# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 23:31:11 2022
#   Inital geometry file: a 227 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc(N)cc4)cc1)OCC
#
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
 XUS  XUS  "diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate"  ligand  99  49  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XUS
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
 XUS  C13   C  CH1   0   0.060  20.1130  -0.3208  15.1587
 XUS  C15   C  CH1   0  -0.107  19.8490   0.1017  16.6120
 XUS  C17   C  C     0   0.760  21.7746   0.4512  18.0812
 XUS  C20   C  CH1   0   0.015  23.5684   1.0988  19.4892
 XUS  C21   C  CH2   0  -0.202  24.7346   2.0564  19.3240
 XUS  C24   C  CR15  0   0.325  23.7447   2.7867  21.2372
 XUS  C26   C  CH2   0  -0.188  21.5019   3.1647  21.0579
 XUS  C28   C  CH2   0  -0.523  18.5284   0.8570  16.8010
 XUS  C01   C  CR6   0   0.350  15.7876  -6.0189  13.8408
 XUS  C02   C  CR16  0  -0.320  16.9020  -6.5980  14.4718
 XUS  C03   C  CR16  0  -0.232  17.7434  -5.8397  15.2583
 XUS  C04   C  CR6   0  -0.216  17.4972  -4.4816  15.4415
 XUS  C05   C  CR16  0  -0.234  16.3944  -3.8909  14.8256
 XUS  C06   C  CR16  0  -0.317  15.5534  -4.6459  14.0378
 XUS  C11   C  CH2   0  -0.291  20.3693  -3.6625  14.4143
 XUS  C12   C  CH2   0  -0.356  19.2302  -1.4787  14.6850
 XUS  C23   C  CR15  0  -0.417  23.1108   1.4064  20.9252
 XUS  C25   C  CH2   0  -0.471  21.6230   1.6531  21.1802
 XUS  C29   C  CR6   0   0.124  18.3214   1.2641  18.2332
 XUS  C30   C  CR16  0  -0.289  18.1352   0.3185  19.2355
 XUS  C31   C  CR16  0  -0.354  18.0073   0.6833  20.5701
 XUS  C32   C  CR6   0   0.371  18.0711   2.0268  20.9217
 XUS  C33   C  CR16  0  -0.319  18.2288   2.9906  19.9310
 XUS  C34   C  CR16  0  -0.311  18.3549   2.6052  18.6077
 XUS  C37   C  CH1   0  -0.254  21.8013  -3.2066  14.1487
 XUS  C38   C  CH2   0  -0.419  22.4367  -4.0761  13.0566
 XUS  C39   C  CH3   0  -0.665  22.6242  -3.1786  15.4302
 XUS  C41   C  CH2   0  -0.492  18.1716   1.5712  23.2527
 XUS  C45   C  CH2   0  -0.187  17.3451   4.7156  25.5695
 XUS  C46   C  CH2   0  -0.187  17.8882   1.0714  26.8148
 XUS  C47   C  CH3   0  -0.678  17.3237   5.7544  24.4744
 XUS  C48   C  CH3   0  -0.703  16.9043   0.0923  26.2162
 XUS  N10   N  N     0  -0.566  19.6235  -2.7512  15.2880
 XUS  N16   N  NH1   0  -0.667  20.9458   0.9023  17.1227
 XUS  O14   O  OH1   0  -0.666  19.9075   0.7321  14.2439
 XUS  O18   O  O     0  -0.512  21.8002  -0.6846  18.5113
 XUS  O19   O  O2    0  -0.492  22.5913   1.4272  18.5048
 XUS  O22   O  O2    0  -0.496  24.3775   3.2101  20.0508
 XUS  O27   O  O     0  -0.490  22.7291   3.6592  21.5838
 XUS  O35   O  O2    0  -0.483  17.9949   2.4839  22.1957
 XUS  O43   O  O2    0  -0.603  17.3225   3.3849  25.0177
 XUS  O44   O  O2    0  -0.583  18.8747   1.5301  25.8762
 XUS  O49   O  O     0  -0.688  19.8813   3.3844  24.4537
 XUS  P42   P  P     0   1.421  18.6614   2.5775  24.6877
 XUS  S07   S  S     0   1.361  18.6079  -3.4890  16.3720
 XUS  H131  H  HCH1  0   0.235  21.1548  -0.6632  15.1202
 XUS  H151  H  HCH1  0   0.260  19.8282  -0.8039  17.2159
 XUS  H201  H  HCH1  0   0.266  23.8808   0.0620  19.3720
 XUS  H212  H  HCH2  0   0.252  24.9327   2.3266  18.2861
 XUS  H211  H  HCH2  0   0.222  25.6402   1.5889  19.7320
 XUS  H241  H  HCR5  0   0.221  24.4699   2.7650  22.0592
 XUS  H261  H  HCH2  0   0.232  20.6866   3.5802  21.6489
 XUS  H262  H  HCH2  0   0.212  21.3626   3.4765  20.0176
 XUS  H282  H  HCH2  0   0.247  18.5201   1.7453  16.1657
 XUS  H281  H  HCH2  0   0.259  17.7055   0.2255  16.4624
 XUS  H021  H  HCR6  0   0.268  17.1019  -7.6542  14.3403
 XUS  H031  H  HCR6  0   0.277  18.5920  -6.3160  15.7312
 XUS  H051  H  HCR6  0   0.278  16.1799  -2.8387  14.9605
 XUS  H061  H  HCR6  0   0.269  14.6970  -4.1772  13.5686
 XUS  H111  H  HCH2  0   0.247  19.8306  -3.7763  13.4655
 XUS  H112  H  HCH2  0   0.259  20.4043  -4.6479  14.8792
 XUS  H122  H  HCH2  0   0.275  18.1759  -1.2590  14.8589
 XUS  H121  H  HCH2  0   0.270  19.3432  -1.5726  13.6017
 XUS  H231  H  HCR5  0   0.286  23.5061   0.6351  21.5861
 XUS  H252  H  HCH2  0   0.255  21.3769   1.3460  22.1986
 XUS  H251  H  HCH2  0   0.258  20.9462   1.1174  20.5174
 XUS  H301  H  HCR6  0   0.257  18.0890  -0.7327  18.9789
 XUS  H311  H  HCR6  0   0.278  17.8609  -0.0901  21.3130
 XUS  H331  H  HCR6  0   0.261  18.2729   4.0375  20.2047
 XUS  H341  H  HCR6  0   0.248  18.4930   3.3684  17.8507
 XUS  H361  H  HCH3  0   0.232  23.0651  -6.0828  12.5612
 XUS  H362  H  HCH3  0   0.224  23.2253  -5.7093  14.2689
 XUS  H363  H  HCH3  0   0.222  21.6392  -6.0432  13.5812
 XUS  H371  H  HCH1  0   0.239  21.7693  -2.1915  13.7377
 XUS  H381  H  HCH2  0   0.224  21.8416  -3.9788  12.1435
 XUS  H382  H  HCH2  0   0.228  23.4181  -3.6560  12.8208
 XUS  H392  H  HCH3  0   0.231  22.2101  -2.4813  16.1586
 XUS  H393  H  HCH3  0   0.222  22.6587  -4.1602  15.9065
 XUS  H391  H  HCH3  0   0.227  23.6512  -2.8722  15.2261
 XUS  H412  H  HCH2  0   0.274  17.2660   0.9881  23.4506
 XUS  H411  H  HCH2  0   0.273  18.9849   0.8617  23.0596
 XUS  H452  H  HCH2  0   0.235  18.2130   4.8489  26.2182
 XUS  H451  H  HCH2  0   0.248  16.4557   4.7866  26.1945
 XUS  H461  H  HCH2  0   0.246  18.4614   0.5924  27.6074
 XUS  H462  H  HCH2  0   0.238  17.3681   1.9241  27.2547
 XUS  H473  H  HCH3  0   0.238  17.2695   6.7484  24.9190
 XUS  H472  H  HCH3  0   0.235  18.2245   5.7072  23.8636
 XUS  H471  H  HCH3  0   0.235  16.4565   5.6281  23.8264
 XUS  H481  H  HCH3  0   0.250  16.2821  -0.3156  27.0132
 XUS  H483  H  HCH3  0   0.236  16.2384   0.5638  25.4933
 XUS  H482  H  HCH3  0   0.240  17.4152  -0.7398  25.7316
 XUS  H161  H  HNH1  0   0.398  20.9774   1.8841  16.8906
 XUS  H401  H  HNH2  0   0.393  14.2978  -6.3061  12.4753
 XUS  H402  H  HNH2  0   0.393  15.2439  -7.6759  12.7814
 XUS  H141  H  HOH1  0   0.453  20.5808   1.4046  14.3876
 XUS  N40   N  NH2   0  -0.853  14.9357  -6.7721  13.0987
 XUS  C36   C  CH3   0  -0.677  22.5961  -5.5548  13.3919
 XUS  O08   O  OS    0  -0.650  17.8448  -2.4316  17.0230
 XUS  O09   O  OS    0  -0.652  19.4308  -4.3672  17.1900

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
 XUS  N40  C01   single    1.358  0.020  1.358
 XUS  C01  C02   aromatic  1.405  0.020  1.405
 XUS  C01  C06   aromatic  1.407  0.020  1.407
 XUS  C38  C37   single    1.534  0.020  1.534
 XUS  C38  C36   single    1.525  0.020  1.525
 XUS  C02  C03   aromatic  1.379  0.020  1.379
 XUS  C06  C05   aromatic  1.378  0.020  1.378
 XUS  O14  C13   single    1.410  0.020  1.410
 XUS  C37  C11   single    1.526  0.020  1.526
 XUS  C37  C39   single    1.523  0.020  1.523
 XUS  C11  N10   single    1.466  0.020  1.466
 XUS  C12  C13   single    1.531  0.020  1.531
 XUS  C12  N10   single    1.462  0.020  1.462
 XUS  C03  C04   aromatic  1.392  0.020  1.392
 XUS  C05  C04   aromatic  1.394  0.020  1.394
 XUS  C13  C15   single    1.536  0.020  1.536
 XUS  C04  S07   single    1.756  0.020  1.756
 XUS  N10  S07   single    1.659  0.020  1.659
 XUS  S07  O08   double    1.457  0.020  1.457
 XUS  S07  O09   double    1.455  0.020  1.455
 XUS  C15  C28   single    1.533  0.020  1.533
 XUS  C15  N16   single    1.451  0.020  1.451
 XUS  C28  C29   single    1.503  0.020  1.503
 XUS  N16  C17   single    1.345  0.020  1.345
 XUS  C17  O19   single    1.341  0.020  1.341
 XUS  C17  O18   double    1.215  0.020  1.215
 XUS  C29  C34   aromatic  1.393  0.020  1.393
 XUS  C29  C30   aromatic  1.390  0.020  1.390
 XUS  O19  C20   single    1.425  0.020  1.425
 XUS  C34  C33   aromatic  1.384  0.020  1.384
 XUS  C30  C31   aromatic  1.389  0.020  1.389
 XUS  O22  C21   single    1.410  0.020  1.410
 XUS  O22  C24   single    1.410  0.020  1.410
 XUS  C21  C20   single    1.518  0.020  1.518
 XUS  O27  C26   single    1.424  0.020  1.424
 XUS  O27  C24   single    1.383  0.020  1.383
 XUS  C20  C23   single    1.538  0.020  1.538
 XUS  C33  C32   aromatic  1.391  0.020  1.391
 XUS  C26  C25   single    1.521  0.020  1.521
 XUS  C24  C23   single    1.551  0.020  1.551
 XUS  C25  C23   single    1.530  0.020  1.530
 XUS  C31  C32   aromatic  1.390  0.020  1.390
 XUS  C32  O35   single    1.356  0.020  1.356
 XUS  O35  C41   single    1.408  0.020  1.408
 XUS  C41  P42   single    1.820  0.020  1.820
 XUS  C47  C45   single    1.510  0.020  1.510
 XUS  P42  O49   double    1.481  0.020  1.481
 XUS  P42  O43   single    1.598  0.020  1.598
 XUS  P42  O44   single    1.598  0.020  1.598
 XUS  O43  C45   single    1.441  0.020  1.441
 XUS  O44  C46   single    1.437  0.020  1.437
 XUS  C48  C46   single    1.512  0.020  1.512
 XUS  C13  H131  single    0.970  0.020  1.090
 XUS  C15  H151  single    0.970  0.020  1.090
 XUS  C20  H201  single    0.970  0.020  1.090
 XUS  C21  H212  single    0.970  0.020  1.090
 XUS  C21  H211  single    0.970  0.020  1.090
 XUS  C24  H241  single    0.970  0.020  1.090
 XUS  C26  H261  single    0.970  0.020  1.090
 XUS  C26  H262  single    0.970  0.020  1.090
 XUS  C28  H282  single    0.970  0.020  1.090
 XUS  C28  H281  single    0.970  0.020  1.090
 XUS  C02  H021  single    0.930  0.020  1.080
 XUS  C03  H031  single    0.930  0.020  1.080
 XUS  C05  H051  single    0.930  0.020  1.080
 XUS  C06  H061  single    0.930  0.020  1.080
 XUS  C11  H111  single    0.970  0.020  1.090
 XUS  C11  H112  single    0.970  0.020  1.090
 XUS  C12  H122  single    0.970  0.020  1.090
 XUS  C12  H121  single    0.970  0.020  1.090
 XUS  C23  H231  single    0.970  0.020  1.090
 XUS  C25  H252  single    0.970  0.020  1.090
 XUS  C25  H251  single    0.970  0.020  1.090
 XUS  C30  H301  single    0.930  0.020  1.080
 XUS  C31  H311  single    0.930  0.020  1.080
 XUS  C33  H331  single    0.930  0.020  1.080
 XUS  C34  H341  single    0.930  0.020  1.080
 XUS  C36  H361  single    0.970  0.020  1.090
 XUS  C36  H362  single    0.970  0.020  1.090
 XUS  C36  H363  single    0.970  0.020  1.090
 XUS  C37  H371  single    0.970  0.020  1.090
 XUS  C38  H381  single    0.970  0.020  1.090
 XUS  C38  H382  single    0.970  0.020  1.090
 XUS  C39  H392  single    0.970  0.020  1.090
 XUS  C39  H393  single    0.970  0.020  1.090
 XUS  C39  H391  single    0.970  0.020  1.090
 XUS  C41  H412  single    0.970  0.020  1.090
 XUS  C41  H411  single    0.970  0.020  1.090
 XUS  C45  H452  single    0.970  0.020  1.090
 XUS  C45  H451  single    0.970  0.020  1.090
 XUS  C46  H461  single    0.970  0.020  1.090
 XUS  C46  H462  single    0.970  0.020  1.090
 XUS  C47  H473  single    0.970  0.020  1.090
 XUS  C47  H472  single    0.970  0.020  1.090
 XUS  C47  H471  single    0.970  0.020  1.090
 XUS  C48  H481  single    0.970  0.020  1.090
 XUS  C48  H483  single    0.970  0.020  1.090
 XUS  C48  H482  single    0.970  0.020  1.090
 XUS  N16  H161  single    0.860  0.020  1.020
 XUS  N40  H401  single    0.890  0.020  1.040
 XUS  N40  H402  single    0.890  0.020  1.040
 XUS  O14  H141  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 XUS  H131  C13  O14   110.41  3.000
 XUS  H131  C13  C12   107.49  3.000
 XUS  O14   C13  C12   106.26  3.000
 XUS  H131  C13  C15   106.39  3.000
 XUS  C12   C13  C15   113.67  3.000
 XUS  O14   C13  C15   112.54  3.000
 XUS  H151  C15  N16   106.15  3.000
 XUS  H151  C15  C28   108.96  3.000
 XUS  N16   C15  C28   109.63  3.000
 XUS  H151  C15  C13   107.41  3.000
 XUS  N16   C15  C13   110.79  3.000
 XUS  C28   C15  C13   113.59  3.000
 XUS  O19   C17  O18   123.76  3.000
 XUS  O18   C17  N16   125.37  3.000
 XUS  O19   C17  N16   110.87  3.000
 XUS  H201  C20  O19   109.98  3.000
 XUS  H201  C20  C23   112.10  3.000
 XUS  O19   C20  C23   113.25  3.000
 XUS  H201  C20  C21   111.61  3.000
 XUS  C23   C20  C21   101.77  3.000
 XUS  O19   C20  C21   107.83  3.000
 XUS  H211  C21  H212  108.02  3.000
 XUS  H211  C21  O22   111.46  3.000
 XUS  H212  C21  O22   109.51  3.000
 XUS  H211  C21  C20   108.95  3.000
 XUS  H212  C21  C20   113.54  3.000
 XUS  O22   C21  C20   105.40  3.000
 XUS  H241  C24  O27   108.08  3.000
 XUS  H241  C24  O22   109.88  3.000
 XUS  O27   C24  O22   110.56  3.000
 XUS  H241  C24  C23   113.80  3.000
 XUS  O27   C24  C23   108.17  3.000
 XUS  O22   C24  C23   106.35  3.000
 XUS  H262  C26  H261  108.16  3.000
 XUS  H262  C26  O27   111.21  3.000
 XUS  H261  C26  O27   108.19  3.000
 XUS  H262  C26  C25   111.68  3.000
 XUS  H261  C26  C25   113.26  3.000
 XUS  O27   C26  C25   104.29  3.000
 XUS  H281  C28  H282  106.53  3.000
 XUS  H281  C28  C29   110.40  3.000
 XUS  H282  C28  C29   109.45  3.000
 XUS  H281  C28  C15   109.04  3.000
 XUS  H282  C28  C15   109.60  3.000
 XUS  C29   C28  C15   111.68  3.000
 XUS  N40   C01  C06   120.90  3.000
 XUS  C06   C01  C02   118.12  3.000
 XUS  N40   C01  C02   120.95  3.000
 XUS  H021  C02  C03   119.53  3.000
 XUS  H021  C02  C01   119.58  3.000
 XUS  C03   C02  C01   120.88  3.000
 XUS  H031  C03  C04   120.70  3.000
 XUS  H031  C03  C02   119.06  3.000
 XUS  C04   C03  C02   120.23  3.000
 XUS  S07   C04  C05   119.65  3.000
 XUS  S07   C04  C03   120.61  3.000
 XUS  C05   C04  C03   119.67  3.000
 XUS  H051  C05  C06   118.89  3.000
 XUS  H051  C05  C04   120.90  3.000
 XUS  C06   C05  C04   120.21  3.000
 XUS  H061  C06  C05   119.55  3.000
 XUS  H061  C06  C01   119.56  3.000
 XUS  C05   C06  C01   120.89  3.000
 XUS  H112  C11  H111  106.91  3.000
 XUS  H112  C11  N10   108.91  3.000
 XUS  H111  C11  N10   109.27  3.000
 XUS  H112  C11  C37   108.31  3.000
 XUS  H111  C11  C37   109.95  3.000
 XUS  N10   C11  C37   113.28  3.000
 XUS  H121  C12  H122  105.98  3.000
 XUS  H121  C12  N10   107.83  3.000
 XUS  H122  C12  N10   111.69  3.000
 XUS  H121  C12  C13   108.17  3.000
 XUS  H122  C12  C13   110.83  3.000
 XUS  N10   C12  C13   112.05  3.000
 XUS  H231  C23  C25   111.46  3.000
 XUS  H231  C23  C24   111.08  3.000
 XUS  C25   C23  C24   102.74  3.000
 XUS  H231  C23  C20   108.46  3.000
 XUS  C25   C23  C20   118.51  3.000
 XUS  C24   C23  C20   104.14  3.000
 XUS  H251  C25  H252  106.83  3.000
 XUS  H251  C25  C23   115.09  3.000
 XUS  H252  C25  C23   109.24  3.000
 XUS  H251  C25  C26   112.99  3.000
 XUS  H252  C25  C26   109.67  3.000
 XUS  C23   C25  C26   102.96  3.000
 XUS  C34   C29  C30   117.66  3.000
 XUS  C30   C29  C28   121.40  3.000
 XUS  C34   C29  C28   120.91  3.000
 XUS  H301  C30  C31   118.59  3.000
 XUS  H301  C30  C29   119.67  3.000
 XUS  C31   C30  C29   121.74  3.000
 XUS  H311  C31  C32   121.54  3.000
 XUS  H311  C31  C30   118.96  3.000
 XUS  C32   C31  C30   119.50  3.000
 XUS  O35   C32  C33   116.23  3.000
 XUS  O35   C32  C31   124.12  3.000
 XUS  C33   C32  C31   119.65  3.000
 XUS  H331  C33  C34   120.47  3.000
 XUS  H331  C33  C32   119.63  3.000
 XUS  C34   C33  C32   119.89  3.000
 XUS  H341  C34  C33   118.91  3.000
 XUS  H341  C34  C29   119.56  3.000
 XUS  C33   C34  C29   121.54  3.000
 XUS  H371  C37  C39   108.32  3.000
 XUS  H371  C37  C38   105.68  3.000
 XUS  C39   C37  C38   112.68  3.000
 XUS  H371  C37  C11   108.34  3.000
 XUS  C39   C37  C11   111.47  3.000
 XUS  C38   C37  C11   110.07  3.000
 XUS  H382  C38  H381  105.91  3.000
 XUS  H382  C38  C37   107.91  3.000
 XUS  H381  C38  C37   108.57  3.000
 XUS  H382  C38  C36   109.04  3.000
 XUS  H381  C38  C36   109.07  3.000
 XUS  C37   C38  C36   115.89  3.000
 XUS  H391  C39  H393  107.72  3.000
 XUS  H391  C39  H392  107.64  3.000
 XUS  H393  C39  H392  107.20  3.000
 XUS  H391  C39  C37   110.87  3.000
 XUS  H393  C39  C37   111.57  3.000
 XUS  H392  C39  C37   111.63  3.000
 XUS  H411  C41  H412  107.50  3.000
 XUS  H411  C41  P42   107.28  3.000
 XUS  H412  C41  P42   111.99  3.000
 XUS  H411  C41  O35   112.36  3.000
 XUS  H412  C41  O35   112.16  3.000
 XUS  P42   C41  O35   105.50  3.000
 XUS  H451  C45  H452  107.47  3.000
 XUS  H451  C45  O43   105.50  3.000
 XUS  H452  C45  O43   110.66  3.000
 XUS  H451  C45  C47   111.08  3.000
 XUS  H452  C45  C47   111.00  3.000
 XUS  O43   C45  C47   110.95  3.000
 XUS  H462  C46  H461  107.52  3.000
 XUS  H462  C46  O44   109.94  3.000
 XUS  H461  C46  O44   104.74  3.000
 XUS  H462  C46  C48   110.82  3.000
 XUS  H461  C46  C48   110.23  3.000
 XUS  O44   C46  C48   113.27  3.000
 XUS  H471  C47  H472  108.64  3.000
 XUS  H471  C47  H473  107.97  3.000
 XUS  H472  C47  H473  108.01  3.000
 XUS  H471  C47  C45   111.28  3.000
 XUS  H472  C47  C45   111.42  3.000
 XUS  H473  C47  C45   109.41  3.000
 XUS  H482  C48  H483  108.76  3.000
 XUS  H482  C48  H481  107.87  3.000
 XUS  H483  C48  H481  107.34  3.000
 XUS  H482  C48  C46   111.43  3.000
 XUS  H483  C48  C46   112.33  3.000
 XUS  H481  C48  C46   108.93  3.000
 XUS  S07   N10  C12   119.47  3.000
 XUS  S07   N10  C11   115.11  3.000
 XUS  C12   N10  C11   115.59  3.000
 XUS  H161  N16  C17   118.08  3.000
 XUS  H161  N16  C15   118.65  3.000
 XUS  C17   N16  C15   122.12  3.000
 XUS  H141  O14  C13   108.84  3.000
 XUS  C20   O19  C17   117.90  3.000
 XUS  C24   O22  C21   107.57  3.000
 XUS  C26   O27  C24   108.74  3.000
 XUS  C41   O35  C32   118.68  3.000
 XUS  P42   O43  C45   122.18  3.000
 XUS  P42   O44  C46   127.11  3.000
 XUS  O49   P42  O44   111.38  3.000
 XUS  O44   P42  O43   106.82  3.000
 XUS  O49   P42  O43   116.58  3.000
 XUS  O44   P42  C41   105.06  3.000
 XUS  O43   P42  C41   102.51  3.000
 XUS  O49   P42  C41   113.47  3.000
 XUS  O09   S07  O08   118.87  3.000
 XUS  O09   S07  N10   106.83  3.000
 XUS  O08   S07  N10   106.85  3.000
 XUS  O09   S07  C04   108.32  3.000
 XUS  O08   S07  C04   108.40  3.000
 XUS  N10   S07  C04   107.00  3.000
 XUS  H402  N40  H401  114.51  3.000
 XUS  H402  N40  C01   118.58  3.000
 XUS  H401  N40  C01   118.64  3.000
 XUS  H363  C36  H362  107.65  3.000
 XUS  H363  C36  H361  107.02  3.000
 XUS  H362  C36  H361  107.22  3.000
 XUS  H363  C36  C38   112.38  3.000
 XUS  H362  C36  C38   112.00  3.000
 XUS  H361  C36  C38   110.31  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
 XUS  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 XUS  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 XUS  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 XUS  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 XUS  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 XUS  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 XUS  CONST_07  C32   C33  C34  C29     0.00   0.0  0
 XUS  CONST_08  C32   C31  C30  C29     0.00   0.0  0
 XUS  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 XUS  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 XUS  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 XUS  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 XUS  CONST_13  C33   C34  C29  C28   180.00   0.0  0
 XUS  CONST_14  C31   C30  C29  C28   180.00   0.0  0
 XUS  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 XUS  CONST_16  N40   C01  C02  C03   180.00   0.0  0
 XUS  CONST_17  N40   C01  C06  C05   180.00   0.0  0
 XUS  CONST_18  S07   C04  C05  C06   180.00   0.0  0
 XUS  CONST_19  O35   C32  C31  C30   180.00   0.0  0
 XUS  CONST_20  O35   C32  C33  C34   180.00   0.0  0
 XUS  CONST_21  H031  C03  C02  C01   180.00   0.0  0
 XUS  CONST_22  H051  C05  C06  C01   180.00   0.0  0
 XUS  CONST_23  H061  C06  C01  C02   180.00   0.0  0
 XUS  CONST_24  H051  C05  C04  C03   180.00   0.0  0
 XUS  CONST_25  H021  C02  C03  C04   180.00   0.0  0
 XUS  CONST_26  H061  C06  C05  C04   180.00   0.0  0
 XUS  CONST_27  H031  C03  C04  C05   180.00   0.0  0
 XUS  CONST_28  H021  C02  C01  C06   180.00   0.0  0
 XUS  CONST_29  H331  C33  C34  C29   180.00   0.0  0
 XUS  CONST_30  H311  C31  C30  C29   180.00   0.0  0
 XUS  CONST_31  H341  C34  C29  C30   180.00   0.0  0
 XUS  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 XUS  CONST_33  H341  C34  C33  C32   180.00   0.0  0
 XUS  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 XUS  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 XUS  CONST_36  H301  C30  C29  C34   180.00   0.0  0
 XUS  Var_01    C24   O22  C21  C20    39.81  30.0  1
 XUS  Var_02    C25   C26  O27  C24    35.80  30.0  1
 XUS  Var_03    O27   C26  C25  C23   -34.73  30.0  1
 XUS  Var_04    H212  C21  O22  C24   162.30  30.0  1
 XUS  Var_05    H211  C21  O22  C24   -78.24  30.0  1
 XUS  Var_06    H261  C26  O27  C24   156.64  30.0  1
 XUS  Var_07    H262  C26  O27  C24   -84.72  30.0  1
 XUS  Var_08    H261  C26  C25  C23  -152.13  30.0  1
 XUS  Var_09    H262  C26  C25  C23    85.47  30.0  1
 XUS  Var_10    H252  C25  C26  O27    81.45  30.0  1
 XUS  Var_11    H251  C25  C26  O27  -159.50  30.0  1
 XUS  Var_12    C34   C29  C28  C15   111.87  30.0  2
 XUS  Var_13    C30   C29  C28  C15   -65.95  30.0  2
 XUS  Var_14    N10   S07  C04  C03    96.34  30.0  2
 XUS  Var_15    O08   S07  C04  C03  -148.76  30.0  2
 XUS  Var_16    O09   S07  C04  C03   -18.51  30.0  2
 XUS  Var_17    N10   S07  C04  C05   -80.48  30.0  2
 XUS  Var_18    O08   S07  C04  C05    34.42  30.0  2
 XUS  Var_19    O09   S07  C04  C05   164.67  30.0  2
 XUS  Var_20    C41   O35  C32  C31    15.40  30.0  2
 XUS  Var_21    C41   O35  C32  C33  -164.30  30.0  2
 XUS  Var_22    H282  C28  C29  C30   172.50  30.0  2
 XUS  Var_23    H281  C28  C29  C30    55.56  30.0  2
 XUS  Var_24    H282  C28  C29  C34    -9.68  30.0  2
 XUS  Var_25    H281  C28  C29  C34  -126.62  30.0  2
 XUS  Var_26    N16   C17  O19  C20  -177.75  30.0  2
 XUS  Var_27    O18   C17  O19  C20     1.83  30.0  2
 XUS  Var_28    C11   N10  S07  C04   -57.17  30.0  2
 XUS  Var_29    C12   N10  S07  C04    87.21  30.0  2
 XUS  Var_30    P42   C41  O35  C32   158.04  30.0  3
 XUS  Var_31    H412  C41  O35  C32   -79.77  30.0  3
 XUS  Var_32    H411  C41  O35  C32    41.46  30.0  3
 XUS  Var_33    C11   N10  C12  C13  -103.77  30.0  3
 XUS  Var_34    S07   N10  C12  C13   112.02  30.0  3
 XUS  Var_35    O19   C17  N16  C15  -171.99  30.0  2
 XUS  Var_36    O18   C17  N16  C15     8.45  30.0  2
 XUS  Var_37    O08   S07  N10  C11  -173.11  30.0  3
 XUS  Var_38    O09   S07  N10  C11    58.67  30.0  3
 XUS  Var_39    C37   C11  N10  C12    72.43  30.0  2
 XUS  Var_40    O08   S07  N10  C12   -28.73  30.0  3
 XUS  Var_41    O09   S07  N10  C12  -156.95  30.0  3
 XUS  Var_42    S07   N10  C11  C37  -141.78  30.0  3
 XUS  Var_43    C45   O43  P42  C41  -148.12  30.0  3
 XUS  Var_44    C46   O44  P42  C41   -89.78  30.0  3
 XUS  Var_45    O49   P42  O43  C45   -23.56  30.0  2
 XUS  Var_46    O44   P42  O43  C45   101.69  30.0  2
 XUS  Var_47    O49   P42  O44  C46   146.97  30.0  1
 XUS  Var_48    O43   P42  O44  C46    18.63  30.0  1
 XUS  Var_49    P42   O43  C45  C47    91.41  30.0  1
 XUS  Var_50    P42   O44  C46  C48    74.56  30.0  2
 XUS  Var_51    O49   P42  C41  O35   -57.49  30.0  3
 XUS  Var_52    O43   P42  C41  O35    69.10  30.0  3
 XUS  Var_53    O44   P42  C41  O35  -179.39  30.0  3
 XUS  Var_54    H122  C12  N10  C11   131.20  30.0  2
 XUS  Var_55    H121  C12  N10  C11    15.16  30.0  2
 XUS  Var_56    H111  C11  N10  C12   -50.53  30.0  2
 XUS  Var_57    H112  C11  N10  C12  -166.98  30.0  2
 XUS  Var_58    H361  C36  C38  C37  -179.35  30.0  3
 XUS  Var_59    H362  C36  C38  C37   -60.01  30.0  3
 XUS  Var_60    H363  C36  C38  C37    61.31  30.0  3
 XUS  Var_61    H161  N16  C17  O18   176.05  30.0  1
 XUS  Var_62    H161  N16  C17  O19    -4.38  30.0  1
 XUS  Var_63    H412  C41  P42  O43   -53.19  30.0  3
 XUS  Var_64    H411  C41  P42  O43  -170.92  30.0  3
 XUS  Var_65    H473  C47  C45  O43   175.99  30.0  3
 XUS  Var_66    H472  C47  C45  O43   -64.64  30.0  3
 XUS  Var_67    H471  C47  C45  O43    56.77  30.0  3
 XUS  Var_68    H412  C41  P42  O44    58.32  30.0  3
 XUS  Var_69    H411  C41  P42  O44   -59.41  30.0  3
 XUS  Var_70    H481  C48  C46  O44   172.04  30.0  3
 XUS  Var_71    H483  C48  C46  O44   -69.18  30.0  3
 XUS  Var_72    H482  C48  C46  O44    53.15  30.0  3
 XUS  Var_73    H412  C41  P42  O49  -179.78  30.0  3
 XUS  Var_74    H411  C41  P42  O49    62.49  30.0  3
 XUS  Var_75    H452  C45  O43  P42   -32.26  30.0  3
 XUS  Var_76    H451  C45  O43  P42  -148.20  30.0  3
 XUS  Var_77    H461  C46  O44  P42  -165.29  30.0  3
 XUS  Var_78    H462  C46  O44  P42   -50.03  30.0  3
 XUS  Var_79    H111  C11  N10  S07    95.26  30.0  2
 XUS  Var_80    H112  C11  N10  S07   -21.20  30.0  2
 XUS  Var_81    H122  C12  N10  S07   -13.01  30.0  2
 XUS  Var_82    H121  C12  N10  S07  -129.05  30.0  2

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
 XUS  chir_01  C13  O14  C12  C15  positiv
 XUS  chir_02  C15  N16  C28  C13  negativ
 XUS  chir_03  C20  O19  C21  C23  negativ
 XUS  chir_04  C24  O22  O27  C23  negativ
 XUS  chir_05  C23  C20  C24  C25  negativ
 XUS  chir_06  C37  C38  C11  C39  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
 XUS  plan-1  C01   0.020
 XUS  plan-1  C02   0.020
 XUS  plan-1  C03   0.020
 XUS  plan-1  C04   0.020
 XUS  plan-1  C05   0.020
 XUS  plan-1  C06   0.020
 XUS  plan-1  S07   0.020
 XUS  plan-1  H021  0.020
 XUS  plan-1  H031  0.020
 XUS  plan-1  H051  0.020
 XUS  plan-1  H061  0.020
 XUS  plan-1  N40   0.020
 XUS  plan-2  C28   0.020
 XUS  plan-2  C29   0.020
 XUS  plan-2  C30   0.020
 XUS  plan-2  C31   0.020
 XUS  plan-2  C32   0.020
 XUS  plan-2  C33   0.020
 XUS  plan-2  C34   0.020
 XUS  plan-2  O35   0.020
 XUS  plan-2  H301  0.020
 XUS  plan-2  H311  0.020
 XUS  plan-2  H331  0.020
 XUS  plan-2  H341  0.020
 XUS  plan-3  C01   0.020
 XUS  plan-3  H401  0.020
 XUS  plan-3  H402  0.020
 XUS  plan-3  N40   0.020
 XUS  plan-4  C17   0.020
 XUS  plan-4  N16   0.020
 XUS  plan-4  O18   0.020
 XUS  plan-4  O19   0.020

