# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 19:07:51 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
#
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
 ED4  ED4  'tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate'  ligand  82  42  .  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_ED4
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
 ED4  NAF   N  NS    0  -0.269  -3.8781   5.5362  -0.4084
 ED4  CAJ   C  CSP   0   0.030  -2.9053   4.9176  -0.4697
 ED4  CBE   C  CR6   0  -0.040  -1.7155   4.1475  -0.5455
 ED4  CAK   C  CR16  0  -0.236  -1.6452   2.8878   0.0515
 ED4  CAM   C  CR16  0  -0.341  -0.5010   2.1302  -0.0308
 ED4  CAL   C  CR16  0  -0.225  -0.5907   4.6229  -1.2240
 ED4  CAN   C  CR16  0  -0.345   0.5576   3.8686  -1.3114
 ED4  CBF   C  CR6   0   0.425   0.6448   2.5890  -0.7200
 ED4  NBK   N  NT    0  -0.513   1.7610   1.8105  -0.7911
 ED4  CAY   C  CH2   0  -0.427   3.0333   2.2584  -1.3401
 ED4  CBG   C  CR5   0   0.296   4.1401   2.1538  -0.3493
 ED4  NBN   N  NR5   0  -0.437   4.2059   2.8866   0.8077
 ED4  CAB   C  CH3   0  -0.532   3.2521   3.8705   1.2659
 ED4  CAP   C  CR15  0   0.083   5.3247   2.5001   1.4543
 ED4  NBA   N  N     0  -0.452   5.9816   1.5770   0.7983
 ED4  CAO   C  CR15  0  -0.224   5.2476   1.3517  -0.3280
 ED4  CAW   C  CH2   0  -0.377   1.7223   0.4204  -0.3826
 ED4  CAX   C  CH2   0  -0.323   0.9316  -0.4234  -1.3867
 ED4  NBL   N  N     0  -0.573   0.7317  -1.8081  -0.9802
 ED4  SBP   S  S     0   1.360   1.8200  -2.9644  -1.4036
 ED4  CBH   C  CR5   0  -0.115   3.0870  -2.9581  -0.2017
 ED4  NBB   N  N     0  -0.419   4.0204  -1.9728  -0.1595
 ED4  CAQ   C  CR15  0   0.120   4.7528  -2.2575   0.8821
 ED4  NBM   N  NR5   0  -0.402   4.3320  -3.3828   1.5067
 ED4  CAA   C  CH3   0  -0.519   4.9246  -3.9864   2.6832
 ED4  CAR   C  CR15  0  -0.037   3.2553  -3.8481   0.8236
 ED4  OAI   O  OS    0  -0.653   1.1525  -4.2505  -1.2770
 ED4  OAH   O  OS    0  -0.654   2.4012  -2.5653  -2.6739
 ED4  CAZ   C  CH2   0  -0.304  -0.1520  -2.0949   0.1500
 ED4  CBI   C  CH1   0  -0.221  -1.5498  -2.5461  -0.2556
 ED4  CAT   C  CH2   0  -0.432  -2.3432  -2.9336   0.9942
 ED4  CAV   C  CH2   0  -0.328  -3.7871  -3.2813   0.6489
 ED4  CAS   C  CH2   0  -0.434  -2.2934  -1.4800  -1.0620
 ED4  CAU   C  CH2   0  -0.322  -3.7422  -1.8785  -1.3126
 ED4  NBJ   N  NT    0  -0.473  -4.4155  -2.1782  -0.0588
 ED4  CBD   C  C     0   0.765  -5.1074  -1.2559   0.6607
 ED4  OAG   O  O     0  -0.522  -5.4873  -1.4410   1.8012
 ED4  OBC   O  O2    0  -0.497  -5.3347  -0.1506  -0.0438
 ED4  CBO   C  CT    0   0.193  -6.0807   0.9761   0.4842
 ED4  CAE   C  CH3   0  -0.686  -5.4109   1.5597   1.7231
 ED4  CAD   C  CH3   0  -0.653  -6.0246   1.9914  -0.6512
 ED4  CAC   C  CH3   0  -0.672  -7.5288   0.5896   0.7597
 ED4  HAK   H  HCR6  0   0.277  -2.4933   2.4950   0.5966
 ED4  HAM   H  HCR6  0   0.271  -0.5012   1.1719   0.4656
 ED4  HAL   H  HCR6  0   0.277  -0.6175   5.5936  -1.7010
 ED4  HAN   H  HCR6  0   0.279   1.3804   4.2885  -1.8691
 ED4  HAY   H  HCH2  0   0.283   3.3014   1.6544  -2.2116
 ED4  HAYA  H  HCH2  0   0.287   2.9486   3.2798  -1.7036
 ED4  HAB   H  HCH3  0   0.260   2.3072   3.4048   1.5392
 ED4  HABA  H  HCH3  0   0.274   3.6563   4.3749   2.1397
 ED4  HABB  H  HCH3  0   0.258   3.0703   4.6165   0.4942
 ED4  HAP   H  HCR5  0   0.278   5.6101   2.9314   2.4025
 ED4  HAO   H  HCR5  0   0.251   5.5328   0.6178  -1.0666
 ED4  HAW   H  HCH2  0   0.310   2.7457   0.0529  -0.3258
 ED4  HAWA  H  HCH2  0   0.258   1.3221   0.3237   0.6301
 ED4  HAX   H  HCH2  0   0.270  -0.0560   0.0106  -1.5506
 ED4  HAXA  H  HCH2  0   0.283   1.4304  -0.4033  -2.3534
 ED4  HAQ   H  HCR5  0   0.293   5.5989  -1.6861   1.2338
 ED4  HAA   H  HCH3  0   0.271   4.2010  -4.0232   3.4938
 ED4  HAAA  H  HCH3  0   0.271   5.2677  -4.9932   2.4586
 ED4  HAAB  H  HCH3  0   0.271   5.7743  -3.3869   2.9958
 ED4  HAR   H  HCR5  0   0.319   2.7249  -4.7414   1.1084
 ED4  HAZ   H  HCH2  0   0.266   0.3015  -2.8461   0.8019
 ED4  HAZA  H  HCH2  0   0.251  -0.2226  -1.1946   0.7672
 ED4  HBI   H  HCH1  0   0.237  -1.4527  -3.4395  -0.8829
 ED4  HAT   H  HCH2  0   0.244  -1.8711  -3.7880   1.4867
 ED4  HATA  H  HCH2  0   0.225  -2.3366  -2.1094   1.7164
 ED4  HAV   H  HCH2  0   0.244  -3.8128  -4.1581  -0.0048
 ED4  HAVA  H  HCH2  0   0.265  -4.3570  -3.5276   1.5408
 ED4  HAS   H  HCH2  0   0.210  -2.2813  -0.5230  -0.5267
 ED4  HASA  H  HCH2  0   0.247  -1.8021  -1.3159  -2.0234
 ED4  HAU   H  HCH2  0   0.270  -4.2718  -1.1071  -1.8632
 ED4  HAUA  H  HCH2  0   0.243  -3.7735  -2.7851  -1.9235
 ED4  HAE   H  HCH3  0   0.238  -4.3618   1.7921   1.5323
 ED4  HAEA  H  HCH3  0   0.236  -5.9087   2.4934   1.9868
 ED4  HAEB  H  HCH3  0   0.252  -5.4629   0.8954   2.5819
 ED4  HAD   H  HCH3  0   0.238  -6.5098   1.6125  -1.5518
 ED4  HADA  H  HCH3  0   0.230  -6.5369   2.9058  -0.3527
 ED4  HADB  H  HCH3  0   0.231  -4.9957   2.2534  -0.9027
 ED4  HAC   H  HCH3  0   0.246  -7.6213  -0.1109   1.5867
 ED4  HACA  H  HCH3  0   0.234  -8.0956   1.4856   1.0167
 ED4  HACB  H  HCH3  0   0.235  -7.9918   0.1494  -0.1249

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
 ED4  CAJ  NAF   triple    1.154  0.020  1.154
 ED4  CBE  CAJ   single    1.419  0.020  1.419
 ED4  CAL  CBE   aromatic  1.397  0.020  1.397
 ED4  CBE  CAK   aromatic  1.396  0.020  1.396
 ED4  CAM  CAK   aromatic  1.375  0.020  1.375
 ED4  CAK  HAK   single    0.930  0.020  1.080
 ED4  CBF  CAM   aromatic  1.414  0.020  1.414
 ED4  CAM  HAM   single    0.930  0.020  1.080
 ED4  CAN  CAL   aromatic  1.377  0.020  1.377
 ED4  CAL  HAL   single    0.930  0.020  1.080
 ED4  CAN  CBF   aromatic  1.412  0.020  1.412
 ED4  CAN  HAN   single    0.930  0.020  1.080
 ED4  NBK  CBF   single    1.363  0.020  1.363
 ED4  CAW  NBK   single    1.449  0.020  1.449
 ED4  NBK  CAY   single    1.456  0.020  1.456
 ED4  CAY  CBG   single    1.489  0.020  1.489
 ED4  CAY  HAY   single    0.970  0.020  1.090
 ED4  CAY  HAYA  single    0.970  0.020  1.090
 ED4  CBG  NBN   aromatic  1.371  0.020  1.371
 ED4  CBG  CAO   aromatic  1.368  0.020  1.368
 ED4  CAB  NBN   single    1.445  0.020  1.445
 ED4  NBN  CAP   aromatic  1.349  0.020  1.349
 ED4  CAB  HAB   single    0.970  0.020  1.090
 ED4  CAB  HABA  single    0.970  0.020  1.090
 ED4  CAB  HABB  single    0.970  0.020  1.090
 ED4  CAP  NBA   aromatic  1.309  0.020  1.309
 ED4  CAP  HAP   single    0.930  0.020  1.080
 ED4  CAO  NBA   aromatic  1.363  0.020  1.363
 ED4  CAO  HAO   single    0.930  0.020  1.080
 ED4  CAW  CAX   single    1.531  0.020  1.531
 ED4  CAW  HAW   single    0.970  0.020  1.090
 ED4  CAW  HAWA  single    0.970  0.020  1.090
 ED4  NBL  CAX   single    1.457  0.020  1.457
 ED4  CAX  HAX   single    0.970  0.020  1.090
 ED4  CAX  HAXA  single    0.970  0.020  1.090
 ED4  SBP  NBL   single    1.643  0.020  1.643
 ED4  NBL  CAZ   single    1.463  0.020  1.463
 ED4  OAI  SBP   double    1.455  0.020  1.455
 ED4  OAH  SBP   double    1.453  0.020  1.453
 ED4  SBP  CBH   single    1.746  0.020  1.746
 ED4  CBH  CAR   aromatic  1.368  0.020  1.368
 ED4  CBH  NBB   aromatic  1.358  0.020  1.358
 ED4  NBB  CAQ   aromatic  1.305  0.020  1.305
 ED4  NBM  CAQ   aromatic  1.354  0.020  1.354
 ED4  CAQ  HAQ   single    0.930  0.020  1.080
 ED4  CAR  NBM   aromatic  1.357  0.020  1.357
 ED4  NBM  CAA   single    1.449  0.020  1.449
 ED4  CAA  HAA   single    0.970  0.020  1.090
 ED4  CAA  HAAA  single    0.970  0.020  1.090
 ED4  CAA  HAAB  single    0.970  0.020  1.090
 ED4  CAR  HAR   single    0.930  0.020  1.080
 ED4  CBI  CAZ   single    1.524  0.020  1.524
 ED4  CAZ  HAZ   single    0.970  0.020  1.090
 ED4  CAZ  HAZA  single    0.970  0.020  1.090
 ED4  CAT  CBI   single    1.530  0.020  1.530
 ED4  CAS  CBI   single    1.530  0.020  1.530
 ED4  CBI  HBI   single    0.970  0.020  1.090
 ED4  CAV  CAT   single    1.525  0.020  1.525
 ED4  CAT  HAT   single    0.970  0.020  1.090
 ED4  CAT  HATA  single    0.970  0.020  1.090
 ED4  CAV  NBJ   single    1.453  0.020  1.453
 ED4  CAV  HAV   single    0.970  0.020  1.090
 ED4  CAV  HAVA  single    0.970  0.020  1.090
 ED4  CAU  CAS   single    1.523  0.020  1.523
 ED4  CAS  HAS   single    0.970  0.020  1.090
 ED4  CAS  HASA  single    0.970  0.020  1.090
 ED4  NBJ  CAU   single    1.454  0.020  1.454
 ED4  CAU  HAU   single    0.970  0.020  1.090
 ED4  CAU  HAUA  single    0.970  0.020  1.090
 ED4  CBD  NBJ   single    1.359  0.020  1.359
 ED4  OBC  CBD   single    1.330  0.020  1.330
 ED4  OAG  CBD   double    1.216  0.020  1.216
 ED4  CBO  OBC   single    1.451  0.020  1.451
 ED4  CAD  CBO   single    1.524  0.020  1.524
 ED4  CAC  CBO   single    1.524  0.020  1.524
 ED4  CAE  CBO   single    1.524  0.020  1.524
 ED4  CAE  HAE   single    0.970  0.020  1.090
 ED4  CAE  HAEA  single    0.970  0.020  1.090
 ED4  CAE  HAEB  single    0.970  0.020  1.090
 ED4  CAD  HAD   single    0.970  0.020  1.090
 ED4  CAD  HADA  single    0.970  0.020  1.090
 ED4  CAD  HADB  single    0.970  0.020  1.090
 ED4  CAC  HAC   single    0.970  0.020  1.090
 ED4  CAC  HACA  single    0.970  0.020  1.090
 ED4  CAC  HACB  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
 ED4  CBE   CAJ  NAF   180.00  3.000
 ED4  CAL   CBE  CAK   118.32  3.000
 ED4  CAK   CBE  CAJ   120.60  3.000
 ED4  CAL   CBE  CAJ   121.08  3.000
 ED4  HAK   CAK  CAM   118.86  3.000
 ED4  HAK   CAK  CBE   120.24  3.000
 ED4  CAM   CAK  CBE   120.90  3.000
 ED4  HAM   CAM  CBF   120.83  3.000
 ED4  HAM   CAM  CAK   117.49  3.000
 ED4  CBF   CAM  CAK   121.67  3.000
 ED4  HAL   CAL  CAN   118.96  3.000
 ED4  HAL   CAL  CBE   119.97  3.000
 ED4  CAN   CAL  CBE   121.06  3.000
 ED4  HAN   CAN  CBF   121.46  3.000
 ED4  HAN   CAN  CAL   117.11  3.000
 ED4  CBF   CAN  CAL   121.42  3.000
 ED4  NBK   CBF  CAN   123.12  3.000
 ED4  NBK   CBF  CAM   120.26  3.000
 ED4  CAN   CBF  CAM   116.62  3.000
 ED4  CAW   NBK  CAY   115.13  3.000
 ED4  CAY   NBK  CBF   124.02  3.000
 ED4  CAW   NBK  CBF   120.75  3.000
 ED4  HAYA  CAY  HAY   105.75  3.000
 ED4  HAYA  CAY  CBG   110.26  3.000
 ED4  HAY   CAY  CBG   108.01  3.000
 ED4  HAYA  CAY  NBK   110.30  3.000
 ED4  HAY   CAY  NBK   110.16  3.000
 ED4  CBG   CAY  NBK   112.14  3.000
 ED4  CAO   CBG  NBN   105.16  3.000
 ED4  CAO   CBG  CAY   130.80  3.000
 ED4  NBN   CBG  CAY   124.02  3.000
 ED4  CAP   NBN  CAB   126.21  3.000
 ED4  CAP   NBN  CBG   106.92  3.000
 ED4  CAB   NBN  CBG   126.86  3.000
 ED4  HABB  CAB  HABA  108.30  3.000
 ED4  HABB  CAB  HAB   109.04  3.000
 ED4  HABA  CAB  HAB   108.64  3.000
 ED4  HABB  CAB  NBN   110.62  3.000
 ED4  HABA  CAB  NBN   109.00  3.000
 ED4  HAB   CAB  NBN   111.19  3.000
 ED4  HAP   CAP  NBA   126.08  3.000
 ED4  HAP   CAP  NBN   121.71  3.000
 ED4  NBA   CAP  NBN   112.22  3.000
 ED4  CAO   NBA  CAP   105.09  3.000
 ED4  HAO   CAO  NBA   122.37  3.000
 ED4  HAO   CAO  CBG   127.02  3.000
 ED4  NBA   CAO  CBG   110.61  3.000
 ED4  HAWA  CAW  HAW   105.42  3.000
 ED4  HAWA  CAW  CAX   111.70  3.000
 ED4  HAW   CAW  CAX   109.48  3.000
 ED4  HAWA  CAW  NBK   110.84  3.000
 ED4  HAW   CAW  NBK   108.25  3.000
 ED4  CAX   CAW  NBK   110.94  3.000
 ED4  HAXA  CAX  HAX   105.91  3.000
 ED4  HAXA  CAX  NBL   109.18  3.000
 ED4  HAX   CAX  NBL   107.20  3.000
 ED4  HAXA  CAX  CAW   109.62  3.000
 ED4  HAX   CAX  CAW   110.27  3.000
 ED4  NBL   CAX  CAW   114.30  3.000
 ED4  CAZ   NBL  SBP   117.46  3.000
 ED4  CAZ   NBL  CAX   119.00  3.000
 ED4  SBP   NBL  CAX   120.40  3.000
 ED4  OAH   SBP  OAI   120.17  3.000
 ED4  OAH   SBP  CBH   108.09  3.000
 ED4  OAI   SBP  CBH   106.03  3.000
 ED4  CBH   SBP  NBL   107.49  3.000
 ED4  OAH   SBP  NBL   107.27  3.000
 ED4  OAI   SBP  NBL   107.21  3.000
 ED4  CAR   CBH  NBB   111.36  3.000
 ED4  NBB   CBH  SBP   121.51  3.000
 ED4  CAR   CBH  SBP   127.06  3.000
 ED4  CAQ   NBB  CBH   104.62  3.000
 ED4  HAQ   CAQ  NBM   122.21  3.000
 ED4  HAQ   CAQ  NBB   125.76  3.000
 ED4  NBM   CAQ  NBB   112.03  3.000
 ED4  CAR   NBM  CAA   126.17  3.000
 ED4  CAA   NBM  CAQ   126.41  3.000
 ED4  CAR   NBM  CAQ   107.42  3.000
 ED4  HAAB  CAA  HAAA  108.89  3.000
 ED4  HAAB  CAA  HAA   108.96  3.000
 ED4  HAAA  CAA  HAA   109.43  3.000
 ED4  HAAB  CAA  NBM   108.89  3.000
 ED4  HAAA  CAA  NBM   110.31  3.000
 ED4  HAA   CAA  NBM   110.32  3.000
 ED4  HAR   CAR  NBM   122.81  3.000
 ED4  HAR   CAR  CBH   132.62  3.000
 ED4  NBM   CAR  CBH   104.58  3.000
 ED4  HAZA  CAZ  HAZ   104.82  3.000
 ED4  HAZA  CAZ  CBI   109.55  3.000
 ED4  HAZ   CAZ  CBI   109.62  3.000
 ED4  HAZA  CAZ  NBL   108.27  3.000
 ED4  HAZ   CAZ  NBL   110.18  3.000
 ED4  CBI   CAZ  NBL   113.99  3.000
 ED4  HBI   CBI  CAS   108.03  3.000
 ED4  HBI   CBI  CAT   107.88  3.000
 ED4  CAS   CBI  CAT   110.80  3.000
 ED4  HBI   CBI  CAZ   108.20  3.000
 ED4  CAS   CBI  CAZ   112.33  3.000
 ED4  CAT   CBI  CAZ   109.46  3.000
 ED4  HATA  CAT  HAT   106.75  3.000
 ED4  HATA  CAT  CAV   109.05  3.000
 ED4  HAT   CAT  CAV   109.43  3.000
 ED4  HATA  CAT  CBI   110.16  3.000
 ED4  HAT   CAT  CBI   110.00  3.000
 ED4  CAV   CAT  CBI   111.33  3.000
 ED4  HAVA  CAV  HAV   107.25  3.000
 ED4  HAVA  CAV  NBJ   110.18  3.000
 ED4  HAV   CAV  NBJ   107.89  3.000
 ED4  HAVA  CAV  CAT   111.25  3.000
 ED4  HAV   CAV  CAT   109.89  3.000
 ED4  NBJ   CAV  CAT   110.28  3.000
 ED4  HASA  CAS  HAS   107.08  3.000
 ED4  HASA  CAS  CAU   108.81  3.000
 ED4  HAS   CAS  CAU   108.61  3.000
 ED4  HASA  CAS  CBI   110.49  3.000
 ED4  HAS   CAS  CBI   110.22  3.000
 ED4  CAU   CAS  CBI   111.51  3.000
 ED4  HAUA  CAU  HAU   106.96  3.000
 ED4  HAUA  CAU  NBJ   107.31  3.000
 ED4  HAU   CAU  NBJ   110.96  3.000
 ED4  HAUA  CAU  CAS   109.63  3.000
 ED4  HAU   CAU  CAS   111.19  3.000
 ED4  NBJ   CAU  CAS   110.63  3.000
 ED4  CBD   NBJ  CAU   123.52  3.000
 ED4  CBD   NBJ  CAV   118.52  3.000
 ED4  CAU   NBJ  CAV   112.08  3.000
 ED4  OBC   CBD  OAG   124.73  3.000
 ED4  OAG   CBD  NBJ   123.52  3.000
 ED4  OBC   CBD  NBJ   111.75  3.000
 ED4  CBO   OBC  CBD   122.71  3.000
 ED4  CAC   CBO  CAD   109.79  3.000
 ED4  CAC   CBO  CAE   111.57  3.000
 ED4  CAD   CBO  CAE   109.52  3.000
 ED4  CAE   CBO  OBC   111.54  3.000
 ED4  CAC   CBO  OBC   110.95  3.000
 ED4  CAD   CBO  OBC   103.14  3.000
 ED4  HAEB  CAE  HAEA  108.08  3.000
 ED4  HAEB  CAE  HAE   108.31  3.000
 ED4  HAEA  CAE  HAE   107.38  3.000
 ED4  HAEB  CAE  CBO   112.77  3.000
 ED4  HAEA  CAE  CBO   108.89  3.000
 ED4  HAE   CAE  CBO   111.21  3.000
 ED4  HADB  CAD  HADA  107.76  3.000
 ED4  HADB  CAD  HAD   108.21  3.000
 ED4  HADA  CAD  HAD   107.97  3.000
 ED4  HADB  CAD  CBO   111.49  3.000
 ED4  HADA  CAD  CBO   109.73  3.000
 ED4  HAD   CAD  CBO   111.55  3.000
 ED4  HACB  CAC  HACA  107.57  3.000
 ED4  HACB  CAC  HAC   108.69  3.000
 ED4  HACA  CAC  HAC   107.80  3.000
 ED4  HACB  CAC  CBO   111.03  3.000
 ED4  HACA  CAC  CBO   109.15  3.000
 ED4  HAC   CAC  CBO   112.43  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
 ED4  CONST_01  CBF  CAN  CAL  CBE     0.00   0.0  0
 ED4  CONST_02  CBF  CAM  CAK  CBE     0.00   0.0  0
 ED4  CONST_03  CAN  CAL  CBE  CAK     0.00   0.0  0
 ED4  CONST_04  CAN  CBF  CAM  CAK     0.00   0.0  0
 ED4  CONST_05  CAL  CBE  CAK  CAM     0.00   0.0  0
 ED4  CONST_06  CAL  CAN  CBF  CAM     0.00   0.0  0
 ED4  CONST_07  NBA  CAP  NBN  CBG     0.00   0.0  0
 ED4  CONST_08  CAP  NBA  CAO  CBG     0.00   0.0  0
 ED4  CONST_09  NBA  CAO  CBG  NBN     0.00   0.0  0
 ED4  CONST_10  CAO  NBA  CAP  NBN     0.00   0.0  0
 ED4  CONST_11  CAO  CBG  NBN  CAP     0.00   0.0  0
 ED4  CONST_12  CAQ  NBM  CAR  CBH     0.00   0.0  0
 ED4  CONST_13  NBM  CAQ  NBB  CBH     0.00   0.0  0
 ED4  CONST_14  NBM  CAR  CBH  NBB     0.00   0.0  0
 ED4  CONST_15  CAR  NBM  CAQ  NBB     0.00   0.0  0
 ED4  CONST_16  CAR  CBH  NBB  CAQ     0.00   0.0  0
 ED4  CONST_17  CAN  CAL  CBE  CAJ   180.00   0.0  0
 ED4  CONST_18  CAM  CAK  CBE  CAJ   180.00   0.0  0
 ED4  CONST_19  NBK  CBF  CAM  CAK   180.00   0.0  0
 ED4  CONST_20  NBK  CBF  CAN  CAL   180.00   0.0  0
 ED4  CONST_21  CAP  NBN  CBG  CAY   180.00   0.0  0
 ED4  CONST_22  NBA  CAO  CBG  CAY   180.00   0.0  0
 ED4  CONST_23  CAO  CBG  NBN  CAB   180.00   0.0  0
 ED4  CONST_24  NBA  CAP  NBN  CAB   180.00   0.0  0
 ED4  CONST_25  NBM  CAR  CBH  SBP   180.00   0.0  0
 ED4  CONST_26  CAQ  NBB  CBH  SBP   180.00   0.0  0
 ED4  CONST_27  CAA  NBM  CAR  CBH   180.00   0.0  0
 ED4  CONST_28  CAA  NBM  CAQ  NBB   180.00   0.0  0
 ED4  CONST_29  HAN  CAN  CAL  CBE   180.00   0.0  0
 ED4  CONST_30  HAM  CAM  CAK  CBE   180.00   0.0  0
 ED4  CONST_31  HAL  CAL  CBE  CAK   180.00   0.0  0
 ED4  CONST_32  HAK  CAK  CBE  CAL   180.00   0.0  0
 ED4  CONST_33  HAP  CAP  NBN  CBG   180.00   0.0  0
 ED4  CONST_34  HAO  CAO  CBG  NBN   180.00   0.0  0
 ED4  CONST_35  HAQ  CAQ  NBB  CBH   180.00   0.0  0
 ED4  CONST_36  HAR  CAR  CBH  NBB   180.00   0.0  0
 ED4  CONST_37  CAW  NBK  CBF  CAM     0.00   0.0  0
 ED4  CONST_38  CAY  NBK  CBF  CAM   180.00   0.0  0
 ED4  CONST_39  CAW  NBK  CBF  CAN   180.00   0.0  0
 ED4  CONST_40  CAY  NBK  CBF  CAN     0.00   0.0  0
 ED4  Var_01    NBJ  CAV  CAT  CBI   -55.74  30.0  1
 ED4  Var_02    NBJ  CAU  CAS  CBI    54.77  30.0  1
 ED4  Var_03    CAU  NBJ  CAV  CAT    61.07  30.0  1
 ED4  Var_04    CAS  CAU  NBJ  CAV   -60.64  30.0  1
 ED4  Var_05    CBG  CAY  NBK  CBF   121.69  30.0  3
 ED4  Var_06    NBN  CBG  CAY  NBK   -65.14  30.0  2
 ED4  Var_07    CAR  CBH  SBP  NBL   102.52  30.0  2
 ED4  Var_08    OBC  CBD  NBJ  CAV   164.23  30.0  2
 ED4  Var_09    HAB  CAB  NBN  CBG    68.35  30.0  2
 ED4  Var_10    HAA  CAA  NBM  CAQ   119.60  30.0  2
 ED4  Var_11    CAX  CAW  NBK  CBF    71.35  30.0  3
 ED4  Var_12    CBH  SBP  NBL  CAX    85.61  30.0  2
 ED4  Var_13    CBI  CAZ  NBL  CAX    99.79  30.0  3
 ED4  Var_14    NBL  CAX  CAW  NBK  -174.15  30.0  3
 ED4  Var_15    SBP  NBL  CAX  CAW   -90.48  30.0  3
 ED4  Var_16    CAD  CBO  OBC  CBD   177.93  30.0  3
 ED4  Var_17    HAD  CAD  CBO  OBC    62.02  30.0  3
 ED4  Var_18    HAC  CAC  CBO  OBC    68.52  30.0  3
 ED4  Var_19    HAE  CAE  CBO  OBC    52.70  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
 ED4  chir_01  CBI  CAZ  CAT  CAS  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
 ED4  plan-1  CAY  0.020
 ED4  plan-1  CBG  0.020
 ED4  plan-1  NBN  0.020
 ED4  plan-1  CAB  0.020
 ED4  plan-1  CAP  0.020
 ED4  plan-1  NBA  0.020
 ED4  plan-1  CAO  0.020
 ED4  plan-1  HAP  0.020
 ED4  plan-1  HAO  0.020
 ED4  plan-2  SBP  0.020
 ED4  plan-2  CBH  0.020
 ED4  plan-2  NBB  0.020
 ED4  plan-2  CAQ  0.020
 ED4  plan-2  NBM  0.020
 ED4  plan-2  CAA  0.020
 ED4  plan-2  CAR  0.020
 ED4  plan-2  HAQ  0.020
 ED4  plan-2  HAR  0.020
 ED4  plan-3  NAF  0.020
 ED4  plan-3  CAJ  0.020
 ED4  plan-3  CBE  0.020
 ED4  plan-3  CAK  0.020
 ED4  plan-3  CAM  0.020
 ED4  plan-3  CAL  0.020
 ED4  plan-3  CAN  0.020
 ED4  plan-3  CBF  0.020
 ED4  plan-3  NBK  0.020
 ED4  plan-3  HAK  0.020
 ED4  plan-3  HAM  0.020
 ED4  plan-3  HAL  0.020
 ED4  plan-3  HAN  0.020
 ED4  plan-4  CBF  0.020
 ED4  plan-4  NBK  0.020
 ED4  plan-4  CAY  0.020
 ED4  plan-4  CAW  0.020
 ED4  plan-5  NBJ  0.020
 ED4  plan-5  CBD  0.020
 ED4  plan-5  OAG  0.020
 ED4  plan-5  OBC  0.020

