# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 22:37:55 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: (3-endo,8-anti)-8-benzyl-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-azoniabicyclo[3.2.1]octane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1C[C@H]2CC(C[C@@H]1[NH+]2Cc3ccccc3)OC4c5ccccc5CCc6ccccc46
#
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
 BS2  BS2  (3-endo,8-anti)-8-benzyl-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-azoniabicyclo[3.2.1]octane  ligand  63  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BS2
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
 BS2  CAY   C  CR6   0   0.118  -2.3702   1.3833  -0.7090
 BS2  CAL   C  CR16  0  -0.290  -2.1098   2.1333  -1.8572
 BS2  CAF   C  CR16  0  -0.264  -1.8588   3.4944  -1.8022
 BS2  CAD   C  CR16  0  -0.250  -1.8670   4.1351  -0.5722
 BS2  CAJ   C  CR16  0  -0.314  -2.1354   3.4037   0.5739
 BS2  CAW   C  CR6   0   0.089  -2.3863   2.0329   0.5273
 BS2  CAN   C  CH2   0  -0.548  -2.7151   1.3130   1.8006
 BS2  CAO   C  CH2   0  -0.517  -4.0850   0.6470   1.7413
 BS2  CAX   C  CR6   0   0.088  -4.1117  -0.6911   1.0516
 BS2  CAK   C  CR16  0  -0.312  -4.9161  -1.6794   1.6321
 BS2  CAE   C  CR16  0  -0.251  -5.0244  -2.9511   1.1030
 BS2  CAG   C  CR16  0  -0.264  -4.3119  -3.2680  -0.0460
 BS2  CAM   C  CR16  0  -0.259  -3.5179  -2.3021  -0.6327
 BS2  CAZ   C  CR6   0   0.048  -3.3979  -1.0081  -0.1079
 BS2  CBD   C  CH1   0  -0.167  -2.4880  -0.1113  -0.9409
 BS2  OAU   O  O2    0  -0.475  -1.1967  -0.6967  -1.0757
 BS2  CBA   C  CR16  0   0.015  -0.4391  -0.9761   0.0838
 BS2  CAT   C  C     0  -0.474   0.5376   0.1520   0.4399
 BS2  CAS   C  C     0  -0.472   0.3282  -2.2779  -0.1569
 BS2  CBB   C  C     0  -0.132   1.6024  -2.0952  -0.9739
 BS2  CAP   C  CH2   0  -0.468   1.4255  -1.3392  -2.2923
 BS2  CAQ   C  CH2   0  -0.473   1.5643   0.1516  -1.9183
 BS2  CBC   C  C     0  -0.130   1.8035   0.1595  -0.4081
 BS2  NBE   N  N     1  -0.534   2.4922  -1.1620  -0.1933
 BS2  CAR   C  CH2   0  -0.395   3.9261  -1.2052  -0.6183
 BS2  CAV   C  CR6   0   0.095   4.7741  -0.3264   0.2506
 BS2  CAH   C  CR16  0  -0.295   5.1212  -0.7400   1.5352
 BS2  CAB   C  CR16  0  -0.237   5.8866   0.0790   2.3521
 BS2  CAA   C  CR16  0  -0.255   6.3176   1.3160   1.8886
 BS2  CAC   C  CR16  0  -0.241   5.9824   1.7307   0.6070
 BS2  CAI   C  CR16  0  -0.288   5.2126   0.9122  -0.2083
 BS2  HAL   H  HCR6  0   0.253  -2.0984   1.6340  -2.8198
 BS2  HBD   H  HCH1  0   0.267  -2.8825  -0.2000  -1.9574
 BS2  HAF   H  HCR6  0   0.255  -1.6620   4.0480  -2.7110
 BS2  HAD   H  HCR6  0   0.256  -1.6764   5.1984  -0.5040
 BS2  HAJ   H  HCR6  0   0.250  -2.1522   3.9056   1.5342
 BS2  HAN1  H  HCH2  0   0.254  -1.9553   0.5661   2.0465
 BS2  HAN2  H  HCH2  0   0.266  -2.7052   2.0314   2.6216
 BS2  HAO1  H  HCH2  0   0.259  -4.4505   0.5055   2.7598
 BS2  HAO2  H  HCH2  0   0.256  -4.7951   1.3294   1.2633
 BS2  HAK   H  HCR6  0   0.250  -5.4617  -1.4352   2.5360
 BS2  HAE   H  HCR6  0   0.256  -5.6559  -3.6872   1.5831
 BS2  HAG   H  HCR6  0   0.254  -4.3777  -4.2559  -0.4829
 BS2  HAM   H  HCR6  0   0.255  -2.9724  -2.5544  -1.5342
 BS2  HBA   H  HCR6  0   0.256  -1.1050  -1.1386   0.9388
 BS2  HAT1  H  H     0   0.293   0.0625   1.1278   0.3486
 BS2  HAT2  H  H     0   0.265   0.8223   0.0532   1.4924
 BS2  HAS1  H  H     0   0.269   0.5957  -2.7207   0.8074
 BS2  HAS2  H  H     0   0.284  -0.3131  -3.0009  -0.6619
 BS2  HBC   H  H     0   0.315   2.4609   0.9610  -0.0760
 BS2  HBB   H  H     0   0.312   2.1177  -3.0483  -1.0853
 BS2  HAP1  H  HCH2  0   0.274   2.1937  -1.6351  -3.0061
 BS2  HAP2  H  HCH2  0   0.284   0.4641  -1.5734  -2.7405
 BS2  HAQ1  H  HCH2  0   0.268   2.4064   0.6068  -2.4399
 BS2  HAQ2  H  HCH2  0   0.286   0.6823   0.7352  -2.1688
 BS2  HAR1  H  HCH2  0   0.323   4.2293  -2.2493  -0.5473
 BS2  HAR2  H  HCH2  0   0.315   3.9842  -0.9074  -1.6634
 BS2  HAH   H  HCR6  0   0.266   4.8033  -1.7109   1.8981
 BS2  HAI   H  HCR6  0   0.265   4.9585   1.2381  -1.2101
 BS2  HAB   H  HCR6  0   0.265   6.1537  -0.2505   3.3473
 BS2  HAA   H  HCR6  0   0.266   6.9196   1.9522   2.5240
 BS2  HAC   H  HCR6  0   0.266   6.3209   2.6906   0.2402
 BS2  HBE   H  H     0   0.455   2.4672  -1.4147   0.7967

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
 BS2  CAY  CAL   aromatic  1.396  0.020  1.396
 BS2  CAY  CAW   aromatic  1.397  0.020  1.397
 BS2  CAY  CBD   single    1.517  0.020  1.517
 BS2  CAL  CAF   aromatic  1.385  0.020  1.385
 BS2  CAF  CAD   aromatic  1.387  0.020  1.387
 BS2  CAD  CAJ   aromatic  1.386  0.020  1.386
 BS2  CAJ  CAW   aromatic  1.394  0.020  1.394
 BS2  CAW  CAN   single    1.499  0.020  1.499
 BS2  CAN  CAO   single    1.524  0.020  1.524
 BS2  CAO  CAX   single    1.506  0.020  1.506
 BS2  CAX  CAK   aromatic  1.400  0.020  1.400
 BS2  CAX  CAZ   aromatic  1.398  0.020  1.398
 BS2  CAK  CAE   aromatic  1.382  0.020  1.382
 BS2  CAE  CAG   aromatic  1.389  0.020  1.389
 BS2  CAG  CAM   aromatic  1.381  0.020  1.381
 BS2  CAM  CAZ   aromatic  1.402  0.020  1.402
 BS2  CAZ  CBD   single    1.525  0.020  1.525
 BS2  CBD  OAU   single    1.424  0.020  1.424
 BS2  OAU  CBA   single    1.413  0.020  1.413
 BS2  CBA  CAT   single    1.534  0.020  1.534
 BS2  CBA  CAS   single    1.530  0.020  1.530
 BS2  CAT  CBC   single    1.524  0.020  1.524
 BS2  CAS  CBB   single    1.525  0.020  1.525
 BS2  CBB  CAP   single    1.530  0.020  1.530
 BS2  CBB  NBE   single    1.507  0.020  1.507
 BS2  CAP  CAQ   single    1.543  0.020  1.543
 BS2  CAQ  CBC   single    1.529  0.020  1.529
 BS2  CBC  NBE   single    1.506  0.020  1.506
 BS2  NBE  CAR   single    1.496  0.020  1.496
 BS2  CAR  CAV   single    1.499  0.020  1.499
 BS2  CAV  CAH   aromatic  1.393  0.020  1.393
 BS2  CAV  CAI   aromatic  1.392  0.020  1.392
 BS2  CAH  CAB   aromatic  1.387  0.020  1.387
 BS2  CAB  CAA   aromatic  1.390  0.020  1.390
 BS2  CAA  CAC   aromatic  1.388  0.020  1.388
 BS2  CAC  CAI   aromatic  1.388  0.020  1.388
 BS2  CAL  HAL   single    0.930  0.020  1.080
 BS2  CBD  HBD   single    0.970  0.020  1.090
 BS2  CAF  HAF   single    0.930  0.020  1.080
 BS2  CAD  HAD   single    0.930  0.020  1.080
 BS2  CAJ  HAJ   single    0.930  0.020  1.080
 BS2  CAN  HAN1  single    0.970  0.020  1.090
 BS2  CAN  HAN2  single    0.970  0.020  1.090
 BS2  CAO  HAO1  single    0.970  0.020  1.090
 BS2  CAO  HAO2  single    0.970  0.020  1.090
 BS2  CAK  HAK   single    0.930  0.020  1.080
 BS2  CAE  HAE   single    0.930  0.020  1.080
 BS2  CAG  HAG   single    0.930  0.020  1.080
 BS2  CAM  HAM   single    0.930  0.020  1.080
 BS2  CBA  HBA   single    0.970  0.020  1.090
 BS2  CAT  HAT1  single    0.970  0.020  1.090
 BS2  CAT  HAT2  single    0.970  0.020  1.090
 BS2  CAS  HAS1  single    0.970  0.020  1.090
 BS2  CAS  HAS2  single    0.970  0.020  1.090
 BS2  CBC  HBC   single    0.970  0.020  1.090
 BS2  CBB  HBB   single    0.970  0.020  1.090
 BS2  CAP  HAP1  single    0.970  0.020  1.090
 BS2  CAP  HAP2  single    0.970  0.020  1.090
 BS2  CAQ  HAQ1  single    0.970  0.020  1.090
 BS2  CAQ  HAQ2  single    0.970  0.020  1.090
 BS2  CAR  HAR1  single    0.970  0.020  1.090
 BS2  CAR  HAR2  single    0.970  0.020  1.090
 BS2  CAH  HAH   single    0.930  0.020  1.080
 BS2  CAI  HAI   single    0.930  0.020  1.080
 BS2  CAB  HAB   single    0.930  0.020  1.080
 BS2  CAA  HAA   single    0.930  0.020  1.080
 BS2  CAC  HAC   single    0.930  0.020  1.080
 BS2  NBE  HBE   single    0.890  0.020  1.040

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
 BS2  CBD   CAY  CAW   126.34  3.000
 BS2  CBD   CAY  CAL   114.71  3.000
 BS2  CAW   CAY  CAL   118.71  3.000
 BS2  HAL   CAL  CAF   119.07  3.000
 BS2  HAL   CAL  CAY   118.99  3.000
 BS2  CAF   CAL  CAY   121.94  3.000
 BS2  HAF   CAF  CAD   120.63  3.000
 BS2  HAF   CAF  CAL   120.15  3.000
 BS2  CAD   CAF  CAL   119.22  3.000
 BS2  HAD   CAD  CAJ   120.03  3.000
 BS2  HAD   CAD  CAF   120.57  3.000
 BS2  CAJ   CAD  CAF   119.39  3.000
 BS2  HAJ   CAJ  CAW   118.83  3.000
 BS2  HAJ   CAJ  CAD   119.43  3.000
 BS2  CAW   CAJ  CAD   121.74  3.000
 BS2  CAN   CAW  CAJ   118.89  3.000
 BS2  CAN   CAW  CAY   122.07  3.000
 BS2  CAJ   CAW  CAY   119.00  3.000
 BS2  HAN2  CAN  HAN1  105.92  3.000
 BS2  HAN2  CAN  CAO   108.98  3.000
 BS2  HAN1  CAN  CAO   109.56  3.000
 BS2  HAN2  CAN  CAW   108.71  3.000
 BS2  HAN1  CAN  CAW   111.51  3.000
 BS2  CAO   CAN  CAW   111.95  3.000
 BS2  HAO2  CAO  HAO1  105.73  3.000
 BS2  HAO2  CAO  CAX   110.03  3.000
 BS2  HAO1  CAO  CAX   107.84  3.000
 BS2  HAO2  CAO  CAN   109.12  3.000
 BS2  HAO1  CAO  CAN   108.74  3.000
 BS2  CAX   CAO  CAN   114.97  3.000
 BS2  CAZ   CAX  CAK   118.50  3.000
 BS2  CAZ   CAX  CAO   124.92  3.000
 BS2  CAK   CAX  CAO   116.59  3.000
 BS2  HAK   CAK  CAE   119.17  3.000
 BS2  HAK   CAK  CAX   118.42  3.000
 BS2  CAE   CAK  CAX   122.41  3.000
 BS2  HAE   CAE  CAG   120.74  3.000
 BS2  HAE   CAE  CAK   120.13  3.000
 BS2  CAG   CAE  CAK   119.13  3.000
 BS2  HAG   CAG  CAM   120.13  3.000
 BS2  HAG   CAG  CAE   120.74  3.000
 BS2  CAM   CAG  CAE   119.13  3.000
 BS2  HAM   CAM  CAZ   118.91  3.000
 BS2  HAM   CAM  CAG   118.68  3.000
 BS2  CAZ   CAM  CAG   122.41  3.000
 BS2  CBD   CAZ  CAM   112.92  3.000
 BS2  CBD   CAZ  CAX   128.63  3.000
 BS2  CAM   CAZ  CAX   118.44  3.000
 BS2  HBD   CBD  OAU   101.87  3.000
 BS2  HBD   CBD  CAZ   104.16  3.000
 BS2  OAU   CBD  CAZ   110.54  3.000
 BS2  HBD   CBD  CAY   104.48  3.000
 BS2  OAU   CBD  CAY   110.43  3.000
 BS2  CAZ   CBD  CAY   122.83  3.000
 BS2  CBA   OAU  CBD   119.32  3.000
 BS2  HBA   CBA  CAS   107.53  3.000
 BS2  HBA   CBA  CAT   108.35  3.000
 BS2  CAS   CBA  CAT   110.05  3.000
 BS2  HBA   CBA  OAU   110.11  3.000
 BS2  CAS   CBA  OAU   107.94  3.000
 BS2  CAT   CBA  OAU   112.73  3.000
 BS2  HAT2  CAT  HAT1  105.95  3.000
 BS2  HAT2  CAT  CBC   108.62  3.000
 BS2  HAT1  CAT  CBC   108.14  3.000
 BS2  HAT2  CAT  CBA   108.81  3.000
 BS2  HAT1  CAT  CBA   111.20  3.000
 BS2  CBC   CAT  CBA   113.79  3.000
 BS2  HAS2  CAS  HAS1  106.48  3.000
 BS2  HAS2  CAS  CBB   108.83  3.000
 BS2  HAS1  CAS  CBB   108.45  3.000
 BS2  HAS2  CAS  CBA   110.00  3.000
 BS2  HAS1  CAS  CBA   109.16  3.000
 BS2  CBB   CAS  CBA   113.67  3.000
 BS2  HBB   CBB  NBE   108.39  3.000
 BS2  HBB   CBB  CAP   113.52  3.000
 BS2  NBE   CBB  CAP   102.04  3.000
 BS2  HBB   CBB  CAS   110.20  3.000
 BS2  NBE   CBB  CAS   106.86  3.000
 BS2  CAP   CBB  CAS   115.11  3.000
 BS2  HAP2  CAP  HAP1  107.16  3.000
 BS2  HAP2  CAP  CAQ   112.82  3.000
 BS2  HAP1  CAP  CAQ   110.95  3.000
 BS2  HAP2  CAP  CBB   110.57  3.000
 BS2  HAP1  CAP  CBB   110.41  3.000
 BS2  CAQ   CAP  CBB   104.96  3.000
 BS2  HAQ2  CAQ  HAQ1  107.00  3.000
 BS2  HAQ2  CAQ  CBC   110.60  3.000
 BS2  HAQ1  CAQ  CBC   110.46  3.000
 BS2  HAQ2  CAQ  CAP   112.94  3.000
 BS2  HAQ1  CAQ  CAP   110.92  3.000
 BS2  CBC   CAQ  CAP   104.97  3.000
 BS2  HBC   CBC  NBE   109.06  3.000
 BS2  HBC   CBC  CAQ   113.55  3.000
 BS2  NBE   CBC  CAQ   102.00  3.000
 BS2  HBC   CBC  CAT   109.61  3.000
 BS2  NBE   CBC  CAT   107.24  3.000
 BS2  CAQ   CBC  CAT   114.81  3.000
 BS2  HBE   NBE  CAR   106.95  3.000
 BS2  HBE   NBE  CBC   110.12  3.000
 BS2  CAR   NBE  CBC   115.03  3.000
 BS2  HBE   NBE  CBB   109.52  3.000
 BS2  CAR   NBE  CBB   113.63  3.000
 BS2  CBC   NBE  CBB   101.51  3.000
 BS2  HAR2  CAR  HAR1  108.05  3.000
 BS2  HAR2  CAR  CAV   111.47  3.000
 BS2  HAR1  CAR  CAV   111.51  3.000
 BS2  HAR2  CAR  NBE   108.43  3.000
 BS2  HAR1  CAR  NBE   106.01  3.000
 BS2  CAV   CAR  NBE   111.14  3.000
 BS2  CAI   CAV  CAH   119.32  3.000
 BS2  CAI   CAV  CAR   120.59  3.000
 BS2  CAH   CAV  CAR   120.09  3.000
 BS2  HAH   CAH  CAB   119.57  3.000
 BS2  HAH   CAH  CAV   120.09  3.000
 BS2  CAB   CAH  CAV   120.34  3.000
 BS2  HAB   CAB  CAA   120.09  3.000
 BS2  HAB   CAB  CAH   119.88  3.000
 BS2  CAA   CAB  CAH   120.03  3.000
 BS2  HAA   CAA  CAC   120.05  3.000
 BS2  HAA   CAA  CAB   120.01  3.000
 BS2  CAC   CAA  CAB   119.93  3.000
 BS2  HAC   CAC  CAI   119.83  3.000
 BS2  HAC   CAC  CAA   120.17  3.000
 BS2  CAI   CAC  CAA   120.00  3.000
 BS2  HAI   CAI  CAC   119.71  3.000
 BS2  HAI   CAI  CAV   119.91  3.000
 BS2  CAC   CAI  CAV   120.38  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
 BS2  CONST_01  CAD  CAF  CAL  CAY    0.00   0.0  0
 BS2  CONST_02  CAD  CAJ  CAW  CAY    0.00   0.0  0
 BS2  CONST_03  CAJ  CAW  CAY  CAL    0.00   0.0  0
 BS2  CONST_04  CAJ  CAD  CAF  CAL    0.00   0.0  0
 BS2  CONST_05  CAW  CAY  CAL  CAF    0.00   0.0  0
 BS2  CONST_06  CAW  CAJ  CAD  CAF    0.00   0.0  0
 BS2  CONST_07  CAG  CAE  CAK  CAX    0.00   0.0  0
 BS2  CONST_08  CAG  CAM  CAZ  CAX    0.00   0.0  0
 BS2  CONST_09  CAM  CAZ  CAX  CAK    0.00   0.0  0
 BS2  CONST_10  CAM  CAG  CAE  CAK    0.00   0.0  0
 BS2  CONST_11  CAZ  CAX  CAK  CAE    0.00   0.0  0
 BS2  CONST_12  CAZ  CAM  CAG  CAE    0.00   0.0  0
 BS2  CONST_13  CAA  CAB  CAH  CAV    0.00   0.0  0
 BS2  CONST_14  CAA  CAC  CAI  CAV    0.00   0.0  0
 BS2  CONST_15  CAC  CAI  CAV  CAH    0.00   0.0  0
 BS2  CONST_16  CAC  CAA  CAB  CAH    0.00   0.0  0
 BS2  CONST_17  CAI  CAV  CAH  CAB    0.00   0.0  0
 BS2  CONST_18  CAI  CAC  CAA  CAB    0.00   0.0  0
 BS2  CONST_19  CAB  CAH  CAV  CAR  180.00   0.0  0
 BS2  CONST_20  CAC  CAI  CAV  CAR  180.00   0.0  0
 BS2  CONST_21  HAF  CAF  CAL  CAY  180.00   0.0  0
 BS2  CONST_22  HAJ  CAJ  CAW  CAY  180.00   0.0  0
 BS2  CONST_23  HAD  CAD  CAF  CAL  180.00   0.0  0
 BS2  CONST_24  HAL  CAL  CAF  CAD  180.00   0.0  0
 BS2  CONST_25  HAK  CAK  CAX  CAO    0.00   0.0  0
 BS2  CONST_26  HAE  CAE  CAK  CAX  180.00   0.0  0
 BS2  CONST_27  HAM  CAM  CAZ  CAX  180.00   0.0  0
 BS2  CONST_28  HAG  CAG  CAE  CAK  180.00   0.0  0
 BS2  CONST_29  HAB  CAB  CAH  CAV  180.00   0.0  0
 BS2  CONST_30  HAC  CAC  CAI  CAV  180.00   0.0  0
 BS2  CONST_31  HAI  CAI  CAV  CAH  180.00   0.0  0
 BS2  CONST_32  HAA  CAA  CAB  CAH  180.00   0.0  0
 BS2  CONST_33  HAH  CAH  CAB  CAA  180.00   0.0  0
 BS2  Var_01    CAO  CAN  CAW  CAY  -57.20  30.0  1
 BS2  Var_02    CAX  CAO  CAN  CAW   82.06  30.0  1
 BS2  Var_03    CAK  CAX  CAO  CAN  139.84  30.0  1
 BS2  Var_04    CBC  CAQ  CAP  CBB   -0.34  30.0  3
 BS2  Var_05    CAH  CAV  CAR  NBE   75.99  30.0  2

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
 BS2  chir_01  CBD  CAY  CAZ  OAU  positiv
 BS2  chir_02  CBA  OAU  CAS  CAT  negativ
 BS2  chir_03  CBB  NBE  CAS  CAP  negativ
 BS2  chir_04  CBC  NBE  CAT  CAQ  positiv
 BS2  chir_05  NBE  CAR  CBC  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
 BS2  plan-1  CAR  0.020
 BS2  plan-1  CAV  0.020
 BS2  plan-1  CAH  0.020
 BS2  plan-1  CAB  0.020
 BS2  plan-1  CAA  0.020
 BS2  plan-1  CAC  0.020
 BS2  plan-1  CAI  0.020
 BS2  plan-1  HAH  0.020
 BS2  plan-1  HAI  0.020
 BS2  plan-1  HAB  0.020
 BS2  plan-1  HAA  0.020
 BS2  plan-1  HAC  0.020
 BS2  plan-2  CAY  0.020
 BS2  plan-2  CAL  0.020
 BS2  plan-2  CAF  0.020
 BS2  plan-2  CAD  0.020
 BS2  plan-2  CAJ  0.020
 BS2  plan-2  CAW  0.020
 BS2  plan-2  CAN  0.020
 BS2  plan-2  CBD  0.020
 BS2  plan-2  HAL  0.020
 BS2  plan-2  HAF  0.020
 BS2  plan-2  HAD  0.020
 BS2  plan-2  HAJ  0.020
 BS2  plan-3  CAO  0.020
 BS2  plan-3  CAX  0.020
 BS2  plan-3  CAK  0.020
 BS2  plan-3  CAE  0.020
 BS2  plan-3  CAG  0.020
 BS2  plan-3  CAM  0.020
 BS2  plan-3  CAZ  0.020
 BS2  plan-3  CBD  0.020
 BS2  plan-3  HAK  0.020
 BS2  plan-3  HAE  0.020
 BS2  plan-3  HAG  0.020
 BS2  plan-3  HAM  0.020

