# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:09:14 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2cc(Nc3ccccc3[S](=O)(=O)C(C)C)c4cc[nH]c4n2)N5CCC(O)CC5
#
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
 S22  S22  1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol  ligand  71  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S22
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
 S22  CAT   C  CH2   0  -0.317   7.4131   1.2754  -0.2637
 S22  CAU   C  CH2   0  -0.453   8.7825   1.3678   0.3954
 S22  CAV   C  CH1   0   0.065   9.7059   0.2757  -0.1101
 S22  OAY   O  OH1   0  -0.673  10.9403   0.3887   0.5650
 S22  CAW   C  CH2   0  -0.476   9.0414  -1.0772   0.1026
 S22  CAX   C  CH2   0  -0.309   7.6719  -1.1088  -0.5572
 S22  NAS   N  NT    0  -0.513   6.8249  -0.0335  -0.0556
 S22  CAN   C  CR6   0   0.382   5.4472  -0.1650  -0.2455
 S22  CAO   C  CR16  0  -0.485   4.8080  -1.3438   0.1704
 S22  CAP   C  CR6   0   0.358   3.4382  -1.5013   0.0457
 S22  OAQ   O  O2    0  -0.475   2.7693  -2.6045   0.4380
 S22  CAR   C  CH3   0  -0.436   3.4952  -3.6873   0.9828
 S22  CAM   C  CR16  0  -0.392   4.6586   0.8422  -0.7998
 S22  CAL   C  CR16  0  -0.275   3.2835   0.6777  -0.9257
 S22  CAK   C  CR6   0   0.227   2.6457  -0.4777  -0.5083
 S22  NAJ   N  NH1   0  -0.771   1.2680  -0.6859  -0.6415
 S22  CAA   C  CR6   0   0.510   0.2738   0.1755  -0.2571
 S22  CAB   C  CR16  0  -0.518  -1.0644  -0.2774  -0.3588
 S22  NAF   N  N     0  -0.488   0.5955   1.3824   0.1733
 S22  CAE   C  CR56  0   0.463  -0.4288   2.1510   0.5268
 S22  NAI   N  NR15  0  -0.671  -0.3173   3.4020   1.0425
 S22  CAH   C  CR15  0  -0.019  -1.5645   3.8791   1.3572
 S22  CAG   C  CR15  0  -0.432  -2.5051   2.9447   1.0402
 S22  CAD   C  CR56  0  -0.048  -1.7988   1.8269   0.4951
 S22  CAC   C  CR6   0   0.367  -2.1091   0.5409   0.0188
 S22  NAZ   N  NH1   0  -0.811  -3.4086   0.0259  -0.0118
 S22  CBA   C  CR6   0   0.421  -4.5336   0.6872  -0.4253
 S22  CBF   C  CR16  0  -0.325  -4.4344   1.8456  -1.2136
 S22  CBE   C  CR16  0  -0.228  -5.5570   2.5319  -1.6260
 S22  CBD   C  CR16  0  -0.278  -6.8346   2.0908  -1.2945
 S22  CBC   C  CR16  0  -0.231  -6.9628   0.9256  -0.5676
 S22  CBB   C  CR6   0  -0.276  -5.8367   0.2217  -0.1428
 S22  SBG   S  S     0   1.204  -6.1273  -1.3049   0.7053
 S22  OBH   O  OS    0  -0.675  -5.0829  -1.4857   1.7231
 S22  OBI   O  OS    0  -0.659  -7.5189  -1.3372   1.1530
 S22  CBJ   C  CH1   0  -0.417  -5.8977  -2.5881  -0.5524
 S22  CBL   C  CH3   0  -0.657  -5.9654  -3.9451   0.1357
 S22  CBK   C  CH3   0  -0.658  -6.9244  -2.4440  -1.6612
 S22  HAT   H  HCH2  0   0.253   6.7648   2.0331   0.1770
 S22  HATA  H  HCH2  0   0.209   7.5050   1.5141  -1.3354
 S22  HAU   H  HCH2  0   0.242   9.2042   2.3542   0.1877
 S22  HAUA  H  HCH2  0   0.225   8.6689   1.2775   1.4801
 S22  HAV   H  HCH1  0   0.188   9.8445   0.4204  -1.1940
 S22  HOAY  H  HOH1  0   0.447  11.5304  -0.2919   0.2266
 S22  HAW   H  HCH2  0   0.239   9.6550  -1.8790  -0.3182
 S22  HAWA  H  HCH2  0   0.226   8.9360  -1.2676   1.1749
 S22  HAX   H  HCH2  0   0.214   7.7882  -1.0275  -1.6497
 S22  HAXA  H  HCH2  0   0.256   7.2058  -2.0723  -0.3644
 S22  HAO   H  HCR6  0   0.282   5.3949  -2.1222   0.6384
 S22  HAR   H  HCH3  0   0.229   4.2256  -4.0876   0.2747
 S22  HARA  H  HCH3  0   0.229   4.0138  -3.4080   1.9037
 S22  HARB  H  HCH3  0   0.262   2.7674  -4.4618   1.2122
 S22  HAM   H  HCR6  0   0.260   5.0970   1.7603  -1.1635
 S22  HAL   H  HCR6  0   0.257   2.7034   1.4712  -1.3739
 S22  HNAJ  H  HNH1  0   0.397   0.9783  -1.6398  -0.7851
 S22  HAB   H  HCR6  0   0.272  -1.2695  -1.2726  -0.7330
 S22  HNAI  H  HNR5  0   0.407   0.5500   3.8887   1.1979
 S22  HAH   H  HCR5  0   0.282  -1.6837   4.8587   1.7901
 S22  HAG   H  HCR5  0   0.252  -3.5677   3.0497   1.1824
 S22  HNAZ  H  HNH1  0   0.404  -3.5274  -0.8445   0.4833
 S22  HBF   H  HCR6  0   0.291  -3.4588   2.2077  -1.5045
 S22  HBE   H  HCR6  0   0.270  -5.4312   3.4234  -2.2265
 S22  HBD   H  HCR6  0   0.264  -7.7124   2.6354  -1.6123
 S22  HBC   H  HCR6  0   0.284  -7.9482   0.5518  -0.3259
 S22  HBJ   H  HCH1  0   0.296  -4.8904  -2.4187  -0.9452
 S22  HBL   H  HCH3  0   0.245  -6.9514  -4.1233   0.5648
 S22  HBLA  H  HCH3  0   0.263  -5.7840  -4.7190  -0.6098
 S22  HBLB  H  HCH3  0   0.257  -5.2146  -4.0544   0.9158
 S22  HBK   H  HCH3  0   0.255  -6.8560  -1.4858  -2.1746
 S22  HBKA  H  HCH3  0   0.264  -6.7453  -3.2233  -2.4014
 S22  HBKB  H  HCH3  0   0.246  -7.9381  -2.5701  -1.2822

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
 S22  CAT  CAU   single    1.523  0.020  1.523
 S22  CAT  NAS   single    1.450  0.020  1.450
 S22  CAU  CAV   single    1.517  0.020  1.517
 S22  CAV  OAY   single    1.411  0.020  1.411
 S22  CAV  CAW   single    1.522  0.020  1.522
 S22  CAW  CAX   single    1.521  0.020  1.521
 S22  CAX  NAS   single    1.458  0.020  1.458
 S22  NAS  CAN   single    1.397  0.020  1.397
 S22  CAN  CAO   aromatic  1.404  0.020  1.404
 S22  CAN  CAM   aromatic  1.394  0.020  1.394
 S22  CAO  CAP   aromatic  1.384  0.020  1.384
 S22  CAP  OAQ   single    1.348  0.020  1.348
 S22  CAP  CAK   aromatic  1.408  0.020  1.408
 S22  OAQ  CAR   single    1.413  0.020  1.413
 S22  CAM  CAL   aromatic  1.391  0.020  1.391
 S22  CAL  CAK   aromatic  1.384  0.020  1.384
 S22  CAK  NAJ   single    1.400  0.020  1.400
 S22  NAJ  CAA   single    1.370  0.020  1.370
 S22  CAA  CAB   aromatic  1.416  0.020  1.416
 S22  CAA  NAF   aromatic  1.321  0.020  1.321
 S22  CAB  CAC   aromatic  1.380  0.020  1.380
 S22  NAF  CAE   aromatic  1.328  0.020  1.328
 S22  CAE  NAI   aromatic  1.358  0.020  1.358
 S22  CAE  CAD   aromatic  1.408  0.020  1.408
 S22  NAI  CAH   aromatic  1.372  0.020  1.372
 S22  CAH  CAG   aromatic  1.363  0.020  1.363
 S22  CAG  CAD   aromatic  1.430  0.020  1.430
 S22  CAD  CAC   aromatic  1.406  0.020  1.406
 S22  CAC  NAZ   single    1.398  0.020  1.398
 S22  NAZ  CBA   single    1.369  0.020  1.369
 S22  CBA  CBF   aromatic  1.405  0.020  1.405
 S22  CBA  CBB   aromatic  1.412  0.020  1.412
 S22  CBF  CBE   aromatic  1.379  0.020  1.379
 S22  CBE  CBD   aromatic  1.392  0.020  1.392
 S22  CBD  CBC   aromatic  1.379  0.020  1.379
 S22  CBC  CBB   aromatic  1.394  0.020  1.394
 S22  CBB  SBG   single    1.770  0.020  1.770
 S22  SBG  OBH   double    1.469  0.020  1.469
 S22  SBG  OBI   double    1.462  0.020  1.462
 S22  SBG  CBJ   single    1.811  0.020  1.811
 S22  CBJ  CBL   single    1.523  0.020  1.523
 S22  CBJ  CBK   single    1.518  0.020  1.518
 S22  CAT  HAT   single    0.970  0.020  1.090
 S22  CAT  HATA  single    0.970  0.020  1.090
 S22  CAU  HAU   single    0.970  0.020  1.090
 S22  CAU  HAUA  single    0.970  0.020  1.090
 S22  CAV  HAV   single    0.970  0.020  1.090
 S22  OAY  HOAY  single    0.850  0.020  0.980
 S22  CAW  HAW   single    0.970  0.020  1.090
 S22  CAW  HAWA  single    0.970  0.020  1.090
 S22  CAX  HAX   single    0.970  0.020  1.090
 S22  CAX  HAXA  single    0.970  0.020  1.090
 S22  CAO  HAO   single    0.930  0.020  1.080
 S22  CAR  HAR   single    0.970  0.020  1.090
 S22  CAR  HARA  single    0.970  0.020  1.090
 S22  CAR  HARB  single    0.970  0.020  1.090
 S22  CAM  HAM   single    0.930  0.020  1.080
 S22  CAL  HAL   single    0.930  0.020  1.080
 S22  NAJ  HNAJ  single    0.860  0.020  1.020
 S22  CAB  HAB   single    0.930  0.020  1.080
 S22  NAI  HNAI  single    0.860  0.020  1.020
 S22  CAH  HAH   single    0.930  0.020  1.080
 S22  CAG  HAG   single    0.930  0.020  1.080
 S22  NAZ  HNAZ  single    0.860  0.020  1.020
 S22  CBF  HBF   single    0.930  0.020  1.080
 S22  CBE  HBE   single    0.930  0.020  1.080
 S22  CBD  HBD   single    0.930  0.020  1.080
 S22  CBC  HBC   single    0.930  0.020  1.080
 S22  CBJ  HBJ   single    0.970  0.020  1.090
 S22  CBL  HBL   single    0.970  0.020  1.090
 S22  CBL  HBLA  single    0.970  0.020  1.090
 S22  CBL  HBLB  single    0.970  0.020  1.090
 S22  CBK  HBK   single    0.970  0.020  1.090
 S22  CBK  HBKA  single    0.970  0.020  1.090
 S22  CBK  HBKB  single    0.970  0.020  1.090

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
 S22  HATA  CAT  HAT   106.99  3.000
 S22  HATA  CAT  NAS   111.66  3.000
 S22  HAT   CAT  NAS   109.16  3.000
 S22  HATA  CAT  CAU   109.44  3.000
 S22  HAT   CAT  CAU   108.52  3.000
 S22  NAS   CAT  CAU   110.95  3.000
 S22  HAUA  CAU  HAU   107.63  3.000
 S22  HAUA  CAU  CAV   109.52  3.000
 S22  HAU   CAU  CAV   110.58  3.000
 S22  HAUA  CAU  CAT   109.31  3.000
 S22  HAU   CAU  CAT   108.64  3.000
 S22  CAV   CAU  CAT   111.07  3.000
 S22  HAV   CAV  CAW   108.00  3.000
 S22  HAV   CAV  OAY   110.48  3.000
 S22  CAW   CAV  OAY   112.71  3.000
 S22  HAV   CAV  CAU   108.04  3.000
 S22  CAW   CAV  CAU   109.12  3.000
 S22  OAY   CAV  CAU   108.38  3.000
 S22  HOAY  OAY  CAV   108.15  3.000
 S22  HAWA  CAW  HAW   107.66  3.000
 S22  HAWA  CAW  CAX   109.57  3.000
 S22  HAW   CAW  CAX   108.85  3.000
 S22  HAWA  CAW  CAV   109.49  3.000
 S22  HAW   CAW  CAV   110.66  3.000
 S22  CAX   CAW  CAV   110.55  3.000
 S22  HAXA  CAX  HAX   106.65  3.000
 S22  HAXA  CAX  NAS   110.09  3.000
 S22  HAX   CAX  NAS   110.37  3.000
 S22  HAXA  CAX  CAW   109.12  3.000
 S22  HAX   CAX  CAW   109.49  3.000
 S22  NAS   CAX  CAW   111.01  3.000
 S22  CAN   NAS  CAX   117.18  3.000
 S22  CAN   NAS  CAT   117.74  3.000
 S22  CAX   NAS  CAT   112.38  3.000
 S22  CAM   CAN  CAO   117.83  3.000
 S22  CAM   CAN  NAS   122.95  3.000
 S22  CAO   CAN  NAS   119.19  3.000
 S22  HAO   CAO  CAP   119.62  3.000
 S22  HAO   CAO  CAN   119.04  3.000
 S22  CAP   CAO  CAN   121.28  3.000
 S22  CAK   CAP  OAQ   115.47  3.000
 S22  CAK   CAP  CAO   120.64  3.000
 S22  OAQ   CAP  CAO   123.89  3.000
 S22  CAR   OAQ  CAP   118.97  3.000
 S22  HARB  CAR  HARA  108.78  3.000
 S22  HARB  CAR  HAR   108.85  3.000
 S22  HARA  CAR  HAR   108.79  3.000
 S22  HARB  CAR  OAQ   106.46  3.000
 S22  HARA  CAR  OAQ   111.89  3.000
 S22  HAR   CAR  OAQ   111.97  3.000
 S22  HAM   CAM  CAL   118.12  3.000
 S22  HAM   CAM  CAN   121.21  3.000
 S22  CAL   CAM  CAN   120.66  3.000
 S22  HAL   CAL  CAK   119.39  3.000
 S22  HAL   CAL  CAM   118.79  3.000
 S22  CAK   CAL  CAM   121.81  3.000
 S22  NAJ   CAK  CAL   123.30  3.000
 S22  NAJ   CAK  CAP   118.90  3.000
 S22  CAL   CAK  CAP   117.78  3.000
 S22  HNAJ  NAJ  CAA   115.26  3.000
 S22  HNAJ  NAJ  CAK   115.94  3.000
 S22  CAA   NAJ  CAK   126.43  3.000
 S22  NAF   CAA  CAB   123.06  3.000
 S22  NAF   CAA  NAJ   119.27  3.000
 S22  CAB   CAA  NAJ   117.66  3.000
 S22  HAB   CAB  CAC   119.75  3.000
 S22  HAB   CAB  CAA   119.84  3.000
 S22  CAC   CAB  CAA   120.41  3.000
 S22  CAE   NAF  CAA   115.31  3.000
 S22  CAD   CAE  NAI   107.49  3.000
 S22  CAD   CAE  NAF   127.66  3.000
 S22  NAI   CAE  NAF   124.81  3.000
 S22  HNAI  NAI  CAH   125.43  3.000
 S22  HNAI  NAI  CAE   125.09  3.000
 S22  CAH   NAI  CAE   109.45  3.000
 S22  HAH   CAH  CAG   129.81  3.000
 S22  HAH   CAH  NAI   120.59  3.000
 S22  CAG   CAH  NAI   109.60  3.000
 S22  HAG   CAG  CAD   127.85  3.000
 S22  HAG   CAG  CAH   125.67  3.000
 S22  CAD   CAG  CAH   106.48  3.000
 S22  CAC   CAD  CAG   137.31  3.000
 S22  CAC   CAD  CAE   115.65  3.000
 S22  CAG   CAD  CAE   106.98  3.000
 S22  NAZ   CAC  CAD   123.33  3.000
 S22  NAZ   CAC  CAB   118.64  3.000
 S22  CAD   CAC  CAB   117.91  3.000
 S22  HNAZ  NAZ  CBA   117.94  3.000
 S22  HNAZ  NAZ  CAC   114.63  3.000
 S22  CBA   NAZ  CAC   126.33  3.000
 S22  CBB   CBA  CBF   116.70  3.000
 S22  CBB   CBA  NAZ   122.59  3.000
 S22  CBF   CBA  NAZ   120.66  3.000
 S22  HBF   CBF  CBE   119.19  3.000
 S22  HBF   CBF  CBA   119.42  3.000
 S22  CBE   CBF  CBA   121.39  3.000
 S22  HBE   CBE  CBD   120.00  3.000
 S22  HBE   CBE  CBF   118.77  3.000
 S22  CBD   CBE  CBF   121.22  3.000
 S22  HBD   CBD  CBC   120.34  3.000
 S22  HBD   CBD  CBE   121.05  3.000
 S22  CBC   CBD  CBE   118.60  3.000
 S22  HBC   CBC  CBB   119.57  3.000
 S22  HBC   CBC  CBD   119.64  3.000
 S22  CBB   CBC  CBD   120.80  3.000
 S22  SBG   CBB  CBC   116.66  3.000
 S22  SBG   CBB  CBA   122.11  3.000
 S22  CBC   CBB  CBA   121.19  3.000
 S22  CBJ   SBG  OBI   108.52  3.000
 S22  CBJ   SBG  OBH   107.68  3.000
 S22  OBI   SBG  OBH   117.49  3.000
 S22  CBJ   SBG  CBB   104.92  3.000
 S22  OBI   SBG  CBB   108.78  3.000
 S22  OBH   SBG  CBB   108.73  3.000
 S22  HBJ   CBJ  CBK   110.22  3.000
 S22  HBJ   CBJ  CBL   109.94  3.000
 S22  CBK   CBJ  CBL   112.61  3.000
 S22  HBJ   CBJ  SBG   104.85  3.000
 S22  CBK   CBJ  SBG   110.74  3.000
 S22  CBL   CBJ  SBG   108.17  3.000
 S22  HBLB  CBL  HBLA  107.72  3.000
 S22  HBLB  CBL  HBL   109.00  3.000
 S22  HBLA  CBL  HBL   107.69  3.000
 S22  HBLB  CBL  CBJ   112.50  3.000
 S22  HBLA  CBL  CBJ   108.43  3.000
 S22  HBL   CBL  CBJ   111.33  3.000
 S22  HBKB  CBK  HBKA  107.85  3.000
 S22  HBKB  CBK  HBK   108.92  3.000
 S22  HBKA  CBK  HBK   107.38  3.000
 S22  HBKB  CBK  CBJ   111.36  3.000
 S22  HBKA  CBK  CBJ   108.49  3.000
 S22  HBK   CBK  CBJ   112.66  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
 S22  CONST_01  CAK   CAP  CAO  CAN     0.00   0.0  0
 S22  CONST_02  CAK   CAL  CAM  CAN     0.00   0.0  0
 S22  CONST_03  CAL   CAM  CAN  CAO     0.00   0.0  0
 S22  CONST_04  CAL   CAK  CAP  CAO     0.00   0.0  0
 S22  CONST_05  CAM   CAN  CAO  CAP     0.00   0.0  0
 S22  CONST_06  CAM   CAL  CAK  CAP     0.00   0.0  0
 S22  CONST_07  CAD   CAC  CAB  CAA     0.00   0.0  0
 S22  CONST_08  NAI   CAE  NAF  CAA   180.00   0.0  0
 S22  CONST_09  CAD   CAE  NAF  CAA     0.00   0.0  0
 S22  CONST_10  CAE   NAF  CAA  CAB     0.00   0.0  0
 S22  CONST_11  CAE   CAD  CAC  CAB     0.00   0.0  0
 S22  CONST_12  CAG   CAD  CAC  CAB   180.00   0.0  0
 S22  CONST_13  CAC   CAB  CAA  NAF     0.00   0.0  0
 S22  CONST_14  CAH   NAI  CAE  NAF   180.00   0.0  0
 S22  CONST_15  CAG   CAD  CAE  NAF   180.00   0.0  0
 S22  CONST_16  CAC   CAD  CAE  NAF     0.00   0.0  0
 S22  CONST_17  CAG   CAH  NAI  CAE     0.00   0.0  0
 S22  CONST_18  CAH   CAG  CAD  CAE     0.00   0.0  0
 S22  CONST_19  CAG   CAD  CAE  NAI     0.00   0.0  0
 S22  CONST_20  CAC   CAD  CAE  NAI   180.00   0.0  0
 S22  CONST_21  CAD   CAG  CAH  NAI     0.00   0.0  0
 S22  CONST_22  CAD   CAE  NAI  CAH     0.00   0.0  0
 S22  CONST_23  CAC   CAD  CAG  CAH   180.00   0.0  0
 S22  CONST_24  CBD   CBE  CBF  CBA     0.00   0.0  0
 S22  CONST_25  CBD   CBC  CBB  CBA     0.00   0.0  0
 S22  CONST_26  CBC   CBB  CBA  CBF     0.00   0.0  0
 S22  CONST_27  CBC   CBD  CBE  CBF     0.00   0.0  0
 S22  CONST_28  CBB   CBA  CBF  CBE     0.00   0.0  0
 S22  CONST_29  CBB   CBC  CBD  CBE     0.00   0.0  0
 S22  CONST_30  CAP   CAO  CAN  NAS   180.00   0.0  0
 S22  CONST_31  CAL   CAM  CAN  NAS   180.00   0.0  0
 S22  CONST_32  OAQ   CAP  CAO  CAN   180.00   0.0  0
 S22  CONST_33  NAJ   CAK  CAP  CAO   180.00   0.0  0
 S22  CONST_34  CAL   CAK  CAP  OAQ   180.00   0.0  0
 S22  CONST_35  NAJ   CAK  CAL  CAM   180.00   0.0  0
 S22  CONST_36  CAC   CAB  CAA  NAJ   180.00   0.0  0
 S22  CONST_37  CAE   NAF  CAA  NAJ   180.00   0.0  0
 S22  CONST_38  NAZ   CAC  CAB  CAA   180.00   0.0  0
 S22  CONST_39  NAZ   CAC  CAD  CAE   180.00   0.0  0
 S22  CONST_40  NAZ   CAC  CAD  CAG     0.00   0.0  0
 S22  CONST_41  CBE   CBF  CBA  NAZ   180.00   0.0  0
 S22  CONST_42  CBC   CBB  CBA  NAZ   180.00   0.0  0
 S22  CONST_43  SBG   CBB  CBA  CBF   180.00   0.0  0
 S22  CONST_44  SBG   CBB  CBC  CBD   180.00   0.0  0
 S22  CONST_45  HAO   CAO  CAN  NAS     0.00   0.0  0
 S22  CONST_46  HAM   CAM  CAN  NAS     0.00   0.0  0
 S22  CONST_47  HAL   CAL  CAM  CAN   180.00   0.0  0
 S22  CONST_48  HAB   CAB  CAA  NAF   180.00   0.0  0
 S22  CONST_49  HNAI  NAI  CAE  NAF     0.00   0.0  0
 S22  CONST_50  HAH   CAH  NAI  CAE   180.00   0.0  0
 S22  CONST_51  HAG   CAG  CAD  CAE   180.00   0.0  0
 S22  CONST_52  HBE   CBE  CBF  CBA   180.00   0.0  0
 S22  CONST_53  HBC   CBC  CBB  CBA   180.00   0.0  0
 S22  CONST_54  HBD   CBD  CBE  CBF   180.00   0.0  0
 S22  CONST_55  HBF   CBF  CBE  CBD   180.00   0.0  0
 S22  Var_01    CAW   CAX  NAS  CAT    57.92  30.0  1
 S22  Var_02    CAO   CAN  NAS  CAT  -168.86  30.0  2
 S22  Var_03    CAX   NAS  CAT  CAU   -57.43  30.0  1
 S22  Var_04    NAS   CAT  CAU  CAV    56.29  30.0  1
 S22  Var_05    NAS   CAX  CAW  CAV   -56.71  30.0  1
 S22  Var_06    CAA   NAJ  CAK  CAP   131.62  30.0  2
 S22  Var_07    CAB   CAA  NAJ  CAK  -173.94  30.0  2
 S22  Var_08    CBA   NAZ  CAC  CAB  -140.07  30.0  2
 S22  Var_09    CBF   CBA  NAZ  CAC    17.97  30.0  2
 S22  Var_10    CAK   CAP  OAQ  CAR   178.90  30.0  2
 S22  Var_11    OBH   SBG  CBB  CBA    36.19  30.0  2
 S22  Var_12    CBL   CBJ  SBG  CBB   173.26  30.0  3
 S22  Var_13    HAR   CAR  OAQ  CAP   -60.35  30.0  3
 S22  Var_14    HBL   CBL  CBJ  SBG    64.17  30.0  3
 S22  Var_15    HBK   CBK  CBJ  SBG    60.54  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
 S22  chir_01  CAV  CAU  OAY  CAW  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
 S22  plan-1  NAS   0.020
 S22  plan-1  CAN   0.020
 S22  plan-1  CAO   0.020
 S22  plan-1  CAP   0.020
 S22  plan-1  OAQ   0.020
 S22  plan-1  CAM   0.020
 S22  plan-1  CAL   0.020
 S22  plan-1  CAK   0.020
 S22  plan-1  NAJ   0.020
 S22  plan-1  HAO   0.020
 S22  plan-1  HAM   0.020
 S22  plan-1  HAL   0.020
 S22  plan-2  NAZ   0.020
 S22  plan-2  CBA   0.020
 S22  plan-2  CBF   0.020
 S22  plan-2  CBE   0.020
 S22  plan-2  CBD   0.020
 S22  plan-2  CBC   0.020
 S22  plan-2  CBB   0.020
 S22  plan-2  SBG   0.020
 S22  plan-2  HBF   0.020
 S22  plan-2  HBE   0.020
 S22  plan-2  HBD   0.020
 S22  plan-2  HBC   0.020
 S22  plan-3  NAJ   0.020
 S22  plan-3  CAA   0.020
 S22  plan-3  CAB   0.020
 S22  plan-3  NAF   0.020
 S22  plan-3  CAE   0.020
 S22  plan-3  NAI   0.020
 S22  plan-3  CAH   0.020
 S22  plan-3  CAG   0.020
 S22  plan-3  CAD   0.020
 S22  plan-3  CAC   0.020
 S22  plan-3  NAZ   0.020
 S22  plan-3  HAB   0.020
 S22  plan-3  HNAI  0.020
 S22  plan-3  HAH   0.020
 S22  plan-3  HAG   0.020

