# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 18:33:01 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 2-{[5-chloro-2-({(1E,4R)-2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]cyclohexa-2,5-dien-1-ylidene}amino)pyrimidin-4-yl]amino}-N-(1-methylethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]1CCN(C1)[C@@H]2C=CC(=Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)NC(C)C)n3)C(=C2)OC
#
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
 BII  BII  2-{[5-chloro-2-({(1E,4R)-2-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]cyclohexa-2,5-dien-1-ylidene}amino)pyrimidin-4-yl]amino}-N-(1-methylethyl)benzenesulfonamide  ligand  69  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BII
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
 BII  CAI   C   CH3   0  -0.636  10.2241   2.6588  22.3171
 BII  CAN   C   CH1   0  -0.112  10.2600   3.0772  23.7797
 BII  CAW   C   CH3   0  -0.657   9.9416   1.9126  24.7077
 BII  NAO   N   NC1   0  -0.718  11.5807   3.6551  24.0630
 BII  SAP   S   S     0   1.386  11.8260   4.9710  24.9953
 BII  OAX   O   OS    0  -0.650  13.2447   5.2685  24.8938
 BII  OAJ   O   OS    0  -0.663  10.8602   5.9835  24.5798
 BII  CAQ   C   CR6   0  -0.279  11.4932   4.5563  26.6967
 BII  CAY   C   CR16  0  -0.247  12.5932   4.2368  27.4878
 BII  CBC   C   CR16  0  -0.257  12.4192   3.8469  28.8025
 BII  CAZ   C   CR16  0  -0.242  11.1359   3.7985  29.3302
 BII  CAR   C   CR16  0  -0.279  10.0393   4.1351  28.5578
 BII  CAK   C   CR6   0   0.393  10.1885   4.5076  27.2201
 BII  NAE   N   NH1   0  -0.801   9.0925   4.8607  26.4420
 BII  C4    C   CR6   0   0.627   7.8664   4.2512  26.4145
 BII  N3    N   N     0  -0.536   7.6318   3.2139  27.1892
 BII  C5    C   CR6   0  -0.273   6.8825   4.7203  25.5335
 BII  CL5   CL  CL    0  -0.144   7.1636   6.0382  24.4425
 BII  C6    C   CR16  0  -0.022   5.6693   4.0531  25.5555
 BII  N1    N   N     0  -0.473   5.4170   3.0290  26.3347
 BII  C2    C   CR6   0   0.428   6.4259   2.5950  27.1491
 BII  NAH   N   N     0  -0.564   6.1231   1.5470  27.8913
 BII  CAM   C   C     0   0.163   7.0081   0.8892  28.6874
 BII  CAT   C   C     0   0.430   6.3705  -0.1219  29.5569
 BII  CBB   C   C1    0  -0.540   7.0657  -0.9715  30.3926
 BII  OAU   O   O2    0  -0.407   5.0648  -0.1443  29.4709
 BII  CAV   C   CH3   0  -0.453   4.3026  -1.0514  30.2592
 BII  CAS   C   C1    0  -0.319   8.3601   0.9733  28.7964
 BII  CBA   C   C1    0  -0.590   9.1882   0.1143  29.6766
 BII  CBD   C   CH1   0   0.494   8.4636  -0.9114  30.4666
 BII  NBE   N   NT    0  -0.465   9.1559  -1.7390  31.2164
 BII  CBG   C   CH2   0  -0.293  10.6049  -1.6838  31.3658
 BII  CBF   C   CH2   0  -0.296   8.5676  -2.8410  31.9838
 BII  CBH   C   CH2   0  -0.485   9.7669  -3.6841  32.3808
 BII  CBI   C   CH1   0  -0.112  10.8895  -2.6596  32.5223
 BII  NBJ   N   NH1   0  -0.597  12.2129  -3.2239  32.6123
 BII  CBK   C   CH3   0  -0.538  12.7369  -3.8917  31.4376
 BII  HAI1  H   HCH3  0   0.240  10.4190   3.5077  21.6627
 BII  HAI2  H   HCH3  0   0.227  10.9697   1.8884  22.1116
 BII  HAI3  H   HCH3  0   0.236   9.2442   2.2522  22.0667
 BII  HAN   H   HCH1  0   0.240   9.5224   3.8689  23.9178
 BII  HAW1  H   HCH3  0   0.231  10.6465   1.0934  24.5510
 BII  HAW2  H   HCH3  0   0.247   9.9847   2.1994  25.7573
 BII  HAW3  H   HCH3  0   0.237   8.9384   1.5348  24.5111
 BII  HAO   H   HNC1  0   0.414  12.3351   2.9801  24.1334
 BII  HAY   H   HCR6  0   0.285  13.5911   4.2904  27.0762
 BII  HBC   H   HCR6  0   0.268  13.2779   3.5957  29.4094
 BII  HAZ   H   HCR6  0   0.270  10.9841   3.5154  30.3636
 BII  HAR   H   HCR6  0   0.284   9.0513   4.1078  28.9894
 BII  HAE   H   HNH1  0   0.412   9.2643   5.5553  25.7286
 BII  H6    H   HCR6  0   0.265   4.8698   4.3840  24.8975
 BII  HAS   H   H     0   0.300   8.9003   1.7029  28.2172
 BII  HBB   H   H     0   0.309   6.5341  -1.6870  31.0014
 BII  HBD   H   HCH1  0   0.303   9.9607  -0.3863  29.0776
 BII  HAV1  H   HCH3  0   0.247   4.5506  -2.0875  30.0244
 BII  HAV2  H   HCH3  0   0.248   4.4520  -0.8742  31.3252
 BII  HAV3  H   HCH3  0   0.277   3.2629  -0.8662  30.0077
 BII  HBA   H   H     0   0.298   9.7615   0.7474  30.3683
 BII  HBG1  H   HCH2  0   0.266  11.0863  -1.9920  30.4326
 BII  HBG2  H   HCH2  0   0.270  10.9367  -0.6702  31.5960
 BII  HBF1  H   HCH2  0   0.269   8.0410  -2.4449  32.8560
 BII  HBF2  H   HCH2  0   0.273   7.8516  -3.3890  31.3719
 BII  HBI   H   HCH1  0   0.264  10.7248  -2.1113  33.4547
 BII  HBH1  H   HCH2  0   0.266   9.5906  -4.2360  33.3025
 BII  HBH2  H   HCH2  0   0.253   9.9896  -4.4040  31.5906
 BII  HBJ   H   HNH1  0   0.356  12.8610  -2.5102  32.9150
 BII  HBK1  H   HCH3  0   0.202  12.8018  -3.2703  30.5362
 BII  HBK2  H   HCH3  0   0.242  13.7419  -4.2494  31.6587
 BII  HBK3  H   HCH3  0   0.229  12.1362  -4.7669  31.1883

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
 BII  CAI  CAN   single    1.522  0.020  1.522
 BII  CAN  CAW   single    1.523  0.020  1.523
 BII  CAN  NAO   single    1.469  0.020  1.469
 BII  NAO  SAP   single    1.631  0.020  1.631
 BII  SAP  OAX   double    1.453  0.020  1.453
 BII  SAP  OAJ   double    1.460  0.020  1.460
 BII  SAP  CAQ   single    1.783  0.020  1.783
 BII  CAQ  CAY   aromatic  1.392  0.020  1.392
 BII  CAQ  CAK   aromatic  1.407  0.020  1.407
 BII  CAY  CBC   aromatic  1.382  0.020  1.382
 BII  CBC  CAZ   aromatic  1.388  0.020  1.388
 BII  CAZ  CAR   aromatic  1.383  0.020  1.383
 BII  CAR  CAK   aromatic  1.397  0.020  1.397
 BII  CAK  NAE   single    1.390  0.020  1.390
 BII  NAE  C4    single    1.369  0.020  1.369
 BII  C4   N3    aromatic  1.316  0.020  1.316
 BII  C4   C5    aromatic  1.402  0.020  1.402
 BII  N3   C2    aromatic  1.356  0.020  1.356
 BII  C5   CL5   single    1.734  0.020  1.734
 BII  C5   C6    aromatic  1.385  0.020  1.385
 BII  C6   N1    aromatic  1.311  0.020  1.311
 BII  N1   C2    aromatic  1.367  0.020  1.367
 BII  C2   NAH   single    1.319  0.020  1.319
 BII  NAH  CAM   double    1.360  0.020  1.360
 BII  CAM  CAT   single    1.478  0.020  1.478
 BII  CAM  CAS   single    1.359  0.020  1.359
 BII  CAT  CBB   double    1.380  0.020  1.380
 BII  CAT  OAU   single    1.309  0.020  1.309
 BII  CBB  CBD   single    1.401  0.020  1.401
 BII  OAU  CAV   single    1.423  0.020  1.423
 BII  CAS  CBA   double    1.483  0.020  1.483
 BII  CBA  CBD   single    1.484  0.020  1.484
 BII  CBD  NBE   single    1.314  0.020  1.314
 BII  NBE  CBG   single    1.458  0.020  1.458
 BII  NBE  CBF   single    1.466  0.020  1.466
 BII  CBG  CBI   single    1.540  0.020  1.540
 BII  CBF  CBH   single    1.519  0.020  1.519
 BII  CBH  CBI   single    1.526  0.020  1.526
 BII  CBI  NBJ   single    1.441  0.020  1.441
 BII  NBJ  CBK   single    1.449  0.020  1.449
 BII  CAI  HAI1  single    0.939  0.020  1.096
 BII  CAI  HAI2  single    0.939  0.020  1.096
 BII  CAI  HAI3  single    0.939  0.020  1.096
 BII  CAN  HAN   single    0.939  0.020  1.096
 BII  CAW  HAW1  single    0.939  0.020  1.096
 BII  CAW  HAW2  single    0.939  0.020  1.096
 BII  CAW  HAW3  single    0.939  0.020  1.096
 BII  NAO  HAO   single    0.868  0.020  1.013
 BII  CAY  HAY   single    0.929  0.020  1.085
 BII  CBC  HBC   single    0.929  0.020  1.085
 BII  CAZ  HAZ   single    0.929  0.020  1.085
 BII  CAR  HAR   single    0.929  0.020  1.085
 BII  NAE  HAE   single    0.868  0.020  1.013
 BII  C6   H6    single    0.929  0.020  1.085
 BII  CAS  HAS   single    0.930  0.020  1.086
 BII  CBB  HBB   single    0.930  0.020  1.086
 BII  CBD  HBD   single    0.939  0.020  1.096
 BII  CAV  HAV1  single    0.939  0.020  1.096
 BII  CAV  HAV2  single    0.939  0.020  1.096
 BII  CAV  HAV3  single    0.939  0.020  1.096
 BII  CBA  HBA   single    0.930  0.020  1.086
 BII  CBG  HBG1  single    0.939  0.020  1.096
 BII  CBG  HBG2  single    0.939  0.020  1.096
 BII  CBF  HBF1  single    0.939  0.020  1.096
 BII  CBF  HBF2  single    0.939  0.020  1.096
 BII  CBI  HBI   single    0.939  0.020  1.096
 BII  CBH  HBH1  single    0.939  0.020  1.096
 BII  CBH  HBH2  single    0.939  0.020  1.096
 BII  NBJ  HBJ   single    0.868  0.020  1.013
 BII  CBK  HBK1  single    0.939  0.020  1.096
 BII  CBK  HBK2  single    0.939  0.020  1.096
 BII  CBK  HBK3  single    0.939  0.020  1.096

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
 BII  HAI3  CAI  HAI2  107.91  3.000
 BII  HAI3  CAI  HAI1  108.27  3.000
 BII  HAI2  CAI  HAI1  108.34  3.000
 BII  HAI3  CAI  CAN   110.15  3.000
 BII  HAI2  CAI  CAN   111.03  3.000
 BII  HAI1  CAI  CAN   111.03  3.000
 BII  HAN   CAN  NAO   107.33  3.000
 BII  HAN   CAN  CAW   109.67  3.000
 BII  NAO   CAN  CAW   111.79  3.000
 BII  HAN   CAN  CAI   107.77  3.000
 BII  NAO   CAN  CAI   108.34  3.000
 BII  CAW   CAN  CAI   111.75  3.000
 BII  HAW3  CAW  HAW2  107.55  3.000
 BII  HAW3  CAW  HAW1  107.95  3.000
 BII  HAW2  CAW  HAW1  108.08  3.000
 BII  HAW3  CAW  CAN   110.34  3.000
 BII  HAW2  CAW  CAN   112.19  3.000
 BII  HAW1  CAW  CAN   110.57  3.000
 BII  HAO   NAO  SAP   112.65  3.000
 BII  HAO   NAO  CAN   114.83  3.000
 BII  SAP   NAO  CAN   124.24  3.000
 BII  CAQ   SAP  OAJ   108.03  3.000
 BII  CAQ   SAP  OAX   107.25  3.000
 BII  OAJ   SAP  OAX   118.96  3.000
 BII  CAQ   SAP  NAO   109.25  3.000
 BII  OAJ   SAP  NAO   107.30  3.000
 BII  OAX   SAP  NAO   105.78  3.000
 BII  CAK   CAQ  CAY   120.90  3.000
 BII  CAK   CAQ  SAP   122.44  3.000
 BII  CAY   CAQ  SAP   116.63  3.000
 BII  HAY   CAY  CBC   119.50  3.000
 BII  HAY   CAY  CAQ   120.12  3.000
 BII  CBC   CAY  CAQ   120.38  3.000
 BII  HBC   CBC  CAZ   120.85  3.000
 BII  HBC   CBC  CAY   119.96  3.000
 BII  CAZ   CBC  CAY   119.19  3.000
 BII  HAZ   CAZ  CAR   119.07  3.000
 BII  HAZ   CAZ  CBC   120.11  3.000
 BII  CAR   CAZ  CBC   120.81  3.000
 BII  HAR   CAR  CAK   119.20  3.000
 BII  HAR   CAR  CAZ   119.79  3.000
 BII  CAK   CAR  CAZ   121.01  3.000
 BII  NAE   CAK  CAR   121.32  3.000
 BII  NAE   CAK  CAQ   120.96  3.000
 BII  CAR   CAK  CAQ   117.69  3.000
 BII  HAE   NAE  C4    116.36  3.000
 BII  HAE   NAE  CAK   115.84  3.000
 BII  C4    NAE  CAK   127.18  3.000
 BII  C5    C4   N3    120.58  3.000
 BII  C5    C4   NAE   119.48  3.000
 BII  N3    C4   NAE   119.91  3.000
 BII  C2    N3   C4    120.06  3.000
 BII  C6    C5   CL5   121.22  3.000
 BII  C6    C5   C4    116.34  3.000
 BII  CL5   C5   C4    122.42  3.000
 BII  H6    C6   N1    117.13  3.000
 BII  H6    C6   C5    119.21  3.000
 BII  N1    C6   C5    123.67  3.000
 BII  C2    N1   C6    117.38  3.000
 BII  NAH   C2   N1    114.70  3.000
 BII  NAH   C2   N3    123.36  3.000
 BII  N1    C2   N3    121.93  3.000
 BII  CAM   NAH  C2    124.34  3.000
 BII  CAS   CAM  CAT   115.11  3.000
 BII  CAS   CAM  NAH   131.63  3.000
 BII  CAT   CAM  NAH   113.23  3.000
 BII  OAU   CAT  CBB   122.14  3.000
 BII  OAU   CAT  CAM   113.79  3.000
 BII  CBB   CAT  CAM   124.07  3.000
 BII  HBB   CBB  CBD   119.34  3.000
 BII  HBB   CBB  CAT   120.10  3.000
 BII  CBD   CBB  CAT   120.55  3.000
 BII  CAV   OAU  CAT   120.59  3.000
 BII  HAV3  CAV  HAV2  109.26  3.000
 BII  HAV3  CAV  HAV1  109.26  3.000
 BII  HAV2  CAV  HAV1  109.48  3.000
 BII  HAV3  CAV  OAU   106.01  3.000
 BII  HAV2  CAV  OAU   111.37  3.000
 BII  HAV1  CAV  OAU   111.37  3.000
 BII  HAS   CAS  CBA   115.57  3.000
 BII  HAS   CAS  CAM   119.86  3.000
 BII  CBA   CAS  CAM   124.56  3.000
 BII  HBA   CBA  CBD   108.53  3.000
 BII  HBA   CBA  CAS   109.34  3.000
 BII  CBD   CBA  CAS   116.35  3.000
 BII  HBD   CBD  NBE    99.13  3.000
 BII  HBD   CBD  CBA    29.58  3.000
 BII  NBE   CBD  CBA   118.82  3.000
 BII  HBD   CBD  CBB   133.17  3.000
 BII  NBE   CBD  CBB   121.93  3.000
 BII  CBA   CBD  CBB   119.26  3.000
 BII  CBF   NBE  CBG   111.94  3.000
 BII  CBF   NBE  CBD   124.11  3.000
 BII  CBG   NBE  CBD   123.95  3.000
 BII  HBG2  CBG  HBG1  107.91  3.000
 BII  HBG2  CBG  CBI   111.97  3.000
 BII  HBG1  CBG  CBI   112.38  3.000
 BII  HBG2  CBG  NBE   111.04  3.000
 BII  HBG1  CBG  NBE   109.83  3.000
 BII  CBI   CBG  NBE   103.70  3.000
 BII  HBF2  CBF  HBF1  108.28  3.000
 BII  HBF2  CBF  CBH   112.73  3.000
 BII  HBF1  CBF  CBH   111.90  3.000
 BII  HBF2  CBF  NBE   110.35  3.000
 BII  HBF1  CBF  NBE   109.79  3.000
 BII  CBH   CBF  NBE   103.72  3.000
 BII  HBH2  CBH  HBH1  108.15  3.000
 BII  HBH2  CBH  CBI   111.08  3.000
 BII  HBH1  CBH  CBI   112.38  3.000
 BII  HBH2  CBH  CBF   109.75  3.000
 BII  HBH1  CBH  CBF   112.02  3.000
 BII  CBI   CBH  CBF   103.44  3.000
 BII  HBI   CBI  NBJ   106.33  3.000
 BII  HBI   CBI  CBH   107.74  3.000
 BII  NBJ   CBI  CBH   114.72  3.000
 BII  HBI   CBI  CBG   107.14  3.000
 BII  NBJ   CBI  CBG   117.69  3.000
 BII  CBH   CBI  CBG   102.69  3.000
 BII  HBJ   NBJ  CBK   109.65  3.000
 BII  HBJ   NBJ  CBI   109.33  3.000
 BII  CBK   NBJ  CBI   117.50  3.000
 BII  HBK3  CBK  HBK2  106.92  3.000
 BII  HBK3  CBK  HBK1  107.42  3.000
 BII  HBK2  CBK  HBK1  107.35  3.000
 BII  HBK3  CBK  NBJ   110.85  3.000
 BII  HBK2  CBK  NBJ   108.69  3.000
 BII  HBK1  CBK  NBJ   115.24  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
 BII  CONST_01  CAZ   CBC  CAY  CAQ    0.00   0.0  0
 BII  CONST_02  CAZ   CAR  CAK  CAQ    0.00   0.0  0
 BII  CONST_03  CAR   CAK  CAQ  CAY    0.00   0.0  0
 BII  CONST_04  CAR   CAZ  CBC  CAY    0.00   0.0  0
 BII  CONST_05  CAK   CAQ  CAY  CBC    0.00   0.0  0
 BII  CONST_06  CAK   CAR  CAZ  CBC    0.00   0.0  0
 BII  CONST_07  N1    C2   N3   C4     0.00   0.0  0
 BII  CONST_08  N1    C6   C5   C4     0.00   0.0  0
 BII  CONST_09  C6    C5   C4   N3     0.00   0.0  0
 BII  CONST_10  C6    N1   C2   N3     0.00   0.0  0
 BII  CONST_11  C2    N3   C4   C5     0.00   0.0  0
 BII  CONST_12  C2    N1   C6   C5     0.00   0.0  0
 BII  CONST_13  CBC   CAY  CAQ  SAP  180.00   0.0  0
 BII  CONST_14  CAR   CAK  CAQ  SAP  180.00   0.0  0
 BII  CONST_15  NAE   CAK  CAQ  CAY  180.00   0.0  0
 BII  CONST_16  NAE   CAK  CAR  CAZ  180.00   0.0  0
 BII  CONST_17  C2    N3   C4   NAE  180.00   0.0  0
 BII  CONST_18  C6    C5   C4   NAE  180.00   0.0  0
 BII  CONST_19  NAH   C2   N3   C4   180.00   0.0  0
 BII  CONST_20  CL5   C5   C4   N3   180.00   0.0  0
 BII  CONST_21  N1    C6   C5   CL5  180.00   0.0  0
 BII  CONST_22  NAH   C2   N1   C6   180.00   0.0  0
 BII  CONST_23  HBC   CBC  CAY  CAQ  180.00   0.0  0
 BII  CONST_24  HAR   CAR  CAK  CAQ  180.00   0.0  0
 BII  CONST_25  HAZ   CAZ  CBC  CAY  180.00   0.0  0
 BII  CONST_26  HAY   CAY  CBC  CAZ  180.00   0.0  0
 BII  CONST_27  H6    C6   C5   C4   180.00   0.0  0
 BII  Var_01    CBD   CBB  CAT  CAM    0.34  30.0  1
 BII  Var_02    CBD   CBA  CAS  CAM    0.88  30.0  1
 BII  Var_03    CBA   CAS  CAM  CAT    1.69  30.0  1
 BII  Var_04    CAS   CAM  CAT  CBB   -2.42  30.0  1
 BII  Var_05    CBI   CBG  NBE  CBD  169.70  30.0  1
 BII  Var_06    CBH   CBF  NBE  CBD  166.41  30.0  1
 BII  Var_07    CBI   CBH  CBF  NBE   31.43  30.0  1
 BII  Var_08    C4    NAE  CAK  CAQ  140.53  30.0  2
 BII  Var_09    N3    C4   NAE  CAK    0.27  30.0  2
 BII  Var_10    CAT   CAM  NAH  C2   171.65  30.0  2
 BII  Var_11    CAY   CAQ  SAP  NAO   97.54  30.0  2
 BII  Var_12    CAQ   SAP  NAO  CAN   70.47  30.0  3
 BII  Var_13    HAV1  CAV  OAU  CAT  -61.55  30.0  3
 BII  Var_14    HBK1  CBK  NBJ  CBI   58.79  30.0  3
 BII  Var_15    SAP   NAO  CAN  CAI  139.61  30.0  3
 BII  Var_16    HAW1  CAW  CAN  CAI   58.13  30.0  3
 BII  Var_17    HAI1  CAI  CAN  CAW  178.02  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
 BII  chir_01  CBD  CBB  CBA  NBE  positiv
 BII  chir_02  CBI  NBJ  CBH  CBG  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
 BII  plan-1  SAP  0.020
 BII  plan-1  CAQ  0.020
 BII  plan-1  CAY  0.020
 BII  plan-1  CBC  0.020
 BII  plan-1  CAZ  0.020
 BII  plan-1  CAR  0.020
 BII  plan-1  CAK  0.020
 BII  plan-1  NAE  0.020
 BII  plan-1  HAY  0.020
 BII  plan-1  HBC  0.020
 BII  plan-1  HAZ  0.020
 BII  plan-1  HAR  0.020
 BII  plan-2  NAE  0.020
 BII  plan-2  C4   0.020
 BII  plan-2  N3   0.020
 BII  plan-2  C5   0.020
 BII  plan-2  CL5  0.020
 BII  plan-2  C6   0.020
 BII  plan-2  N1   0.020
 BII  plan-2  C2   0.020
 BII  plan-2  NAH  0.020
 BII  plan-2  H6   0.020

