# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 07:31:28 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
#
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
 ED5  ED5  'tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate'  ligand  85  43  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ED5
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
 ED5  OAG   O  O     0  -0.519   4.8622  -1.5776   1.2298
 ED5  CBE   C  C     0   0.766   5.1576  -0.4283   0.9566
 ED5  OBD   O  O2    0  -0.495   6.1279  -0.0728   0.1210
 ED5  CBP   C  CT    0   0.194   6.9499  -1.0302  -0.5970
 ED5  CAC   C  CH3   0  -0.682   6.1062  -1.9057  -1.5158
 ED5  CAD   C  CH3   0  -0.656   7.8591  -0.1378  -1.4334
 ED5  CAE   C  CH3   0  -0.671   7.7857  -1.8634   0.3667
 ED5  NBL   N  NT    0  -0.471   4.5485   0.6566   1.5042
 ED5  CAX   C  CH2   0  -0.320   3.3264   0.4567   2.2638
 ED5  CAV   C  CH2   0  -0.444   2.1056   0.6000   1.3636
 ED5  CAW   C  CH2   0  -0.330   4.6142   1.9852   0.9118
 ED5  CAU   C  CH2   0  -0.423   3.4564   2.1809  -0.0593
 ED5  CBK   C  CH1   0  -0.262   2.1083   1.9401   0.6266
 ED5  CBB   C  CH2   0  -0.283   1.0005   2.0559  -0.4198
 ED5  NBN   N  N     0  -0.598  -0.3662   1.8061   0.0374
 ED5  SBQ   S  S     0   1.382  -1.0303   2.8246   1.1468
 ED5  OAI   O  OS    0  -0.644  -1.0135   2.2390   2.4822
 ED5  OAH   O  OS    0  -0.653  -0.3843   4.1176   0.9717
 ED5  CBJ   C  CR6   0  -0.261  -2.7286   2.9144   0.6303
 ED5  CAN   C  CR16  0  -0.230  -3.6852   2.4162   1.5083
 ED5  CAL   C  CR16  0  -0.263  -5.0279   2.4729   1.1726
 ED5  CAK   C  CR16  0  -0.227  -5.4009   3.0228  -0.0437
 ED5  CAM   C  CR16  0  -0.293  -4.4373   3.5183  -0.9105
 ED5  CBF   C  CR6   0   0.148  -3.0795   3.4888  -0.6001
 ED5  CAA   C  CH3   0  -0.744  -2.0982   4.0815  -1.5679
 ED5  CAZ   C  CH2   0  -0.330  -0.9056   0.4561  -0.0594
 ED5  CAY   C  CH2   0  -0.333  -1.3850   0.1706  -1.4847
 ED5  NBM   N  NT    0  -0.496  -1.9005  -1.1705  -1.6508
 ED5  CBH   C  CR6   0   0.426  -3.1526  -1.5028  -1.2194
 ED5  CAQ   C  CR16  0  -0.321  -4.0578  -0.5156  -0.7706
 ED5  CAO   C  CR16  0  -0.229  -5.3372  -0.8397  -0.3810
 ED5  CAR   C  CR16  0  -0.340  -3.6115  -2.8380  -1.2191
 ED5  CAP   C  CR16  0  -0.230  -4.8925  -3.1558  -0.8285
 ED5  CBG   C  CR6   0  -0.036  -5.7796  -2.1635  -0.4066
 ED5  CAJ   C  CSP   0   0.040  -7.1000  -2.4938  -0.0033
 ED5  NAF   N  NS    0  -0.271  -8.1770  -2.7606   0.3154
 ED5  CBA   C  CH2   0  -0.480  -0.9395  -2.1827  -2.0573
 ED5  CBI   C  CR5   0   0.305  -0.1163  -2.7256  -0.9304
 ED5  CAS   C  CR15  0  -0.232  -0.4669  -3.4322   0.1899
 ED5  NBC   N  N     0  -0.442   0.6191  -3.6440   0.9857
 ED5  CAT   C  CR15  0   0.071   1.6203  -3.0805   0.3608
 ED5  NBO   N  NR5   0  -0.441   1.2342  -2.5094  -0.8007
 ED5  CAB   C  CH3   0  -0.566   2.1124  -1.8497  -1.7394
 ED5  HAC   H  HCH3  0   0.234   5.4668  -1.2974  -2.1585
 ED5  HACA  H  HCH3  0   0.240   6.7679  -2.4810  -2.1640
 ED5  HACB  H  HCH3  0   0.247   5.4866  -2.6115  -0.9675
 ED5  HAD   H  HCH3  0   0.237   8.4709   0.5079  -0.8020
 ED5  HADA  H  HCH3  0   0.230   8.5295  -0.7531  -2.0332
 ED5  HADB  H  HCH3  0   0.238   7.2814   0.4908  -2.1129
 ED5  HAE   H  HCH3  0   0.247   7.1760  -2.5325   0.9689
 ED5  HAEA  H  HCH3  0   0.234   8.4880  -2.4734  -0.2036
 ED5  HAEB  H  HCH3  0   0.235   8.3680  -1.2237   1.0318
 ED5  HAX   H  HCH2  0   0.266   3.3407  -0.5163   2.7478
 ED5  HAXA  H  HCH2  0   0.247   3.2976   1.2107   3.0559
 ED5  HAV   H  HCH2  0   0.219   2.1083  -0.2281   0.6464
 ED5  HAVA  H  HCH2  0   0.248   1.2040   0.4980   1.9715
 ED5  HAW   H  HCH2  0   0.245   4.5405   2.7123   1.7251
 ED5  HAWA  H  HCH2  0   0.272   5.5712   2.1472   0.4257
 ED5  HAU   H  HCH2  0   0.248   3.4913   3.1905  -0.4762
 ED5  HAUA  H  HCH2  0   0.219   3.5768   1.4866  -0.8994
 ED5  HBK   H  HCH1  0   0.238   1.9715   2.7343   1.3704
 ED5  HBB   H  HCH2  0   0.274   1.0453   3.0352  -0.8990
 ED5  HBBA  H  HCH2  0   0.248   1.1825   1.3288  -1.2150
 ED5  HAN   H  HCR6  0   0.288  -3.3859   1.9766   2.4491
 ED5  HAL   H  HCR6  0   0.276  -5.7715   2.0842   1.8552
 ED5  HAK   H  HCR6  0   0.275  -6.4451   3.0677  -0.3237
 ED5  HAM   H  HCR6  0   0.268  -4.7447   3.9457  -1.8564
 ED5  HAA   H  HCH3  0   0.257  -1.2426   3.4336  -1.7465
 ED5  HAAA  H  HCH3  0   0.257  -2.5831   4.2662  -2.5241
 ED5  HAAB  H  HCH3  0   0.268  -1.7125   5.0321  -1.2004
 ED5  HAZ   H  HCH2  0   0.276  -0.1523  -0.2716   0.2433
 ED5  HAZA  H  HCH2  0   0.279  -1.7322   0.3289   0.6417
 ED5  HAY   H  HCH2  0   0.267  -2.1336   0.9075  -1.7786
 ED5  HAYA  H  HCH2  0   0.272  -0.5616   0.2980  -2.1894
 ED5  HAQ   H  HCR6  0   0.260  -3.7743   0.5262  -0.7284
 ED5  HAO   H  HCR6  0   0.272  -6.0028  -0.0531  -0.0505
 ED5  HAR   H  HCR6  0   0.277  -2.9699  -3.6519  -1.5231
 ED5  HAP   H  HCR6  0   0.278  -5.2053  -4.1914  -0.8453
 ED5  HBA   H  HCH2  0   0.297  -1.4549  -2.9874  -2.5793
 ED5  HBAA  H  HCH2  0   0.304  -0.2970  -1.7321  -2.8148
 ED5  HAS   H  HCR5  0   0.254  -1.4496  -3.7844   0.4654
 ED5  HAT   H  HCR5  0   0.285   2.6461  -3.0447   0.6987
 ED5  HAB   H  HCH3  0   0.285   2.1686  -2.3969  -2.6785
 ED5  HABA  H  HCH3  0   0.251   1.7817  -0.8331  -1.9462
 ED5  HABB  H  HCH3  0   0.268   3.1086  -1.8006  -1.3079

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
 ED5  CBE  OAG   double    1.218  0.020  1.218
 ED5  NBL  CBE   single    1.359  0.020  1.359
 ED5  OBD  CBE   single    1.329  0.020  1.329
 ED5  OBD  CBP   single    1.452  0.020  1.452
 ED5  CAE  CBP   single    1.524  0.020  1.524
 ED5  CBP  CAC   single    1.524  0.020  1.524
 ED5  CBP  CAD   single    1.524  0.020  1.524
 ED5  CAC  HAC   single    0.970  0.020  1.090
 ED5  CAC  HACA  single    0.970  0.020  1.090
 ED5  CAC  HACB  single    0.970  0.020  1.090
 ED5  CAD  HAD   single    0.970  0.020  1.090
 ED5  CAD  HADA  single    0.970  0.020  1.090
 ED5  CAD  HADB  single    0.970  0.020  1.090
 ED5  CAE  HAE   single    0.970  0.020  1.090
 ED5  CAE  HAEA  single    0.970  0.020  1.090
 ED5  CAE  HAEB  single    0.970  0.020  1.090
 ED5  CAW  NBL   single    1.456  0.020  1.456
 ED5  NBL  CAX   single    1.453  0.020  1.453
 ED5  CAV  CAX   single    1.524  0.020  1.524
 ED5  CAX  HAX   single    0.970  0.020  1.090
 ED5  CAX  HAXA  single    0.970  0.020  1.090
 ED5  CBK  CAV   single    1.529  0.020  1.529
 ED5  CAV  HAV   single    0.970  0.020  1.090
 ED5  CAV  HAVA  single    0.970  0.020  1.090
 ED5  CAU  CAW   single    1.524  0.020  1.524
 ED5  CAW  HAW   single    0.970  0.020  1.090
 ED5  CAW  HAWA  single    0.970  0.020  1.090
 ED5  CAU  CBK   single    1.532  0.020  1.532
 ED5  CAU  HAU   single    0.970  0.020  1.090
 ED5  CAU  HAUA  single    0.970  0.020  1.090
 ED5  CBK  CBB   single    1.528  0.020  1.528
 ED5  CBK  HBK   single    0.970  0.020  1.090
 ED5  NBN  CBB   single    1.463  0.020  1.463
 ED5  CBB  HBB   single    0.970  0.020  1.090
 ED5  CBB  HBBA  single    0.970  0.020  1.090
 ED5  CAZ  NBN   single    1.457  0.020  1.457
 ED5  SBQ  NBN   single    1.646  0.020  1.646
 ED5  OAI  SBQ   double    1.458  0.020  1.458
 ED5  SBQ  CBJ   single    1.777  0.020  1.777
 ED5  SBQ  OAH   double    1.456  0.020  1.456
 ED5  CBF  CBJ   aromatic  1.402  0.020  1.402
 ED5  CBJ  CAN   aromatic  1.391  0.020  1.391
 ED5  CAN  CAL   aromatic  1.385  0.020  1.385
 ED5  CAN  HAN   single    0.930  0.020  1.080
 ED5  CAK  CAL   aromatic  1.386  0.020  1.386
 ED5  CAL  HAL   single    0.930  0.020  1.080
 ED5  CAM  CAK   aromatic  1.388  0.020  1.388
 ED5  CAK  HAK   single    0.930  0.020  1.080
 ED5  CBF  CAM   aromatic  1.393  0.020  1.393
 ED5  CAM  HAM   single    0.930  0.020  1.080
 ED5  CAA  CBF   single    1.500  0.020  1.500
 ED5  CAA  HAA   single    0.970  0.020  1.090
 ED5  CAA  HAAA  single    0.970  0.020  1.090
 ED5  CAA  HAAB  single    0.970  0.020  1.090
 ED5  CAY  CAZ   single    1.531  0.020  1.531
 ED5  CAZ  HAZ   single    0.970  0.020  1.090
 ED5  CAZ  HAZA  single    0.970  0.020  1.090
 ED5  NBM  CAY   single    1.446  0.020  1.446
 ED5  CAY  HAY   single    0.970  0.020  1.090
 ED5  CAY  HAYA  single    0.970  0.020  1.090
 ED5  CBA  NBM   single    1.454  0.020  1.454
 ED5  CBH  NBM   single    1.365  0.020  1.365
 ED5  CAQ  CBH   aromatic  1.413  0.020  1.413
 ED5  CBH  CAR   aromatic  1.412  0.020  1.412
 ED5  CAO  CAQ   aromatic  1.376  0.020  1.376
 ED5  CAQ  HAQ   single    0.930  0.020  1.080
 ED5  CAO  CBG   aromatic  1.396  0.020  1.396
 ED5  CAO  HAO   single    0.930  0.020  1.080
 ED5  CAP  CAR   aromatic  1.376  0.020  1.376
 ED5  CAR  HAR   single    0.930  0.020  1.080
 ED5  CBG  CAP   aromatic  1.396  0.020  1.396
 ED5  CAP  HAP   single    0.930  0.020  1.080
 ED5  CAJ  CBG   single    1.420  0.020  1.420
 ED5  NAF  CAJ   triple    1.154  0.020  1.154
 ED5  CBI  CBA   single    1.498  0.020  1.498
 ED5  CBA  HBA   single    0.970  0.020  1.090
 ED5  CBA  HBAA  single    0.970  0.020  1.090
 ED5  NBO  CBI   aromatic  1.374  0.020  1.374
 ED5  CAS  CBI   aromatic  1.370  0.020  1.370
 ED5  NBC  CAS   aromatic  1.363  0.020  1.363
 ED5  CAS  HAS   single    0.930  0.020  1.080
 ED5  CAT  NBC   aromatic  1.308  0.020  1.308
 ED5  CAT  NBO   aromatic  1.351  0.020  1.351
 ED5  CAT  HAT   single    0.930  0.020  1.080
 ED5  NBO  CAB   single    1.445  0.020  1.445
 ED5  CAB  HAB   single    0.970  0.020  1.090
 ED5  CAB  HABA  single    0.970  0.020  1.090
 ED5  CAB  HABB  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
 ED5  NBL   CBE  OBD   111.53  3.000
 ED5  OBD   CBE  OAG   124.80  3.000
 ED5  NBL   CBE  OAG   123.65  3.000
 ED5  CBP   OBD  CBE   123.22  3.000
 ED5  CAE   CBP  CAD   109.88  3.000
 ED5  CAD   CBP  CAC   109.62  3.000
 ED5  CAE   CBP  CAC   111.77  3.000
 ED5  CAD   CBP  OBD   102.89  3.000
 ED5  CAC   CBP  OBD   111.32  3.000
 ED5  CAE   CBP  OBD   111.01  3.000
 ED5  HACB  CAC  HACA  107.64  3.000
 ED5  HACB  CAC  HAC   108.95  3.000
 ED5  HACA  CAC  HAC   107.42  3.000
 ED5  HACB  CAC  CBP   112.60  3.000
 ED5  HACA  CAC  CBP   108.99  3.000
 ED5  HAC   CAC  CBP   111.04  3.000
 ED5  HADB  CAD  HADA  107.95  3.000
 ED5  HADB  CAD  HAD   108.44  3.000
 ED5  HADA  CAD  HAD   107.92  3.000
 ED5  HADB  CAD  CBP   111.30  3.000
 ED5  HADA  CAD  CBP   109.79  3.000
 ED5  HAD   CAD  CBP   111.32  3.000
 ED5  HAEB  CAE  HAEA  107.63  3.000
 ED5  HAEB  CAE  HAE   108.81  3.000
 ED5  HAEA  CAE  HAE   107.84  3.000
 ED5  HAEB  CAE  CBP   110.95  3.000
 ED5  HAEA  CAE  CBP   109.16  3.000
 ED5  HAE   CAE  CBP   112.29  3.000
 ED5  CAW   NBL  CAX   112.10  3.000
 ED5  CAX   NBL  CBE   118.54  3.000
 ED5  CAW   NBL  CBE   122.96  3.000
 ED5  HAXA  CAX  HAX   107.16  3.000
 ED5  HAXA  CAX  CAV   109.99  3.000
 ED5  HAX   CAX  CAV   110.96  3.000
 ED5  HAXA  CAX  NBL   107.82  3.000
 ED5  HAX   CAX  NBL   110.18  3.000
 ED5  CAV   CAX  NBL   110.62  3.000
 ED5  HAVA  CAV  HAV   107.21  3.000
 ED5  HAVA  CAV  CBK   110.58  3.000
 ED5  HAV   CAV  CBK   110.29  3.000
 ED5  HAVA  CAV  CAX   108.90  3.000
 ED5  HAV   CAV  CAX   108.29  3.000
 ED5  CBK   CAV  CAX   111.45  3.000
 ED5  HAWA  CAW  HAW   107.05  3.000
 ED5  HAWA  CAW  CAU   111.43  3.000
 ED5  HAW   CAW  CAU   109.72  3.000
 ED5  HAWA  CAW  NBL   110.98  3.000
 ED5  HAW   CAW  NBL   107.52  3.000
 ED5  CAU   CAW  NBL   110.01  3.000
 ED5  HAUA  CAU  HAU   106.81  3.000
 ED5  HAUA  CAU  CBK   109.90  3.000
 ED5  HAU   CAU  CBK   110.13  3.000
 ED5  HAUA  CAU  CAW   108.87  3.000
 ED5  HAU   CAU  CAW   109.72  3.000
 ED5  CBK   CAU  CAW   111.30  3.000
 ED5  HBK   CBK  CBB   108.61  3.000
 ED5  HBK   CBK  CAU   107.44  3.000
 ED5  CBB   CBK  CAU   108.63  3.000
 ED5  HBK   CBK  CAV   107.91  3.000
 ED5  CBB   CBK  CAV   113.27  3.000
 ED5  CAU   CBK  CAV   110.80  3.000
 ED5  HBBA  CBB  HBB   105.71  3.000
 ED5  HBBA  CBB  NBN   105.64  3.000
 ED5  HBB   CBB  NBN   109.20  3.000
 ED5  HBBA  CBB  CBK   109.09  3.000
 ED5  HBB   CBB  CBK   109.81  3.000
 ED5  NBN   CBB  CBK   116.77  3.000
 ED5  CAZ   NBN  SBQ   117.95  3.000
 ED5  SBQ   NBN  CBB   118.82  3.000
 ED5  CAZ   NBN  CBB   118.91  3.000
 ED5  CBJ   SBQ  OAH   110.12  3.000
 ED5  OAH   SBQ  OAI   117.50  3.000
 ED5  CBJ   SBQ  OAI   107.30  3.000
 ED5  OAH   SBQ  NBN   106.83  3.000
 ED5  CBJ   SBQ  NBN   102.76  3.000
 ED5  OAI   SBQ  NBN   111.35  3.000
 ED5  CBF   CBJ  CAN   121.90  3.000
 ED5  CAN   CBJ  SBQ   117.11  3.000
 ED5  CBF   CBJ  SBQ   120.98  3.000
 ED5  HAN   CAN  CAL   119.74  3.000
 ED5  HAN   CAN  CBJ   120.32  3.000
 ED5  CAL   CAN  CBJ   119.94  3.000
 ED5  HAL   CAL  CAK   120.76  3.000
 ED5  HAL   CAL  CAN   119.91  3.000
 ED5  CAK   CAL  CAN   119.33  3.000
 ED5  HAK   CAK  CAM   119.59  3.000
 ED5  HAK   CAK  CAL   120.22  3.000
 ED5  CAM   CAK  CAL   120.20  3.000
 ED5  HAM   CAM  CBF   118.68  3.000
 ED5  HAM   CAM  CAK   119.31  3.000
 ED5  CBF   CAM  CAK   122.01  3.000
 ED5  CAA   CBF  CAM   119.04  3.000
 ED5  CAA   CBF  CBJ   124.34  3.000
 ED5  CAM   CBF  CBJ   116.62  3.000
 ED5  HAAB  CAA  HAAA  107.82  3.000
 ED5  HAAB  CAA  HAA   107.25  3.000
 ED5  HAAA  CAA  HAA   107.89  3.000
 ED5  HAAB  CAA  CBF   111.02  3.000
 ED5  HAAA  CAA  CBF   110.03  3.000
 ED5  HAA   CAA  CBF   112.65  3.000
 ED5  HAZA  CAZ  HAZ   105.50  3.000
 ED5  HAZA  CAZ  CAY   109.83  3.000
 ED5  HAZ   CAZ  CAY   110.52  3.000
 ED5  HAZA  CAZ  NBN   110.22  3.000
 ED5  HAZ   CAZ  NBN   110.13  3.000
 ED5  CAY   CAZ  NBN   110.53  3.000
 ED5  HAYA  CAY  HAY   105.37  3.000
 ED5  HAYA  CAY  NBM   107.64  3.000
 ED5  HAY   CAY  NBM   110.54  3.000
 ED5  HAYA  CAY  CAZ   110.07  3.000
 ED5  HAY   CAY  CAZ   109.86  3.000
 ED5  NBM   CAY  CAZ   113.05  3.000
 ED5  CBA   NBM  CBH   121.68  3.000
 ED5  CBH   NBM  CAY   121.08  3.000
 ED5  CBA   NBM  CAY   116.23  3.000
 ED5  CAR   CBH  CAQ   116.91  3.000
 ED5  CAR   CBH  NBM   121.89  3.000
 ED5  CAQ   CBH  NBM   121.19  3.000
 ED5  HAQ   CAQ  CAO   117.39  3.000
 ED5  HAQ   CAQ  CBH   121.20  3.000
 ED5  CAO   CAQ  CBH   121.41  3.000
 ED5  HAO   CAO  CBG   120.00  3.000
 ED5  HAO   CAO  CAQ   119.15  3.000
 ED5  CBG   CAO  CAQ   120.85  3.000
 ED5  HAR   CAR  CAP   117.31  3.000
 ED5  HAR   CAR  CBH   121.30  3.000
 ED5  CAP   CAR  CBH   121.39  3.000
 ED5  HAP   CAP  CBG   120.08  3.000
 ED5  HAP   CAP  CAR   119.06  3.000
 ED5  CBG   CAP  CAR   120.86  3.000
 ED5  CAJ   CBG  CAP   120.76  3.000
 ED5  CAJ   CBG  CAO   120.67  3.000
 ED5  CAP   CBG  CAO   118.57  3.000
 ED5  NAF   CAJ  CBG   180.00  3.000
 ED5  HBAA  CBA  HBA   104.55  3.000
 ED5  HBAA  CBA  CBI   110.40  3.000
 ED5  HBA   CBA  CBI   110.67  3.000
 ED5  HBAA  CBA  NBM   107.22  3.000
 ED5  HBA   CBA  NBM   109.62  3.000
 ED5  CBI   CBA  NBM   113.92  3.000
 ED5  NBO   CBI  CAS   104.80  3.000
 ED5  CAS   CBI  CBA   131.42  3.000
 ED5  NBO   CBI  CBA   123.67  3.000
 ED5  HAS   CAS  NBC   121.71  3.000
 ED5  HAS   CAS  CBI   127.57  3.000
 ED5  NBC   CAS  CBI   110.72  3.000
 ED5  CAT   NBC  CAS   105.31  3.000
 ED5  HAT   CAT  NBO   121.75  3.000
 ED5  HAT   CAT  NBC   126.27  3.000
 ED5  NBO   CAT  NBC   111.98  3.000
 ED5  CAB   NBO  CAT   125.31  3.000
 ED5  CAB   NBO  CBI   127.45  3.000
 ED5  CAT   NBO  CBI   107.20  3.000
 ED5  HABB  CAB  HABA  108.16  3.000
 ED5  HABB  CAB  HAB   108.54  3.000
 ED5  HABA  CAB  HAB   108.74  3.000
 ED5  HABB  CAB  NBO   108.65  3.000
 ED5  HABA  CAB  NBO   111.42  3.000
 ED5  HAB   CAB  NBO   111.25  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
 ED5  CONST_01  CAK  CAM  CBF  CBJ     0.00   0.0  0
 ED5  CONST_02  CAK  CAL  CAN  CBJ     0.00   0.0  0
 ED5  CONST_03  CAM  CBF  CBJ  CAN     0.00   0.0  0
 ED5  CONST_04  CAM  CAK  CAL  CAN     0.00   0.0  0
 ED5  CONST_05  CBF  CBJ  CAN  CAL     0.00   0.0  0
 ED5  CONST_06  CBF  CAM  CAK  CAL     0.00   0.0  0
 ED5  CONST_07  CBG  CAO  CAQ  CBH     0.00   0.0  0
 ED5  CONST_08  CBG  CAP  CAR  CBH     0.00   0.0  0
 ED5  CONST_09  CAP  CAR  CBH  CAQ     0.00   0.0  0
 ED5  CONST_10  CAP  CBG  CAO  CAQ     0.00   0.0  0
 ED5  CONST_11  CAR  CBH  CAQ  CAO     0.00   0.0  0
 ED5  CONST_12  CAR  CAP  CBG  CAO     0.00   0.0  0
 ED5  CONST_13  NBC  CAT  NBO  CBI     0.00   0.0  0
 ED5  CONST_14  CAT  NBC  CAS  CBI     0.00   0.0  0
 ED5  CONST_15  CAT  NBO  CBI  CAS     0.00   0.0  0
 ED5  CONST_16  NBO  CAT  NBC  CAS     0.00   0.0  0
 ED5  CONST_17  NBO  CBI  CAS  NBC     0.00   0.0  0
 ED5  CONST_18  CAM  CBF  CBJ  SBQ   180.00   0.0  0
 ED5  CONST_19  CAL  CAN  CBJ  SBQ   180.00   0.0  0
 ED5  CONST_20  CAA  CBF  CBJ  CAN   180.00   0.0  0
 ED5  CONST_21  CAA  CBF  CAM  CAK   180.00   0.0  0
 ED5  CONST_22  CAO  CAQ  CBH  NBM   180.00   0.0  0
 ED5  CONST_23  CAP  CAR  CBH  NBM   180.00   0.0  0
 ED5  CONST_24  CAJ  CBG  CAO  CAQ   180.00   0.0  0
 ED5  CONST_25  CAJ  CBG  CAP  CAR   180.00   0.0  0
 ED5  CONST_26  CAT  NBO  CBI  CBA   180.00   0.0  0
 ED5  CONST_27  NBC  CAS  CBI  CBA   180.00   0.0  0
 ED5  CONST_28  CAB  NBO  CBI  CAS   180.00   0.0  0
 ED5  CONST_29  CAB  NBO  CAT  NBC   180.00   0.0  0
 ED5  CONST_30  HAM  CAM  CBF  CBJ   180.00   0.0  0
 ED5  CONST_31  HAL  CAL  CAN  CBJ   180.00   0.0  0
 ED5  CONST_32  HAK  CAK  CAL  CAN   180.00   0.0  0
 ED5  CONST_33  HAN  CAN  CAL  CAK   180.00   0.0  0
 ED5  CONST_34  HAO  CAO  CAQ  CBH   180.00   0.0  0
 ED5  CONST_35  HAP  CAP  CAR  CBH   180.00   0.0  0
 ED5  CONST_36  HAR  CAR  CBH  CAQ   180.00   0.0  0
 ED5  CONST_37  HAQ  CAQ  CBH  CAR   180.00   0.0  0
 ED5  CONST_38  HAT  CAT  NBO  CBI   180.00   0.0  0
 ED5  CONST_39  HAS  CAS  NBC  CAT   180.00   0.0  0
 ED5  CONST_40  CAQ  CBH  NBM  CAY     0.00   0.0  0
 ED5  CONST_41  CAR  CBH  NBM  CAY   180.00   0.0  0
 ED5  CONST_42  CBA  NBM  CBH  CAQ   180.00   0.0  0
 ED5  CONST_43  CBA  NBM  CBH  CAR     0.00   0.0  0
 ED5  Var_01    CBK  CAU  CAW  NBL    56.00  30.0  1
 ED5  Var_02    CBK  CAV  CAX  NBL   -54.75  30.0  1
 ED5  Var_03    CAU  CAW  NBL  CAX   -61.38  30.0  1
 ED5  Var_04    CAW  NBL  CAX  CAV    60.84  30.0  1
 ED5  Var_05    CBF  CBJ  SBQ  NBN   -65.21  30.0  2
 ED5  Var_06    NBO  CBI  CBA  NBM  -112.33  30.0  2
 ED5  Var_07    CBI  CBA  NBM  CBH   -87.44  30.0  2
 ED5  Var_08    HAA  CAA  CBF  CBJ    47.61  30.0  2
 ED5  Var_09    HAB  CAB  NBO  CBI   -63.50  30.0  2
 ED5  Var_10    NBL  CBE  OBD  CBP   179.57  30.0  3
 ED5  Var_11    CAZ  NBN  CBB  CBK   -91.91  30.0  3
 ED5  Var_12    CBJ  SBQ  NBN  CBB   143.50  30.0  3
 ED5  Var_13    CBH  NBM  CAY  CAZ    78.01  30.0  2
 ED5  Var_14    CAE  CBP  OBD  CBE   -64.20  30.0  3
 ED5  Var_15    CAY  CAZ  NBN  CBB   -80.44  30.0  3
 ED5  Var_16    NBM  CAY  CAZ  NBN   178.50  30.0  1
 ED5  Var_17    HAE  CAE  CBP  OBD    68.15  30.0  3
 ED5  Var_18    HAC  CAC  CBP  OBD    51.74  30.0  3
 ED5  Var_19    HAD  CAD  CBP  OBD    61.01  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
 ED5  chir_01  CBK  CAV  CAU  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
 ED5  plan-1  CBA  0.020
 ED5  plan-1  CBI  0.020
 ED5  plan-1  CAS  0.020
 ED5  plan-1  NBC  0.020
 ED5  plan-1  CAT  0.020
 ED5  plan-1  NBO  0.020
 ED5  plan-1  CAB  0.020
 ED5  plan-1  HAS  0.020
 ED5  plan-1  HAT  0.020
 ED5  plan-2  SBQ  0.020
 ED5  plan-2  CBJ  0.020
 ED5  plan-2  CAN  0.020
 ED5  plan-2  CAL  0.020
 ED5  plan-2  CAK  0.020
 ED5  plan-2  CAM  0.020
 ED5  plan-2  CBF  0.020
 ED5  plan-2  CAA  0.020
 ED5  plan-2  HAN  0.020
 ED5  plan-2  HAL  0.020
 ED5  plan-2  HAK  0.020
 ED5  plan-2  HAM  0.020
 ED5  plan-3  NBM  0.020
 ED5  plan-3  CBH  0.020
 ED5  plan-3  CAQ  0.020
 ED5  plan-3  CAO  0.020
 ED5  plan-3  CAR  0.020
 ED5  plan-3  CAP  0.020
 ED5  plan-3  CBG  0.020
 ED5  plan-3  CAJ  0.020
 ED5  plan-3  NAF  0.020
 ED5  plan-3  HAQ  0.020
 ED5  plan-3  HAO  0.020
 ED5  plan-3  HAR  0.020
 ED5  plan-3  HAP  0.020
 ED5  plan-4  CAY  0.020
 ED5  plan-4  NBM  0.020
 ED5  plan-4  CBH  0.020
 ED5  plan-4  CBA  0.020
 ED5  plan-5  OAG  0.020
 ED5  plan-5  CBE  0.020
 ED5  plan-5  OBD  0.020
 ED5  plan-5  NBL  0.020

