# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 19:59:13 2020
#   Inital geometry file: a 286 line input string
#   Ligand name: 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7
#
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
 1XJ  1XJ  4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide  ligand  120  65  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1XJ
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
 1XJ  C4   C   CR16  0  -0.257    8.0820   1.1647  -1.4481
 1XJ  C5   C   CR16  0  -0.311   10.4623   1.0460  -1.6605
 1XJ  C6   C   CR16  0  -0.241    1.1562  -1.9376   1.7180
 1XJ  C7   C   CR16  0  -0.262    1.5672  -3.2146  -0.2525
 1XJ  C8   C   CR16  0  -0.338    2.4748  -1.5483   1.7529
 1XJ  C10  C   CR16  0  -0.337   -4.6856  -0.9358  -1.4507
 1XJ  C13  C   CR16  0  -0.191   -3.9498  -2.0870  -1.5057
 1XJ  C15  C   CR16  0  -0.199   10.3410   0.7699  -3.0153
 1XJ  C17  C   CR6   0   0.038    9.3407   1.2375  -0.8559
 1XJ  C20  C   CR6   0   0.488   -5.3272  -0.5102  -0.2610
 1XJ  C21  C   CR6   0  -0.094  -10.3368   1.1287  -1.7906
 1XJ  C22  C   CR6   0  -0.234   -3.8026  -2.8934  -0.3723
 1XJ  C24  C   CR6   0  -0.056    9.0750   0.6964  -3.5726
 1XJ  C26  C   C     0   0.056    9.3283   0.6301   1.5387
 1XJ  C28  C   CH2   0  -0.496    9.9376   2.9611   0.8884
 1XJ  C1   C   CR16  0  -0.271  -13.0067   1.9141  -2.0487
 1XJ  C2   C   CR16  0  -0.236  -12.0127   2.8587  -1.8446
 1XJ  C3   C   CR16  0  -0.242  -12.6600   0.5696  -2.1241
 1XJ  C9   C   CR16  0  -0.354    2.8938  -2.8368  -0.2270
 1XJ  C11  C   CR16  0  -0.263  -10.6826   2.4756  -1.7162
 1XJ  C12  C   CR16  0  -0.269  -11.3385   0.1762  -1.9949
 1XJ  C14  C   CR16  0  -0.205    7.9409   0.8956  -2.8013
 1XJ  C16  C   CR16  0  -0.173   -4.3926  -2.5236   0.8127
 1XJ  C18  C   CR6   0  -0.077    0.6636  -2.7778   0.7153
 1XJ  C19  C   CR6   0   0.410    3.4004  -1.9974   0.7854
 1XJ  C23  C   CR6   0  -0.325   -5.1396  -1.3513   0.8771
 1XJ  C25  C   C     0   0.033    9.5106   1.5501   0.5855
 1XJ  C29  C   CH2   0  -0.455    9.5974   0.9205   2.9910
 1XJ  C30  C   CH2   0  -0.407    9.8429   3.3018   2.3678
 1XJ  C31  C   CH2   0  -0.305    5.1337  -0.3846   1.4256
 1XJ  C32  C   CH2   0  -0.313    5.6518  -2.1283  -0.1647
 1XJ  C33  C   CH2   0  -0.286    6.5670  -0.4307   1.9155
 1XJ  C34  C   CH2   0  -0.273    7.0761  -2.1307   0.3587
 1XJ  C35  C   CH2   0  -0.313   -3.0542   4.6360  -1.9057
 1XJ  C36  C   CH2   0  -0.304   -1.6609   3.2664  -0.5580
 1XJ  C37  C   CH2   0  -0.185   -2.1803   5.8242  -1.5533
 1XJ  C38  C   CH2   0  -0.189   -0.8212   4.4860  -0.2310
 1XJ  C39  C   CT    0  -0.094   10.4108   2.1916   3.2532
 1XJ  C40  C   CH3   0  -0.646   11.8861   1.9459   2.9340
 1XJ  C41  C   CH3   0  -0.646   10.2738   2.5800   4.7231
 1XJ  C43  C   CH2   0  -0.419   -5.3548   2.8263  -1.0323
 1XJ  C44  C   CH2   0  -0.258   -3.8676   2.5063  -1.1084
 1XJ  C45  C   CH2   0  -0.583   -7.7021   1.9978  -1.3397
 1XJ  C46  C   CH1   0  -0.133   -6.2321   1.5969  -1.2742
 1XJ  C47  C   CT    0   0.875   -4.4067   0.1167   3.1564
 1XJ  N48  N   NT    0  -0.520    4.7256  -1.6566   0.8486
 1XJ  N52  N   NC1   0  -0.846   -1.2523  -3.8139  -0.3488
 1XJ  N49  N   NT    0  -0.395    7.4534  -0.8275   0.8486
 1XJ  N50  N   NT    0  -0.427   -3.0323   3.6582  -0.8320
 1XJ  O53  O   O     0  -0.435   -1.4784  -2.9326   1.7118
 1XJ  O54  O   OS    0  -0.630   -6.9219  -0.0869   2.3785
 1XJ  O55  O   OS    0  -0.611   -5.7756  -2.1271   3.3164
 1XJ  O58  O   O2    0  -0.485   -0.8543   5.4345  -1.2740
 1XJ  F59  F   F     0  -0.275   -4.2259   1.1670   2.3704
 1XJ  F60  F   F     0  -0.266   -3.2843  -0.5736   3.2309
 1XJ  F61  F   F     0  -0.272   -4.7641   0.5218   4.3610
 1XJ  S63  S   S     0   1.114   -5.7540  -0.9528   2.4663
 1XJ  S64  S   S     0   1.397   -2.8342  -4.3494  -0.4610
 1XJ  CL6  CL  CL    0  -0.140    8.9058   0.3536  -5.2666
 1XJ  H1   H   HCR6  0   0.252    7.1990   1.3080  -0.8424
 1XJ  H2   H   HCR6  0   0.255   11.4529   1.1023  -1.2252
 1XJ  H3   H   HCR6  0   0.261    0.4908  -1.5767   2.4911
 1XJ  H4   H   HCR6  0   0.250    1.2646  -3.8700  -1.0599
 1XJ  H5   H   HCR6  0   0.271    2.7849  -0.9058   2.5639
 1XJ  H6   H   HCR6  0   0.298   -4.7761  -0.3527  -2.3539
 1XJ  H7   H   HCR6  0   0.302   -3.4907  -2.3636  -2.4455
 1XJ  H8   H   HCR6  0   0.275   11.2221   0.6127  -3.6226
 1XJ  H9   H   HCH2  0   0.238   10.9577   3.1170   0.5166
 1XJ  H10  H   HCH2  0   0.248    9.3168   3.6523   0.3099
 1XJ  H11  H   HCR6  0   0.257  -14.0401   2.2182  -2.1485
 1XJ  H12  H   HCR6  0   0.260  -12.2645   3.9097  -1.7844
 1XJ  H13  H   HCR6  0   0.261  -13.4232  -0.1813  -2.2826
 1XJ  H14  H   HCR6  0   0.276    3.5286  -3.2020  -1.0198
 1XJ  H15  H   HCR6  0   0.266   -9.9323   3.2384  -1.5637
 1XJ  H16  H   HCR6  0   0.264  -11.0853  -0.8759  -2.0521
 1XJ  H17  H   HCR6  0   0.272    6.9563   0.8396  -3.2461
 1XJ  H18  H   HCR6  0   0.315   -4.2823  -3.1438   1.6908
 1XJ  H19  H   HCH2  0   0.240    8.6439   0.9799   3.5326
 1XJ  H20  H   HCH2  0   0.236   10.1171   0.0613   3.4310
 1XJ  H21  H   HCH2  0   0.227   10.3574   4.2468   2.5657
 1XJ  H22  H   HCH2  0   0.222    8.7916   3.4575   2.6341
 1XJ  H23  H   HCH2  0   0.263    4.5011  -0.1197   2.2675
 1XJ  H24  H   HCH2  0   0.232    5.0325   0.4116   0.6758
 1XJ  H25  H   HCH2  0   0.228    5.5957  -1.5036  -1.0665
 1XJ  H26  H   HCH2  0   0.258    5.4067  -3.1497  -0.4486
 1XJ  H27  H   HCH2  0   0.248    6.8293   0.5707   2.2615
 1XJ  H28  H   HCH2  0   0.196    6.6331  -1.1084   2.7856
 1XJ  H29  H   HCH2  0   0.196    7.1767  -2.9099   1.1349
 1XJ  H30  H   HCH2  0   0.242    7.7368  -2.4121  -0.4648
 1XJ  H31  H   HCH2  0   0.246   -4.0709   4.9996  -2.0653
 1XJ  H32  H   HCH2  0   0.198   -2.7152   4.1956  -2.8600
 1XJ  H33  H   HCH2  0   0.197   -1.2088   2.7289  -1.4096
 1XJ  H34  H   HCH2  0   0.240   -1.6400   2.5876   0.2984
 1XJ  H35  H   HCH2  0   0.237   -2.1472   6.5220  -2.3911
 1XJ  H36  H   HCH2  0   0.200   -2.6158   6.3511  -0.6923
 1XJ  H37  H   HCH2  0   0.200   -1.1796   4.9328   0.7073
 1XJ  H38  H   HCH2  0   0.237    0.2200   4.1937  -0.0866
 1XJ  H39  H   HCH3  0   0.228   12.0365   1.5926   1.9127
 1XJ  H40  H   HCH3  0   0.223   12.4724   2.8590   3.0580
 1XJ  H41  H   HCH3  0   0.224   12.3032   1.1901   3.6031
 1XJ  H42  H   HCH3  0   0.222   10.6034   1.7696   5.3777
 1XJ  H43  H   HCH3  0   0.224   10.8764   3.4598   4.9599
 1XJ  H44  H   HCH3  0   0.221    9.2351   2.8086   4.9729
 1XJ  H45  H   HCH2  0   0.243    9.4247  -1.1473   0.3465
 1XJ  H46  H   HCH2  0   0.207    9.0902  -1.4403   2.0469
 1XJ  H47  H   HCH2  0   0.238   -5.5880   3.2509  -0.0522
 1XJ  H48  H   HCH2  0   0.250   -5.6250   3.5766  -1.7787
 1XJ  H49  H   HCH2  0   0.231   -3.6294   1.7442  -0.3628
 1XJ  H50  H   HCH2  0   0.197   -3.6310   2.0648  -2.0923
 1XJ  H51  H   HCH2  0   0.286   -8.0137   2.4727  -0.4065
 1XJ  H52  H   HCH2  0   0.300   -7.8371   2.7126  -2.1511
 1XJ  H53  H   HCH1  0   0.281   -5.9694   1.1572  -2.2362
 1XJ  H54  H   HNH1  0   0.409   -6.5525   0.8173   0.6342
 1XJ  H55  H   HNC1  0   0.444   -0.7189  -3.8873  -1.2050
 1XJ  C42  C   CH2   0  -0.343    8.8596  -0.7673   1.2027
 1XJ  C27  C   C     0   0.585   -0.7552  -3.1636   0.7633
 1XJ  N51  N   NH1   0  -0.694   -6.0607   0.6083  -0.2230
 1XJ  O56  O   OS    0  -0.625   -3.1335  -5.1870   0.6804
 1XJ  O57  O   OS    0  -0.643   -2.9141  -4.8880  -1.8064
 1XJ  S62  S   S2    0   0.058   -8.6941   0.5125  -1.6413

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
 1XJ  O57  S64  double    1.451  0.020  1.451
 1XJ  O53  C27  double    1.215  0.020  1.215
 1XJ  S64  O56  double    1.447  0.020  1.447
 1XJ  S64  N52  single    1.674  0.020  1.674
 1XJ  S64  C22  single    1.751  0.020  1.751
 1XJ  C13  C10  aromatic  1.367  0.020  1.367
 1XJ  C13  C22  aromatic  1.399  0.020  1.399
 1XJ  C27  N52  single    1.381  0.020  1.381
 1XJ  C27  C18  single    1.471  0.020  1.471
 1XJ  C10  C20  aromatic  1.417  0.020  1.417
 1XJ  C22  C16  aromatic  1.374  0.020  1.374
 1XJ  C6   C18  aromatic  1.398  0.020  1.398
 1XJ  C6   C8   aromatic  1.375  0.020  1.375
 1XJ  C18  C7   aromatic  1.394  0.020  1.394
 1XJ  C8   C19  aromatic  1.412  0.020  1.412
 1XJ  C7   C9   aromatic  1.380  0.020  1.380
 1XJ  C36  N50  single    1.452  0.020  1.452
 1XJ  C36  C38  single    1.516  0.020  1.516
 1XJ  C44  N50  single    1.449  0.020  1.449
 1XJ  C44  C43  single    1.523  0.020  1.523
 1XJ  C46  C45  single    1.525  0.020  1.525
 1XJ  C46  C43  single    1.530  0.020  1.530
 1XJ  C46  N51  single    1.453  0.020  1.453
 1XJ  C20  C23  aromatic  1.428  0.020  1.428
 1XJ  C20  N51  single    1.338  0.020  1.338
 1XJ  C45  S62  single    1.811  0.020  1.811
 1XJ  C16  C23  aromatic  1.392  0.020  1.392
 1XJ  C32  N48  single    1.452  0.020  1.452
 1XJ  C32  C34  single    1.517  0.020  1.517
 1XJ  C19  C9   aromatic  1.409  0.020  1.409
 1XJ  C19  N48  single    1.370  0.020  1.370
 1XJ  N50  C35  single    1.452  0.020  1.452
 1XJ  C38  O58  single    1.410  0.020  1.410
 1XJ  C23  S63  single    1.750  0.020  1.750
 1XJ  C11  C2   aromatic  1.390  0.020  1.390
 1XJ  C11  C21  aromatic  1.393  0.020  1.393
 1XJ  C2   C1   aromatic  1.386  0.020  1.386
 1XJ  N48  C31  single    1.455  0.020  1.455
 1XJ  F60  C47  single    1.320  0.020  1.320
 1XJ  C34  N49  single    1.442  0.020  1.442
 1XJ  F61  C47  single    1.320  0.020  1.320
 1XJ  C31  C33  single    1.515  0.020  1.515
 1XJ  N49  C33  single    1.443  0.020  1.443
 1XJ  N49  C42  single    1.451  0.020  1.451
 1XJ  O58  C37  single    1.410  0.020  1.410
 1XJ  C35  C37  single    1.517  0.020  1.517
 1XJ  S62  C21  single    1.761  0.020  1.761
 1XJ  C47  S63  single    1.853  0.020  1.853
 1XJ  C47  F59  single    1.324  0.020  1.324
 1XJ  C21  C12  aromatic  1.397  0.020  1.397
 1XJ  C40  C39  single    1.529  0.020  1.529
 1XJ  C1   C3   aromatic  1.390  0.020  1.390
 1XJ  S63  O55  double    1.450  0.020  1.450
 1XJ  S63  O54  double    1.457  0.020  1.457
 1XJ  C29  C39  single    1.532  0.020  1.532
 1XJ  C29  C26  single    1.505  0.020  1.505
 1XJ  C42  C26  single    1.512  0.020  1.512
 1XJ  C39  C41  single    1.526  0.020  1.526
 1XJ  C39  C30  single    1.529  0.020  1.529
 1XJ  C12  C3   aromatic  1.385  0.020  1.385
 1XJ  C26  C25  double    1.337  0.020  1.337
 1XJ  C30  C28  single    1.521  0.020  1.521
 1XJ  C25  C28  single    1.505  0.020  1.505
 1XJ  C25  C17  single    1.485  0.020  1.485
 1XJ  C17  C4   aromatic  1.393  0.020  1.393
 1XJ  C17  C5   aromatic  1.393  0.020  1.393
 1XJ  C4   C14  aromatic  1.387  0.020  1.387
 1XJ  C5   C15  aromatic  1.388  0.020  1.388
 1XJ  C14  C24  aromatic  1.386  0.020  1.386
 1XJ  C15  C24  aromatic  1.385  0.020  1.385
 1XJ  C24  CL6  single    1.737  0.020  1.737
 1XJ  C4   H1   single    0.930  0.020  1.080
 1XJ  C5   H2   single    0.930  0.020  1.080
 1XJ  C6   H3   single    0.930  0.020  1.080
 1XJ  C7   H4   single    0.930  0.020  1.080
 1XJ  C8   H5   single    0.930  0.020  1.080
 1XJ  C10  H6   single    0.930  0.020  1.080
 1XJ  C13  H7   single    0.930  0.020  1.080
 1XJ  C15  H8   single    0.930  0.020  1.080
 1XJ  C28  H9   single    0.970  0.020  1.090
 1XJ  C28  H10  single    0.970  0.020  1.090
 1XJ  C1   H11  single    0.930  0.020  1.080
 1XJ  C2   H12  single    0.930  0.020  1.080
 1XJ  C3   H13  single    0.930  0.020  1.080
 1XJ  C9   H14  single    0.930  0.020  1.080
 1XJ  C11  H15  single    0.930  0.020  1.080
 1XJ  C12  H16  single    0.930  0.020  1.080
 1XJ  C14  H17  single    0.930  0.020  1.080
 1XJ  C16  H18  single    0.930  0.020  1.080
 1XJ  C29  H19  single    0.970  0.020  1.090
 1XJ  C29  H20  single    0.970  0.020  1.090
 1XJ  C30  H21  single    0.970  0.020  1.090
 1XJ  C30  H22  single    0.970  0.020  1.090
 1XJ  C31  H23  single    0.970  0.020  1.090
 1XJ  C31  H24  single    0.970  0.020  1.090
 1XJ  C32  H25  single    0.970  0.020  1.090
 1XJ  C32  H26  single    0.970  0.020  1.090
 1XJ  C33  H27  single    0.970  0.020  1.090
 1XJ  C33  H28  single    0.970  0.020  1.090
 1XJ  C34  H29  single    0.970  0.020  1.090
 1XJ  C34  H30  single    0.970  0.020  1.090
 1XJ  C35  H31  single    0.970  0.020  1.090
 1XJ  C35  H32  single    0.970  0.020  1.090
 1XJ  C36  H33  single    0.970  0.020  1.090
 1XJ  C36  H34  single    0.970  0.020  1.090
 1XJ  C37  H35  single    0.970  0.020  1.090
 1XJ  C37  H36  single    0.970  0.020  1.090
 1XJ  C38  H37  single    0.970  0.020  1.090
 1XJ  C38  H38  single    0.970  0.020  1.090
 1XJ  C40  H39  single    0.970  0.020  1.090
 1XJ  C40  H40  single    0.970  0.020  1.090
 1XJ  C40  H41  single    0.970  0.020  1.090
 1XJ  C41  H42  single    0.970  0.020  1.090
 1XJ  C41  H43  single    0.970  0.020  1.090
 1XJ  C41  H44  single    0.970  0.020  1.090
 1XJ  C42  H45  single    0.970  0.020  1.090
 1XJ  C42  H46  single    0.970  0.020  1.090
 1XJ  C43  H47  single    0.970  0.020  1.090
 1XJ  C43  H48  single    0.970  0.020  1.090
 1XJ  C44  H49  single    0.970  0.020  1.090
 1XJ  C44  H50  single    0.970  0.020  1.090
 1XJ  C45  H51  single    0.970  0.020  1.090
 1XJ  C45  H52  single    0.970  0.020  1.090
 1XJ  C46  H53  single    0.970  0.020  1.090
 1XJ  N51  H54  single    0.860  0.020  1.020
 1XJ  N52  H55  single    0.860  0.020  1.020

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
 1XJ  H1   C4   C14  119.32  3.000
 1XJ  H1   C4   C17  119.56  3.000
 1XJ  C14  C4   C17  121.12  3.000
 1XJ  H2   C5   C17  119.78  3.000
 1XJ  H2   C5   C15  118.84  3.000
 1XJ  C17  C5   C15  121.37  3.000
 1XJ  H3   C6   C18  119.75  3.000
 1XJ  H3   C6   C8   118.50  3.000
 1XJ  C18  C6   C8   121.75  3.000
 1XJ  H4   C7   C18  121.73  3.000
 1XJ  H4   C7   C9   116.63  3.000
 1XJ  C18  C7   C9   121.64  3.000
 1XJ  H5   C8   C19  121.02  3.000
 1XJ  H5   C8   C6   117.56  3.000
 1XJ  C19  C8   C6   121.40  3.000
 1XJ  H6   C10  C20  120.17  3.000
 1XJ  H6   C10  C13  117.81  3.000
 1XJ  C20  C10  C13  122.02  3.000
 1XJ  H7   C13  C22  120.78  3.000
 1XJ  H7   C13  C10  118.59  3.000
 1XJ  C22  C13  C10  120.63  3.000
 1XJ  H8   C15  C24  120.72  3.000
 1XJ  H8   C15  C5   120.38  3.000
 1XJ  C24  C15  C5   118.89  3.000
 1XJ  C25  C17  C5   119.83  3.000
 1XJ  C5   C17  C4   118.34  3.000
 1XJ  C25  C17  C4   121.81  3.000
 1XJ  N51  C20  C23  122.81  3.000
 1XJ  N51  C20  C10  121.54  3.000
 1XJ  C23  C20  C10  115.65  3.000
 1XJ  S62  C21  C12  116.27  3.000
 1XJ  C12  C21  C11  119.28  3.000
 1XJ  S62  C21  C11  124.45  3.000
 1XJ  S64  C22  C16  120.32  3.000
 1XJ  C16  C22  C13  119.89  3.000
 1XJ  S64  C22  C13  119.77  3.000
 1XJ  CL6  C24  C14  119.44  3.000
 1XJ  CL6  C24  C15  119.47  3.000
 1XJ  C14  C24  C15  121.08  3.000
 1XJ  C42  C26  C29  116.63  3.000
 1XJ  C42  C26  C25  121.32  3.000
 1XJ  C29  C26  C25  122.05  3.000
 1XJ  H10  C28  H9   104.99  3.000
 1XJ  H10  C28  C30  109.71  3.000
 1XJ  H9   C28  C30  110.84  3.000
 1XJ  H10  C28  C25  108.95  3.000
 1XJ  H9   C28  C25  109.20  3.000
 1XJ  C30  C28  C25  112.84  3.000
 1XJ  H11  C1   C3   120.33  3.000
 1XJ  H11  C1   C2   120.46  3.000
 1XJ  C3   C1   C2   119.21  3.000
 1XJ  H12  C2   C11  119.01  3.000
 1XJ  H12  C2   C1   120.20  3.000
 1XJ  C11  C2   C1   120.79  3.000
 1XJ  H13  C3   C12  119.31  3.000
 1XJ  H13  C3   C1   120.19  3.000
 1XJ  C12  C3   C1   120.50  3.000
 1XJ  H14  C9   C19  121.18  3.000
 1XJ  H14  C9   C7   117.34  3.000
 1XJ  C19  C9   C7   121.47  3.000
 1XJ  H15  C11  C2   118.87  3.000
 1XJ  H15  C11  C21  121.18  3.000
 1XJ  C2   C11  C21  119.95  3.000
 1XJ  H16  C12  C3   119.59  3.000
 1XJ  H16  C12  C21  120.14  3.000
 1XJ  C3   C12  C21  120.27  3.000
 1XJ  H17  C14  C24  120.56  3.000
 1XJ  H17  C14  C4   120.26  3.000
 1XJ  C24  C14  C4   119.19  3.000
 1XJ  H18  C16  C23  120.05  3.000
 1XJ  H18  C16  C22  120.15  3.000
 1XJ  C23  C16  C22  119.80  3.000
 1XJ  C27  C18  C7   124.44  3.000
 1XJ  C7   C18  C6   117.25  3.000
 1XJ  C27  C18  C6   118.30  3.000
 1XJ  N48  C19  C9   121.95  3.000
 1XJ  N48  C19  C8   121.56  3.000
 1XJ  C9   C19  C8   116.48  3.000
 1XJ  S63  C23  C16  114.98  3.000
 1XJ  S63  C23  C20  122.94  3.000
 1XJ  C16  C23  C20  122.01  3.000
 1XJ  C28  C25  C26  122.70  3.000
 1XJ  C28  C25  C17  115.17  3.000
 1XJ  C26  C25  C17  122.11  3.000
 1XJ  H20  C29  H19  104.83  3.000
 1XJ  H20  C29  C39  109.27  3.000
 1XJ  H19  C29  C39  109.38  3.000
 1XJ  H20  C29  C26  108.71  3.000
 1XJ  H19  C29  C26  109.33  3.000
 1XJ  C39  C29  C26  114.85  3.000
 1XJ  H22  C30  H21  106.53  3.000
 1XJ  H22  C30  C39  108.59  3.000
 1XJ  H21  C30  C39  110.34  3.000
 1XJ  H22  C30  C28  109.14  3.000
 1XJ  H21  C30  C28  109.89  3.000
 1XJ  C39  C30  C28  112.17  3.000
 1XJ  H24  C31  H23  107.38  3.000
 1XJ  H24  C31  N48  109.70  3.000
 1XJ  H23  C31  N48  110.93  3.000
 1XJ  H24  C31  C33  109.26  3.000
 1XJ  H23  C31  C33  107.93  3.000
 1XJ  N48  C31  C33  111.52  3.000
 1XJ  H26  C32  H25  107.94  3.000
 1XJ  H26  C32  N48  110.09  3.000
 1XJ  H25  C32  N48  110.84  3.000
 1XJ  H26  C32  C34  107.46  3.000
 1XJ  H25  C32  C34  109.39  3.000
 1XJ  N48  C32  C34  111.02  3.000
 1XJ  H28  C33  H27  107.38  3.000
 1XJ  H28  C33  N49  112.14  3.000
 1XJ  H27  C33  N49  109.82  3.000
 1XJ  H28  C33  C31  109.26  3.000
 1XJ  H27  C33  C31  107.57  3.000
 1XJ  N49  C33  C31  110.51  3.000
 1XJ  H30  C34  H29  107.03  3.000
 1XJ  H30  C34  N49  109.30  3.000
 1XJ  H29  C34  N49  112.02  3.000
 1XJ  H30  C34  C32  107.94  3.000
 1XJ  H29  C34  C32  109.21  3.000
 1XJ  N49  C34  C32  111.18  3.000
 1XJ  H32  C35  H31  107.01  3.000
 1XJ  H32  C35  N50  111.46  3.000
 1XJ  H31  C35  N50  110.27  3.000
 1XJ  H32  C35  C37  109.65  3.000
 1XJ  H31  C35  C37  108.04  3.000
 1XJ  N50  C35  C37  110.30  3.000
 1XJ  H34  C36  H33  107.11  3.000
 1XJ  H34  C36  N50  109.48  3.000
 1XJ  H33  C36  N50  111.87  3.000
 1XJ  H34  C36  C38  108.66  3.000
 1XJ  H33  C36  C38  109.34  3.000
 1XJ  N50  C36  C38  110.28  3.000
 1XJ  H36  C37  H35  107.87  3.000
 1XJ  H36  C37  O58  110.48  3.000
 1XJ  H35  C37  O58  107.48  3.000
 1XJ  H36  C37  C35  109.22  3.000
 1XJ  H35  C37  C35  109.89  3.000
 1XJ  O58  C37  C35  111.81  3.000
 1XJ  H38  C38  H37  107.88  3.000
 1XJ  H38  C38  O58  107.49  3.000
 1XJ  H37  C38  O58  110.50  3.000
 1XJ  H38  C38  C36  109.97  3.000
 1XJ  H37  C38  C36  109.29  3.000
 1XJ  O58  C38  C36  111.62  3.000
 1XJ  C41  C39  C40  109.17  3.000
 1XJ  C41  C39  C30  109.84  3.000
 1XJ  C40  C39  C30  110.73  3.000
 1XJ  C30  C39  C29  107.82  3.000
 1XJ  C41  C39  C29  109.17  3.000
 1XJ  C40  C39  C29  110.07  3.000
 1XJ  H41  C40  H40  107.69  3.000
 1XJ  H41  C40  H39  107.26  3.000
 1XJ  H40  C40  H39  107.64  3.000
 1XJ  H41  C40  C39  110.59  3.000
 1XJ  H40  C40  C39  111.09  3.000
 1XJ  H39  C40  C39  112.36  3.000
 1XJ  H44  C41  H43  107.84  3.000
 1XJ  H44  C41  H42  107.76  3.000
 1XJ  H43  C41  H42  107.52  3.000
 1XJ  H44  C41  C39  111.02  3.000
 1XJ  H43  C41  C39  111.36  3.000
 1XJ  H42  C41  C39  111.16  3.000
 1XJ  H48  C43  H47  107.04  3.000
 1XJ  H48  C43  C46  107.59  3.000
 1XJ  H47  C43  C46  109.37  3.000
 1XJ  H48  C43  C44  110.59  3.000
 1XJ  H47  C43  C44  109.55  3.000
 1XJ  C46  C43  C44  112.53  3.000
 1XJ  H50  C44  H49  106.41  3.000
 1XJ  H50  C44  N50  111.37  3.000
 1XJ  H49  C44  N50  107.37  3.000
 1XJ  H50  C44  C43  109.74  3.000
 1XJ  H49  C44  C43  108.99  3.000
 1XJ  N50  C44  C43  112.72  3.000
 1XJ  H52  C45  H51  108.39  3.000
 1XJ  H52  C45  S62  110.24  3.000
 1XJ  H51  C45  S62  110.03  3.000
 1XJ  H52  C45  C46  108.89  3.000
 1XJ  H51  C45  C46  110.64  3.000
 1XJ  S62  C45  C46  108.63  3.000
 1XJ  H53  C46  N51  109.61  3.000
 1XJ  H53  C46  C45  107.49  3.000
 1XJ  N51  C46  C45  108.88  3.000
 1XJ  H53  C46  C43  109.00  3.000
 1XJ  N51  C46  C43  111.39  3.000
 1XJ  C45  C46  C43  110.39  3.000
 1XJ  S63  C47  F61  108.67  3.000
 1XJ  S63  C47  F60  109.72  3.000
 1XJ  F61  C47  F60  109.83  3.000
 1XJ  S63  C47  F59  109.63  3.000
 1XJ  F61  C47  F59  109.58  3.000
 1XJ  F60  C47  F59  109.40  3.000
 1XJ  C32  N48  C31  112.45  3.000
 1XJ  C31  N48  C19  120.47  3.000
 1XJ  C32  N48  C19  120.28  3.000
 1XJ  H55  N52  S64  114.74  3.000
 1XJ  H55  N52  C27  121.73  3.000
 1XJ  S64  N52  C27  123.02  3.000
 1XJ  C42  N49  C34  111.95  3.000
 1XJ  C42  N49  C33  113.80  3.000
 1XJ  C34  N49  C33  109.81  3.000
 1XJ  C44  N50  C36  111.45  3.000
 1XJ  C44  N50  C35  112.66  3.000
 1XJ  C36  N50  C35  109.59  3.000
 1XJ  C38  O58  C37  110.76  3.000
 1XJ  O55  S63  O54  120.32  3.000
 1XJ  O54  S63  C47  105.20  3.000
 1XJ  O55  S63  C47  105.06  3.000
 1XJ  O54  S63  C23  111.24  3.000
 1XJ  O55  S63  C23  110.69  3.000
 1XJ  C47  S63  C23  102.38  3.000
 1XJ  O57  S64  O56  120.33  3.000
 1XJ  O56  S64  N52  109.13  3.000
 1XJ  O57  S64  N52  103.47  3.000
 1XJ  N52  S64  C22  104.67  3.000
 1XJ  O56  S64  C22  109.09  3.000
 1XJ  O57  S64  C22  108.97  3.000
 1XJ  H46  C42  H45  106.19  3.000
 1XJ  H46  C42  N49  111.32  3.000
 1XJ  H45  C42  N49  107.17  3.000
 1XJ  H46  C42  C26  109.20  3.000
 1XJ  H45  C42  C26  109.57  3.000
 1XJ  N49  C42  C26  113.14  3.000
 1XJ  O53  C27  N52  120.26  3.000
 1XJ  N52  C27  C18  116.39  3.000
 1XJ  O53  C27  C18  123.35  3.000
 1XJ  H54  N51  C46  114.56  3.000
 1XJ  H54  N51  C20  117.64  3.000
 1XJ  C46  N51  C20  127.79  3.000
 1XJ  C45  S62  C21  103.77  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
 1XJ  CONST_01  C15  C5   C17  C4      0.00   0.0  0
 1XJ  CONST_02  C15  C24  C14  C4      0.00   0.0  0
 1XJ  CONST_03  C14  C4   C17  C5      0.00   0.0  0
 1XJ  CONST_04  C14  C24  C15  C5      0.00   0.0  0
 1XJ  CONST_05  C9   C7   C18  C6      0.00   0.0  0
 1XJ  CONST_06  C9   C19  C8   C6      0.00   0.0  0
 1XJ  CONST_07  C8   C6   C18  C7      0.00   0.0  0
 1XJ  CONST_08  C8   C19  C9   C7      0.00   0.0  0
 1XJ  CONST_09  C16  C22  C13  C10     0.00   0.0  0
 1XJ  CONST_10  C16  C23  C20  C10     0.00   0.0  0
 1XJ  CONST_11  C23  C20  C10  C13     0.00   0.0  0
 1XJ  CONST_12  C23  C16  C22  C13     0.00   0.0  0
 1XJ  CONST_13  C24  C14  C4   C17     0.00   0.0  0
 1XJ  CONST_14  C24  C15  C5   C17     0.00   0.0  0
 1XJ  CONST_15  C22  C13  C10  C20     0.00   0.0  0
 1XJ  CONST_16  C22  C16  C23  C20     0.00   0.0  0
 1XJ  CONST_17  C1   C2   C11  C21     0.00   0.0  0
 1XJ  CONST_18  C1   C3   C12  C21     0.00   0.0  0
 1XJ  CONST_19  C12  C21  C11  C2      0.00   0.0  0
 1XJ  CONST_20  C12  C3   C1   C2      0.00   0.0  0
 1XJ  CONST_21  C11  C2   C1   C3      0.00   0.0  0
 1XJ  CONST_22  C11  C21  C12  C3      0.00   0.0  0
 1XJ  CONST_23  C19  C8   C6   C18     0.00   0.0  0
 1XJ  CONST_24  C19  C9   C7   C18     0.00   0.0  0
 1XJ  CONST_25  N48  C19  C8   C6    180.00   0.0  0
 1XJ  CONST_26  N48  C19  C9   C7    180.00   0.0  0
 1XJ  CONST_27  C25  C17  C5   C15   180.00   0.0  0
 1XJ  CONST_28  C25  C17  C4   C14   180.00   0.0  0
 1XJ  CONST_29  CL6  C24  C14  C4    180.00   0.0  0
 1XJ  CONST_30  CL6  C24  C15  C5    180.00   0.0  0
 1XJ  CONST_31  C27  C18  C6   C8    180.00   0.0  0
 1XJ  CONST_32  S64  C22  C13  C10   180.00   0.0  0
 1XJ  CONST_33  S63  C23  C20  C10   180.00   0.0  0
 1XJ  CONST_34  N51  C20  C10  C13   180.00   0.0  0
 1XJ  CONST_35  S63  C23  C16  C22   180.00   0.0  0
 1XJ  CONST_36  S62  C21  C11  C2    180.00   0.0  0
 1XJ  CONST_37  S62  C21  C12  C3    180.00   0.0  0
 1XJ  CONST_38  C27  C18  C7   C9    180.00   0.0  0
 1XJ  CONST_39  N51  C20  C23  C16   180.00   0.0  0
 1XJ  CONST_40  S64  C22  C16  C23   180.00   0.0  0
 1XJ  CONST_41  H2   C5   C17  C4    180.00   0.0  0
 1XJ  CONST_42  H1   C4   C17  C5    180.00   0.0  0
 1XJ  CONST_43  H4   C7   C18  C6    180.00   0.0  0
 1XJ  CONST_44  H3   C6   C18  C7    180.00   0.0  0
 1XJ  CONST_45  H14  C9   C19  C8    180.00   0.0  0
 1XJ  CONST_46  H18  C16  C22  C13   180.00   0.0  0
 1XJ  CONST_47  H17  C14  C24  C15   180.00   0.0  0
 1XJ  CONST_48  H8   C15  C5   C17   180.00   0.0  0
 1XJ  CONST_49  H7   C13  C10  C20   180.00   0.0  0
 1XJ  CONST_50  H12  C2   C11  C21   180.00   0.0  0
 1XJ  CONST_51  H13  C3   C12  C21   180.00   0.0  0
 1XJ  CONST_52  H6   C10  C13  C22   180.00   0.0  0
 1XJ  CONST_53  H15  C11  C2   C1    180.00   0.0  0
 1XJ  CONST_54  H16  C12  C3   C1    180.00   0.0  0
 1XJ  CONST_55  H5   C8   C19  C9    180.00   0.0  0
 1XJ  CONST_56  H11  C1   C2   C11   180.00   0.0  0
 1XJ  CONST_57  C46  N51  C20  C10     0.00   0.0  0
 1XJ  CONST_58  C46  N51  C20  C23   180.00   0.0  0
 1XJ  CONST_59  H54  N51  C20  C10   180.00   0.0  0
 1XJ  CONST_60  S64  N52  C27  C18   180.00   0.0  0
 1XJ  CONST_61  H55  N52  C27  C18     0.00   0.0  0
 1XJ  CONST_62  S64  N52  C27  O53     0.00   0.0  0
 1XJ  Var_01    C26  C25  C17  C4     79.09  30.0  2
 1XJ  Var_02    C32  N48  C19  C8   -179.69  30.0  2
 1XJ  Var_03    C29  C26  C25  C17   175.47  30.0  1
 1XJ  Var_04    C30  C28  C25  C17   169.17  30.0  1
 1XJ  Var_05    C30  C39  C29  C26    44.75  30.0  1
 1XJ  Var_06    C29  C39  C30  C28   -60.44  30.0  1
 1XJ  Var_07    C34  C32  N48  C19  -157.13  30.0  1
 1XJ  Var_08    C33  C31  N48  C19   156.69  30.0  1
 1XJ  Var_09    C39  C29  C26  C25   -14.62  30.0  1
 1XJ  Var_10    C39  C30  C28  C25    44.84  30.0  1
 1XJ  Var_11    C34  N49  C33  C31   -59.40  30.0  1
 1XJ  Var_12    C33  N49  C34  C32    59.55  30.0  1
 1XJ  Var_13    C38  C36  N50  C35    56.33  30.0  1
 1XJ  Var_14    C37  C35  N50  C36   -56.08  30.0  1
 1XJ  Var_15    N49  C34  C32  N48   -55.48  30.0  1
 1XJ  Var_16    N49  C33  C31  N48    55.79  30.0  1
 1XJ  Var_17    O58  C38  C36  N50   -57.32  30.0  1
 1XJ  Var_18    O58  C37  C35  N50    56.90  30.0  1
 1XJ  Var_19    N49  C42  C26  C25   -73.92  30.0  2
 1XJ  Var_20    H37  C38  O58  C37   -64.72  30.0  1
 1XJ  Var_21    H35  C37  O58  C38  -177.64  30.0  1
 1XJ  Var_22    O53  C27  C18  C6     -9.63  30.0  2
 1XJ  Var_23    O57  S64  C22  C13   -30.89  30.0  1
 1XJ  Var_24    C47  S63  C23  C20   -85.51  30.0  2
 1XJ  Var_25    C43  C44  N50  C35   -71.65  30.0  1
 1XJ  Var_26    H39  C40  C39  C29    55.95  30.0  3
 1XJ  Var_27    H42  C41  C39  C29    57.65  30.0  3
 1XJ  Var_28    C46  C45  S62  C21  -176.67  30.0  1
 1XJ  Var_29    C27  N52  S64  C22    62.76  30.0  3
 1XJ  Var_30    F60  C47  S63  C23   -61.49  30.0  2
 1XJ  Var_31    N50  C44  C43  C46  -177.90  30.0  1

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
 1XJ  chir_01  C46  C45  C43  N51  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
 1XJ  plan-1  C6   0.020
 1XJ  plan-1  C7   0.020
 1XJ  plan-1  C8   0.020
 1XJ  plan-1  C9   0.020
 1XJ  plan-1  C18  0.020
 1XJ  plan-1  C19  0.020
 1XJ  plan-1  N48  0.020
 1XJ  plan-1  H3   0.020
 1XJ  plan-1  H4   0.020
 1XJ  plan-1  H5   0.020
 1XJ  plan-1  H14  0.020
 1XJ  plan-1  C27  0.020
 1XJ  plan-2  C10  0.020
 1XJ  plan-2  C13  0.020
 1XJ  plan-2  C20  0.020
 1XJ  plan-2  C22  0.020
 1XJ  plan-2  C16  0.020
 1XJ  plan-2  C23  0.020
 1XJ  plan-2  S63  0.020
 1XJ  plan-2  S64  0.020
 1XJ  plan-2  H6   0.020
 1XJ  plan-2  H7   0.020
 1XJ  plan-2  H18  0.020
 1XJ  plan-2  N51  0.020
 1XJ  plan-3  C4   0.020
 1XJ  plan-3  C5   0.020
 1XJ  plan-3  C15  0.020
 1XJ  plan-3  C17  0.020
 1XJ  plan-3  C24  0.020
 1XJ  plan-3  C14  0.020
 1XJ  plan-3  C25  0.020
 1XJ  plan-3  CL6  0.020
 1XJ  plan-3  H1   0.020
 1XJ  plan-3  H2   0.020
 1XJ  plan-3  H8   0.020
 1XJ  plan-3  H17  0.020
 1XJ  plan-4  C21  0.020
 1XJ  plan-4  C1   0.020
 1XJ  plan-4  C2   0.020
 1XJ  plan-4  C3   0.020
 1XJ  plan-4  C11  0.020
 1XJ  plan-4  C12  0.020
 1XJ  plan-4  H11  0.020
 1XJ  plan-4  H12  0.020
 1XJ  plan-4  H13  0.020
 1XJ  plan-4  H15  0.020
 1XJ  plan-4  H16  0.020
 1XJ  plan-4  S62  0.020
 1XJ  plan-5  C18  0.020
 1XJ  plan-5  N52  0.020
 1XJ  plan-5  O53  0.020
 1XJ  plan-5  S64  0.020
 1XJ  plan-5  H55  0.020
 1XJ  plan-5  C27  0.020
 1XJ  plan-6  C20  0.020
 1XJ  plan-6  C46  0.020
 1XJ  plan-6  H54  0.020
 1XJ  plan-6  N51  0.020

