# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 05:05:52 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13,15,16-decahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35
#
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
 4ST  4ST  (5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13,15,16-decahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one  ligand  65  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4ST
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
 4ST  CAB   C  CH3   0  -0.408   4.1892  -2.4602  -1.7513
 4ST  OAQ   O  O2    0  -0.485   3.4007  -1.6410  -0.9183
 4ST  CBF   C  CR16  0   0.074   2.3484  -2.3023  -0.2781
 4ST  CBD   C  CR16  0  -0.136   1.1817  -2.6179  -1.2113
 4ST  NAO   N  NH1   0  -0.577   0.7116  -1.4191  -1.8588
 4ST  CAA   C  CH3   0  -0.513  -0.3410  -1.6219  -2.8272
 4ST  CAN   C  C     0  -0.492   0.1186  -3.2889  -0.3565
 4ST  CBE   C  C     0   0.155  -0.2875  -2.4645   0.8526
 4ST  OAR   O  O     0  -0.496   0.7957  -1.9442   1.5696
 4ST  CBI   C  C     0   0.365   1.9500  -1.4408   0.9418
 4ST  CAC   C  CH3   0  -0.694   3.0144  -1.5383   2.0327
 4ST  NBH   N  N     0  -0.667   1.7002  -0.0332   0.5795
 4ST  CAY   C  CR56  0   0.353   2.6353   0.9874   0.4379
 4ST  CAH   C  CR16  0  -0.305   4.0311   0.9787   0.4454
 4ST  CAF   C  CR16  0  -0.277   4.7024   2.1802   0.2921
 4ST  CAE   C  CR16  0  -0.268   4.0234   3.3879   0.1135
 4ST  CAG   C  CR16  0  -0.406   2.6424   3.4015   0.0730
 4ST  CAX   C  CR56  0   0.024   1.9470   2.2032   0.2309
 4ST  CBA   C  CR56  0   0.017   0.5501   1.8914   0.2120
 4ST  CBC   C  C     0   0.386   0.4435   0.5086   0.4196
 4ST  CBB   C  C     0   0.341  -0.8282  -0.0773   0.4053
 4ST  NBG   N  N     0  -0.611  -1.1964  -1.3801   0.5514
 4ST  CAV   C  CR5   0   0.308  -2.5569  -1.4767   0.4312
 4ST  CAL   C  CH2   0  -0.522  -3.3224  -2.7482   0.5583
 4ST  CAJ   C  CH2   0  -0.440  -4.8091  -2.4309   0.7155
 4ST  CAI   C  CH2   0  -0.450  -5.2512  -1.3662  -0.2825
 4ST  CAK   C  CH2   0  -0.503  -4.5570  -0.0297  -0.0234
 4ST  CAT   C  CR5   0  -0.076  -3.0892  -0.2360   0.1899
 4ST  CAZ   C  CR56  0   0.038  -1.9970   0.6858   0.1835
 4ST  CAW   C  CR56  0  -0.246  -1.8516   2.0816   0.0043
 4ST  CAU   C  CR56  0  -0.039  -0.6009   2.6583   0.0182
 4ST  CAM   C  CH2   0  -0.299  -0.7165   4.1339  -0.1974
 4ST  NAP   N  NR15  0  -0.671  -2.1409   4.3017  -0.3116
 4ST  CAS   C  CR5   0   0.490  -2.8493   3.1515  -0.2024
 4ST  OAD   O  O     0  -0.483  -4.0678   3.0667  -0.2617
 4ST  HAB1  H  HCH3  0   0.242   5.0554  -1.8761  -2.0573
 4ST  HAB2  H  HCH3  0   0.213   4.5386  -3.3544  -1.2243
 4ST  HAB3  H  HCH3  0   0.215   3.6567  -2.7809  -2.6516
 4ST  HBF   H  HCR6  0   0.231   2.6961  -3.2656   0.1304
 4ST  HBD   H  HCR6  0   0.228   1.5237  -3.3764  -1.9393
 4ST  HNO   H  HNH1  0   0.351   1.4915  -0.9485  -2.2961
 4ST  HAA1  H  HCH3  0   0.192  -0.1695  -2.4714  -3.5047
 4ST  HAA2  H  HCH3  0   0.222  -1.3024  -1.7796  -2.3350
 4ST  HAA3  H  HCH3  0   0.234  -0.4404  -0.7255  -3.4377
 4ST  HAN1  H  H     0   0.272  -0.7705  -3.5423  -0.9363
 4ST  HAN2  H  H     0   0.265   0.5200  -4.2393   0.0048
 4ST  HBE   H  H     0   0.276  -0.8017  -3.1240   1.5550
 4ST  HAC1  H  HCH3  0   0.260   3.0016  -2.5494   2.4376
 4ST  HAC2  H  HCH3  0   0.250   4.0181  -1.3490   1.6701
 4ST  HAC3  H  HCH3  0   0.256   2.8021  -0.8393   2.8414
 4ST  HAH   H  HCR6  0   0.262   4.6073   0.0735   0.5334
 4ST  HAF   H  HCR6  0   0.251   5.7847   2.1729   0.2974
 4ST  HAE   H  HCR6  0   0.249   4.5804   4.3076  -0.0082
 4ST  HAG   H  HCR6  0   0.248   2.1120   4.3317  -0.0865
 4ST  HAL1  H  HCH2  0   0.257  -2.9712  -3.3349   1.4120
 4ST  HAL2  H  HCH2  0   0.250  -3.1719  -3.3785  -0.3254
 4ST  HAJ1  H  HCH2  0   0.226  -4.9998  -2.0764   1.7329
 4ST  HAJ2  H  HCH2  0   0.238  -5.3913  -3.3447   0.5860
 4ST  HAI1  H  HCH2  0   0.232  -6.3340  -1.2330  -0.2370
 4ST  HAI2  H  HCH2  0   0.219  -5.0188  -1.7084  -1.2965
 4ST  HAK1  H  HCH2  0   0.221  -5.0053   0.4543   0.8504
 4ST  HAK2  H  HCH2  0   0.237  -4.7286   0.6509  -0.8568
 4ST  HAM1  H  HCH2  0   0.260  -0.3073   4.7069   0.6406
 4ST  HAM2  H  HCH2  0   0.260  -0.1950   4.4602  -1.1030
 4ST  HAP   H  HNR5  0   0.398  -2.5763   5.1949  -0.4716

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
 4ST  CAB  OAQ   single    1.410  0.020  1.410
 4ST  CAB  HAB1  single    0.970  0.020  1.090
 4ST  CAB  HAB2  single    0.970  0.020  1.090
 4ST  CAB  HAB3  single    0.970  0.020  1.090
 4ST  OAQ  CBF   single    1.398  0.020  1.398
 4ST  CBF  CBD   single    1.527  0.020  1.527
 4ST  CBF  CBI   single    1.546  0.020  1.546
 4ST  CBF  HBF   single    0.970  0.020  1.090
 4ST  CBD  NAO   single    1.441  0.020  1.441
 4ST  CBD  CAN   single    1.520  0.020  1.520
 4ST  CBD  HBD   single    0.970  0.020  1.090
 4ST  NAO  CAA   single    1.445  0.020  1.445
 4ST  NAO  HNO   single    0.890  0.020  1.040
 4ST  CAA  HAA1  single    0.970  0.020  1.090
 4ST  CAA  HAA2  single    0.970  0.020  1.090
 4ST  CAA  HAA3  single    0.970  0.020  1.090
 4ST  CAN  CBE   single    1.519  0.020  1.519
 4ST  CAN  HAN1  single    0.970  0.020  1.090
 4ST  CAN  HAN2  single    0.970  0.020  1.090
 4ST  CBE  OAR   single    1.399  0.020  1.399
 4ST  CBE  NBG   single    1.447  0.020  1.447
 4ST  CBE  HBE   single    0.970  0.020  1.090
 4ST  OAR  CBI   single    1.407  0.020  1.407
 4ST  CBI  CAC   single    1.527  0.020  1.527
 4ST  CBI  NBH   single    1.475  0.020  1.475
 4ST  CAC  HAC1  single    0.970  0.020  1.090
 4ST  CAC  HAC2  single    0.970  0.020  1.090
 4ST  CAC  HAC3  single    0.970  0.020  1.090
 4ST  NBH  CAY   aromatic  1.391  0.020  1.391
 4ST  NBH  CBC   aromatic  1.378  0.020  1.378
 4ST  CAY  CAH   aromatic  1.396  0.020  1.396
 4ST  CAY  CAX   aromatic  1.412  0.020  1.412
 4ST  CAH  CAF   aromatic  1.385  0.020  1.385
 4ST  CAH  HAH   single    0.930  0.020  1.080
 4ST  CAF  CAE   aromatic  1.397  0.020  1.397
 4ST  CAF  HAF   single    0.930  0.020  1.080
 4ST  CAE  CAG   aromatic  1.382  0.020  1.382
 4ST  CAE  HAE   single    0.930  0.020  1.080
 4ST  CAG  CAX   aromatic  1.394  0.020  1.394
 4ST  CAG  HAG   single    0.930  0.020  1.080
 4ST  CAX  CBA   aromatic  1.431  0.020  1.431
 4ST  CBA  CBC   aromatic  1.402  0.020  1.402
 4ST  CBA  CAU   aromatic  1.397  0.020  1.397
 4ST  CBC  CBB   aromatic  1.400  0.020  1.400
 4ST  CBB  NBG   aromatic  1.362  0.020  1.362
 4ST  CBB  CAZ   aromatic  1.413  0.020  1.413
 4ST  NBG  CAV   aromatic  1.369  0.020  1.369
 4ST  CAV  CAL   single    1.490  0.020  1.490
 4ST  CAV  CAT   aromatic  1.372  0.020  1.372
 4ST  CAL  CAJ   single    1.528  0.020  1.528
 4ST  CAL  HAL1  single    0.970  0.020  1.090
 4ST  CAL  HAL2  single    0.970  0.020  1.090
 4ST  CAJ  CAI   single    1.525  0.020  1.525
 4ST  CAJ  HAJ1  single    0.970  0.020  1.090
 4ST  CAJ  HAJ2  single    0.970  0.020  1.090
 4ST  CAI  CAK   single    1.528  0.020  1.528
 4ST  CAI  HAI1  single    0.970  0.020  1.090
 4ST  CAI  HAI2  single    0.970  0.020  1.090
 4ST  CAK  CAT   single    1.498  0.020  1.498
 4ST  CAK  HAK1  single    0.970  0.020  1.090
 4ST  CAK  HAK2  single    0.970  0.020  1.090
 4ST  CAT  CAZ   aromatic  1.429  0.020  1.429
 4ST  CAZ  CAW   aromatic  1.415  0.020  1.415
 4ST  CAW  CAU   aromatic  1.377  0.020  1.377
 4ST  CAW  CAS   single    1.477  0.020  1.477
 4ST  CAU  CAM   single    1.496  0.020  1.496
 4ST  CAM  NAP   single    1.439  0.020  1.439
 4ST  CAM  HAM1  single    0.970  0.020  1.090
 4ST  CAM  HAM2  single    0.970  0.020  1.090
 4ST  NAP  CAS   single    1.355  0.020  1.355
 4ST  NAP  HAP   single    0.860  0.020  1.020
 4ST  CAS  OAD   double    1.223  0.020  1.223

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
 4ST  HAB3  CAB  HAB2  108.18  3.000
 4ST  HAB3  CAB  HAB1  108.25  3.000
 4ST  HAB2  CAB  HAB1  108.63  3.000
 4ST  HAB3  CAB  OAQ   112.61  3.000
 4ST  HAB2  CAB  OAQ   111.64  3.000
 4ST  HAB1  CAB  OAQ   107.42  3.000
 4ST  CBF   OAQ  CAB   114.63  3.000
 4ST  HBF   CBF  CBI   106.01  3.000
 4ST  HBF   CBF  CBD   106.67  3.000
 4ST  CBI   CBF  CBD   113.62  3.000
 4ST  HBF   CBF  OAQ   110.21  3.000
 4ST  CBI   CBF  OAQ   106.96  3.000
 4ST  CBD   CBF  OAQ   113.14  3.000
 4ST  HBD   CBD  CAN   106.48  3.000
 4ST  HBD   CBD  NAO   112.06  3.000
 4ST  CAN   CBD  NAO   113.05  3.000
 4ST  HBD   CBD  CBF   107.93  3.000
 4ST  CAN   CBD  CBF   106.38  3.000
 4ST  NAO   CBD  CBF   110.61  3.000
 4ST  HNO   NAO  CAA   109.73  3.000
 4ST  HNO   NAO  CBD   109.27  3.000
 4ST  CAA   NAO  CBD   114.97  3.000
 4ST  HAA3  CAA  HAA2  106.94  3.000
 4ST  HAA3  CAA  HAA1  107.73  3.000
 4ST  HAA2  CAA  HAA1  107.66  3.000
 4ST  HAA3  CAA  NAO   109.07  3.000
 4ST  HAA2  CAA  NAO   111.09  3.000
 4ST  HAA1  CAA  NAO   114.06  3.000
 4ST  HAN2  CAN  HAN1  105.84  3.000
 4ST  HAN2  CAN  CBE   107.88  3.000
 4ST  HAN1  CAN  CBE   109.34  3.000
 4ST  HAN2  CAN  CBD   108.23  3.000
 4ST  HAN1  CAN  CBD   111.93  3.000
 4ST  CBE   CAN  CBD   113.27  3.000
 4ST  HBE   CBE  NBG   106.91  3.000
 4ST  HBE   CBE  OAR   105.04  3.000
 4ST  NBG   CBE  OAR   108.32  3.000
 4ST  HBE   CBE  CAN   108.07  3.000
 4ST  NBG   CBE  CAN   114.15  3.000
 4ST  OAR   CBE  CAN   113.75  3.000
 4ST  CBI   OAR  CBE   122.65  3.000
 4ST  NBH   CBI  CAC   110.76  3.000
 4ST  NBH   CBI  OAR   108.19  3.000
 4ST  CAC   CBI  OAR   103.31  3.000
 4ST  NBH   CBI  CBF   112.44  3.000
 4ST  CAC   CBI  CBF   110.40  3.000
 4ST  OAR   CBI  CBF   111.35  3.000
 4ST  HAC3  CAC  HAC2  108.46  3.000
 4ST  HAC3  CAC  HAC1  108.50  3.000
 4ST  HAC2  CAC  HAC1  107.29  3.000
 4ST  HAC3  CAC  CBI   110.69  3.000
 4ST  HAC2  CAC  CBI   113.28  3.000
 4ST  HAC1  CAC  CBI   108.46  3.000
 4ST  CBC   NBH  CAY   108.23  3.000
 4ST  CBC   NBH  CBI   123.94  3.000
 4ST  CAY   NBH  CBI   127.68  3.000
 4ST  CAX   CAY  CAH   119.57  3.000
 4ST  CAX   CAY  NBH   108.59  3.000
 4ST  CAH   CAY  NBH   131.83  3.000
 4ST  HAH   CAH  CAF   118.63  3.000
 4ST  HAH   CAH  CAY   122.74  3.000
 4ST  CAF   CAH  CAY   118.60  3.000
 4ST  HAF   CAF  CAE   119.51  3.000
 4ST  HAF   CAF  CAH   118.58  3.000
 4ST  CAE   CAF  CAH   121.91  3.000
 4ST  HAE   CAE  CAG   120.18  3.000
 4ST  HAE   CAE  CAF   119.93  3.000
 4ST  CAG   CAE  CAF   119.88  3.000
 4ST  HAG   CAG  CAX   120.71  3.000
 4ST  HAG   CAG  CAE   120.17  3.000
 4ST  CAX   CAG  CAE   119.12  3.000
 4ST  CBA   CAX  CAG   132.26  3.000
 4ST  CBA   CAX  CAY   106.86  3.000
 4ST  CAG   CAX  CAY   120.88  3.000
 4ST  CAU   CBA  CBC   119.96  3.000
 4ST  CAU   CBA  CAX   133.35  3.000
 4ST  CBC   CBA  CAX   106.68  3.000
 4ST  CBB   CBC  CBA   118.69  3.000
 4ST  CBB   CBC  NBH   131.69  3.000
 4ST  CBA   CBC  NBH   109.61  3.000
 4ST  CAZ   CBB  NBG   108.05  3.000
 4ST  CAZ   CBB  CBC   121.78  3.000
 4ST  NBG   CBB  CBC   130.15  3.000
 4ST  CAV   NBG  CBB   109.07  3.000
 4ST  CAV   NBG  CBE   126.13  3.000
 4ST  CBB   NBG  CBE   124.73  3.000
 4ST  CAT   CAV  CAL   126.00  3.000
 4ST  CAT   CAV  NBG   109.71  3.000
 4ST  CAL   CAV  NBG   124.29  3.000
 4ST  HAL2  CAL  HAL1  106.06  3.000
 4ST  HAL2  CAL  CAJ   109.63  3.000
 4ST  HAL1  CAL  CAJ   110.08  3.000
 4ST  HAL2  CAL  CAV   110.59  3.000
 4ST  HAL1  CAL  CAV   111.07  3.000
 4ST  CAJ   CAL  CAV   109.36  3.000
 4ST  HAJ2  CAJ  HAJ1  106.78  3.000
 4ST  HAJ2  CAJ  CAI   110.63  3.000
 4ST  HAJ1  CAJ  CAI   109.38  3.000
 4ST  HAJ2  CAJ  CAL   109.45  3.000
 4ST  HAJ1  CAJ  CAL   109.42  3.000
 4ST  CAI   CAJ  CAL   111.08  3.000
 4ST  HAI2  CAI  HAI1  106.69  3.000
 4ST  HAI2  CAI  CAK   109.50  3.000
 4ST  HAI1  CAI  CAK   109.68  3.000
 4ST  HAI2  CAI  CAJ   109.04  3.000
 4ST  HAI1  CAI  CAJ   110.21  3.000
 4ST  CAK   CAI  CAJ   111.60  3.000
 4ST  HAK2  CAK  HAK1  105.66  3.000
 4ST  HAK2  CAK  CAT   110.45  3.000
 4ST  HAK1  CAK  CAT   110.40  3.000
 4ST  HAK2  CAK  CAI   110.19  3.000
 4ST  HAK1  CAK  CAI   109.63  3.000
 4ST  CAT   CAK  CAI   110.42  3.000
 4ST  CAZ   CAT  CAK   131.26  3.000
 4ST  CAZ   CAT  CAV   106.72  3.000
 4ST  CAK   CAT  CAV   122.01  3.000
 4ST  CAW   CAZ  CAT   135.68  3.000
 4ST  CAW   CAZ  CBB   117.88  3.000
 4ST  CAT   CAZ  CBB   106.44  3.000
 4ST  CAS   CAW  CAU   108.14  3.000
 4ST  CAS   CAW  CAZ   131.51  3.000
 4ST  CAU   CAW  CAZ   120.34  3.000
 4ST  CAM   CAU  CAW   109.96  3.000
 4ST  CAM   CAU  CBA   128.72  3.000
 4ST  CAW   CAU  CBA   121.32  3.000
 4ST  HAM2  CAM  HAM1  107.40  3.000
 4ST  HAM2  CAM  NAP   111.79  3.000
 4ST  HAM1  CAM  NAP   111.71  3.000
 4ST  HAM2  CAM  CAU   112.12  3.000
 4ST  HAM1  CAM  CAU   112.16  3.000
 4ST  NAP   CAM  CAU   101.72  3.000
 4ST  HAP   NAP  CAS   122.68  3.000
 4ST  HAP   NAP  CAM   122.98  3.000
 4ST  CAS   NAP  CAM   114.33  3.000
 4ST  OAD   CAS  NAP   125.15  3.000
 4ST  OAD   CAS  CAW   129.01  3.000
 4ST  NAP   CAS  CAW   105.84  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
 4ST  CONST_01  CAF   CAH  CAY  NBH   180.00   0.0  0
 4ST  CONST_02  CAG   CAX  CAY  NBH   180.00   0.0  0
 4ST  CONST_03  CBA   CAX  CAY  NBH     0.00   0.0  0
 4ST  CONST_04  CAE   CAF  CAH  CAY     0.00   0.0  0
 4ST  CONST_05  CAE   CAG  CAX  CAY     0.00   0.0  0
 4ST  CONST_06  CBC   CBA  CAX  CAY     0.00   0.0  0
 4ST  CONST_07  CAU   CBA  CAX  CAY   180.00   0.0  0
 4ST  CONST_08  CAG   CAX  CAY  CAH     0.00   0.0  0
 4ST  CONST_09  CBA   CAX  CAY  CAH   180.00   0.0  0
 4ST  CONST_10  CAG   CAE  CAF  CAH     0.00   0.0  0
 4ST  CONST_11  CAX   CAY  CAH  CAF     0.00   0.0  0
 4ST  CONST_12  CAX   CAG  CAE  CAF     0.00   0.0  0
 4ST  CONST_13  CBA   CAX  CAG  CAE   180.00   0.0  0
 4ST  CONST_14  CBC   CBA  CAX  CAG   180.00   0.0  0
 4ST  CONST_15  CAU   CBA  CAX  CAG     0.00   0.0  0
 4ST  CONST_16  CAW   CAU  CBA  CAX   180.00   0.0  0
 4ST  CONST_17  CAZ   CAW  CAU  CBA     0.00   0.0  0
 4ST  CONST_18  CAW   CAU  CBA  CBC     0.00   0.0  0
 4ST  CONST_19  CAV   CAT  CAZ  CBB     0.00   0.0  0
 4ST  CONST_20  CAU   CAW  CAZ  CBB     0.00   0.0  0
 4ST  CONST_21  CAZ   CAT  CAV  NBG     0.00   0.0  0
 4ST  CONST_22  CAW   CAZ  CAT  CAV   180.00   0.0  0
 4ST  CONST_23  CAU   CAW  CAZ  CAT   180.00   0.0  0
 4ST  CONST_24  CAM   NAP  CAS  CAW     0.00   0.0  0
 4ST  CONST_25  OAD   CAS  NAP  CAM   180.00   0.0  0
 4ST  CONST_26  HAH   CAH  CAY  NBH     0.00   0.0  0
 4ST  CONST_27  HAF   CAF  CAH  CAY   180.00   0.0  0
 4ST  CONST_28  HAG   CAG  CAX  CAY   180.00   0.0  0
 4ST  CONST_29  HAE   CAE  CAF  CAH   180.00   0.0  0
 4ST  CONST_30  HAP   NAP  CAS  CAW   180.00   0.0  0
 4ST  Var_01    CAJ   CAL  CAV  NBG   165.95  30.0  1
 4ST  Var_02    CAI   CAJ  CAL  CAV    45.03  30.0  1
 4ST  Var_03    CAI   CAK  CAT  CAV   -14.29  30.0  1
 4ST  Var_04    CAK   CAI  CAJ  CAL   -64.37  30.0  1
 4ST  Var_05    CAT   CAK  CAI  CAJ    46.30  30.0  1
 4ST  Var_06    HAM1  CAM  CAU  CBA   -59.87  30.0  1
 4ST  Var_07    HAB1  CAB  OAQ  CBF  -171.01  30.0  3
 4ST  Var_08    HAA1  CAA  NAO  CBD   -44.69  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
 4ST  chir_01  CBF  OAQ  CBD  CBI  positiv
 4ST  chir_02  CBD  NAO  CAN  CBF  positiv
 4ST  chir_03  CBE  OAR  NBG  CAN  negativ
 4ST  chir_04  CBI  NBH  OAR  CAC  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
 4ST  plan-1  CBE  0.020
 4ST  plan-1  CBI  0.020
 4ST  plan-1  NBH  0.020
 4ST  plan-1  CAY  0.020
 4ST  plan-1  CAH  0.020
 4ST  plan-1  CAF  0.020
 4ST  plan-1  CAE  0.020
 4ST  plan-1  CAG  0.020
 4ST  plan-1  CAX  0.020
 4ST  plan-1  CBA  0.020
 4ST  plan-1  CBC  0.020
 4ST  plan-1  CBB  0.020
 4ST  plan-1  NBG  0.020
 4ST  plan-1  CAV  0.020
 4ST  plan-1  CAL  0.020
 4ST  plan-1  CAK  0.020
 4ST  plan-1  CAT  0.020
 4ST  plan-1  CAZ  0.020
 4ST  plan-1  CAW  0.020
 4ST  plan-1  CAU  0.020
 4ST  plan-1  CAM  0.020
 4ST  plan-1  NAP  0.020
 4ST  plan-1  CAS  0.020
 4ST  plan-1  OAD  0.020
 4ST  plan-1  HAH  0.020
 4ST  plan-1  HAF  0.020
 4ST  plan-1  HAE  0.020
 4ST  plan-1  HAG  0.020
 4ST  plan-1  HAP  0.020

