# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:20:26 2020
#   Inital geometry file: a 244 line input string
#   Ligand name: 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)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
 ED1  ED1  '3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid'  ligand  100  53  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ED1
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
 ED1  NAE   N  NS     0  -0.271   -6.5554  -4.3011   2.9074
 ED1  CAK   C  CSP    0   0.039   -5.5337  -4.0093   2.4560
 ED1  CBN   C  C      0  -0.041   -4.2782  -3.6481   1.9010
 ED1  CAQ   C  C1     0  -0.224   -4.1725  -2.5786   1.0104
 ED1  CAU   C  C1     0  -0.339   -2.9553  -2.2234   0.4754
 ED1  CAR   C  C1     0  -0.223   -3.1190  -4.3521   2.2340
 ED1  CAV   C  C1     0  -0.343   -1.8995  -4.0014   1.7019
 ED1  CBQ   C  C      0   0.427   -1.7698  -2.9218   0.8009
 ED1  NBW   N  NT     0  -0.510   -0.5741  -2.5684   0.2453
 ED1  CBH   C  CH2    0  -0.436    0.7046  -3.1457   0.6429
 ED1  CBR   C  CR5    0   0.303    1.4599  -3.7103  -0.5085
 ED1  NBY   N  NR5    0  -0.437    1.0640  -4.8113  -1.2232
 ED1  CAA   C  CH3    0  -0.534   -0.1134  -5.6161  -0.9928
 ED1  CAX   C  CR15   0   0.083    1.9866  -5.0047  -2.1882
 ED1  NBJ   N  N      0  -0.444    2.9421  -4.1114  -2.1465
 ED1  CAW   C  CR15   0  -0.226    2.6203  -3.2957  -1.1038
 ED1  CBF   C  CH2    0  -0.359   -0.4529  -1.3917  -0.5863
 ED1  CBG   C  CH2    0  -0.325   -0.3858  -0.1199   0.2630
 ED1  NBX   N  N      0  -0.592   -0.2918   1.0961  -0.5320
 ED1  CBI   C  CH2    0  -0.292   -1.4765   1.5802  -1.2363
 ED1  CBU   C  CH1    0  -0.236   -2.2955   2.6295  -0.4904
 ED1  CBB   C  CH2    0  -0.433   -2.7177   2.1818   0.9082
 ED1  CBD   C  CH2    0  -0.316   -3.6592   3.1923   1.5535
 ED1  NBV   N  NT     0  -0.475   -4.8091   3.4345   0.7011
 ED1  CBM   C  C      0   0.766   -5.9673   2.7680   0.9450
 ED1  OBK   O  O2     0  -0.497   -6.8270   2.9002  -0.0606
 ED1  CBZ   C  CT     0   0.198   -8.1567   2.3205  -0.0485
 ED1  CAB   C  CH3    0  -0.670   -8.0908   0.7993   0.0164
 ED1  CAD   C  CH3    0  -0.674   -9.0002   2.9053   1.0778
 ED1  CAC   C  CH3    0  -0.656   -8.7234   2.7532  -1.3957
 ED1  OAG   O  O      0  -0.524   -6.1880   2.1527   1.9709
 ED1  CBE   C  CH2    0  -0.323   -4.4358   3.9606  -0.6019
 ED1  CBC   C  CH2    0  -0.428   -3.5220   2.9856  -1.3329
 ED1  SCA   S  S      0   1.373    1.1354   1.8948  -0.6131
 ED1  OAI   O  OS     0  -0.650    0.8775   3.1626  -1.2819
 ED1  OAH   O  OS     0  -0.635    1.7361   1.8918   0.7090
 ED1  CBT   C  CR6    0  -0.262    2.1671   0.9119  -1.6925
 ED1  CAT   C  CR16   0  -0.228    1.5345   0.2501  -2.7408
 ED1  CAM   C  CR16   0  -0.242    2.2561  -0.5666  -3.5919
 ED1  CAL   C  CR16   0  -0.212    3.6204  -0.7192  -3.3964
 ED1  CAS   C  CR16   0  -0.293    4.2528  -0.0253  -2.3798
 ED1  CBS   C  CR6    0   0.117    3.5514   0.8185  -1.5147
 ED1  CBP   C  CR6    0   0.081    4.3395   1.5827  -0.5212
 ED1  CAY   C  CR16   0  -0.359    5.1892   0.9074   0.3489
 ED1  CAP   C  CR16   0  -0.312    4.3248   2.9757  -0.5128
 ED1  CAN   C  CR16   0  -0.230    5.1424   3.6676   0.3663
 ED1  CAO   C  CR16   0  -0.322    5.9810   2.9809   1.2347
 ED1  CBO   C  CR6    0   0.150    6.0191   1.5891   1.2354
 ED1  CBA   C  CH2    0  -0.503    6.9843   0.8352   2.1061
 ED1  CAZ   C  CH2    0  -0.577    8.2942   0.5723   1.3656
 ED1  CBL   C  C      0   0.415    9.3600  -0.2156   2.1481
 ED1  OAF   O  O      0  -0.606    9.0829  -0.5766   3.3083
 ED1  OAJ   O  OC    -1  -0.630   10.4296  -0.4278   1.5395
 ED1  HAQ   H  H      0   0.268   -5.0533  -2.0153   0.7316
 ED1  HAU   H  H      0   0.264   -2.9445  -1.3908  -0.2114
 ED1  HAR   H  H      0   0.278   -3.1699  -5.1859   2.9213
 ED1  HAV   H  H      0   0.274   -1.0450  -4.5866   2.0051
 ED1  HBH   H  HCH2   0   0.284    1.3286  -2.3769   1.1090
 ED1  HBHA  H  HCH2   0   0.293    0.5562  -3.8981   1.4127
 ED1  HAA   H  HCH3   0   0.262   -1.0197  -5.0277  -1.1222
 ED1  HAAA  H  HCH3   0   0.275   -0.1268  -6.4371  -1.7045
 ED1  HAAB  H  HCH3   0   0.258   -0.1042  -6.0340   0.0127
 ED1  HAX   H  HCR5   0   0.278    1.9077  -5.8189  -2.8934
 ED1  HAW   H  HCR5   0   0.249    3.2282  -2.4457  -0.8279
 ED1  HBF   H  HCH2   0   0.290    0.4544  -1.4936  -1.1818
 ED1  HBFA  H  HCH2   0   0.271   -1.2658  -1.3440  -1.3127
 ED1  HBG   H  HCH2   0   0.274   -1.2673  -0.0518   0.9023
 ED1  HBGA  H  HCH2   0   0.281    0.4637  -0.1799   0.9433
 ED1  HBI   H  HCH2   0   0.271   -1.2011   1.9692  -2.2173
 ED1  HBIA  H  HCH2   0   0.251   -2.1010   0.7039  -1.4327
 ED1  HBU   H  HCH1   0   0.237   -1.6805   3.5309  -0.3892
 ED1  HBB   H  HCH2   0   0.209   -3.2304   1.2136   0.8549
 ED1  HBBA  H  HCH2   0   0.248   -1.8449   2.0535   1.5525
 ED1  HBD   H  HCH2   0   0.266   -3.9862   2.8494   2.5312
 ED1  HBDA  H  HCH2   0   0.242   -3.1391   4.1433   1.7018
 ED1  HAB   H  HCH3   0   0.245   -7.7586   0.4359   0.9859
 ED1  HABA  H  HCH3   0   0.233   -9.0840   0.3891  -0.1720
 ED1  HABB  H  HCH3   0   0.233   -7.4232   0.4068  -0.7526
 ED1  HAD   H  HCH3   0   0.234   -8.9661   3.9960   1.0626
 ED1  HADA  H  HCH3   0   0.233  -10.0404   2.6083   0.9389
 ED1  HADB  H  HCH3   0   0.246   -8.6832   2.5592   2.0585
 ED1  HAC   H  HCH3   0   0.236   -8.1374   2.3454  -2.2209
 ED1  HACA  H  HCH3   0   0.229   -9.7464   2.3936  -1.5024
 ED1  HACB  H  HCH3   0   0.236   -8.7400   3.8402  -1.4883
 ED1  HBE   H  HCH2   0   0.270   -5.3169   4.1901  -1.1928
 ED1  HBEA  H  HCH2   0   0.241   -3.9084   4.9055  -0.4393
 ED1  HBC   H  HCH2   0   0.244   -3.2120   3.4288  -2.2829
 ED1  HBCA  H  HCH2   0   0.223   -4.0843   2.0765  -1.5767
 ED1  HAT   H  HCR6   0   0.296    0.4672   0.3435  -2.8901
 ED1  HAM   H  HCR6   0   0.271    1.7503  -1.0867  -4.3935
 ED1  HAL   H  HCR6   0   0.270    4.1965  -1.3675  -4.0423
 ED1  HAS   H  HCR6   0   0.268    5.3243  -0.1175  -2.2562
 ED1  HAY   H  HCR6   0   0.243    5.2039  -0.1775   0.3407
 ED1  HAP   H  HCR6   0   0.249    3.6900   3.5198  -1.2005
 ED1  HAN   H  HCR6   0   0.253    5.1313   4.7501   0.3701
 ED1  HAO   H  HCR6   0   0.245    6.6192   3.5341   1.9142
 ED1  HBA   H  HCH2   0   0.230    7.1842   1.4007   3.0184
 ED1  HBAA  H  HCH2   0   0.230    6.5410  -0.1135   2.4154
 ED1  HAZ   H  HCH2   0   0.229    8.0830   0.0368   0.4333
 ED1  HAZA  H  HCH2   0   0.229    8.7309   1.5262   1.0495

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
 ED1  NAE  CAK   triple    1.154  0.020  1.154
 ED1  CAK  CBN   single    1.419  0.020  1.419
 ED1  CAR  CBN   aromatic  1.397  0.020  1.397
 ED1  CBN  CAQ   aromatic  1.396  0.020  1.396
 ED1  CAQ  CAU   aromatic  1.376  0.020  1.376
 ED1  CAQ  HAQ   single    0.930  0.020  1.080
 ED1  CBQ  CAU   aromatic  1.414  0.020  1.414
 ED1  CAU  HAU   single    0.930  0.020  1.080
 ED1  CAR  CAV   aromatic  1.376  0.020  1.376
 ED1  CAR  HAR   single    0.930  0.020  1.080
 ED1  CAV  CBQ   aromatic  1.412  0.020  1.412
 ED1  CAV  HAV   single    0.930  0.020  1.080
 ED1  CBQ  NBW   single    1.365  0.020  1.365
 ED1  CBH  NBW   single    1.458  0.020  1.458
 ED1  NBW  CBF   single    1.446  0.020  1.446
 ED1  CBR  CBH   single    1.488  0.020  1.488
 ED1  CBH  HBH   single    0.970  0.020  1.090
 ED1  CBH  HBHA  single    0.970  0.020  1.090
 ED1  CAW  CBR   aromatic  1.368  0.020  1.368
 ED1  NBY  CBR   aromatic  1.371  0.020  1.371
 ED1  CAX  NBY   aromatic  1.349  0.020  1.349
 ED1  NBY  CAA   single    1.445  0.020  1.445
 ED1  CAA  HAA   single    0.970  0.020  1.090
 ED1  CAA  HAAA  single    0.970  0.020  1.090
 ED1  CAA  HAAB  single    0.970  0.020  1.090
 ED1  NBJ  CAX   aromatic  1.309  0.020  1.309
 ED1  CAX  HAX   single    0.930  0.020  1.080
 ED1  NBJ  CAW   aromatic  1.362  0.020  1.362
 ED1  CAW  HAW   single    0.930  0.020  1.080
 ED1  CBG  CBF   single    1.531  0.020  1.531
 ED1  CBF  HBF   single    0.970  0.020  1.090
 ED1  CBF  HBFA  single    0.970  0.020  1.090
 ED1  CBG  NBX   single    1.456  0.020  1.456
 ED1  CBG  HBG   single    0.970  0.020  1.090
 ED1  CBG  HBGA  single    0.970  0.020  1.090
 ED1  NBX  CBI   single    1.461  0.020  1.461
 ED1  NBX  SCA   single    1.637  0.020  1.637
 ED1  CBI  CBU   single    1.526  0.020  1.526
 ED1  CBI  HBI   single    0.970  0.020  1.090
 ED1  CBI  HBIA  single    0.970  0.020  1.090
 ED1  CBB  CBU   single    1.528  0.020  1.528
 ED1  CBU  CBC   single    1.530  0.020  1.530
 ED1  CBU  HBU   single    0.970  0.020  1.090
 ED1  CBB  CBD   single    1.524  0.020  1.524
 ED1  CBB  HBB   single    0.970  0.020  1.090
 ED1  CBB  HBBA  single    0.970  0.020  1.090
 ED1  CBD  NBV   single    1.452  0.020  1.452
 ED1  CBD  HBD   single    0.970  0.020  1.090
 ED1  CBD  HBDA  single    0.970  0.020  1.090
 ED1  CBM  NBV   single    1.358  0.020  1.358
 ED1  NBV  CBE   single    1.454  0.020  1.454
 ED1  OAG  CBM   double    1.216  0.020  1.216
 ED1  CBM  OBK   single    1.330  0.020  1.330
 ED1  CBZ  OBK   single    1.451  0.020  1.451
 ED1  CAB  CBZ   single    1.524  0.020  1.524
 ED1  CAC  CBZ   single    1.524  0.020  1.524
 ED1  CBZ  CAD   single    1.524  0.020  1.524
 ED1  CAB  HAB   single    0.970  0.020  1.090
 ED1  CAB  HABA  single    0.970  0.020  1.090
 ED1  CAB  HABB  single    0.970  0.020  1.090
 ED1  CAD  HAD   single    0.970  0.020  1.090
 ED1  CAD  HADA  single    0.970  0.020  1.090
 ED1  CAD  HADB  single    0.970  0.020  1.090
 ED1  CAC  HAC   single    0.970  0.020  1.090
 ED1  CAC  HACA  single    0.970  0.020  1.090
 ED1  CAC  HACB  single    0.970  0.020  1.090
 ED1  CBC  CBE   single    1.523  0.020  1.523
 ED1  CBE  HBE   single    0.970  0.020  1.090
 ED1  CBE  HBEA  single    0.970  0.020  1.090
 ED1  CBC  HBC   single    0.970  0.020  1.090
 ED1  CBC  HBCA  single    0.970  0.020  1.090
 ED1  CBT  SCA   single    1.788  0.020  1.788
 ED1  SCA  OAH   double    1.452  0.020  1.452
 ED1  SCA  OAI   double    1.456  0.020  1.456
 ED1  CAT  CBT   aromatic  1.392  0.020  1.392
 ED1  CBT  CBS   aromatic  1.399  0.020  1.399
 ED1  CAM  CAT   aromatic  1.383  0.020  1.383
 ED1  CAT  HAT   single    0.930  0.020  1.080
 ED1  CAM  CAL   aromatic  1.387  0.020  1.387
 ED1  CAM  HAM   single    0.930  0.020  1.080
 ED1  CAL  CAS   aromatic  1.384  0.020  1.384
 ED1  CAL  HAL   single    0.930  0.020  1.080
 ED1  CAS  CBS   aromatic  1.397  0.020  1.397
 ED1  CAS  HAS   single    0.930  0.020  1.080
 ED1  CBS  CBP   single    1.481  0.020  1.481
 ED1  CBP  CAP   aromatic  1.393  0.020  1.393
 ED1  CBP  CAY   aromatic  1.391  0.020  1.391
 ED1  CAY  CBO   aromatic  1.393  0.020  1.393
 ED1  CAY  HAY   single    0.930  0.020  1.080
 ED1  CAP  CAN   aromatic  1.386  0.020  1.386
 ED1  CAP  HAP   single    0.930  0.020  1.080
 ED1  CAN  CAO   aromatic  1.389  0.020  1.389
 ED1  CAN  HAN   single    0.930  0.020  1.080
 ED1  CBO  CAO   aromatic  1.392  0.020  1.392
 ED1  CAO  HAO   single    0.930  0.020  1.080
 ED1  CBO  CBA   single    1.503  0.020  1.503
 ED1  CBA  CAZ   single    1.528  0.020  1.528
 ED1  CBA  HBA   single    0.970  0.020  1.090
 ED1  CBA  HBAA  single    0.970  0.020  1.090
 ED1  CAZ  CBL   single    1.539  0.020  1.539
 ED1  CAZ  HAZ   single    0.970  0.020  1.090
 ED1  CAZ  HAZA  single    0.970  0.020  1.090
 ED1  CBL  OAF   deloc     1.246  0.020  1.246
 ED1  CBL  OAJ   deloc     1.249  0.020  1.249

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
 ED1  CBN   CAK  NAE   180.00  3.000
 ED1  CAR   CBN  CAQ   118.39  3.000
 ED1  CAQ   CBN  CAK   120.77  3.000
 ED1  CAR   CBN  CAK   120.84  3.000
 ED1  HAQ   CAQ  CAU   119.04  3.000
 ED1  HAQ   CAQ  CBN   120.11  3.000
 ED1  CAU   CAQ  CBN   120.85  3.000
 ED1  HAU   CAU  CBQ   121.28  3.000
 ED1  HAU   CAU  CAQ   117.08  3.000
 ED1  CBQ   CAU  CAQ   121.64  3.000
 ED1  HAR   CAR  CAV   118.94  3.000
 ED1  HAR   CAR  CBN   120.07  3.000
 ED1  CAV   CAR  CBN   121.00  3.000
 ED1  HAV   CAV  CBQ   121.41  3.000
 ED1  HAV   CAV  CAR   117.06  3.000
 ED1  CBQ   CAV  CAR   121.53  3.000
 ED1  NBW   CBQ  CAV   122.55  3.000
 ED1  NBW   CBQ  CAU   120.85  3.000
 ED1  CAV   CBQ  CAU   116.59  3.000
 ED1  CBF   NBW  CBH   113.92  3.000
 ED1  CBF   NBW  CBQ   121.21  3.000
 ED1  CBH   NBW  CBQ   123.69  3.000
 ED1  HBHA  CBH  HBH   105.22  3.000
 ED1  HBHA  CBH  CBR   110.78  3.000
 ED1  HBH   CBH  CBR   107.86  3.000
 ED1  HBHA  CBH  NBW   110.33  3.000
 ED1  HBH   CBH  NBW   109.75  3.000
 ED1  CBR   CBH  NBW   112.60  3.000
 ED1  CAW   CBR  NBY   105.15  3.000
 ED1  NBY   CBR  CBH   124.15  3.000
 ED1  CAW   CBR  CBH   130.69  3.000
 ED1  CAX   NBY  CAA   126.27  3.000
 ED1  CAA   NBY  CBR   126.84  3.000
 ED1  CAX   NBY  CBR   106.89  3.000
 ED1  HAAB  CAA  HAAA  108.36  3.000
 ED1  HAAB  CAA  HAA   108.93  3.000
 ED1  HAAA  CAA  HAA   108.68  3.000
 ED1  HAAB  CAA  NBY   110.75  3.000
 ED1  HAAA  CAA  NBY   109.06  3.000
 ED1  HAA   CAA  NBY   111.01  3.000
 ED1  HAX   CAX  NBJ   126.07  3.000
 ED1  HAX   CAX  NBY   121.68  3.000
 ED1  NBJ   CAX  NBY   112.25  3.000
 ED1  CAW   NBJ  CAX   105.11  3.000
 ED1  HAW   CAW  NBJ   122.24  3.000
 ED1  HAW   CAW  CBR   127.16  3.000
 ED1  NBJ   CAW  CBR   110.60  3.000
 ED1  HBFA  CBF  HBF   105.10  3.000
 ED1  HBFA  CBF  CBG   111.44  3.000
 ED1  HBF   CBF  CBG   110.14  3.000
 ED1  HBFA  CBF  NBW   110.85  3.000
 ED1  HBF   CBF  NBW   107.93  3.000
 ED1  CBG   CBF  NBW   111.14  3.000
 ED1  HBGA  CBG  HBG   105.51  3.000
 ED1  HBGA  CBG  NBX   109.66  3.000
 ED1  HBG   CBG  NBX   108.67  3.000
 ED1  HBGA  CBG  CBF   109.55  3.000
 ED1  HBG   CBG  CBF   109.97  3.000
 ED1  NBX   CBG  CBF   113.19  3.000
 ED1  SCA   NBX  CBI   121.42  3.000
 ED1  SCA   NBX  CBG   119.39  3.000
 ED1  CBI   NBX  CBG   119.19  3.000
 ED1  HBIA  CBI  HBI   105.57  3.000
 ED1  HBIA  CBI  CBU   109.41  3.000
 ED1  HBI   CBI  CBU   109.27  3.000
 ED1  HBIA  CBI  NBX   106.51  3.000
 ED1  HBI   CBI  NBX   110.31  3.000
 ED1  CBU   CBI  NBX   115.31  3.000
 ED1  HBU   CBU  CBC   108.02  3.000
 ED1  HBU   CBU  CBB   108.15  3.000
 ED1  CBC   CBU  CBB   110.53  3.000
 ED1  HBU   CBU  CBI   108.04  3.000
 ED1  CBC   CBU  CBI   108.73  3.000
 ED1  CBB   CBU  CBI   113.22  3.000
 ED1  HBBA  CBB  HBB   107.37  3.000
 ED1  HBBA  CBB  CBD   108.76  3.000
 ED1  HBB   CBB  CBD   108.48  3.000
 ED1  HBBA  CBB  CBU   110.70  3.000
 ED1  HBB   CBB  CBU   110.08  3.000
 ED1  CBD   CBB  CBU   111.34  3.000
 ED1  HBDA  CBD  HBD   107.19  3.000
 ED1  HBDA  CBD  NBV   108.12  3.000
 ED1  HBD   CBD  NBV   110.04  3.000
 ED1  HBDA  CBD  CBB   109.88  3.000
 ED1  HBD   CBD  CBB   110.95  3.000
 ED1  NBV   CBD  CBB   110.56  3.000
 ED1  CBE   NBV  CBM   123.87  3.000
 ED1  CBE   NBV  CBD   112.53  3.000
 ED1  CBM   NBV  CBD   119.21  3.000
 ED1  OAG   CBM  OBK   124.81  3.000
 ED1  OBK   CBM  NBV   111.51  3.000
 ED1  OAG   CBM  NBV   123.66  3.000
 ED1  CBZ   OBK  CBM   123.14  3.000
 ED1  CAC   CBZ  CAD   109.79  3.000
 ED1  CAD   CBZ  CAB   112.05  3.000
 ED1  CAC   CBZ  CAB   109.70  3.000
 ED1  CAD   CBZ  OBK   111.11  3.000
 ED1  CAC   CBZ  OBK   102.71  3.000
 ED1  CAB   CBZ  OBK   111.07  3.000
 ED1  HABB  CAB  HABA  107.46  3.000
 ED1  HABB  CAB  HAB   108.73  3.000
 ED1  HABA  CAB  HAB   107.85  3.000
 ED1  HABB  CAB  CBZ   110.82  3.000
 ED1  HABA  CAB  CBZ   109.18  3.000
 ED1  HAB   CAB  CBZ   112.63  3.000
 ED1  HADB  CAD  HADA  107.83  3.000
 ED1  HADB  CAD  HAD   108.76  3.000
 ED1  HADA  CAD  HAD   107.47  3.000
 ED1  HADB  CAD  CBZ   112.53  3.000
 ED1  HADA  CAD  CBZ   109.22  3.000
 ED1  HAD   CAD  CBZ   110.85  3.000
 ED1  HACB  CAC  HACA  107.83  3.000
 ED1  HACB  CAC  HAC   108.44  3.000
 ED1  HACA  CAC  HAC   107.87  3.000
 ED1  HACB  CAC  CBZ   111.31  3.000
 ED1  HACA  CAC  CBZ   110.00  3.000
 ED1  HAC   CAC  CBZ   111.27  3.000
 ED1  HBEA  CBE  HBE   106.83  3.000
 ED1  HBEA  CBE  CBC   109.57  3.000
 ED1  HBE   CBE  CBC   111.17  3.000
 ED1  HBEA  CBE  NBV   107.64  3.000
 ED1  HBE   CBE  NBV   110.85  3.000
 ED1  CBC   CBE  NBV   110.64  3.000
 ED1  HBCA  CBC  HBC   106.76  3.000
 ED1  HBCA  CBC  CBE   109.26  3.000
 ED1  HBC   CBC  CBE   109.12  3.000
 ED1  HBCA  CBC  CBU   109.91  3.000
 ED1  HBC   CBC  CBU   110.22  3.000
 ED1  CBE   CBC  CBU   111.45  3.000
 ED1  CBT   SCA  OAH   108.05  3.000
 ED1  OAH   SCA  OAI   119.55  3.000
 ED1  CBT   SCA  OAI   107.67  3.000
 ED1  OAI   SCA  NBX   107.04  3.000
 ED1  OAH   SCA  NBX   108.32  3.000
 ED1  CBT   SCA  NBX   105.35  3.000
 ED1  CBS   CBT  CAT   120.92  3.000
 ED1  CBS   CBT  SCA   122.08  3.000
 ED1  CAT   CBT  SCA   116.99  3.000
 ED1  HAT   CAT  CAM   118.75  3.000
 ED1  HAT   CAT  CBT   120.75  3.000
 ED1  CAM   CAT  CBT   120.48  3.000
 ED1  HAM   CAM  CAL   120.79  3.000
 ED1  HAM   CAM  CAT   119.76  3.000
 ED1  CAL   CAM  CAT   119.45  3.000
 ED1  HAL   CAL  CAS   119.74  3.000
 ED1  HAL   CAL  CAM   120.38  3.000
 ED1  CAS   CAL  CAM   119.87  3.000
 ED1  HAS   CAS  CBS   118.53  3.000
 ED1  HAS   CAS  CAL   119.57  3.000
 ED1  CBS   CAS  CAL   121.89  3.000
 ED1  CBP   CBS  CAS   117.39  3.000
 ED1  CBP   CBS  CBT   125.28  3.000
 ED1  CAS   CBS  CBT   117.29  3.000
 ED1  CAP   CBP  CAY   119.21  3.000
 ED1  CAY   CBP  CBS   119.62  3.000
 ED1  CAP   CBP  CBS   120.97  3.000
 ED1  HAY   CAY  CBO   119.09  3.000
 ED1  HAY   CAY  CBP   119.27  3.000
 ED1  CBO   CAY  CBP   121.64  3.000
 ED1  HAP   CAP  CAN   119.87  3.000
 ED1  HAP   CAP  CBP   120.33  3.000
 ED1  CAN   CAP  CBP   119.80  3.000
 ED1  HAN   CAN  CAO   119.89  3.000
 ED1  HAN   CAN  CAP   119.71  3.000
 ED1  CAO   CAN  CAP   120.40  3.000
 ED1  HAO   CAO  CBO   119.58  3.000
 ED1  HAO   CAO  CAN   119.68  3.000
 ED1  CBO   CAO  CAN   120.73  3.000
 ED1  CBA   CBO  CAO   121.29  3.000
 ED1  CBA   CBO  CAY   120.40  3.000
 ED1  CAO   CBO  CAY   118.21  3.000
 ED1  HBAA  CBA  HBA   106.72  3.000
 ED1  HBAA  CBA  CAZ   109.63  3.000
 ED1  HBA   CBA  CAZ   109.71  3.000
 ED1  HBAA  CBA  CBO   109.84  3.000
 ED1  HBA   CBA  CBO   109.99  3.000
 ED1  CAZ   CBA  CBO   110.86  3.000
 ED1  HAZA  CAZ  HAZ   104.89  3.000
 ED1  HAZA  CAZ  CBL   108.44  3.000
 ED1  HAZ   CAZ  CBL   108.41  3.000
 ED1  HAZA  CAZ  CBA   109.38  3.000
 ED1  HAZ   CAZ  CBA   109.35  3.000
 ED1  CBL   CAZ  CBA   115.81  3.000
 ED1  OAJ   CBL  OAF   126.50  3.000
 ED1  OAJ   CBL  CAZ   115.61  3.000
 ED1  OAF   CBL  CAZ   117.88  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
 ED1  CONST_01  CBQ  CAV  CAR  CBN     0.00   0.0  0
 ED1  CONST_02  CBQ  CAU  CAQ  CBN     0.00   0.0  0
 ED1  CONST_03  CAV  CAR  CBN  CAQ     0.00   0.0  0
 ED1  CONST_04  CAV  CBQ  CAU  CAQ     0.00   0.0  0
 ED1  CONST_05  CAR  CBN  CAQ  CAU     0.00   0.0  0
 ED1  CONST_06  CAR  CAV  CBQ  CAU     0.00   0.0  0
 ED1  CONST_07  CAX  NBJ  CAW  CBR     0.00   0.0  0
 ED1  CONST_08  NBJ  CAX  NBY  CBR     0.00   0.0  0
 ED1  CONST_09  NBJ  CAW  CBR  NBY     0.00   0.0  0
 ED1  CONST_10  CAW  NBJ  CAX  NBY     0.00   0.0  0
 ED1  CONST_11  CAW  CBR  NBY  CAX     0.00   0.0  0
 ED1  CONST_12  CAL  CAM  CAT  CBT     0.00   0.0  0
 ED1  CONST_13  CAL  CAS  CBS  CBT     0.00   0.0  0
 ED1  CONST_16  CAS  CBS  CBT  CAT     0.00   0.0  0
 ED1  CONST_17  CBP  CBS  CBT  CAT   180.00   0.0  0
 ED1  CONST_18  CAS  CAL  CAM  CAT     0.00   0.0  0
 ED1  CONST_19  CBS  CBT  CAT  CAM     0.00   0.0  0
 ED1  CONST_20  CBS  CAS  CAL  CAM     0.00   0.0  0
 ED1  CONST_21  CBP  CBS  CAS  CAL   180.00   0.0  0
 ED1  CONST_24  CAN  CAP  CBP  CBS   180.00   0.0  0
 ED1  CONST_25  CBO  CAY  CBP  CBS   180.00   0.0  0
 ED1  CONST_26  CAO  CAN  CAP  CBP     0.00   0.0  0
 ED1  CONST_27  CAO  CBO  CAY  CBP     0.00   0.0  0
 ED1  CONST_28  CAN  CAP  CBP  CAY     0.00   0.0  0
 ED1  CONST_29  CAN  CAO  CBO  CAY     0.00   0.0  0
 ED1  CONST_30  CBO  CAY  CBP  CAP     0.00   0.0  0
 ED1  CONST_31  CBO  CAO  CAN  CAP     0.00   0.0  0
 ED1  CONST_32  CAV  CAR  CBN  CAK   180.00   0.0  0
 ED1  CONST_33  CAU  CAQ  CBN  CAK   180.00   0.0  0
 ED1  CONST_34  NBW  CBQ  CAU  CAQ   180.00   0.0  0
 ED1  CONST_35  NBW  CBQ  CAV  CAR   180.00   0.0  0
 ED1  CONST_36  NBJ  CAW  CBR  CBH   180.00   0.0  0
 ED1  CONST_37  CAX  NBY  CBR  CBH   180.00   0.0  0
 ED1  CONST_38  CAW  CBR  NBY  CAA   180.00   0.0  0
 ED1  CONST_39  NBJ  CAX  NBY  CAA   180.00   0.0  0
 ED1  CONST_40  CAM  CAT  CBT  SCA   180.00   0.0  0
 ED1  CONST_41  CAS  CBS  CBT  SCA   180.00   0.0  0
 ED1  CONST_42  CBP  CBS  CBT  SCA     0.00   0.0  0
 ED1  CONST_43  CBA  CBO  CAY  CBP   180.00   0.0  0
 ED1  CONST_44  CBA  CBO  CAO  CAN   180.00   0.0  0
 ED1  CONST_45  HAV  CAV  CAR  CBN   180.00   0.0  0
 ED1  CONST_46  HAU  CAU  CAQ  CBN   180.00   0.0  0
 ED1  CONST_47  HAR  CAR  CBN  CAQ   180.00   0.0  0
 ED1  CONST_48  HAQ  CAQ  CBN  CAR   180.00   0.0  0
 ED1  CONST_49  HAX  CAX  NBY  CBR   180.00   0.0  0
 ED1  CONST_50  HAW  CAW  CBR  NBY   180.00   0.0  0
 ED1  CONST_51  HAM  CAM  CAT  CBT   180.00   0.0  0
 ED1  CONST_52  HAS  CAS  CBS  CBT   180.00   0.0  0
 ED1  CONST_53  HAL  CAL  CAM  CAT   180.00   0.0  0
 ED1  CONST_54  HAT  CAT  CAM  CAL   180.00   0.0  0
 ED1  CONST_55  HAP  CAP  CBP  CBS     0.00   0.0  0
 ED1  CONST_56  HAY  CAY  CBP  CBS     0.00   0.0  0
 ED1  CONST_57  HAN  CAN  CAP  CBP   180.00   0.0  0
 ED1  CONST_58  HAO  CAO  CBO  CAY   180.00   0.0  0
 ED1  CONST_59  CBH  NBW  CBQ  CAU   180.00   0.0  0
 ED1  CONST_60  CBF  NBW  CBQ  CAU     0.00   0.0  0
 ED1  CONST_61  CBH  NBW  CBQ  CAV     0.00   0.0  0
 ED1  CONST_62  CBF  NBW  CBQ  CAV   180.00   0.0  0
 ED1  Var_01    NBV  CBD  CBB  CBU    55.40  30.0  1
 ED1  Var_02    NBV  CBE  CBC  CBU   -54.91  30.0  1
 ED1  Var_03    CBE  NBV  CBD  CBB   -59.98  30.0  1
 ED1  Var_04    CBC  CBE  NBV  CBD    59.76  30.0  1
 ED1  Var_05    CBR  CBH  NBW  CBQ   125.68  30.0  3
 ED1  Var_06    CAW  CBR  CBH  NBW   111.32  30.0  2
 ED1  Var_07    CAT  CBT  SCA  NBX    34.17  30.0  1
 ED1  Var_08    OAG  CBM  NBV  CBD    13.48  30.0  2
 ED1  Var_09    CAZ  CBA  CBO  CAY    85.59  30.0  2
 ED1  Var_10    HAA  CAA  NBY  CBR    62.36  30.0  2
 ED1  Var_11    CBG  CBF  NBW  CBQ    78.48  30.0  3
 ED1  Var_12    CBU  CBI  NBX  CBG    94.68  30.0  3
 ED1  Var_13    CBT  SCA  NBX  CBG    74.66  30.0  3
 ED1  Var_14    CBL  CAZ  CBA  CBO  -179.07  30.0  3
 ED1  Var_15    NBX  CBG  CBF  NBW  -178.77  30.0  3
 ED1  Var_16    CBI  NBX  CBG  CBF    74.11  30.0  3
 ED1  Var_17    CAB  CBZ  OBK  CBM   -62.90  30.0  3
 ED1  Var_18    OAF  CBL  CAZ  CBA     0.03  30.0  3
 ED1  Var_19    HAB  CAB  CBZ  OBK    71.21  30.0  3
 ED1  Var_20    HAC  CAC  CBZ  OBK    61.84  30.0  3
 ED1  Var_21    HAD  CAD  CBZ  OBK    50.35  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
 ED1  chir_01  CBU  CBI  CBB  CBC  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
 ED1  plan-1  CBH  0.020
 ED1  plan-1  CBR  0.020
 ED1  plan-1  NBY  0.020
 ED1  plan-1  CAA  0.020
 ED1  plan-1  CAX  0.020
 ED1  plan-1  NBJ  0.020
 ED1  plan-1  CAW  0.020
 ED1  plan-1  HAX  0.020
 ED1  plan-1  HAW  0.020
 ED1  plan-2  NAE  0.020
 ED1  plan-2  CAK  0.020
 ED1  plan-2  CBN  0.020
 ED1  plan-2  CAQ  0.020
 ED1  plan-2  CAU  0.020
 ED1  plan-2  CAR  0.020
 ED1  plan-2  CAV  0.020
 ED1  plan-2  CBQ  0.020
 ED1  plan-2  NBW  0.020
 ED1  plan-2  HAQ  0.020
 ED1  plan-2  HAU  0.020
 ED1  plan-2  HAR  0.020
 ED1  plan-2  HAV  0.020
 ED1  plan-3  SCA  0.020
 ED1  plan-3  CBT  0.020
 ED1  plan-3  CAT  0.020
 ED1  plan-3  CAM  0.020
 ED1  plan-3  CAL  0.020
 ED1  plan-3  CAS  0.020
 ED1  plan-3  CBS  0.020
 ED1  plan-3  CBP  0.020
 ED1  plan-3  HAT  0.020
 ED1  plan-3  HAM  0.020
 ED1  plan-3  HAL  0.020
 ED1  plan-3  HAS  0.020
 ED1  plan-4  CBS  0.020
 ED1  plan-4  CBP  0.020
 ED1  plan-4  CAY  0.020
 ED1  plan-4  CAP  0.020
 ED1  plan-4  CAN  0.020
 ED1  plan-4  CAO  0.020
 ED1  plan-4  CBO  0.020
 ED1  plan-4  CBA  0.020
 ED1  plan-4  HAY  0.020
 ED1  plan-4  HAP  0.020
 ED1  plan-4  HAN  0.020
 ED1  plan-4  HAO  0.020
 ED1  plan-5  CBQ  0.020
 ED1  plan-5  NBW  0.020
 ED1  plan-5  CBH  0.020
 ED1  plan-5  CBF  0.020
 ED1  plan-6  CAZ  0.020
 ED1  plan-6  CBL  0.020
 ED1  plan-6  OAF  0.020
 ED1  plan-6  OAJ  0.020
 ED1  plan-7  NBV  0.020
 ED1  plan-7  CBM  0.020
 ED1  plan-7  OBK  0.020
 ED1  plan-7  OAG  0.020

