 BI2  CAR  HAR   single    0.930  0.020  1.080
 BI2  CAS  CAN   aromatic  1.394  0.020  1.394
 BI2  CAS  HAS   single    0.930  0.020  1.080
 BI2  CAN  NAO   aromatic  1.366  0.020  1.366
 BI2  NAO  CAL   aromatic  1.360  0.020  1.360
 BI2  NAO  HAO   single    0.860  0.020  1.020
 BI2  CAL  HAL   single    0.930  0.020  1.080

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
 BI2  HBD3  CBD  HBD2  107.43  3.000
 BI2  HBD3  CBD  HBD1  107.46  3.000
 BI2  HBD2  CBD  HBD1  107.60  3.000
 BI2  HBD3  CBD  NBC   109.68  3.000
 BI2  HBD2  CBD  NBC   109.64  3.000
 BI2  HBD1  CBD  NBC   114.75  3.000
 BI2  CBB   NBC  CBG   104.67  3.000
 BI2  CBB   NBC  CBD   112.53  3.000
 BI2  CBG   NBC  CBD   112.47  3.000
 BI2  HBG2  CBG  HBG1  106.99  3.000
 BI2  HBG2  CBG  CBF   109.90  3.000
 BI2  HBG1  CBG  CBF   114.03  3.000
 BI2  HBG2  CBG  NBC   109.36  3.000
 BI2  HBG1  CBG  NBC   110.92  3.000
 BI2  CBF   CBG  NBC   105.61  3.000
 BI2  HBF2  CBF  HBF1  107.26  3.000
 BI2  HBF2  CBF  CBE   112.94  3.000
 BI2  HBF1  CBF  CBE   110.97  3.000
 BI2  HBF2  CBF  CBG   112.76  3.000
 BI2  HBF1  CBF  CBG   110.34  3.000
 BI2  CBE   CBF  CBG   102.59  3.000
 BI2  HBE2  CBE  HBE1  106.73  3.000
 BI2  HBE2  CBE  CBB   110.41  3.000
 BI2  HBE1  CBE  CBB   111.62  3.000
 BI2  HBE2  CBE  CBF   111.08  3.000
 BI2  HBE1  CBE  CBF   112.16  3.000
 BI2  CBB   CBE  CBF   104.92  3.000
 BI2  HBB   CBB  CBA   108.20  3.000
 BI2  HBB   CBB  CBE   110.66  3.000
 BI2  CBA   CBB  CBE   111.82  3.000
 BI2  HBB   CBB  NBC   108.91  3.000
 BI2  CBA   CBB  NBC   110.34  3.000
 BI2  CBE   CBB  NBC   106.89  3.000
 BI2  HBA2  CBA  HBA1  106.48  3.000
 BI2  HBA2  CBA  CAY   110.01  3.000
 BI2  HBA1  CBA  CAY   109.50  3.000
 BI2  HBA2  CBA  CBB   109.64  3.000
 BI2  HBA1  CBA  CBB   109.69  3.000
 BI2  CAY   CBA  CBB   111.39  3.000
 BI2  HAY2  CAY  HAY1  107.00  3.000
 BI2  HAY2  CAY  NAH   107.68  3.000
 BI2  HAY1  CAY  NAH   108.53  3.000
 BI2  HAY2  CAY  CBA   110.60  3.000
 BI2  HAY1  CAY  CBA   109.92  3.000
 BI2  NAH   CAY  CBA   112.91  3.000
 BI2  CAE   NAH  CAW   108.94  3.000
 BI2  CAE   NAH  CAY   125.19  3.000
 BI2  CAW   NAH  CAY   125.78  3.000
 BI2  HAW   CAW  CAG   129.07  3.000
 BI2  HAW   CAW  NAH   120.10  3.000
 BI2  CAG   CAW  NAH   110.82  3.000
 BI2  CAD   CAE  CAF   123.00  3.000
 BI2  CAD   CAE  NAH   108.19  3.000
 BI2  CAF   CAE  NAH   128.80  3.000
 BI2  HAF   CAF  CAA   121.18  3.000
 BI2  HAF   CAF  CAE   121.46  3.000
 BI2  CAA   CAF  CAE   117.36  3.000
 BI2  HAA   CAA  CAB   119.62  3.000
 BI2  HAA   CAA  CAF   119.56  3.000
 BI2  CAB   CAA  CAF   120.82  3.000
 BI2  HAB   CAB  CAC   119.27  3.000
 BI2  HAB   CAB  CAA   119.25  3.000
 BI2  CAC   CAB  CAA   121.48  3.000
 BI2  HAC   CAC  CAD   121.41  3.000
 BI2  HAC   CAC  CAB   119.44  3.000
 BI2  CAD   CAC  CAB   119.16  3.000
 BI2  CAG   CAD  CAC   135.42  3.000
 BI2  CAG   CAD  CAE   106.31  3.000
 BI2  CAC   CAD  CAE   118.16  3.000
 BI2  CAI   CAG  CAD   129.61  3.000
 BI2  CAI   CAG  CAW   124.59  3.000
 BI2  CAD   CAG  CAW   105.73  3.000
 BI2  CAJ   CAI  CAT   107.28  3.000
 BI2  CAJ   CAI  CAG   130.01  3.000
 BI2  CAT   CAI  CAG   122.70  3.000
 BI2  NAU   CAT  OAZ   125.82  3.000
 BI2  NAU   CAT  CAI   106.52  3.000
 BI2  OAZ   CAT  CAI   127.64  3.000
 BI2  HAU   NAU  CAV   124.61  3.000
 BI2  HAU   NAU  CAT   124.22  3.000
 BI2  CAV   NAU  CAT   111.13  3.000
 BI2  CAJ   CAV  OAX   127.63  3.000
 BI2  CAJ   CAV  NAU   106.56  3.000
 BI2  OAX   CAV  NAU   125.80  3.000
 BI2  CAK   CAJ  CAV   121.07  3.000
 BI2  CAK   CAJ  CAI   130.50  3.000
 BI2  CAV   CAJ  CAI   108.43  3.000
 BI2  CAL   CAK  CAM   106.30  3.000
 BI2  CAL   CAK  CAJ   126.74  3.000
 BI2  CAM   CAK  CAJ   126.92  3.000
 BI2  CAN   CAM  CAP   119.30  3.000
 BI2  CAN   CAM  CAK   106.84  3.000
 BI2  CAP   CAM  CAK   133.86  3.000
 BI2  HAP   CAP  CAQ   120.68  3.000
 BI2  HAP   CAP  CAM   120.56  3.000
 BI2  CAQ   CAP  CAM   118.76  3.000
 BI2  HAQ   CAQ  CAR   119.23  3.000
 BI2  HAQ   CAQ  CAP   119.71  3.000
 BI2  CAR   CAQ  CAP   121.07  3.000
 BI2  HAR   CAR  CAS   119.33  3.000
 BI2  HAR   CAR  CAQ   119.31  3.000
 BI2  CAS   CAR  CAQ   121.36  3.000
 BI2  HAS   CAS  CAN   121.38  3.000
 BI2  HAS   CAS  CAR   121.22  3.000
 BI2  CAN   CAS  CAR   117.40  3.000
 BI2  NAO   CAN  CAS   130.56  3.000
 BI2  NAO   CAN  CAM   107.34  3.000
 BI2  CAS   CAN  CAM   122.10  3.000
 BI2  HAO   NAO  CAL   124.71  3.000
 BI2  HAO   NAO  CAN   125.67  3.000
 BI2  CAL   NAO  CAN   109.63  3.000
 BI2  HAL   CAL  NAO   120.81  3.000
 BI2  HAL   CAL  CAK   129.29  3.000
 BI2  NAO   CAL  CAK   109.89  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
 BI2  CONST_01  CAD   CAG  CAW  NAH     0.00   0.0  0
 BI2  CONST_02  CAA   CAF  CAE  NAH   180.00   0.0  0
 BI2  CONST_03  CAC   CAD  CAE  NAH   180.00   0.0  0
 BI2  CONST_04  CAG   CAD  CAE  NAH     0.00   0.0  0
 BI2  CONST_05  CAF   CAE  NAH  CAW   180.00   0.0  0
 BI2  CONST_06  CAD   CAE  NAH  CAW     0.00   0.0  0
 BI2  CONST_07  CAE   CAD  CAG  CAW     0.00   0.0  0
 BI2  CONST_08  CAC   CAD  CAG  CAW   180.00   0.0  0
 BI2  CONST_09  CAG   CAW  NAH  CAE     0.00   0.0  0
 BI2  CONST_10  CAB   CAA  CAF  CAE     0.00   0.0  0
 BI2  CONST_11  CAB   CAC  CAD  CAE     0.00   0.0  0
 BI2  CONST_12  CAC   CAD  CAE  CAF     0.00   0.0  0
 BI2  CONST_13  CAG   CAD  CAE  CAF   180.00   0.0  0
 BI2  CONST_14  CAC   CAB  CAA  CAF     0.00   0.0  0
 BI2  CONST_15  CAD   CAE  CAF  CAA     0.00   0.0  0
 BI2  CONST_16  CAD   CAC  CAB  CAA     0.00   0.0  0
 BI2  CONST_17  CAG   CAD  CAC  CAB   180.00   0.0  0
 BI2  CONST_18  CAQ   CAP  CAM  CAK   180.00   0.0  0
 BI2  CONST_19  CAS   CAN  CAM  CAK   180.00   0.0  0
 BI2  CONST_20  NAO   CAN  CAM  CAK     0.00   0.0  0
 BI2  CONST_21  CAN   NAO  CAL  CAK     0.00   0.0  0
 BI2  CONST_22  NAO   CAL  CAK  CAM     0.00   0.0  0
 BI2  CONST_23  CAR   CAQ  CAP  CAM     0.00   0.0  0
 BI2  CONST_24  CAR   CAS  CAN  CAM     0.00   0.0  0
 BI2  CONST_25  CAL   NAO  CAN  CAM     0.00   0.0  0
 BI2  CONST_26  CAL   CAK  CAM  CAP   180.00   0.0  0
 BI2  CONST_27  CAS   CAN  CAM  CAP     0.00   0.0  0
 BI2  CONST_28  NAO   CAN  CAM  CAP   180.00   0.0  0
 BI2  CONST_29  CAS   CAR  CAQ  CAP     0.00   0.0  0
 BI2  CONST_30  CAN   CAM  CAP  CAQ     0.00   0.0  0
 BI2  CONST_31  CAN   CAS  CAR  CAQ     0.00   0.0  0
 BI2  CONST_32  NAO   CAN  CAS  CAR   180.00   0.0  0
 BI2  CONST_33  CAL   NAO  CAN  CAS   180.00   0.0  0
 BI2  CONST_34  CAL   CAK  CAM  CAN     0.00   0.0  0
 BI2  CONST_35  CAI   CAG  CAW  NAH   180.00   0.0  0
 BI2  CONST_36  CAI   CAG  CAD  CAE   180.00   0.0  0
 BI2  CONST_37  CAI   CAG  CAD  CAC     0.00   0.0  0
 BI2  CONST_38  CAP   CAM  CAK  CAJ     0.00   0.0  0
 BI2  CONST_39  CAN   CAM  CAK  CAJ   180.00   0.0  0
 BI2  CONST_40  NAO   CAL  CAK  CAJ   180.00   0.0  0
 BI2  CONST_41  CAV   NAU  CAT  CAI     0.00   0.0  0
 BI2  CONST_42  CAG   CAW  NAH  CAY   180.00   0.0  0
 BI2  CONST_43  CAF   CAE  NAH  CAY     0.00   0.0  0
 BI2  CONST_44  CAD   CAE  NAH  CAY   180.00   0.0  0
 BI2  CONST_45  CAV   NAU  CAT  OAZ   180.00   0.0  0
 BI2  CONST_46  HAF   CAF  CAE  NAH     0.00   0.0  0
 BI2  CONST_47  HAW   CAW  NAH  CAE   180.00   0.0  0
 BI2  CONST_48  HAA   CAA  CAF  CAE   180.00   0.0  0
 BI2  CONST_49  HAC   CAC  CAD  CAE   180.00   0.0  0
 BI2  CONST_50  HAB   CAB  CAA  CAF   180.00   0.0  0
 BI2  CONST_51  HAL   CAL  CAK  CAJ     0.00   0.0  0
 BI2  CONST_52  HAP   CAP  CAM  CAK     0.00   0.0  0
 BI2  CONST_53  HAO   NAO  CAL  CAK   180.00   0.0  0
 BI2  CONST_54  HAQ   CAQ  CAP  CAM   180.00   0.0  0
 BI2  CONST_55  HAS   CAS  CAN  CAM   180.00   0.0  0
 BI2  CONST_56  HAR   CAR  CAQ  CAP   180.00   0.0  0
 BI2  CONST_57  HAU   NAU  CAT  CAI   180.00   0.0  0
 BI2  Var_01    CBE   CBF  CBG  NBC    35.76  30.0  1
 BI2  Var_02    CBB   CBE  CBF  CBG   -17.96  30.0  1
 BI2  Var_03    CBB   NBC  CBG  CBF   -39.85  30.0  1
 BI2  Var_04    CAT   CAI  CAG  CAW  -146.51  30.0  2
 BI2  Var_05    CAM   CAK  CAJ  CAI   -77.04  30.0  2
 BI2  Var_06    NAH   CAY  CBA  CBB   173.52  30.0  3
 BI2  Var_07    CAW   NAH  CAY  CBA    97.20  30.0  2
 BI2  Var_08    HBD1  CBD  NBC  CBG   -61.63  30.0  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
 BI2  chir_01  CBB  NBC  CBE  CBA  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
 BI2  plan-1  CAG  0.020
 BI2  plan-1  CAI  0.020
 BI2  plan-1  CAT  0.020
 BI2  plan-1  OAZ  0.020
 BI2  plan-1  NAU  0.020
 BI2  plan-1  CAV  0.020
 BI2  plan-1  OAX  0.020
 BI2  plan-1  CAJ  0.020
 BI2  plan-1  CAK  0.020
 BI2  plan-1  HAU  0.020
 BI2  plan-2  CAY  0.020
 BI2  plan-2  NAH  0.020
 BI2  plan-2  CAW  0.020
 BI2  plan-2  CAE  0.020
 BI2  plan-2  CAF  0.020
 BI2  plan-2  CAA  0.020
 BI2  plan-2  CAB  0.020
 BI2  plan-2  CAC  0.020
 BI2  plan-2  CAD  0.020
 BI2  plan-2  CAG  0.020
 BI2  plan-2  CAI  0.020
 BI2  plan-2  HAW  0.020
 BI2  plan-2  HAF  0.020
 BI2  plan-2  HAA  0.020
 BI2  plan-2  HAB  0.020
 BI2  plan-2  HAC  0.020
 BI2  plan-3  CAJ  0.020
 BI2  plan-3  CAK  0.020
 BI2  plan-3  CAM  0.020
 BI2  plan-3  CAP  0.020
 BI2  plan-3  CAQ  0.020
 BI2  plan-3  CAR  0.020
 BI2  plan-3  CAS  0.020
 BI2  plan-3  CAN  0.020
 BI2  plan-3  NAO  0.020
 BI2  plan-3  CAL  0.020
 BI2  plan-3  HAP  0.020
 BI2  plan-3  HAQ  0.020
 BI2  plan-3  HAR  0.020
 BI2  plan-3  HAS  0.020
 BI2  plan-3  HAO  0.020
 BI2  plan-3  HAL  0.020

