# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 09:07:30 2021
#   Inital geometry file: a 244 line input string
#   Ligand name: a 2 line input string
#   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  101  53  .  2021-08-08  2023-02-16
;
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   95.9061  16.5516  28.4354
 ED1  CAK   C  CSP   0   0.041   96.9587  16.8325  28.8170
 ED1  CBN   C  CR6   0  -0.036   98.2527  17.1856  29.2827
 ED1  CAQ   C  CR16  0  -0.234   98.4183  17.8049  30.5230
 ED1  CAU   C  CR16  0  -0.343   99.6706  18.1531  30.9764
 ED1  CAR   C  CR16  0  -0.229   99.3840  16.9315  28.5035
 ED1  CAV   C  CR16  0  -0.330  100.6393  17.2788  28.9488
 ED1  CBQ   C  CR6   0   0.412  100.8249  17.8876  30.2077
 ED1  NBW   N  NT    0  -0.502  102.0699  18.2036  30.6695
 ED1  CBH   C  CH2   0  -0.450  103.2604  17.8666  29.9220
 ED1  CBR   C  CR5   0   0.305  103.6143  18.8854  28.8867
 ED1  NBY   N  NR5   0  -0.441  104.8388  18.9222  28.2759
 ED1  CAA   C  CH3   0  -0.546  105.9533  18.0365  28.5284
 ED1  CAX   C  CR15  0   0.082  104.8101  19.9425  27.3910
 ED1  NBJ   N  N     0  -0.447  103.6578  20.5595  27.3913
 ED1  CAW   C  CR15  0  -0.249  102.9002  19.9069  28.3209
 ED1  CBF   C  CH2   0  -0.342  102.2414  18.9543  31.8948
 ED1  CBG   C  CH2   0  -0.330  101.9545  20.4489  31.7194
 ED1  NBX   N  N     0  -0.574  102.1916  21.2248  32.9346
 ED1  CBI   C  CH2   0  -0.334  103.3052  22.1772  32.9903
 ED1  CBU   C  CH1   0  -0.239  104.6705  21.5554  33.2876
 ED1  CBB   C  CH2   0  -0.444  105.3208  20.8919  32.0679
 ED1  CBD   C  CH2   0  -0.329  106.6403  20.2234  32.4366
 ED1  NBV   N  NT    0  -0.469  106.4445  19.3076  33.5492
 ED1  CBM   C  C     0   0.767  106.0820  18.0274  33.2707
 ED1  OBK   O  O2    0  -0.493  105.6301  17.4005  34.3506
 ED1  CBZ   C  CT    0   0.196  105.1477  16.0312  34.3293
 ED1  CAB   C  CH3   0  -0.685  103.9517  15.8823  33.3952
 ED1  CAD   C  CH3   0  -0.657  104.7011  15.8052  35.7685
 ED1  CAC   C  CH3   0  -0.669  106.2693  15.0613  33.9784
 ED1  OAG   O  O     0  -0.515  106.1831  17.5218  32.1669
 ED1  CBE   C  CH2   0  -0.330  105.9968  19.9993  34.7503
 ED1  CBC   C  CH2   0  -0.426  104.6333  20.6330  34.5069
 ED1  SCA   S  S     0   1.405  100.9338  21.3397  33.9807
 ED1  OAI   O  OS    0  -0.653  101.4120  22.0324  35.1749
 ED1  OAH   O  OS    0  -0.621  100.3543  20.0168  34.1247
 ED1  CBT   C  CR6   0  -0.264   99.7218  22.3768  33.1758
 ED1  CAT   C  CR16  0  -0.212  100.1724  23.3219  32.2607
 ED1  CAM   C  CR16  0  -0.250   99.2668  24.1342  31.5992
 ED1  CAL   C  CR16  0  -0.222   97.9104  23.9960  31.8507
 ED1  CAS   C  CR16  0  -0.281   97.4688  23.0574  32.7701
 ED1  CBS   C  CR6   0   0.115   98.3596  22.2353  33.4570
 ED1  CBP   C  CR6   0   0.058   97.8072  21.2849  34.4539
 ED1  CAY   C  CR16  0  -0.341   97.8957  21.5672  35.8116
 ED1  CAP   C  CR16  0  -0.289   97.1319  20.1448  34.0326
 ED1  CAN   C  CR16  0  -0.230   96.5758  19.2877  34.9688
 ED1  CAO   C  CR16  0  -0.320   96.6824  19.5690  36.3243
 ED1  CBO   C  CR6   0   0.146   97.3369  20.7158  36.7630
 ED1  CBA   C  CH2   0  -0.530   97.4542  21.0173  38.2331
 ED1  CAZ   C  CH2   0  -0.532   98.7636  20.4950  38.8496
 ED1  CBL   C  C     0   0.524   99.9370  21.1937  38.2197
 ED1  OAF   O  O     0  -0.454  100.1811  22.3659  38.3854
 ED1  OAJ   O  OH1   0  -0.594  100.6461  20.4098  37.4236
 ED1  HAQ   H  HCR6  0   0.273   97.5545  18.0148  31.1403
 ED1  HAU   H  HCR6  0   0.274   99.7411  18.6317  31.9428
 ED1  HAR   H  HCR6  0   0.277   99.2795  16.4639  27.5335
 ED1  HAV   H  HCR6  0   0.279  101.4779  17.0852  28.2957
 ED1  HBH   H  HCH2  0   0.286  104.0820  17.7541  30.6341
 ED1  HBHA  H  HCH2  0   0.288  103.1506  16.8755  29.4713
 ED1  HAA   H  HCH3  0   0.272  106.7968  18.3475  27.9183
 ED1  HAAA  H  HCH3  0   0.266  106.2488  18.0753  29.5755
 ED1  HAAB  H  HCH3  0   0.262  105.6986  17.0093  28.2719
 ED1  HAX   H  HCR5  0   0.278  105.6634  20.1871  26.7756
 ED1  HAW   H  HCR5  0   0.253  101.8830  20.1991  28.5345
 ED1  HBF   H  HCH2  0   0.281  101.6233  18.5343  32.6871
 ED1  HBFA  H  HCH2  0   0.253  103.2704  18.8214  32.2255
 ED1  HBG   H  HCH2  0   0.282  102.5975  20.8629  30.9427
 ED1  HBGA  H  HCH2  0   0.274  100.9327  20.5988  31.3560
 ED1  HBI   H  HCH2  0   0.264  103.3454  22.7248  32.0433
 ED1  HBIA  H  HCH2  0   0.284  103.0916  22.9094  33.7661
 ED1  HBU   H  HCH1  0   0.246  105.3100  22.4080  33.5499
 ED1  HBB   H  HCH2  0   0.217  104.6672  20.1410  31.6174
 ED1  HBBA  H  HCH2  0   0.252  105.4934  21.6438  31.2934
 ED1  HBD   H  HCH2  0   0.268  107.0662  19.6972  31.5865
 ED1  HBDA  H  HCH2  0   0.250  107.3687  20.9759  32.7492
 ED1  HAB   H  HCH3  0   0.234  103.1932  16.6388  33.6072
 ED1  HABA  H  HCH3  0   0.249  104.2279  15.9438  32.3448
 ED1  HABB  H  HCH3  0   0.241  103.4931  14.9071  33.5611
 ED1  HAD   H  HCH3  0   0.230  104.3311  14.7866  35.8832
 ED1  HADA  H  HCH3  0   0.238  105.5281  15.9418  36.4666
 ED1  HADB  H  HCH3  0   0.238  103.8971  16.4877  36.0480
 ED1  HAC   H  HCH3  0   0.246  106.6102  15.1715  32.9516
 ED1  HACA  H  HCH3  0   0.235  107.1217  15.1920  34.6474
 ED1  HACB  H  HCH3  0   0.234  105.9084  14.0394  34.1033
 ED1  HBE   H  HCH2  0   0.271  105.9781  19.3263  35.6024
 ED1  HBEA  H  HCH2  0   0.246  106.7359  20.7738  34.9719
 ED1  HBC   H  HCH2  0   0.245  104.3272  21.1982  35.3904
 ED1  HBCA  H  HCH2  0   0.221  103.8935  19.8384  34.3725
 ED1  HAT   H  HCR6  0   0.296  101.2251  23.4291  32.0381
 ED1  HAM   H  HCR6  0   0.276   99.6242  24.8639  30.8857
 ED1  HAL   H  HCR6  0   0.275   97.1947  24.6213  31.3343
 ED1  HAS   H  HCR6  0   0.267   96.4101  22.9605  32.9735
 ED1  HAY   H  HCR6  0   0.250   98.3852  22.4803  36.1303
 ED1  HAP   H  HCR6  0   0.246   97.0454  19.9273  32.9752
 ED1  HAN   H  HCR6  0   0.256   96.0530  18.3982  34.6417
 ED1  HAO   H  HCR6  0   0.250   96.2356  18.8969  37.0477
 ED1  HBA   H  HCH2  0   0.259   97.3821  22.0933  38.4034
 ED1  HBAA  H  HCH2  0   0.266   96.6244  20.5576  38.7715
 ED1  HAZ   H  HCH2  0   0.279   98.7596  20.7100  39.9195
 ED1  HAZA  H  HCH2  0   0.261   98.8320  19.4148  38.7223
 ED1  HOAJ  H  HOH1  0   0.471  101.2485  20.9505  36.8817

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    1.420  0.020  1.420
 ED1  CAR  CBN   aromatic  1.397  0.020  1.397
 ED1  CBN  CAQ   aromatic  1.396  0.020  1.396
 ED1  CAQ  CAU   aromatic  1.377  0.020  1.377
 ED1  CAQ  HAQ   single    0.930  0.020  1.080
 ED1  CBQ  CAU   aromatic  1.412  0.020  1.412
 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  1.411  0.020  1.411
 ED1  CAV  HAV   single    0.930  0.020  1.080
 ED1  CBQ  NBW   single    1.365  0.020  1.365
 ED1  CBH  NBW   single    1.446  0.020  1.446
 ED1  NBW  CBF   single    1.447  0.020  1.447
 ED1  CBR  CBH   single    1.495  0.020  1.495
 ED1  CBH  HBH   single    0.970  0.020  1.090
 ED1  CBH  HBHA  single    0.970  0.020  1.090
 ED1  CAW  CBR   aromatic  1.369  0.020  1.369
 ED1  NBY  CBR   aromatic  1.369  0.020  1.369
 ED1  CAX  NBY   aromatic  1.351  0.020  1.351
 ED1  NBY  CAA   single    1.446  0.020  1.446
 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  1.307  0.020  1.307
 ED1  CAX  HAX   single    0.930  0.020  1.080
 ED1  NBJ  CAW   aromatic  1.365  0.020  1.365
 ED1  CAW  HAW   single    0.930  0.020  1.080
 ED1  CBG  CBF   single    1.532  0.020  1.532
 ED1  CBF  HBF   single    0.970  0.020  1.090
 ED1  CBF  HBFA  single    0.970  0.020  1.090
 ED1  CBG  NBX   single    1.461  0.020  1.461
 ED1  CBG  HBG   single    0.970  0.020  1.090
 ED1  CBG  HBGA  single    0.970  0.020  1.090
 ED1  NBX  CBI   single    1.466  0.020  1.466
 ED1  NBX  SCA   single    1.640  0.020  1.640
 ED1  CBI  CBU   single    1.529  0.020  1.529
 ED1  CBI  HBI   single    0.970  0.020  1.090
 ED1  CBI  HBIA  single    0.970  0.020  1.090
 ED1  CBB  CBU   single    1.533  0.020  1.533
 ED1  CBU  CBC   single    1.529  0.020  1.529
 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    1.454  0.020  1.454
 ED1  CBD  HBD   single    0.970  0.020  1.090
 ED1  CBD  HBDA  single    0.970  0.020  1.090
 ED1  CBM  NBV   single    1.359  0.020  1.359
 ED1  NBV  CBE   single    1.457  0.020  1.457
 ED1  OAG  CBM   double    1.218  0.020  1.218
 ED1  CBM  OBK   single    1.328  0.020  1.328
 ED1  CBZ  OBK   single    1.452  0.020  1.452
 ED1  CAB  CBZ   single    1.525  0.020  1.525
 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    1.787  0.020  1.787
 ED1  SCA  OAH   double    1.451  0.020  1.451
 ED1  SCA  OAI   double    1.461  0.020  1.461
 ED1  CAT  CBT   aromatic  1.391  0.020  1.391
 ED1  CBT  CBS   aromatic  1.398  0.020  1.398
 ED1  CAM  CAT   aromatic  1.385  0.020  1.385
 ED1  CAT  HAT   single    0.930  0.020  1.080
 ED1  CAM  CAL   aromatic  1.386  0.020  1.386
 ED1  CAM  HAM   single    0.930  0.020  1.080
 ED1  CAL  CAS   aromatic  1.386  0.020  1.386
 ED1  CAL  HAL   single    0.930  0.020  1.080
 ED1  CAS  CBS   aromatic  1.393  0.020  1.393
 ED1  CAS  HAS   single    0.930  0.020  1.080
 ED1  CBS  CBP   single    1.484  0.020  1.484
 ED1  CBP  CAP   aromatic  1.390  0.020  1.390
 ED1  CBP  CAY   aromatic  1.390  0.020  1.390
 ED1  CAY  CBO   aromatic  1.394  0.020  1.394
 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  1.391  0.020  1.391
 ED1  CAO  HAO   single    0.930  0.020  1.080
 ED1  CBO  CBA   single    1.505  0.020  1.505
 ED1  CBA  CAZ   single    1.539  0.020  1.539
 ED1  CBA  HBA   single    0.970  0.020  1.090
 ED1  CBA  HBAA  single    0.970  0.020  1.090
 ED1  CAZ  CBL   single    1.504  0.020  1.504
 ED1  CAZ  HAZ   single    0.970  0.020  1.090
 ED1  CAZ  HAZA  single    0.970  0.020  1.090
 ED1  CBL  OAF   double    1.209  0.020  1.209
 ED1  CBL  OAJ   single    1.323  0.020  1.323
 ED1  OAJ  HOAJ  single    0.850  0.020  0.980

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   118.69  3.000
 ED1  CAQ   CBN  CAK   120.65  3.000
 ED1  CAR   CBN  CAK   120.65  3.000
 ED1  HAQ   CAQ  CAU   119.29  3.000
 ED1  HAQ   CAQ  CBN   119.87  3.000
 ED1  CAU   CAQ  CBN   120.84  3.000
 ED1  HAU   CAU  CBQ   121.12  3.000
 ED1  HAU   CAU  CAQ   117.76  3.000
 ED1  CBQ   CAU  CAQ   121.12  3.000
 ED1  HAR   CAR  CAV   119.16  3.000
 ED1  HAR   CAR  CBN   120.03  3.000
 ED1  CAV   CAR  CBN   120.81  3.000
 ED1  HAV   CAV  CBQ   120.98  3.000
 ED1  HAV   CAV  CAR   117.85  3.000
 ED1  CBQ   CAV  CAR   121.17  3.000
 ED1  NBW   CBQ  CAV   121.46  3.000
 ED1  NBW   CBQ  CAU   121.19  3.000
 ED1  CAV   CBQ  CAU   117.35  3.000
 ED1  CBF   NBW  CBH   117.46  3.000
 ED1  CBF   NBW  CBQ   120.97  3.000
 ED1  CBH   NBW  CBQ   121.49  3.000
 ED1  HBHA  CBH  HBH   104.52  3.000
 ED1  HBHA  CBH  CBR   110.84  3.000
 ED1  HBH   CBH  CBR   110.08  3.000
 ED1  HBHA  CBH  NBW   109.96  3.000
 ED1  HBH   CBH  NBW   107.82  3.000
 ED1  CBR   CBH  NBW   113.21  3.000
 ED1  CAW   CBR  NBY   105.20  3.000
 ED1  NBY   CBR  CBH   122.62  3.000
 ED1  CAW   CBR  CBH   132.17  3.000
 ED1  CAX   NBY  CAA   126.40  3.000
 ED1  CAA   NBY  CBR   126.53  3.000
 ED1  CAX   NBY  CBR   107.07  3.000
 ED1  HAAB  CAA  HAAA  108.88  3.000
 ED1  HAAB  CAA  HAA   108.62  3.000
 ED1  HAAA  CAA  HAA   108.62  3.000
 ED1  HAAB  CAA  NBY   110.88  3.000
 ED1  HAAA  CAA  NBY   110.82  3.000
 ED1  HAA   CAA  NBY   108.97  3.000
 ED1  HAX   CAX  NBJ   126.14  3.000
 ED1  HAX   CAX  NBY   121.83  3.000
 ED1  NBJ   CAX  NBY   112.03  3.000
 ED1  CAW   NBJ  CAX   105.29  3.000
 ED1  HAW   CAW  NBJ   121.88  3.000
 ED1  HAW   CAW  CBR   127.71  3.000
 ED1  NBJ   CAW  CBR   110.41  3.000
 ED1  HBFA  CBF  HBF   105.56  3.000
 ED1  HBFA  CBF  CBG   109.32  3.000
 ED1  HBF   CBF  CBG   110.68  3.000
 ED1  HBFA  CBF  NBW   107.80  3.000
 ED1  HBF   CBF  NBW   110.40  3.000
 ED1  CBG   CBF  NBW   112.77  3.000
 ED1  HBGA  CBG  HBG   105.19  3.000
 ED1  HBGA  CBG  NBX   110.79  3.000
 ED1  HBG   CBG  NBX   107.17  3.000
 ED1  HBGA  CBG  CBF   110.26  3.000
 ED1  HBG   CBG  CBF   109.97  3.000
 ED1  NBX   CBG  CBF   113.11  3.000
 ED1  SCA   NBX  CBI   120.85  3.000
 ED1  SCA   NBX  CBG   116.31  3.000
 ED1  CBI   NBX  CBG   119.98  3.000
 ED1  HBIA  CBI  HBI   106.71  3.000
 ED1  HBIA  CBI  CBU   108.07  3.000
 ED1  HBI   CBI  CBU   109.80  3.000
 ED1  HBIA  CBI  NBX   108.37  3.000
 ED1  HBI   CBI  NBX   108.66  3.000
 ED1  CBU   CBI  NBX   114.91  3.000
 ED1  HBU   CBU  CBC   106.98  3.000
 ED1  HBU   CBU  CBB   106.21  3.000
 ED1  CBC   CBU  CBB   112.55  3.000
 ED1  HBU   CBU  CBI   104.52  3.000
 ED1  CBC   CBU  CBI   112.24  3.000
 ED1  CBB   CBU  CBI   113.58  3.000
 ED1  HBBA  CBB  HBB   105.96  3.000
 ED1  HBBA  CBB  CBD   109.65  3.000
 ED1  HBB   CBB  CBD   108.43  3.000
 ED1  HBBA  CBB  CBU   109.45  3.000
 ED1  HBB   CBB  CBU   111.82  3.000
 ED1  CBD   CBB  CBU   111.38  3.000
 ED1  HBDA  CBD  HBD   107.21  3.000
 ED1  HBDA  CBD  NBV   107.73  3.000
 ED1  HBD   CBD  NBV   110.26  3.000
 ED1  HBDA  CBD  CBB   110.13  3.000
 ED1  HBD   CBD  CBB   111.25  3.000
 ED1  NBV   CBD  CBB   110.16  3.000
 ED1  CBE   NBV  CBM   122.29  3.000
 ED1  CBE   NBV  CBD   111.91  3.000
 ED1  CBM   NBV  CBD   118.18  3.000
 ED1  OAG   CBM  OBK   124.68  3.000
 ED1  OBK   CBM  NBV   111.64  3.000
 ED1  OAG   CBM  NBV   123.67  3.000
 ED1  CBZ   OBK  CBM   123.12  3.000
 ED1  CAC   CBZ  CAD   109.81  3.000
 ED1  CAD   CBZ  CAB   109.53  3.000
 ED1  CAC   CBZ  CAB   111.97  3.000
 ED1  CAD   CBZ  OBK   102.91  3.000
 ED1  CAC   CBZ  OBK   111.05  3.000
 ED1  CAB   CBZ  OBK   111.20  3.000
 ED1  HABB  CAB  HABA  107.71  3.000
 ED1  HABB  CAB  HAB   107.33  3.000
 ED1  HABA  CAB  HAB   108.95  3.000
 ED1  HABB  CAB  CBZ   108.91  3.000
 ED1  HABA  CAB  CBZ   112.76  3.000
 ED1  HAB   CAB  CBZ   110.99  3.000
 ED1  HADB  CAD  HADA  108.44  3.000
 ED1  HADB  CAD  HAD   107.91  3.000
 ED1  HADA  CAD  HAD   107.88  3.000
 ED1  HADB  CAD  CBZ   111.42  3.000
 ED1  HADA  CAD  CBZ   111.33  3.000
 ED1  HAD   CAD  CBZ   109.72  3.000
 ED1  HACB  CAC  HACA  107.48  3.000
 ED1  HACB  CAC  HAC   107.86  3.000
 ED1  HACA  CAC  HAC   108.77  3.000
 ED1  HACB  CAC  CBZ   109.05  3.000
 ED1  HACA  CAC  CBZ   110.94  3.000
 ED1  HAC   CAC  CBZ   112.56  3.000
 ED1  HBEA  CBE  HBE   106.96  3.000
 ED1  HBEA  CBE  CBC   110.05  3.000
 ED1  HBE   CBE  CBC   111.59  3.000
 ED1  HBEA  CBE  NBV   107.20  3.000
 ED1  HBE   CBE  NBV   110.98  3.000
 ED1  CBC   CBE  NBV   109.93  3.000
 ED1  HBCA  CBC  HBC   106.59  3.000
 ED1  HBCA  CBC  CBE   108.83  3.000
 ED1  HBC   CBC  CBE   109.68  3.000
 ED1  HBCA  CBC  CBU   110.89  3.000
 ED1  HBC   CBC  CBU   109.85  3.000
 ED1  CBE   CBC  CBU   110.89  3.000
 ED1  CBT   SCA  OAH   107.63  3.000
 ED1  OAH   SCA  OAI   118.80  3.000
 ED1  CBT   SCA  OAI   108.36  3.000
 ED1  OAI   SCA  NBX   107.67  3.000
 ED1  OAH   SCA  NBX   107.80  3.000
 ED1  CBT   SCA  NBX   105.88  3.000
 ED1  CBS   CBT  CAT   121.12  3.000
 ED1  CBS   CBT  SCA   120.77  3.000
 ED1  CAT   CBT  SCA   118.11  3.000
 ED1  HAT   CAT  CAM   118.70  3.000
 ED1  HAT   CAT  CBT   121.22  3.000
 ED1  CAM   CAT  CBT   120.08  3.000
 ED1  HAM   CAM  CAL   120.68  3.000
 ED1  HAM   CAM  CAT   119.67  3.000
 ED1  CAL   CAM  CAT   119.65  3.000
 ED1  HAL   CAL  CAS   119.83  3.000
 ED1  HAL   CAL  CAM   120.20  3.000
 ED1  CAS   CAL  CAM   119.97  3.000
 ED1  HAS   CAS  CBS   118.68  3.000
 ED1  HAS   CAS  CAL   119.80  3.000
 ED1  CBS   CAS  CAL   121.52  3.000
 ED1  CBP   CBS  CAS   118.11  3.000
 ED1  CBP   CBS  CBT   124.23  3.000
 ED1  CAS   CBS  CBT   117.65  3.000
 ED1  CAP   CBP  CAY   119.57  3.000
 ED1  CAY   CBP  CBS   120.17  3.000
 ED1  CAP   CBP  CBS   120.16  3.000
 ED1  HAY   CAY  CBO   119.67  3.000
 ED1  HAY   CAY  CBP   119.15  3.000
 ED1  CBO   CAY  CBP   121.16  3.000
 ED1  HAP   CAP  CAN   120.22  3.000
 ED1  HAP   CAP  CBP   119.95  3.000
 ED1  CAN   CAP  CBP   119.82  3.000
 ED1  HAN   CAN  CAO   119.90  3.000
 ED1  HAN   CAN  CAP   119.87  3.000
 ED1  CAO   CAN  CAP   120.23  3.000
 ED1  HAO   CAO  CBO   119.65  3.000
 ED1  HAO   CAO  CAN   119.63  3.000
 ED1  CBO   CAO  CAN   120.72  3.000
 ED1  CBA   CBO  CAO   120.64  3.000
 ED1  CBA   CBO  CAY   120.87  3.000
 ED1  CAO   CBO  CAY   118.48  3.000
 ED1  HBAA  CBA  HBA   106.74  3.000
 ED1  HBAA  CBA  CAZ   107.85  3.000
 ED1  HBA   CBA  CAZ   109.17  3.000
 ED1  HBAA  CBA  CBO   109.78  3.000
 ED1  HBA   CBA  CBO   110.16  3.000
 ED1  CAZ   CBA  CBO   112.93  3.000
 ED1  HAZA  CAZ  HAZ   108.06  3.000
 ED1  HAZA  CAZ  CBL   111.26  3.000
 ED1  HAZ   CAZ  CBL   108.78  3.000
 ED1  HAZA  CAZ  CBA   110.07  3.000
 ED1  HAZ   CAZ  CBA   108.83  3.000
 ED1  CBL   CAZ  CBA   109.78  3.000
 ED1  OAJ   CBL  OAF   123.28  3.000
 ED1  OAJ   CBL  CAZ   113.25  3.000
 ED1  OAF   CBL  CAZ   123.42  3.000
 ED1  HOAJ  OAJ  CBL   109.70  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  CONST_63  HOAJ  OAJ  CBL  CAZ   180.00   0.0  0
 ED1  Var_01    NBV   CBD  CBB  CBU    53.60  30.0  1
 ED1  Var_02    NBV   CBE  CBC  CBU   -55.29  30.0  1
 ED1  Var_03    CBE   NBV  CBD  CBB   -62.41  30.0  1
 ED1  Var_04    CBC   CBE  NBV  CBD    63.37  30.0  1
 ED1  Var_05    CBR   CBH  NBW  CBQ    85.14  30.0  2
 ED1  Var_06    CAW   CBR  CBH  NBW   -16.08  30.0  3
 ED1  Var_07    CAT   CBT  SCA  NBX   -27.93  30.0  1
 ED1  Var_08    OAG   CBM  NBV  CBD    16.13  30.0  1
 ED1  Var_09    CAZ   CBA  CBO  CAY   -85.63  30.0  2
 ED1  Var_10    HAA   CAA  NBY  CBR  -177.55  30.0  2
 ED1  Var_11    CBG   CBF  NBW  CBQ   -76.63  30.0  3
 ED1  Var_12    CBU   CBI  NBX  CBG   -81.22  30.0  3
 ED1  Var_13    CBT   SCA  NBX  CBG   -69.80  30.0  3
 ED1  Var_14    CBL   CAZ  CBA  CBO    63.48  30.0  3
 ED1  Var_15    NBX   CBG  CBF  NBW  -177.05  30.0  2
 ED1  Var_16    CBI   NBX  CBG  CBF   111.42  30.0  3
 ED1  Var_17    CAB   CBZ  OBK  CBM   -60.65  30.0  3
 ED1  Var_18    OAF   CBL  CAZ  CBA    68.43  30.0  3
 ED1  Var_19    HAB   CAB  CBZ  OBK   -50.39  30.0  3
 ED1  Var_20    HAC   CAC  CBZ  OBK   -67.94  30.0  3
 ED1  Var_21    HAD   CAD  CBZ  OBK  -178.87  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-6  HOAJ  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

