# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 10 10:51:19 2022
#   Inital geometry file: a 383 line input string
#   Ligand name: (3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N3CCOCC3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(cc4)N5CCOCC5)OC1=O
#
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
 8I2  8I2  "(3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone"
  ligand  170  80  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8I2
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
 8I2  C1   C  CH3   0  -0.702  157.3648  162.8532  131.6745
 8I2  C12  C  CH1   0  -0.084  160.8252  156.1111  133.2788
 8I2  C14  C  C     0   0.549  160.0624  155.0222  132.5229
 8I2  C17  C  CH1   0  -0.253  159.4399  153.8726  130.5065
 8I2  C19  C  C     0   0.645  158.0594  154.5226  130.3708
 8I2  C2   C  CH1   0  -0.102  156.9936  161.6077  132.4703
 8I2  C22  C  CH1   0  -0.097  155.7312  153.9422  130.0395
 8I2  C24  C  C     0   0.564  155.1987  154.2281  131.4494
 8I2  C27  C  CH1   0  -0.257  153.4839  154.0282  133.0978
 8I2  C29  C  C     0   0.637  153.6803  155.4044  133.7149
 8I2  C32  C  CH1   0  -0.079  152.8479  157.5965  133.3776
 8I2  C34  C  C     0   0.542  153.4569  158.8966  132.8509
 8I2  C37  C  CH1   0  -0.256  153.7698  160.4507  131.0562
 8I2  C39  C  C     0   0.652  154.7129  161.3483  131.8506
 8I2  C4   C  C     0   0.547  158.2214  160.7103  132.6575
 8I2  C42  C  CH2   0  -0.401  152.3729  161.0603  130.9554
 8I2  C43  C  CH1   0  -0.253  151.4241  160.3363  129.9983
 8I2  C44  C  CH3   0  -0.648  150.0152  160.8983  130.1644
 8I2  C45  C  CH3   0  -0.658  151.8699  160.4506  128.5434
 8I2  C47  C  CH2   0  -0.551  151.3404  157.6406  133.0686
 8I2  C48  C  CR6   0   0.093  150.6435  156.3977  133.5401
 8I2  C49  C  CR16  0  -0.276  150.4704  156.1333  134.8974
 8I2  C50  C  CR16  0  -0.322  149.8825  154.9643  135.3411
 8I2  C51  C  CR6   0   0.362  149.4337  153.9845  134.4389
 8I2  C52  C  CR16  0  -0.345  149.6081  154.2523  133.0748
 8I2  C53  C  CR16  0  -0.303  150.1939  155.4366  132.6463
 8I2  C55  C  CH2   0  -0.335  148.3823  151.8568  133.9049
 8I2  C56  C  CH2   0  -0.185  147.4891  150.8054  134.5377
 8I2  C58  C  CH2   0  -0.187  148.4251  151.1285  136.6161
 8I2  C59  C  CH2   0  -0.332  149.3694  152.1880  136.0852
 8I2  C60  C  CH2   0  -0.403  154.0631  152.9089  133.9648
 8I2  C61  C  CH1   0  -0.236  153.8013  151.4995  133.4309
 8I2  C62  C  CH3   0  -0.649  154.6049  150.4903  134.2452
 8I2  C63  C  CH3   0  -0.676  152.3216  151.1299  133.4618
 8I2  C65  C  CH3   0  -0.704  155.4014  155.0082  129.0032
 8I2  C66  C  CH2   0  -0.398  159.4340  152.4212  131.0113
 8I2  C67  C  CH1   0  -0.240  160.8092  151.8614  131.3748
 8I2  C68  C  CH3   0  -0.650  160.6436  150.4515  131.9355
 8I2  C69  C  CH3   0  -0.663  161.7706  151.8480  130.1912
 8I2  C7   C  CH1   0  -0.262  160.0300  159.3758  131.7723
 8I2  C71  C  CH2   0  -0.569  162.2629  155.6990  133.6223
 8I2  C72  C  CR6   0   0.109  163.0572  156.8711  134.1226
 8I2  C73  C  CR16  0  -0.284  162.8057  157.4553  135.3604
 8I2  C74  C  CR16  0  -0.346  163.4571  158.6064  135.7699
 8I2  C75  C  CR6   0   0.390  164.4021  159.2386  134.9408
 8I2  C76  C  CR16  0  -0.349  164.6761  158.6305  133.7041
 8I2  C77  C  CR16  0  -0.289  164.0112  157.4794  133.3162
 8I2  C79  C  CH2   0  -0.338  164.5347  161.2093  136.4127
 8I2  C80  C  CH2   0  -0.177  164.8515  162.6700  136.1461
 8I2  C82  C  CH2   0  -0.171  166.9663  161.8432  135.4617
 8I2  C83  C  CH2   0  -0.344  166.1448  160.9293  134.5736
 8I2  C84  C  CH2   0  -0.413  161.2108  160.1388  132.4010
 8I2  C85  C  CH1   0  -0.240  161.4665  161.5289  131.8218
 8I2  C86  C  CH3   0  -0.658  162.6381  162.1664  132.5646
 8I2  C87  C  CH3   0  -0.665  161.7451  161.4909  130.3228
 8I2  C9   C  C     0   0.646  159.7522  158.0668  132.4929
 8I2  N16  N  NT    0  -0.453  160.3160  154.7976  131.2134
 8I2  N26  N  NT    0  -0.457  153.9014  153.9628  131.7062
 8I2  N36  N  NT    0  -0.459  153.7456  159.0735  131.5461
 8I2  N54  N  NT    0  -0.520  148.8164  152.8238  134.8959
 8I2  N6   N  NT    0  -0.454  158.8010  160.1262  131.5818
 8I2  N78  N  NT    0  -0.523  165.0316  160.3918  135.3248
 8I2  O10  O  O     0  -0.417  158.6840  157.7030  132.9024
 8I2  O11  O  O2    0  -0.461  160.8680  157.3500  132.5814
 8I2  O15  O  O     0  -0.472  159.2679  154.3467  133.1572
 8I2  O20  O  O     0  -0.432  157.9009  155.7124  130.3761
 8I2  O21  O  O2    0  -0.462  157.1154  153.6166  130.1564
 8I2  O25  O  O     0  -0.469  155.9468  154.6281  132.3255
 8I2  O30  O  O     0  -0.416  153.9673  155.5943  134.8646
 8I2  O31  O  O2    0  -0.474  153.3643  156.3795  132.8505
 8I2  O35  O  O     0  -0.473  153.4994  159.8275  133.6438
 8I2  O40  O  O     0  -0.430  154.4266  162.4309  132.2848
 8I2  O41  O  O2    0  -0.470  155.9379  160.8302  131.8922
 8I2  O5   O  O     0  -0.470  158.7096  160.6498  133.7739
 8I2  O57  O  O2    0  -0.475  148.1063  150.1734  135.6327
 8I2  O81  O  O2    0  -0.488  166.2304  162.9276  135.9873
 8I2  H1   H  HCH3  0   0.258  158.2483  163.3058  132.1269
 8I2  H2   H  HCH3  0   0.245  157.6011  162.6365  130.6344
 8I2  H3   H  HCH3  0   0.266  156.5709  163.5941  131.7002
 8I2  H4   H  HCH1  0   0.285  160.2797  156.2516  134.2145
 8I2  H5   H  HCH1  0   0.304  159.8199  153.8413  129.4797
 8I2  H6   H  HCH1  0   0.280  156.6975  161.9053  133.4779
 8I2  H7   H  HCH1  0   0.286  155.3032  152.9987  129.6957
 8I2  H8   H  HCH1  0   0.311  152.3937  153.9157  133.0952
 8I2  H9   H  HCH1  0   0.287  152.9994  157.6246  134.4567
 8I2  H10  H  HCH1  0   0.298  154.2091  160.4084  130.0556
 8I2  H11  H  HCH2  0   0.241  151.9243  161.1047  131.9506
 8I2  H12  H  HCH2  0   0.235  152.4718  162.0960  130.6189
 8I2  H13  H  HCH1  0   0.231  151.3845  159.2745  130.2647
 8I2  H14  H  HCH3  0   0.226  149.6596  160.7794  131.1894
 8I2  H15  H  HCH3  0   0.215  149.9874  161.9638  129.9241
 8I2  H16  H  HCH3  0   0.227  149.3080  160.3925  129.5054
 8I2  H17  H  HCH3  0   0.230  151.1671  159.9413  127.8823
 8I2  H18  H  HCH3  0   0.218  151.9153  161.4976  128.2338
 8I2  H19  H  HCH3  0   0.228  152.8528  160.0128  128.3617
 8I2  H20  H  HCH3  0   0.249  152.9955  157.4081  130.4498
 8I2  H21  H  HCH3  0   0.263  154.1837  158.4069  129.6317
 8I2  H22  H  HCH3  0   0.262  154.7107  157.3180  130.8974
 8I2  H23  H  HCH2  0   0.278  151.1889  157.7632  131.9935
 8I2  H24  H  HCH2  0   0.273  150.9266  158.5289  133.5524
 8I2  H25  H  HCR6  0   0.249  150.7989  156.8592  135.6330
 8I2  H26  H  HCR6  0   0.261  149.7575  154.8309  136.4067
 8I2  H27  H  HCR6  0   0.266  149.3078  153.5370  132.3228
 8I2  H28  H  HCR6  0   0.249  150.3156  155.5967  131.5811
 8I2  H30  H  HCH2  0   0.254  147.7949  152.3557  133.1324
 8I2  H31  H  HCH2  0   0.242  147.2558  150.0384  133.7981
 8I2  H32  H  HCH2  0   0.204  146.5446  151.2740  134.8491
 8I2  H33  H  HCH2  0   0.205  147.5120  151.6113  136.9926
 8I2  H34  H  HCH2  0   0.242  148.8974  150.6047  137.4482
 8I2  H35  H  HCH2  0   0.258  149.5190  152.9179  136.8783
 8I2  H36  H  HCH2  0   0.231  150.3481  151.7383  135.8668
 8I2  H37  H  HCH2  0   0.244  155.1358  153.0545  134.0952
 8I2  H38  H  HCH2  0   0.235  153.6176  152.9917  134.9600
 8I2  H39  H  HCH1  0   0.223  154.1524  151.4432  132.3943
 8I2  H40  H  HCH3  0   0.225  155.6737  150.7078  134.2090
 8I2  H41  H  HCH3  0   0.214  154.2976  150.5032  135.2937
 8I2  H42  H  HCH3  0   0.226  154.4584  149.4760  133.8706
 8I2  H43  H  HCH3  0   0.232  152.1619  150.1237  133.0709
 8I2  H44  H  HCH3  0   0.226  151.9443  151.1479  134.4869
 8I2  H45  H  HCH3  0   0.228  151.6968  151.8040  132.8741
 8I2  H46  H  HCH3  0   0.271  152.0863  153.1292  131.1135
 8I2  H47  H  HCH3  0   0.260  152.4623  154.6597  130.3245
 8I2  H48  H  HCH3  0   0.263  153.2856  153.1654  129.8484
 8I2  H49  H  HCH3  0   0.263  155.9028  154.7766  128.0636
 8I2  H50  H  HCH3  0   0.256  154.3306  155.0028  128.8057
 8I2  H51  H  HCH3  0   0.258  155.6847  156.0087  129.3112
 8I2  H52  H  HCH2  0   0.240  158.7673  152.3128  131.8642
 8I2  H53  H  HCH2  0   0.230  159.0183  151.8031  130.2103
 8I2  H54  H  HCH1  0   0.225  161.2452  152.4816  132.1640
 8I2  H55  H  HCH3  0   0.224  159.9855  150.4420  132.8061
 8I2  H56  H  HCH3  0   0.213  160.2154  149.7799  131.1876
 8I2  H57  H  HCH3  0   0.226  161.6044  150.0345  132.2414
 8I2  H58  H  HCH3  0   0.229  162.7253  151.4017  130.4741
 8I2  H59  H  HCH3  0   0.215  161.3643  151.2597  129.3646
 8I2  H60  H  HCH3  0   0.231  161.9864  152.8474  129.8123
 8I2  H61  H  HCH1  0   0.304  160.3533  159.0875  130.7667
 8I2  H62  H  HCH3  0   0.260  162.0509  155.9794  130.9102
 8I2  H63  H  HCH3  0   0.257  161.5423  155.0121  129.5536
 8I2  H64  H  HCH3  0   0.251  160.6459  156.4758  129.9560
 8I2  H65  H  HCH2  0   0.266  162.7640  155.2551  132.7601
 8I2  H66  H  HCH2  0   0.277  162.1890  154.9098  134.3744
 8I2  H67  H  HCR6  0   0.243  162.0787  157.0071  136.0293
 8I2  H68  H  HCR6  0   0.261  163.2362  159.0028  136.7519
 8I2  H69  H  HCR6  0   0.260  165.3876  159.0694  133.0180
 8I2  H70  H  HCR6  0   0.242  164.2326  157.0576  132.3420
 8I2  H71  H  HCH2  0   0.234  164.9421  160.8983  137.3830
 8I2  H72  H  HCH2  0   0.255  163.4478  161.1244  136.4834
 8I2  H73  H  HCH2  0   0.241  164.4945  163.2706  136.9853
 8I2  H74  H  HCH2  0   0.213  164.2950  162.9920  135.2559
 8I2  H75  H  HCH2  0   0.240  167.7968  162.2512  134.8820
 8I2  H76  H  HCH2  0   0.209  167.3979  161.2446  136.2739
 8I2  H77  H  HCH2  0   0.234  165.8195  161.4592  133.6678
 8I2  H78  H  HCH2  0   0.256  166.8041  160.1211  134.2472
 8I2  H79  H  HCH2  0   0.243  161.0888  160.2148  133.4805
 8I2  H80  H  HCH2  0   0.248  162.1043  159.5322  132.2331
 8I2  H81  H  HCH1  0   0.229  160.5854  162.1562  131.9913
 8I2  H82  H  HCH3  0   0.227  162.4509  162.2167  133.6392
 8I2  H83  H  HCH3  0   0.216  163.5558  161.5913  132.4160
 8I2  H84  H  HCH3  0   0.228  162.8230  163.1818  132.2111
 8I2  H85  H  HCH3  0   0.231  161.9961  162.4846  129.9485
 8I2  H86  H  HCH3  0   0.216  162.5866  160.8302  130.1004
 8I2  H87  H  HCH3  0   0.231  160.8872  161.1404  129.7472
 8I2  H88  H  HCH3  0   0.262  157.4085  160.6412  130.0641
 8I2  H89  H  HCH3  0   0.251  158.8839  159.8892  129.5151
 8I2  H90  H  HCH3  0   0.249  157.6400  158.9097  130.2982
 8I2  C46  C  CH3   0  -0.539  153.9087  157.9856  130.5942
 8I2  C64  C  CH3   0  -0.563  152.8913  153.7257  130.6926
 8I2  C70  C  CH3   0  -0.546  161.1769  155.6212  130.3774
 8I2  C88  C  CH3   0  -0.540  158.1388  159.8812  130.3081
 8I2  H29  H  HCH2  0   0.228  149.2367  151.3745  133.4065

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
 8I2  O57  C56  single    1.407  0.020  1.407
 8I2  O57  C58  single    1.407  0.020  1.407
 8I2  C56  C55  single    1.518  0.020  1.518
 8I2  O81  C82  single    1.412  0.020  1.412
 8I2  O81  C80  single    1.412  0.020  1.412
 8I2  C82  C83  single    1.516  0.020  1.516
 8I2  C55  N54  single    1.451  0.020  1.451
 8I2  C58  C59  single    1.515  0.020  1.515
 8I2  C83  N78  single    1.447  0.020  1.447
 8I2  C59  N54  single    1.458  0.020  1.458
 8I2  C65  C22  single    1.523  0.020  1.523
 8I2  C80  C79  single    1.518  0.020  1.518
 8I2  C76  C77  aromatic  1.385  0.020  1.385
 8I2  C76  C75  aromatic  1.405  0.020  1.405
 8I2  N78  C75  single    1.369  0.020  1.369
 8I2  N78  C79  single    1.449  0.020  1.449
 8I2  O40  C39  double    1.201  0.020  1.201
 8I2  N54  C51  single    1.392  0.020  1.392
 8I2  C64  N26  single    1.450  0.020  1.450
 8I2  C88  N6   single    1.456  0.020  1.456
 8I2  C46  N36  single    1.455  0.020  1.455
 8I2  C52  C51  aromatic  1.401  0.020  1.401
 8I2  C52  C53  aromatic  1.389  0.020  1.389
 8I2  C70  N16  single    1.455  0.020  1.455
 8I2  C77  C72  aromatic  1.389  0.020  1.389
 8I2  C75  C74  aromatic  1.407  0.020  1.407
 8I2  O30  C29  double    1.200  0.020  1.200
 8I2  C87  C85  single    1.525  0.020  1.525
 8I2  C51  C50  aromatic  1.406  0.020  1.406
 8I2  C39  C37  single    1.525  0.020  1.525
 8I2  C39  O41  single    1.331  0.020  1.331
 8I2  C53  C48  aromatic  1.387  0.020  1.387
 8I2  C22  C24  single    1.534  0.020  1.534
 8I2  C22  O21  single    1.427  0.020  1.427
 8I2  C29  O31  single    1.341  0.020  1.341
 8I2  C29  C27  single    1.521  0.020  1.521
 8I2  N26  C24  single    1.349  0.020  1.349
 8I2  N26  C27  single    1.454  0.020  1.454
 8I2  C37  N36  single    1.462  0.020  1.462
 8I2  C37  C42  single    1.527  0.020  1.527
 8I2  O31  C32  single    1.423  0.020  1.423
 8I2  C45  C43  single    1.526  0.020  1.526
 8I2  N36  C34  single    1.348  0.020  1.348
 8I2  C7   N6   single    1.452  0.020  1.452
 8I2  C7   C9   single    1.520  0.020  1.520
 8I2  C7   C84  single    1.540  0.020  1.540
 8I2  N6   C4   single    1.354  0.020  1.354
 8I2  O11  C9   single    1.329  0.020  1.329
 8I2  O11  C12  single    1.422  0.020  1.422
 8I2  C9   O10  double    1.200  0.020  1.200
 8I2  C69  C67  single    1.525  0.020  1.525
 8I2  C24  O25  double    1.220  0.020  1.220
 8I2  C27  C60  single    1.530  0.020  1.530
 8I2  O41  C2   single    1.433  0.020  1.433
 8I2  N16  C17  single    1.457  0.020  1.457
 8I2  N16  C14  single    1.353  0.020  1.353
 8I2  C72  C71  single    1.502  0.020  1.502
 8I2  C72  C73  aromatic  1.392  0.020  1.392
 8I2  C74  C73  aromatic  1.385  0.020  1.385
 8I2  C17  C19  single    1.532  0.020  1.532
 8I2  C17  C66  single    1.537  0.020  1.537
 8I2  C50  C49  aromatic  1.382  0.020  1.382
 8I2  C85  C84  single    1.528  0.020  1.528
 8I2  C85  C86  single    1.527  0.020  1.527
 8I2  O21  C19  single    1.326  0.020  1.326
 8I2  C19  O20  double    1.200  0.020  1.200
 8I2  C48  C49  aromatic  1.394  0.020  1.394
 8I2  C48  C47  single    1.501  0.020  1.501
 8I2  C34  C32  single    1.529  0.020  1.529
 8I2  C34  O35  double    1.223  0.020  1.223
 8I2  C71  C12  single    1.534  0.020  1.534
 8I2  C32  C47  single    1.540  0.020  1.540
 8I2  C42  C43  single    1.530  0.020  1.530
 8I2  C43  C44  single    1.526  0.020  1.526
 8I2  C4   C2   single    1.532  0.020  1.532
 8I2  C4   O5   double    1.220  0.020  1.220
 8I2  C12  C14  single    1.529  0.020  1.529
 8I2  C2   C1   single    1.524  0.020  1.524
 8I2  C14  O15  double    1.221  0.020  1.221
 8I2  C63  C61  single    1.525  0.020  1.525
 8I2  C67  C66  single    1.529  0.020  1.529
 8I2  C67  C68  single    1.526  0.020  1.526
 8I2  C60  C61  single    1.530  0.020  1.530
 8I2  C61  C62  single    1.526  0.020  1.526
 8I2  C1   H1   single    0.970  0.020  1.090
 8I2  C1   H2   single    0.970  0.020  1.090
 8I2  C1   H3   single    0.970  0.020  1.090
 8I2  C12  H4   single    0.970  0.020  1.090
 8I2  C17  H5   single    0.970  0.020  1.090
 8I2  C2   H6   single    0.970  0.020  1.090
 8I2  C22  H7   single    0.970  0.020  1.090
 8I2  C27  H8   single    0.970  0.020  1.090
 8I2  C32  H9   single    0.970  0.020  1.090
 8I2  C37  H10  single    0.970  0.020  1.090
 8I2  C42  H11  single    0.970  0.020  1.090
 8I2  C42  H12  single    0.970  0.020  1.090
 8I2  C43  H13  single    0.970  0.020  1.090
 8I2  C44  H14  single    0.970  0.020  1.090
 8I2  C44  H15  single    0.970  0.020  1.090
 8I2  C44  H16  single    0.970  0.020  1.090
 8I2  C45  H17  single    0.970  0.020  1.090
 8I2  C45  H18  single    0.970  0.020  1.090
 8I2  C45  H19  single    0.970  0.020  1.090
 8I2  C46  H20  single    0.970  0.020  1.090
 8I2  C46  H21  single    0.970  0.020  1.090
 8I2  C46  H22  single    0.970  0.020  1.090
 8I2  C47  H23  single    0.970  0.020  1.090
 8I2  C47  H24  single    0.970  0.020  1.090
 8I2  C49  H25  single    0.930  0.020  1.080
 8I2  C50  H26  single    0.930  0.020  1.080
 8I2  C52  H27  single    0.930  0.020  1.080
 8I2  C53  H28  single    0.930  0.020  1.080
 8I2  C55  H29  single    0.970  0.020  1.090
 8I2  C55  H30  single    0.970  0.020  1.090
 8I2  C56  H31  single    0.970  0.020  1.090
 8I2  C56  H32  single    0.970  0.020  1.090
 8I2  C58  H33  single    0.970  0.020  1.090
 8I2  C58  H34  single    0.970  0.020  1.090
 8I2  C59  H35  single    0.970  0.020  1.090
 8I2  C59  H36  single    0.970  0.020  1.090
 8I2  C60  H37  single    0.970  0.020  1.090
 8I2  C60  H38  single    0.970  0.020  1.090
 8I2  C61  H39  single    0.970  0.020  1.090
 8I2  C62  H40  single    0.970  0.020  1.090
 8I2  C62  H41  single    0.970  0.020  1.090
 8I2  C62  H42  single    0.970  0.020  1.090
 8I2  C63  H43  single    0.970  0.020  1.090
 8I2  C63  H44  single    0.970  0.020  1.090
 8I2  C63  H45  single    0.970  0.020  1.090
 8I2  C64  H46  single    0.970  0.020  1.090
 8I2  C64  H47  single    0.970  0.020  1.090
 8I2  C64  H48  single    0.970  0.020  1.090
 8I2  C65  H49  single    0.970  0.020  1.090
 8I2  C65  H50  single    0.970  0.020  1.090
 8I2  C65  H51  single    0.970  0.020  1.090
 8I2  C66  H52  single    0.970  0.020  1.090
 8I2  C66  H53  single    0.970  0.020  1.090
 8I2  C67  H54  single    0.970  0.020  1.090
 8I2  C68  H55  single    0.970  0.020  1.090
 8I2  C68  H56  single    0.970  0.020  1.090
 8I2  C68  H57  single    0.970  0.020  1.090
 8I2  C69  H58  single    0.970  0.020  1.090
 8I2  C69  H59  single    0.970  0.020  1.090
 8I2  C69  H60  single    0.970  0.020  1.090
 8I2  C7   H61  single    0.970  0.020  1.090
 8I2  C70  H62  single    0.970  0.020  1.090
 8I2  C70  H63  single    0.970  0.020  1.090
 8I2  C70  H64  single    0.970  0.020  1.090
 8I2  C71  H65  single    0.970  0.020  1.090
 8I2  C71  H66  single    0.970  0.020  1.090
 8I2  C73  H67  single    0.930  0.020  1.080
 8I2  C74  H68  single    0.930  0.020  1.080
 8I2  C76  H69  single    0.930  0.020  1.080
 8I2  C77  H70  single    0.930  0.020  1.080
 8I2  C79  H71  single    0.970  0.020  1.090
 8I2  C79  H72  single    0.970  0.020  1.090
 8I2  C80  H73  single    0.970  0.020  1.090
 8I2  C80  H74  single    0.970  0.020  1.090
 8I2  C82  H75  single    0.970  0.020  1.090
 8I2  C82  H76  single    0.970  0.020  1.090
 8I2  C83  H77  single    0.970  0.020  1.090
 8I2  C83  H78  single    0.970  0.020  1.090
 8I2  C84  H79  single    0.970  0.020  1.090
 8I2  C84  H80  single    0.970  0.020  1.090
 8I2  C85  H81  single    0.970  0.020  1.090
 8I2  C86  H82  single    0.970  0.020  1.090
 8I2  C86  H83  single    0.970  0.020  1.090
 8I2  C86  H84  single    0.970  0.020  1.090
 8I2  C87  H85  single    0.970  0.020  1.090
 8I2  C87  H86  single    0.970  0.020  1.090
 8I2  C87  H87  single    0.970  0.020  1.090
 8I2  C88  H88  single    0.970  0.020  1.090
 8I2  C88  H89  single    0.970  0.020  1.090
 8I2  C88  H90  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
 8I2  H3   C1   H2   108.49  3.000
 8I2  H3   C1   H1   107.41  3.000
 8I2  H2   C1   H1   107.64  3.000
 8I2  H3   C1   C2   111.54  3.000
 8I2  H2   C1   C2   112.90  3.000
 8I2  H1   C1   C2   108.65  3.000
 8I2  H4   C12  O11  108.85  3.000
 8I2  H4   C12  C71  108.11  3.000
 8I2  O11  C12  C71  108.39  3.000
 8I2  H4   C12  C14  105.42  3.000
 8I2  C71  C12  C14  112.75  3.000
 8I2  O11  C12  C14  113.13  3.000
 8I2  O15  C14  N16  122.22  3.000
 8I2  O15  C14  C12  117.51  3.000
 8I2  N16  C14  C12  120.21  3.000
 8I2  H5   C17  N16  105.33  3.000
 8I2  H5   C17  C66  106.40  3.000
 8I2  N16  C17  C66  116.27  3.000
 8I2  H5   C17  C19  103.99  3.000
 8I2  C66  C17  C19  115.24  3.000
 8I2  N16  C17  C19  108.39  3.000
 8I2  O21  C19  O20  125.74  3.000
 8I2  O20  C19  C17  122.63  3.000
 8I2  O21  C19  C17  111.47  3.000
 8I2  H6   C2   O41  108.69  3.000
 8I2  H6   C2   C4   105.32  3.000
 8I2  O41  C2   C4   108.78  3.000
 8I2  H6   C2   C1   108.98  3.000
 8I2  C4   C2   C1   110.32  3.000
 8I2  O41  C2   C1   114.35  3.000
 8I2  H7   C22  O21  102.06  3.000
 8I2  H7   C22  C65  107.81  3.000
 8I2  O21  C22  C65  115.19  3.000
 8I2  H7   C22  C24  108.33  3.000
 8I2  O21  C22  C24  107.70  3.000
 8I2  C65  C22  C24  114.82  3.000
 8I2  O25  C24  N26  121.18  3.000
 8I2  O25  C24  C22  120.56  3.000
 8I2  N26  C24  C22  118.18  3.000
 8I2  H8   C27  N26  106.18  3.000
 8I2  H8   C27  C60  107.63  3.000
 8I2  N26  C27  C60  113.62  3.000
 8I2  H8   C27  C29  102.85  3.000
 8I2  C60  C27  C29  112.53  3.000
 8I2  N26  C27  C29  113.07  3.000
 8I2  O31  C29  O30  123.98  3.000
 8I2  O31  C29  C27  111.47  3.000
 8I2  O30  C29  C27  124.24  3.000
 8I2  H9   C32  O31  109.77  3.000
 8I2  H9   C32  C47  109.51  3.000
 8I2  O31  C32  C47  107.78  3.000
 8I2  H9   C32  C34  105.29  3.000
 8I2  C47  C32  C34  107.25  3.000
 8I2  O31  C32  C34  117.06  3.000
 8I2  O35  C34  N36  121.33  3.000
 8I2  O35  C34  C32  115.94  3.000
 8I2  N36  C34  C32  122.02  3.000
 8I2  H10  C37  N36  106.07  3.000
 8I2  H10  C37  C42  108.81  3.000
 8I2  N36  C37  C42  112.52  3.000
 8I2  H10  C37  C39  104.53  3.000
 8I2  C42  C37  C39  111.41  3.000
 8I2  N36  C37  C39  112.96  3.000
 8I2  O41  C39  O40  123.99  3.000
 8I2  O41  C39  C37  110.88  3.000
 8I2  O40  C39  C37  124.85  3.000
 8I2  O5   C4   N6   122.29  3.000
 8I2  O5   C4   C2   117.49  3.000
 8I2  N6   C4   C2   119.90  3.000
 8I2  H12  C42  H11  106.20  3.000
 8I2  H12  C42  C43  108.16  3.000
 8I2  H11  C42  C43  109.54  3.000
 8I2  H12  C42  C37  108.40  3.000
 8I2  H11  C42  C37  109.36  3.000
 8I2  C43  C42  C37  114.81  3.000
 8I2  H13  C43  C45  108.36  3.000
 8I2  H13  C43  C44  107.29  3.000
 8I2  C45  C43  C44  110.24  3.000
 8I2  H13  C43  C42  109.20  3.000
 8I2  C44  C43  C42  109.28  3.000
 8I2  C45  C43  C42  112.33  3.000
 8I2  H16  C44  H15  107.62  3.000
 8I2  H16  C44  H14  107.79  3.000
 8I2  H15  C44  H14  107.73  3.000
 8I2  H16  C44  C43  111.22  3.000
 8I2  H15  C44  C43  111.02  3.000
 8I2  H14  C44  C43  111.29  3.000
 8I2  H19  C45  H18  107.44  3.000
 8I2  H19  C45  H17  106.98  3.000
 8I2  H18  C45  H17  107.60  3.000
 8I2  H19  C45  C43  113.07  3.000
 8I2  H18  C45  C43  110.73  3.000
 8I2  H17  C45  C43  110.77  3.000
 8I2  H24  C47  H23  106.97  3.000
 8I2  H24  C47  C48  111.00  3.000
 8I2  H23  C47  C48  109.73  3.000
 8I2  H24  C47  C32  107.77  3.000
 8I2  H23  C47  C32  109.66  3.000
 8I2  C48  C47  C32  111.59  3.000
 8I2  C53  C48  C49  117.11  3.000
 8I2  C49  C48  C47  121.38  3.000
 8I2  C53  C48  C47  121.46  3.000
 8I2  H25  C49  C50  118.51  3.000
 8I2  H25  C49  C48  119.74  3.000
 8I2  C50  C49  C48  121.75  3.000
 8I2  H26  C50  C51  120.64  3.000
 8I2  H26  C50  C49  118.04  3.000
 8I2  C51  C50  C49  121.30  3.000
 8I2  N54  C51  C52  122.30  3.000
 8I2  C52  C51  C50  116.87  3.000
 8I2  N54  C51  C50  120.81  3.000
 8I2  H27  C52  C53  117.84  3.000
 8I2  H27  C52  C51  121.10  3.000
 8I2  C53  C52  C51  121.05  3.000
 8I2  H28  C53  C52  118.45  3.000
 8I2  H28  C53  C48  119.62  3.000
 8I2  C52  C53  C48  121.91  3.000
 8I2  H30  C55  H29  107.32  3.000
 8I2  H30  C55  N54  109.86  3.000
 8I2  H29  C55  N54  111.67  3.000
 8I2  H30  C55  C56  107.16  3.000
 8I2  H29  C55  C56  110.00  3.000
 8I2  N54  C55  C56  110.66  3.000
 8I2  H32  C56  H31  107.94  3.000
 8I2  H32  C56  O57  110.37  3.000
 8I2  H31  C56  O57  107.80  3.000
 8I2  H32  C56  C55  109.17  3.000
 8I2  H31  C56  C55  109.28  3.000
 8I2  O57  C56  C55  112.18  3.000
 8I2  H34  C58  H33  108.01  3.000
 8I2  H34  C58  O57  107.77  3.000
 8I2  H33  C58  O57  110.44  3.000
 8I2  H34  C58  C59  109.46  3.000
 8I2  H33  C58  C59  109.30  3.000
 8I2  O57  C58  C59  111.77  3.000
 8I2  H36  C59  H35  107.27  3.000
 8I2  H36  C59  N54  110.74  3.000
 8I2  H35  C59  N54  110.74  3.000
 8I2  H36  C59  C58  109.79  3.000
 8I2  H35  C59  C58  107.42  3.000
 8I2  N54  C59  C58  110.76  3.000
 8I2  H38  C60  H37  106.37  3.000
 8I2  H38  C60  C61  108.52  3.000
 8I2  H37  C60  C61  109.46  3.000
 8I2  H38  C60  C27  107.83  3.000
 8I2  H37  C60  C27  110.04  3.000
 8I2  C61  C60  C27  114.30  3.000
 8I2  H39  C61  C63  108.51  3.000
 8I2  H39  C61  C62  107.58  3.000
 8I2  C63  C61  C62  109.87  3.000
 8I2  H39  C61  C60  108.83  3.000
 8I2  C62  C61  C60  109.45  3.000
 8I2  C63  C61  C60  112.47  3.000
 8I2  H42  C62  H41  107.62  3.000
 8I2  H42  C62  H40  107.78  3.000
 8I2  H41  C62  H40  107.75  3.000
 8I2  H42  C62  C61  111.16  3.000
 8I2  H41  C62  C61  110.87  3.000
 8I2  H40  C62  C61  111.49  3.000
 8I2  H45  C63  H44  107.31  3.000
 8I2  H45  C63  H43  107.03  3.000
 8I2  H44  C63  H43  107.50  3.000
 8I2  H45  C63  C61  113.26  3.000
 8I2  H44  C63  C61  110.49  3.000
 8I2  H43  C63  C61  110.99  3.000
 8I2  H51  C65  H50  108.24  3.000
 8I2  H51  C65  H49  108.71  3.000
 8I2  H50  C65  H49  107.16  3.000
 8I2  H51  C65  C22  113.33  3.000
 8I2  H50  C65  C22  109.44  3.000
 8I2  H49  C65  C22  109.77  3.000
 8I2  H53  C66  H52  106.55  3.000
 8I2  H53  C66  C67  108.01  3.000
 8I2  H52  C66  C67  109.18  3.000
 8I2  H53  C66  C17  107.13  3.000
 8I2  H52  C66  C17  110.73  3.000
 8I2  C67  C66  C17  114.87  3.000
 8I2  H54  C67  C69  108.28  3.000
 8I2  H54  C67  C68  107.56  3.000
 8I2  C69  C67  C68  110.21  3.000
 8I2  H54  C67  C66  108.80  3.000
 8I2  C68  C67  C66  109.15  3.000
 8I2  C69  C67  C66  112.70  3.000
 8I2  H57  C68  H56  107.58  3.000
 8I2  H57  C68  H55  107.70  3.000
 8I2  H56  C68  H55  107.72  3.000
 8I2  H57  C68  C67  111.13  3.000
 8I2  H56  C68  C67  111.03  3.000
 8I2  H55  C68  C67  111.50  3.000
 8I2  H60  C69  H59  107.70  3.000
 8I2  H60  C69  H58  106.97  3.000
 8I2  H59  C69  H58  107.53  3.000
 8I2  H60  C69  C67  112.73  3.000
 8I2  H59  C69  C67  110.94  3.000
 8I2  H58  C69  C67  110.73  3.000
 8I2  H61  C7   N6   105.39  3.000
 8I2  H61  C7   C9   105.23  3.000
 8I2  N6   C7   C9   110.64  3.000
 8I2  H61  C7   C84  106.20  3.000
 8I2  C9   C7   C84  111.92  3.000
 8I2  N6   C7   C84  116.51  3.000
 8I2  H66  C71  H65  106.32  3.000
 8I2  H66  C71  C72  111.73  3.000
 8I2  H65  C71  C72  109.74  3.000
 8I2  H66  C71  C12  106.54  3.000
 8I2  H65  C71  C12  111.26  3.000
 8I2  C72  C71  C12  111.13  3.000
 8I2  C77  C72  C73  117.16  3.000
 8I2  C73  C72  C71  121.90  3.000
 8I2  C77  C72  C71  120.77  3.000
 8I2  H67  C73  C74  118.45  3.000
 8I2  H67  C73  C72  119.74  3.000
 8I2  C74  C73  C72  121.81  3.000
 8I2  H68  C74  C75  120.49  3.000
 8I2  H68  C74  C73  118.49  3.000
 8I2  C75  C74  C73  121.01  3.000
 8I2  N78  C75  C76  121.46  3.000
 8I2  N78  C75  C74  121.47  3.000
 8I2  C76  C75  C74  117.07  3.000
 8I2  H69  C76  C77  118.40  3.000
 8I2  H69  C76  C75  120.73  3.000
 8I2  C77  C76  C75  120.84  3.000
 8I2  H70  C77  C76  118.49  3.000
 8I2  H70  C77  C72  119.42  3.000
 8I2  C76  C77  C72  122.08  3.000
 8I2  H72  C79  H71  106.87  3.000
 8I2  H72  C79  N78  110.24  3.000
 8I2  H71  C79  N78  112.13  3.000
 8I2  H72  C79  C80  107.08  3.000
 8I2  H71  C79  C80  110.52  3.000
 8I2  N78  C79  C80  109.84  3.000
 8I2  H74  C80  H73  107.22  3.000
 8I2  H74  C80  O81  110.50  3.000
 8I2  H73  C80  O81  107.78  3.000
 8I2  H74  C80  C79  108.59  3.000
 8I2  H73  C80  C79  109.03  3.000
 8I2  O81  C80  C79  113.53  3.000
 8I2  H76  C82  H75  107.31  3.000
 8I2  H76  C82  O81  110.39  3.000
 8I2  H75  C82  O81  107.88  3.000
 8I2  H76  C82  C83  108.53  3.000
 8I2  H75  C82  C83  109.05  3.000
 8I2  O81  C82  C83  113.50  3.000
 8I2  H78  C83  H77  106.80  3.000
 8I2  H78  C83  N78  110.16  3.000
 8I2  H77  C83  N78  112.30  3.000
 8I2  H78  C83  C82  107.09  3.000
 8I2  H77  C83  C82  110.65  3.000
 8I2  N78  C83  C82  109.68  3.000
 8I2  H80  C84  H79  106.41  3.000
 8I2  H80  C84  C85  108.06  3.000
 8I2  H79  C84  C85  109.33  3.000
 8I2  H80  C84  C7   106.81  3.000
 8I2  H79  C84  C7   110.70  3.000
 8I2  C85  C84  C7   115.11  3.000
 8I2  H81  C85  C87  108.26  3.000
 8I2  H81  C85  C86  107.64  3.000
 8I2  C87  C85  C86  110.39  3.000
 8I2  H81  C85  C84  109.14  3.000
 8I2  C86  C85  C84  108.91  3.000
 8I2  C87  C85  C84  112.37  3.000
 8I2  H84  C86  H83  107.66  3.000
 8I2  H84  C86  H82  107.76  3.000
 8I2  H83  C86  H82  107.58  3.000
 8I2  H84  C86  C85  111.16  3.000
 8I2  H83  C86  C85  111.00  3.000
 8I2  H82  C86  C85  111.50  3.000
 8I2  H87  C87  H86  107.69  3.000
 8I2  H87  C87  H85  107.01  3.000
 8I2  H86  C87  H85  107.68  3.000
 8I2  H87  C87  C85  112.52  3.000
 8I2  H86  C87  C85  110.84  3.000
 8I2  H85  C87  C85  110.89  3.000
 8I2  O11  C9   O10  124.11  3.000
 8I2  O10  C9   C7   125.84  3.000
 8I2  O11  C9   C7   110.03  3.000
 8I2  C70  N16  C17  115.86  3.000
 8I2  C17  N16  C14  117.55  3.000
 8I2  C70  N16  C14  124.96  3.000
 8I2  C64  N26  C27  118.43  3.000
 8I2  C27  N26  C24  116.71  3.000
 8I2  C64  N26  C24  124.68  3.000
 8I2  C46  N36  C37  118.90  3.000
 8I2  C37  N36  C34  116.84  3.000
 8I2  C46  N36  C34  124.01  3.000
 8I2  C59  N54  C55  112.33  3.000
 8I2  C59  N54  C51  117.61  3.000
 8I2  C55  N54  C51  117.66  3.000
 8I2  C88  N6   C7   114.36  3.000
 8I2  C7   N6   C4   118.73  3.000
 8I2  C88  N6   C4   124.93  3.000
 8I2  C83  N78  C79  116.38  3.000
 8I2  C79  N78  C75  121.90  3.000
 8I2  C83  N78  C75  121.42  3.000
 8I2  C9   O11  C12  118.50  3.000
 8I2  C22  O21  C19  123.23  3.000
 8I2  C32  O31  C29  117.94  3.000
 8I2  C39  O41  C2   118.66  3.000
 8I2  C58  O57  C56  109.77  3.000
 8I2  C82  O81  C80  114.25  3.000
 8I2  H22  C46  H21  107.38  3.000
 8I2  H22  C46  H20  109.25  3.000
 8I2  H21  C46  H20  107.47  3.000
 8I2  H22  C46  N36  111.07  3.000
 8I2  H21  C46  N36  108.56  3.000
 8I2  H20  C46  N36  112.89  3.000
 8I2  H48  C64  H47  108.76  3.000
 8I2  H48  C64  H46  106.65  3.000
 8I2  H47  C64  H46  108.01  3.000
 8I2  H48  C64  N26  111.98  3.000
 8I2  H47  C64  N26  111.69  3.000
 8I2  H46  C64  N26  109.57  3.000
 8I2  H64  C70  H63  108.04  3.000
 8I2  H64  C70  H62  108.87  3.000
 8I2  H63  C70  H62  106.64  3.000
 8I2  H64  C70  N16  112.16  3.000
 8I2  H63  C70  N16  108.48  3.000
 8I2  H62  C70  N16  112.42  3.000
 8I2  H90  C88  H89  108.22  3.000
 8I2  H90  C88  H88  108.33  3.000
 8I2  H89  C88  H88  107.02  3.000
 8I2  H90  C88  N6   111.43  3.000
 8I2  H89  C88  N6   108.95  3.000
 8I2  H88  C88  N6   112.70  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
 8I2  CONST_01  C51  C52  C53  C48     0.00   0.0  0
 8I2  CONST_02  C51  C50  C49  C48     0.00   0.0  0
 8I2  CONST_03  C52  C51  C50  C49     0.00   0.0  0
 8I2  CONST_04  C52  C53  C48  C49     0.00   0.0  0
 8I2  CONST_05  C53  C52  C51  C50     0.00   0.0  0
 8I2  CONST_06  C53  C48  C49  C50     0.00   0.0  0
 8I2  CONST_07  C75  C76  C77  C72     0.00   0.0  0
 8I2  CONST_08  C75  C74  C73  C72     0.00   0.0  0
 8I2  CONST_09  C76  C77  C72  C73     0.00   0.0  0
 8I2  CONST_10  C76  C75  C74  C73     0.00   0.0  0
 8I2  CONST_11  C77  C76  C75  C74     0.00   0.0  0
 8I2  CONST_12  C77  C72  C73  C74     0.00   0.0  0
 8I2  CONST_13  N54  C51  C50  C49   180.00   0.0  0
 8I2  CONST_14  N54  C51  C52  C53   180.00   0.0  0
 8I2  CONST_15  N78  C75  C74  C73   180.00   0.0  0
 8I2  CONST_16  N78  C75  C76  C77   180.00   0.0  0
 8I2  CONST_17  C17  N16  C14  C12   180.00   0.0  0
 8I2  CONST_18  C7   N6   C4   C2    180.00   0.0  0
 8I2  CONST_19  C27  N26  C24  C22   180.00   0.0  0
 8I2  CONST_21  C52  C53  C48  C47   180.00   0.0  0
 8I2  CONST_22  C50  C49  C48  C47   180.00   0.0  0
 8I2  CONST_23  C76  C77  C72  C71   180.00   0.0  0
 8I2  CONST_24  C74  C73  C72  C71   180.00   0.0  0
 8I2  CONST_25  C70  N16  C14  C12     0.00   0.0  0
 8I2  CONST_26  O15  C14  N16  C17     0.00   0.0  0
 8I2  CONST_29  O25  C24  N26  C27     0.00   0.0  0
 8I2  CONST_32  O5   C4   N6   C7      0.00   0.0  0
 8I2  CONST_33  H27  C52  C53  C48   180.00   0.0  0
 8I2  CONST_34  H26  C50  C49  C48   180.00   0.0  0
 8I2  CONST_35  H28  C53  C48  C49   180.00   0.0  0
 8I2  CONST_36  H27  C52  C51  C50   180.00   0.0  0
 8I2  CONST_37  H28  C53  C52  C51   180.00   0.0  0
 8I2  CONST_38  H25  C49  C50  C51   180.00   0.0  0
 8I2  CONST_39  H26  C50  C51  C52   180.00   0.0  0
 8I2  CONST_40  H25  C49  C48  C53   180.00   0.0  0
 8I2  CONST_41  H69  C76  C77  C72   180.00   0.0  0
 8I2  CONST_42  H68  C74  C73  C72   180.00   0.0  0
 8I2  CONST_43  H70  C77  C72  C73   180.00   0.0  0
 8I2  CONST_44  H69  C76  C75  C74   180.00   0.0  0
 8I2  CONST_45  H70  C77  C76  C75   180.00   0.0  0
 8I2  CONST_46  H67  C73  C74  C75   180.00   0.0  0
 8I2  CONST_47  H68  C74  C75  C76   180.00   0.0  0
 8I2  CONST_48  H67  C73  C72  C77   180.00   0.0  0
 8I2  CONST_49  H27  C52  C51  N54     0.00   0.0  0
 8I2  CONST_50  H26  C50  C51  N54     0.00   0.0  0
 8I2  CONST_51  H69  C76  C75  N78     0.00   0.0  0
 8I2  CONST_52  H68  C74  C75  N78     0.00   0.0  0
 8I2  CONST_53  O35  C34  N36  C46   180.00   0.0  0
 8I2  CONST_54  O25  C24  N26  C64   180.00   0.0  0
 8I2  CONST_55  O15  C14  N16  C70   180.00   0.0  0
 8I2  Var_01    C7   C9   O11  C12   177.25  30.0  1
 8I2  Var_02    C22  O21  C19  C17   177.70  30.0  1
 8I2  Var_03    C37  C39  O41  C2    173.21  30.0  1
 8I2  Var_04    C32  O31  C29  C27   149.13  30.0  1
 8I2  Var_05    C55  N54  C51  C50  -179.87  30.0  2
 8I2  Var_06    C59  N54  C51  C50   -40.56  30.0  2
 8I2  Var_07    C56  C55  N54  C51  -168.39  30.0  1
 8I2  Var_08    C58  C59  N54  C51   167.93  30.0  1
 8I2  Var_09    C55  N54  C51  C52     1.80  30.0  2
 8I2  Var_10    C59  N54  C51  C52   141.11  30.0  2
 8I2  Var_11    C58  O57  C56  C55    59.70  30.0  1
 8I2  Var_12    C58  C59  N54  C55   -50.70  30.0  1
 8I2  Var_13    C59  C58  O57  C56   -59.86  30.0  1
 8I2  Var_14    C59  N54  C55  C56    50.27  30.0  1
 8I2  Var_15    C83  N78  C75  C74   170.36  30.0  2
 8I2  Var_16    C79  N78  C75  C74   -16.28  30.0  2
 8I2  Var_17    C82  C83  N78  C75  -158.15  30.0  1
 8I2  Var_18    C80  C79  N78  C75  -148.09  30.0  1
 8I2  Var_19    C83  N78  C75  C76    -9.32  30.0  2
 8I2  Var_20    C79  N78  C75  C76   164.04  30.0  2
 8I2  Var_21    C82  O81  C80  C79    29.35  30.0  1
 8I2  Var_22    C82  C83  N78  C79    28.14  30.0  1
 8I2  Var_23    C83  C82  O81  C80    28.18  30.0  1
 8I2  Var_24    C83  N78  C79  C80    25.59  30.0  1
 8I2  Var_25    O57  C56  C55  N54   -55.03  30.0  1
 8I2  Var_26    O57  C58  C59  N54    55.53  30.0  1
 8I2  Var_27    O81  C82  C83  N78   -59.11  30.0  1
 8I2  Var_28    O81  C80  C79  N78   -58.40  30.0  1
 8I2  Var_29    O10  C9   O11  C12    -4.26  30.0  1
 8I2  Var_30    C77  C72  C71  C12  -105.29  30.0  1
 8I2  Var_31    C73  C72  C71  C12    69.80  30.0  1
 8I2  Var_32    O40  C39  O41  C2     -0.93  30.0  1
 8I2  Var_33    O20  C19  O21  C22    -6.92  30.0  1
 8I2  Var_34    O30  C29  O31  C32   -24.75  30.0  1
 8I2  Var_35    C53  C48  C47  C32  -107.22  30.0  3
 8I2  Var_36    C49  C48  C47  C32    70.06  30.0  3
 8I2  Var_37    H29  C55  N54  C51    68.71  30.0  1
 8I2  Var_38    H30  C55  N54  C51   -50.25  30.0  1
 8I2  Var_39    H35  C59  N54  C51    48.86  30.0  1
 8I2  Var_40    H36  C59  N54  C51   -70.02  30.0  1
 8I2  Var_41    H35  C59  N54  C55  -169.77  30.0  1
 8I2  Var_42    H36  C59  N54  C55    71.35  30.0  1
 8I2  Var_43    H33  C58  O57  C56    62.05  30.0  1
 8I2  Var_44    H34  C58  O57  C56   179.83  30.0  1
 8I2  Var_45    H31  C56  O57  C58  -179.95  30.0  1
 8I2  Var_46    H32  C56  O57  C58   -62.29  30.0  1
 8I2  Var_47    H29  C55  N54  C59   -72.64  30.0  1
 8I2  Var_48    H30  C55  N54  C59   168.41  30.0  1
 8I2  Var_49    H77  C83  N78  C75    78.39  30.0  1
 8I2  Var_50    H78  C83  N78  C75   -40.51  30.0  1
 8I2  Var_51    H71  C79  N78  C75    88.61  30.0  1
 8I2  Var_52    H72  C79  N78  C75   -30.32  30.0  1
 8I2  Var_53    H77  C83  N78  C79   -95.32  30.0  1
 8I2  Var_54    H78  C83  N78  C79   145.78  30.0  1
 8I2  Var_55    H75  C82  O81  C80   149.12  30.0  1
 8I2  Var_56    H76  C82  O81  C80   -93.91  30.0  1
 8I2  Var_57    H73  C80  O81  C82   150.21  30.0  1
 8I2  Var_58    H74  C80  O81  C82   -92.93  30.0  1
 8I2  Var_59    H71  C79  N78  C83   -97.71  30.0  1
 8I2  Var_60    H72  C79  N78  C83   143.36  30.0  1
 8I2  Var_61    H31  C56  C55  N54  -174.52  30.0  1
 8I2  Var_62    H32  C56  C55  N54    67.63  30.0  1
 8I2  Var_63    H33  C58  C59  N54   -67.03  30.0  1
 8I2  Var_64    H34  C58  C59  N54   174.85  30.0  1
 8I2  Var_65    H75  C82  C83  N78  -179.40  30.0  1
 8I2  Var_66    H76  C82  C83  N78    64.00  30.0  1
 8I2  Var_67    H73  C80  C79  N78  -178.56  30.0  1
 8I2  Var_68    H74  C80  C79  N78    64.93  30.0  1
 8I2  Var_69    H29  C55  C56  O57    68.83  30.0  1
 8I2  Var_70    H30  C55  C56  O57  -174.81  30.0  1
 8I2  Var_71    H35  C59  C58  O57   176.59  30.0  1
 8I2  Var_72    H36  C59  C58  O57   -67.08  30.0  1
 8I2  Var_73    H77  C83  C82  O81    65.32  30.0  1
 8I2  Var_74    H78  C83  C82  O81  -178.64  30.0  1
 8I2  Var_75    H71  C79  C80  O81    65.85  30.0  1
 8I2  Var_76    H72  C79  C80  O81  -178.11  30.0  1
 8I2  Var_77    H62  C70  N16  C14    37.88  30.0  3
 8I2  Var_78    H63  C70  N16  C14   155.55  30.0  3
 8I2  Var_79    H64  C70  N16  C14   -85.20  30.0  3
 8I2  Var_80    H62  C70  N16  C17  -157.10  30.0  3
 8I2  Var_81    H63  C70  N16  C17   -39.43  30.0  3
 8I2  Var_82    H64  C70  N16  C17    79.82  30.0  3
 8I2  Var_83    H46  C64  N26  C24   155.23  30.0  3
 8I2  Var_84    H47  C64  N26  C24   -85.14  30.0  3
 8I2  Var_85    H48  C64  N26  C24    37.11  30.0  3
 8I2  Var_86    H46  C64  N26  C27   -29.95  30.0  3
 8I2  Var_87    H47  C64  N26  C27    89.68  30.0  3
 8I2  Var_88    H48  C64  N26  C27  -148.07  30.0  3
 8I2  Var_89    H20  C46  N36  C34    63.71  30.0  3
 8I2  Var_90    H21  C46  N36  C34  -177.24  30.0  3
 8I2  Var_91    H22  C46  N36  C34   -59.40  30.0  3
 8I2  Var_92    H20  C46  N36  C37  -110.36  30.0  3
 8I2  Var_93    H21  C46  N36  C37     8.69  30.0  3
 8I2  Var_94    H22  C46  N36  C37   126.53  30.0  3
 8I2  Var_95    H88  C88  N6   C4     33.07  30.0  3
 8I2  Var_96    H89  C88  N6   C4    151.71  30.0  3
 8I2  Var_97    H90  C88  N6   C4    -88.96  30.0  3
 8I2  Var_98    H23  C47  C48  C49  -168.19  30.0  2
 8I2  Var_99    H24  C47  C48  C49   -50.17  30.0  2
 8I2  Var_100   H23  C47  C48  C53    14.53  30.0  2
 8I2  Var_101   H24  C47  C48  C53   132.55  30.0  2
 8I2  Var_102   H88  C88  N6   C7   -163.19  30.0  3
 8I2  Var_103   H89  C88  N6   C7    -44.55  30.0  3
 8I2  Var_104   H90  C88  N6   C7     74.78  30.0  3
 8I2  Var_105   H65  C71  C72  C73  -166.72  30.0  2
 8I2  Var_106   H66  C71  C72  C73   -49.06  30.0  2
 8I2  Var_107   H65  C71  C72  C77    18.19  30.0  2
 8I2  Var_108   H66  C71  C72  C77   135.86  30.0  2
 8I2  Var_109   C69  C67  C66  C17   -60.56  30.0  2
 8I2  Var_110   C68  C67  C66  C17   176.65  30.0  2
 8I2  Var_111   C63  C61  C60  C27   -66.51  30.0  3
 8I2  Var_112   C62  C61  C60  C27   171.08  30.0  3
 8I2  Var_113   C45  C43  C42  C37   -66.58  30.0  3
 8I2  Var_114   C44  C43  C42  C37   170.75  30.0  3
 8I2  Var_115   C87  C85  C84  C7    -58.69  30.0  2
 8I2  Var_116   C86  C85  C84  C7    178.68  30.0  2
 8I2  Var_117   H54  C67  C66  C17    59.54  30.0  2
 8I2  Var_118   H39  C61  C60  C27    53.76  30.0  3
 8I2  Var_119   H13  C43  C42  C37    53.67  30.0  3
 8I2  Var_120   H81  C85  C84  C7     61.42  30.0  2
 8I2  Var_121   H17  C45  C43  C42  -179.00  30.0  3
 8I2  Var_122   H18  C45  C43  C42   -59.70  30.0  3
 8I2  Var_123   H19  C45  C43  C42    60.93  30.0  3
 8I2  Var_124   H14  C44  C43  C42   -58.94  30.0  3
 8I2  Var_125   H15  C44  C43  C42    61.05  30.0  3
 8I2  Var_126   H16  C44  C43  C42  -179.15  30.0  3
 8I2  Var_127   H17  C45  C43  C44   -56.86  30.0  3
 8I2  Var_128   H18  C45  C43  C44    62.43  30.0  3
 8I2  Var_129   H19  C45  C43  C44  -176.93  30.0  3
 8I2  Var_130   H11  C42  C43  C44    47.26  30.0  2
 8I2  Var_131   H12  C42  C43  C44   -68.08  30.0  2
 8I2  Var_132   H11  C42  C43  C45   169.94  30.0  2
 8I2  Var_133   H12  C42  C43  C45    54.60  30.0  2
 8I2  Var_134   H14  C44  C43  C45   177.15  30.0  3
 8I2  Var_135   H15  C44  C43  C45   -62.87  30.0  3
 8I2  Var_136   H16  C44  C43  C45    56.94  30.0  3
 8I2  Var_137   H43  C63  C61  C60   179.67  30.0  3
 8I2  Var_138   H44  C63  C61  C60   -61.17  30.0  3
 8I2  Var_139   H45  C63  C61  C60    59.24  30.0  3
 8I2  Var_140   H40  C62  C61  C60   -58.25  30.0  3
 8I2  Var_141   H41  C62  C61  C60    61.80  30.0  3
 8I2  Var_142   H42  C62  C61  C60  -178.54  30.0  3
 8I2  Var_143   H43  C63  C61  C62   -58.15  30.0  3
 8I2  Var_144   H44  C63  C61  C62    61.01  30.0  3
 8I2  Var_145   H45  C63  C61  C62  -178.57  30.0  3
 8I2  Var_146   H37  C60  C61  C62    47.14  30.0  3
 8I2  Var_147   H38  C60  C61  C62   -68.55  30.0  3
 8I2  Var_148   H37  C60  C61  C63   169.56  30.0  3
 8I2  Var_149   H38  C60  C61  C63    53.86  30.0  3
 8I2  Var_150   H40  C62  C61  C63   177.79  30.0  3
 8I2  Var_151   H41  C62  C61  C63   -62.15  30.0  3
 8I2  Var_152   H42  C62  C61  C63    57.51  30.0  3
 8I2  Var_153   H58  C69  C67  C66  -177.43  30.0  3
 8I2  Var_154   H59  C69  C67  C66   -58.12  30.0  3
 8I2  Var_155   H60  C69  C67  C66    62.77  30.0  3
 8I2  Var_156   H55  C68  C67  C66   -57.69  30.0  3
 8I2  Var_157   H56  C68  C67  C66    62.44  30.0  3
 8I2  Var_158   H57  C68  C67  C66  -177.85  30.0  3
 8I2  Var_159   H58  C69  C67  C68   -55.24  30.0  3
 8I2  Var_160   H59  C69  C67  C68    64.08  30.0  3
 8I2  Var_161   H60  C69  C67  C68  -175.04  30.0  3
 8I2  Var_162   H52  C66  C67  C68    51.60  30.0  3
 8I2  Var_163   H53  C66  C67  C68   -63.88  30.0  3
 8I2  Var_164   H52  C66  C67  C69   174.39  30.0  3
 8I2  Var_165   H53  C66  C67  C69    58.91  30.0  3
 8I2  Var_166   H55  C68  C67  C69   178.05  30.0  3
 8I2  Var_167   H56  C68  C67  C69   -61.83  30.0  3
 8I2  Var_168   H57  C68  C67  C69    57.88  30.0  3
 8I2  Var_169   H85  C87  C85  C84  -175.84  30.0  3
 8I2  Var_170   H86  C87  C85  C84   -56.30  30.0  3
 8I2  Var_171   H87  C87  C85  C84    64.35  30.0  3
 8I2  Var_172   H82  C86  C85  C84   -57.06  30.0  3
 8I2  Var_173   H83  C86  C85  C84    62.86  30.0  3
 8I2  Var_174   H84  C86  C85  C84  -177.33  30.0  3
 8I2  Var_175   H85  C87  C85  C86   -54.05  30.0  3
 8I2  Var_176   H86  C87  C85  C86    65.49  30.0  3
 8I2  Var_177   H87  C87  C85  C86  -173.86  30.0  3
 8I2  Var_178   H79  C84  C85  C86    53.36  30.0  3
 8I2  Var_179   H80  C84  C85  C86   -62.07  30.0  3
 8I2  Var_180   H79  C84  C85  C87   175.99  30.0  3
 8I2  Var_181   H80  C84  C85  C87    60.57  30.0  3
 8I2  Var_182   H82  C86  C85  C87   179.12  30.0  3
 8I2  Var_183   H83  C86  C85  C87   -60.95  30.0  3
 8I2  Var_184   H84  C86  C85  C87    58.86  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
 8I2  chir_01  C12  O11  C71  C14  positiv
 8I2  chir_02  C17  N16  C19  C66  positiv
 8I2  chir_03  C2   O41  C4   C1   negativ
 8I2  chir_04  C22  C65  C24  O21  positiv
 8I2  chir_05  C27  N26  C60  C29  negativ
 8I2  chir_06  C32  O31  C47  C34  positiv
 8I2  chir_07  C37  N36  C39  C42  positiv
 8I2  chir_08  C7   N6   C9   C84  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
 8I2  plan-1   C47  0.020
 8I2  plan-1   C48  0.020
 8I2  plan-1   C49  0.020
 8I2  plan-1   C50  0.020
 8I2  plan-1   C51  0.020
 8I2  plan-1   C52  0.020
 8I2  plan-1   C53  0.020
 8I2  plan-1   N54  0.020
 8I2  plan-1   H25  0.020
 8I2  plan-1   H26  0.020
 8I2  plan-1   H27  0.020
 8I2  plan-1   H28  0.020
 8I2  plan-2   C37  0.020
 8I2  plan-2   C39  0.020
 8I2  plan-2   O40  0.020
 8I2  plan-2   O41  0.020
 8I2  plan-3   C27  0.020
 8I2  plan-3   C29  0.020
 8I2  plan-3   O30  0.020
 8I2  plan-3   O31  0.020
 8I2  plan-4   C7   0.020
 8I2  plan-4   C9   0.020
 8I2  plan-4   O10  0.020
 8I2  plan-4   O11  0.020
 8I2  plan-5   C17  0.020
 8I2  plan-5   C19  0.020
 8I2  plan-5   O20  0.020
 8I2  plan-5   O21  0.020
 8I2  plan-6   C71  0.020
 8I2  plan-6   C72  0.020
 8I2  plan-6   C73  0.020
 8I2  plan-6   C74  0.020
 8I2  plan-6   C75  0.020
 8I2  plan-6   C76  0.020
 8I2  plan-6   C77  0.020
 8I2  plan-6   N78  0.020
 8I2  plan-6   H67  0.020
 8I2  plan-6   H68  0.020
 8I2  plan-6   H69  0.020
 8I2  plan-6   H70  0.020
 8I2  plan-7   C12  0.020
 8I2  plan-7   C14  0.020
 8I2  plan-7   C17  0.020
 8I2  plan-7   N16  0.020
 8I2  plan-7   O15  0.020
 8I2  plan-7   C70  0.020
 8I2  plan-8   C22  0.020
 8I2  plan-8   C24  0.020
 8I2  plan-8   C27  0.020
 8I2  plan-8   N26  0.020
 8I2  plan-8   O25  0.020
 8I2  plan-8   C64  0.020
 8I2  plan-9   C32  0.020
 8I2  plan-9   C34  0.020
 8I2  plan-9   C37  0.020
 8I2  plan-9   N36  0.020
 8I2  plan-9   O35  0.020
 8I2  plan-9   C46  0.020
 8I2  plan-10  C2   0.020
 8I2  plan-10  C4   0.020
 8I2  plan-10  C7   0.020
 8I2  plan-10  N6   0.020
 8I2  plan-10  O5   0.020
 8I2  plan-10  C88  0.020

