# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 06:12:54 2022
#   Inital geometry file: a 235 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)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(CC(CC)CC)[S](=O)(=O)c4ccc5OCOc5c4)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
 XW4  XW4  "diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate"  ligand  103  52  .  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_XW4
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
 XW4  C13   C  CH1   0   0.059  71.5123  57.6560  15.1755
 XW4  C15   C  CH1   0  -0.096  71.3129  58.1058  16.6257
 XW4  C17   C  C     0   0.760  73.3141  58.6685  17.9442
 XW4  C20   C  CH1   0   0.010  75.2315  59.5496  19.0456
 XW4  C21   C  CH2   0  -0.198  76.3544  60.4582  18.5817
 XW4  C24   C  CH1   0   0.331  75.4442  61.5950  20.3396
 XW4  C26   C  CH2   0  -0.184  73.1540  61.7523  20.3057
 XW4  C28   C  CH2   0  -0.524  69.9809  58.8224  16.8884
 XW4  C01   C  CR56  0   0.322  66.8920  52.5625  13.5818
 XW4  C02   C  CR56  0   0.320  67.9763  51.8444  14.0714
 XW4  C03   C  CR16  0  -0.337  68.8816  52.3913  14.9406
 XW4  C04   C  CR6   0  -0.192  68.6547  53.7283  15.3038
 XW4  C05   C  CR16  0  -0.256  67.5729  54.4518  14.8256
 XW4  C06   C  CR16  0  -0.330  66.6615  53.8676  13.9423
 XW4  C11   C  CH2   0  -0.293  71.8328  54.3018  14.6496
 XW4  C12   C  CH2   0  -0.362  70.6305  56.4814  14.7307
 XW4  C23   C  CH1   0  -0.416  74.9096  60.1441  20.4236
 XW4  C25   C  CH2   0  -0.481  73.4430  60.3421  20.7988
 XW4  C29   C  CR6   0   0.134  69.8332  59.2004  18.3377
 XW4  C30   C  CR16  0  -0.293  69.6470  58.2272  19.3177
 XW4  C31   C  CR16  0  -0.317  69.5226  58.5677  20.6564
 XW4  C32   C  CR6   0   0.348  69.5696  59.9020  21.0368
 XW4  C33   C  CR16  0  -0.316  69.7571  60.8883  20.0783
 XW4  C34   C  CR16  0  -0.315  69.8924  60.5302  18.7434
 XW4  C37   C  CH3   0  -0.676  74.3015  52.3446  14.3423
 XW4  C38   C  CH1   0  -0.248  73.3047  54.7164  14.6489
 XW4  C39   C  CH2   0  -0.431  74.1090  53.7452  13.7725
 XW4  C40   C  CH2   0  -0.434  73.8529  54.8552  16.0673
 XW4  C41   C  CH3   0  -0.667  75.2815  55.3774  16.1208
 XW4  C43   C  CH2   0  -0.492  70.4679  60.8359  23.0023
 XW4  C47   C  CH2   0  -0.172  68.9039  58.5928  24.9635
 XW4  C48   C  CH2   0  -0.192  68.3750  63.0250  24.5644
 XW4  C49   C  CH3   0  -0.678  68.5845  57.7014  26.1380
 XW4  C50   C  CH3   0  -0.679  67.6957  63.1597  23.2216
 XW4  C52   C  CH2   0   0.066  66.9059  50.5702  12.6040
 XW4  N10   N  N     0  -0.564  70.9649  55.2212  15.3956
 XW4  N16   N  NH1   0  -0.655  72.4029  58.9769  17.0083
 XW4  O08   O  OS    0  -0.640  69.1312  55.6036  17.0570
 XW4  O09   O  OS    0  -0.643  70.4928  53.4945  17.1416
 XW4  O14   O  OH1   0  -0.668  71.2689  58.7712  14.3497
 XW4  O18   O  O     0  -0.513  73.3849  57.6189  18.5520
 XW4  O19   O  O2    0  -0.493  74.1586  59.6955  18.1204
 XW4  O22   O  O2    0  -0.496  76.0084  61.7415  19.0566
 XW4  O27   O  O2    0  -0.491  74.3719  62.4581  20.5094
 XW4  O35   O  O     0  -0.476  67.9370  50.5868  13.5818
 XW4  O36   O  O2    0  -0.500  69.3810  60.2109  22.3568
 XW4  O42   O  O     0  -0.471  66.1607  51.7720  12.7749
 XW4  O45   O  O2    0  -0.580  69.8834  59.5613  25.3811
 XW4  O46   O  O2    0  -0.589  68.6348  61.6462  24.8862
 XW4  O51   O  O     0  -0.687  71.1877  61.7405  25.4750
 XW4  P44   P  P     0   1.377  70.1017  61.0162  24.7774
 XW4  S07   S  S     0   1.364  69.8243  54.5267  16.3668
 XW4  H131  H  HCH1  0   0.235  72.5605  57.3415  15.0976
 XW4  H151  H  HCH1  0   0.269  71.3659  57.2204  17.2584
 XW4  H201  H  HCH1  0   0.268  75.5429  58.5072  19.1043
 XW4  H212  H  HCH2  0   0.222  77.3017  60.1107  19.0132
 XW4  H211  H  HCH2  0   0.252  76.4678  60.4909  17.4974
 XW4  H241  H  HCH1  0   0.219  76.1947  61.8353  21.1015
 XW4  H262  H  HCH2  0   0.215  72.8567  61.7599  19.2521
 XW4  H261  H  HCH2  0   0.234  72.3729  62.2562  20.8755
 XW4  H282  H  HCH2  0   0.254  69.9202  59.7198  16.2701
 XW4  H281  H  HCH2  0   0.261  69.1566  58.1749  16.5875
 XW4  H031  H  HCR6  0   0.300  69.7114  51.8178  15.3302
 XW4  H051  H  HCR6  0   0.287  67.4121  55.4747  15.1360
 XW4  H061  H  HCR6  0   0.287  65.8102  54.4217  13.5720
 XW4  H111  H  HCH2  0   0.250  71.4711  54.2246  13.6180
 XW4  H112  H  HCH2  0   0.261  71.7536  53.3078  15.0876
 XW4  H122  H  HCH2  0   0.274  69.5780  56.7355  14.8631
 XW4  H121  H  HCH2  0   0.266  70.7702  56.3374  13.6546
 XW4  H231  H  HCH1  0   0.289  75.4452  59.5700  21.1800
 XW4  H251  H  HCH2  0   0.259  73.3495  60.3015  21.8852
 XW4  H252  H  HCH2  0   0.256  72.7596  59.5977  20.3940
 XW4  H301  H  HCR6  0   0.256  69.5939  57.1837  19.0331
 XW4  H311  H  HCR6  0   0.265  69.3747  57.7997  21.4059
 XW4  H331  H  HCR6  0   0.272  69.7845  61.9336  20.3617
 XW4  H341  H  HCR6  0   0.251  70.0319  61.3088  18.0027
 XW4  H372  H  HCH3  0   0.232  74.8397  51.7175  13.6309
 XW4  H371  H  HCH3  0   0.224  74.8832  52.3583  15.2649
 XW4  H373  H  HCH3  0   0.222  73.3553  51.8460  14.5563
 XW4  H381  H  HCH1  0   0.232  73.3805  55.6936  14.1572
 XW4  H391  H  HCH2  0   0.234  75.0898  54.1838  13.5747
 XW4  H392  H  HCH2  0   0.227  73.6208  53.6747  12.7957
 XW4  H402  H  HCH2  0   0.237  73.2112  55.5341  16.6314
 XW4  H401  H  HCH2  0   0.219  73.7883  53.8935  16.5864
 XW4  H411  H  HCH3  0   0.227  75.5926  55.5536  17.1510
 XW4  H413  H  HCH3  0   0.222  75.9935  54.6785  15.6799
 XW4  H412  H  HCH3  0   0.216  75.3718  56.3241  15.5839
 XW4  H431  H  HCH2  0   0.277  71.3841  60.2399  22.9191
 XW4  H432  H  HCH2  0   0.270  70.6855  61.8315  22.5963
 XW4  H472  H  HCH2  0   0.238  69.3195  58.0127  24.1385
 XW4  H471  H  HCH2  0   0.231  68.0009  59.0883  24.6049
 XW4  H481  H  HCH2  0   0.232  69.2999  63.6064  24.5917
 XW4  H482  H  HCH2  0   0.249  67.7321  63.4036  25.3587
 XW4  H493  H  HCH3  0   0.236  67.8679  56.9411  25.8276
 XW4  H492  H  HCH3  0   0.235  69.4742  57.1904  26.5061
 XW4  H491  H  HCH3  0   0.235  68.1418  58.2666  26.9579
 XW4  H503  H  HCH3  0   0.238  67.4313  64.2050  23.0610
 XW4  H502  H  HCH3  0   0.241  68.3417  62.8518  22.4001
 XW4  H501  H  HCH3  0   0.236  66.7790  62.5721  23.1807
 XW4  H521  H  HCH2  0   0.242  67.3424  50.5462  11.6006
 XW4  H522  H  HCH2  0   0.252  66.2573  49.7093  12.7638
 XW4  H161  H  HNH1  0   0.396  72.4483  59.8873  16.5761
 XW4  H141  H  HOH1  0   0.457  71.6167  58.5905  13.4705

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
 XW4  C13  C15   single    1.531  0.020  1.531
 XW4  C13  C12   single    1.535  0.020  1.535
 XW4  C13  O14   single    1.409  0.020  1.409
 XW4  C15  C28   single    1.535  0.020  1.535
 XW4  C15  N16   single    1.447  0.020  1.447
 XW4  C17  N16   single    1.342  0.020  1.342
 XW4  C17  O18   double    1.215  0.020  1.215
 XW4  C17  O19   single    1.341  0.020  1.341
 XW4  C20  C21   single    1.517  0.020  1.517
 XW4  C20  C23   single    1.535  0.020  1.535
 XW4  C20  O19   single    1.424  0.020  1.424
 XW4  C21  O22   single    1.411  0.020  1.411
 XW4  C24  C23   single    1.548  0.020  1.548
 XW4  C24  O22   single    1.409  0.020  1.409
 XW4  C24  O27   single    1.387  0.020  1.387
 XW4  C26  C25   single    1.522  0.020  1.522
 XW4  C28  C29   single    1.505  0.020  1.505
 XW4  C01  C02   aromatic  1.390  0.020  1.390
 XW4  C01  C06   aromatic  1.373  0.020  1.373
 XW4  C01  O42   single    1.346  0.020  1.346
 XW4  C02  C03   aromatic  1.369  0.020  1.369
 XW4  C02  O35   single    1.350  0.020  1.350
 XW4  C03  C04   aromatic  1.404  0.020  1.404
 XW4  C04  C05   aromatic  1.386  0.020  1.386
 XW4  C04  S07   single    1.771  0.020  1.771
 XW4  C05  C06   aromatic  1.397  0.020  1.397
 XW4  C11  C38   single    1.529  0.020  1.529
 XW4  C11  N10   single    1.468  0.020  1.468
 XW4  C12  N10   single    1.464  0.020  1.464
 XW4  C23  C25   single    1.527  0.020  1.527
 XW4  C29  C30   aromatic  1.394  0.020  1.394
 XW4  C29  C34   aromatic  1.392  0.020  1.392
 XW4  C30  C31   aromatic  1.387  0.020  1.387
 XW4  C31  C32   aromatic  1.388  0.020  1.388
 XW4  C32  C33   aromatic  1.388  0.020  1.388
 XW4  C32  O36   single    1.369  0.020  1.369
 XW4  C33  C34   aromatic  1.389  0.020  1.389
 XW4  C37  C39   single    1.524  0.020  1.524
 XW4  C38  C39   single    1.536  0.020  1.536
 XW4  C38  C40   single    1.527  0.020  1.527
 XW4  C40  C41   single    1.522  0.020  1.522
 XW4  C43  O36   single    1.410  0.020  1.410
 XW4  C43  P44   single    1.821  0.020  1.821
 XW4  C47  C49   single    1.509  0.020  1.509
 XW4  C47  O45   single    1.439  0.020  1.439
 XW4  C48  C50   single    1.511  0.020  1.511
 XW4  C48  O46   single    1.440  0.020  1.440
 XW4  C52  O35   single    1.421  0.020  1.421
 XW4  C52  O42   single    1.424  0.020  1.424
 XW4  N10  S07   single    1.651  0.020  1.651
 XW4  O08  S07   double    1.455  0.020  1.455
 XW4  O09  S07   double    1.454  0.020  1.454
 XW4  O45  P44   single    1.590  0.020  1.590
 XW4  O46  P44   single    1.600  0.020  1.600
 XW4  O51  P44   double    1.480  0.020  1.480
 XW4  C13  H131  single    0.970  0.020  1.090
 XW4  C15  H151  single    0.970  0.020  1.090
 XW4  C20  H201  single    0.970  0.020  1.090
 XW4  C21  H212  single    0.970  0.020  1.090
 XW4  C21  H211  single    0.970  0.020  1.090
 XW4  C24  H241  single    0.970  0.020  1.090
 XW4  C26  H262  single    0.970  0.020  1.090
 XW4  C26  H261  single    0.970  0.020  1.090
 XW4  C28  H282  single    0.970  0.020  1.090
 XW4  C28  H281  single    0.970  0.020  1.090
 XW4  C03  H031  single    0.930  0.020  1.080
 XW4  C05  H051  single    0.930  0.020  1.080
 XW4  C06  H061  single    0.930  0.020  1.080
 XW4  C11  H111  single    0.970  0.020  1.090
 XW4  C11  H112  single    0.970  0.020  1.090
 XW4  C12  H122  single    0.970  0.020  1.090
 XW4  C12  H121  single    0.970  0.020  1.090
 XW4  C23  H231  single    0.970  0.020  1.090
 XW4  C25  H251  single    0.970  0.020  1.090
 XW4  C25  H252  single    0.970  0.020  1.090
 XW4  C30  H301  single    0.930  0.020  1.080
 XW4  C31  H311  single    0.930  0.020  1.080
 XW4  C33  H331  single    0.930  0.020  1.080
 XW4  C34  H341  single    0.930  0.020  1.080
 XW4  C37  H372  single    0.970  0.020  1.090
 XW4  C37  H371  single    0.970  0.020  1.090
 XW4  C37  H373  single    0.970  0.020  1.090
 XW4  C38  H381  single    0.970  0.020  1.090
 XW4  C39  H391  single    0.970  0.020  1.090
 XW4  C39  H392  single    0.970  0.020  1.090
 XW4  C40  H402  single    0.970  0.020  1.090
 XW4  C40  H401  single    0.970  0.020  1.090
 XW4  C41  H411  single    0.970  0.020  1.090
 XW4  C41  H413  single    0.970  0.020  1.090
 XW4  C41  H412  single    0.970  0.020  1.090
 XW4  C43  H431  single    0.970  0.020  1.090
 XW4  C43  H432  single    0.970  0.020  1.090
 XW4  C47  H472  single    0.970  0.020  1.090
 XW4  C47  H471  single    0.970  0.020  1.090
 XW4  C48  H481  single    0.970  0.020  1.090
 XW4  C48  H482  single    0.970  0.020  1.090
 XW4  C49  H493  single    0.970  0.020  1.090
 XW4  C49  H492  single    0.970  0.020  1.090
 XW4  C49  H491  single    0.970  0.020  1.090
 XW4  C50  H503  single    0.970  0.020  1.090
 XW4  C50  H502  single    0.970  0.020  1.090
 XW4  C50  H501  single    0.970  0.020  1.090
 XW4  C52  H521  single    0.970  0.020  1.090
 XW4  C52  H522  single    0.970  0.020  1.090
 XW4  N16  H161  single    0.860  0.020  1.020
 XW4  O14  H141  single    0.850  0.020  0.980
 XW4  O27  C26   single    1.422  0.020  1.422

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
 XW4  H131  C13  O14   110.51  3.000
 XW4  H131  C13  C12   108.00  3.000
 XW4  O14   C13  C12   109.68  3.000
 XW4  H131  C13  C15   106.01  3.000
 XW4  O14   C13  C15   107.46  3.000
 XW4  C12   C13  C15   115.12  3.000
 XW4  H151  C15  N16   107.40  3.000
 XW4  H151  C15  C28   108.79  3.000
 XW4  N16   C15  C28   109.11  3.000
 XW4  H151  C15  C13   107.76  3.000
 XW4  N16   C15  C13   109.22  3.000
 XW4  C28   C15  C13   114.34  3.000
 XW4  O19   C17  O18   123.99  3.000
 XW4  O19   C17  N16   110.07  3.000
 XW4  O18   C17  N16   125.94  3.000
 XW4  H201  C20  O19   110.38  3.000
 XW4  H201  C20  C23   112.47  3.000
 XW4  O19   C20  C23   112.68  3.000
 XW4  H201  C20  C21   112.20  3.000
 XW4  O19   C20  C21   107.31  3.000
 XW4  C23   C20  C21   101.41  3.000
 XW4  H211  C21  H212  108.10  3.000
 XW4  H211  C21  O22   109.43  3.000
 XW4  H212  C21  O22   111.54  3.000
 XW4  H211  C21  C20   113.51  3.000
 XW4  H212  C21  C20   109.21  3.000
 XW4  O22   C21  C20   105.08  3.000
 XW4  H241  C24  O27   107.93  3.000
 XW4  H241  C24  O22   109.63  3.000
 XW4  O27   C24  O22   110.87  3.000
 XW4  H241  C24  C23   113.84  3.000
 XW4  O27   C24  C23   108.03  3.000
 XW4  O22   C24  C23   106.56  3.000
 XW4  H261  C26  H262  107.77  3.000
 XW4  H261  C26  O27   108.01  3.000
 XW4  H262  C26  O27   111.52  3.000
 XW4  O27   C26  C25   104.52  3.000
 XW4  H261  C26  C25   113.27  3.000
 XW4  H262  C26  C25   111.71  3.000
 XW4  H281  C28  H282  106.85  3.000
 XW4  H281  C28  C29   109.91  3.000
 XW4  H282  C28  C29   109.49  3.000
 XW4  H281  C28  C15   109.36  3.000
 XW4  H282  C28  C15   109.58  3.000
 XW4  C29   C28  C15   111.54  3.000
 XW4  O42   C01  C06   128.64  3.000
 XW4  O42   C01  C02   109.37  3.000
 XW4  C06   C01  C02   121.97  3.000
 XW4  O35   C02  C03   128.43  3.000
 XW4  O35   C02  C01   109.32  3.000
 XW4  C03   C02  C01   122.23  3.000
 XW4  H031  C03  C04   122.40  3.000
 XW4  H031  C03  C02   121.63  3.000
 XW4  C04   C03  C02   115.97  3.000
 XW4  S07   C04  C05   119.15  3.000
 XW4  S07   C04  C03   118.55  3.000
 XW4  C05   C04  C03   122.26  3.000
 XW4  H051  C05  C06   118.69  3.000
 XW4  H051  C05  C04   120.72  3.000
 XW4  C06   C05  C04   120.59  3.000
 XW4  H061  C06  C05   121.05  3.000
 XW4  H061  C06  C01   121.96  3.000
 XW4  C05   C06  C01   116.98  3.000
 XW4  H112  C11  H111  106.87  3.000
 XW4  H112  C11  N10   108.92  3.000
 XW4  H111  C11  N10   109.11  3.000
 XW4  H112  C11  C38   108.52  3.000
 XW4  H111  C11  C38   109.65  3.000
 XW4  N10   C11  C38   113.55  3.000
 XW4  H121  C12  H122  105.85  3.000
 XW4  H121  C12  N10   107.71  3.000
 XW4  H122  C12  N10   111.46  3.000
 XW4  H121  C12  C13   108.20  3.000
 XW4  H122  C12  C13   109.94  3.000
 XW4  N10   C12  C13   113.34  3.000
 XW4  H231  C23  C25   111.70  3.000
 XW4  H231  C23  C24   111.18  3.000
 XW4  C25   C23  C24   102.92  3.000
 XW4  H231  C23  C20   108.41  3.000
 XW4  C25   C23  C20   118.19  3.000
 XW4  C24   C23  C20   103.99  3.000
 XW4  H252  C25  H251  106.92  3.000
 XW4  H252  C25  C23   115.03  3.000
 XW4  H251  C25  C23   108.80  3.000
 XW4  H252  C25  C26   113.20  3.000
 XW4  H251  C25  C26   109.93  3.000
 XW4  C23   C25  C26   102.88  3.000
 XW4  C34   C29  C30   117.90  3.000
 XW4  C34   C29  C28   121.10  3.000
 XW4  C30   C29  C28   120.99  3.000
 XW4  H301  C30  C31   119.07  3.000
 XW4  H301  C30  C29   119.64  3.000
 XW4  C31   C30  C29   121.29  3.000
 XW4  H311  C31  C32   119.77  3.000
 XW4  H311  C31  C30   120.40  3.000
 XW4  C32   C31  C30   119.83  3.000
 XW4  O36   C32  C33   121.62  3.000
 XW4  O36   C32  C31   118.46  3.000
 XW4  C33   C32  C31   119.89  3.000
 XW4  H331  C33  C34   119.85  3.000
 XW4  H331  C33  C32   120.56  3.000
 XW4  C34   C33  C32   119.59  3.000
 XW4  H341  C34  C33   118.97  3.000
 XW4  H341  C34  C29   119.53  3.000
 XW4  C33   C34  C29   121.50  3.000
 XW4  H373  C37  H371  107.60  3.000
 XW4  H373  C37  H372  107.05  3.000
 XW4  H371  C37  H372  107.21  3.000
 XW4  H373  C37  C39   112.57  3.000
 XW4  H371  C37  C39   111.84  3.000
 XW4  H372  C37  C39   110.30  3.000
 XW4  H381  C38  C40   108.10  3.000
 XW4  H381  C38  C39   105.75  3.000
 XW4  C40   C38  C39   113.55  3.000
 XW4  H381  C38  C11   107.96  3.000
 XW4  C40   C38  C11   111.70  3.000
 XW4  C39   C38  C11   109.45  3.000
 XW4  H392  C39  H391  105.35  3.000
 XW4  H392  C39  C38   108.45  3.000
 XW4  H391  C39  C38   108.64  3.000
 XW4  H392  C39  C37   109.32  3.000
 XW4  H391  C39  C37   108.86  3.000
 XW4  C38   C39  C37   115.72  3.000
 XW4  H401  C40  H402  105.47  3.000
 XW4  H401  C40  C41   109.88  3.000
 XW4  H402  C40  C41   108.68  3.000
 XW4  H401  C40  C38   109.84  3.000
 XW4  H402  C40  C38   109.00  3.000
 XW4  C41   C40  C38   113.63  3.000
 XW4  H412  C41  H413  107.62  3.000
 XW4  H412  C41  H411  107.51  3.000
 XW4  H413  C41  H411  107.41  3.000
 XW4  H412  C41  C40   110.96  3.000
 XW4  H413  C41  C40   112.25  3.000
 XW4  H411  C41  C40   110.88  3.000
 XW4  H432  C43  H431  107.43  3.000
 XW4  H432  C43  P44   108.10  3.000
 XW4  H431  C43  P44   107.21  3.000
 XW4  H432  C43  O36   112.69  3.000
 XW4  H431  C43  O36   111.63  3.000
 XW4  P44   C43  O36   109.57  3.000
 XW4  H471  C47  H472  107.96  3.000
 XW4  H471  C47  O45   110.68  3.000
 XW4  H472  C47  O45   108.54  3.000
 XW4  H471  C47  C49   110.44  3.000
 XW4  H472  C47  C49   110.81  3.000
 XW4  O45   C47  C49   108.41  3.000
 XW4  H482  C48  H481  107.24  3.000
 XW4  H482  C48  O46   106.04  3.000
 XW4  H481  C48  O46   110.57  3.000
 XW4  H482  C48  C50   110.58  3.000
 XW4  H481  C48  C50   110.81  3.000
 XW4  O46   C48  C50   111.42  3.000
 XW4  H491  C49  H492  108.70  3.000
 XW4  H491  C49  H493  107.99  3.000
 XW4  H492  C49  H493  107.81  3.000
 XW4  H491  C49  C47   111.42  3.000
 XW4  H492  C49  C47   111.54  3.000
 XW4  H493  C49  C47   109.24  3.000
 XW4  H501  C50  H502  108.55  3.000
 XW4  H501  C50  H503  107.91  3.000
 XW4  H502  C50  H503  107.68  3.000
 XW4  H501  C50  C48   111.32  3.000
 XW4  H502  C50  C48   112.23  3.000
 XW4  H503  C50  C48   109.00  3.000
 XW4  H522  C52  H521  110.76  3.000
 XW4  H522  C52  O42   109.74  3.000
 XW4  H521  C52  O42   109.70  3.000
 XW4  H522  C52  O35   109.89  3.000
 XW4  H521  C52  O35   109.97  3.000
 XW4  O42   C52  O35   106.69  3.000
 XW4  S07   N10  C12   118.14  3.000
 XW4  S07   N10  C11   116.35  3.000
 XW4  C12   N10  C11   116.32  3.000
 XW4  H161  N16  C17   118.39  3.000
 XW4  H161  N16  C15   117.65  3.000
 XW4  C17   N16  C15   123.89  3.000
 XW4  H141  O14  C13   108.92  3.000
 XW4  C20   O19  C17   118.77  3.000
 XW4  C24   O22  C21   108.05  3.000
 XW4  C26   O27  C24   109.62  3.000
 XW4  C52   O35  C02   106.35  3.000
 XW4  C43   O36  C32   115.80  3.000
 XW4  C52   O42  C01   106.46  3.000
 XW4  P44   O45  C47   126.79  3.000
 XW4  P44   O46  C48   121.82  3.000
 XW4  O51   P44  O46   116.62  3.000
 XW4  O51   P44  O45   111.68  3.000
 XW4  O46   P44  O45   102.04  3.000
 XW4  O51   P44  C43   111.11  3.000
 XW4  O46   P44  C43   106.83  3.000
 XW4  O45   P44  C43   107.87  3.000
 XW4  O09   S07  O08   119.46  3.000
 XW4  O09   S07  N10   107.13  3.000
 XW4  O08   S07  N10   107.27  3.000
 XW4  O09   S07  C04   107.68  3.000
 XW4  O08   S07  C04   107.69  3.000
 XW4  N10   S07  C04   107.03  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
 XW4  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 XW4  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 XW4  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 XW4  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 XW4  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 XW4  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 XW4  CONST_07  C32   C31  C30  C29     0.00   0.0  0
 XW4  CONST_08  C32   C33  C34  C29     0.00   0.0  0
 XW4  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 XW4  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 XW4  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 XW4  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 XW4  CONST_13  C31   C30  C29  C28   180.00   0.0  0
 XW4  CONST_14  C33   C34  C29  C28   180.00   0.0  0
 XW4  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 XW4  CONST_16  S07   C04  C05  C06   180.00   0.0  0
 XW4  CONST_17  O36   C32  C31  C30   180.00   0.0  0
 XW4  CONST_18  O36   C32  C33  C34   180.00   0.0  0
 XW4  CONST_19  H031  C03  C02  C01   180.00   0.0  0
 XW4  CONST_20  H051  C05  C06  C01   180.00   0.0  0
 XW4  CONST_21  H061  C06  C01  C02   180.00   0.0  0
 XW4  CONST_22  H051  C05  C04  C03   180.00   0.0  0
 XW4  CONST_23  H061  C06  C05  C04   180.00   0.0  0
 XW4  CONST_24  H031  C03  C04  C05   180.00   0.0  0
 XW4  CONST_25  H311  C31  C30  C29   180.00   0.0  0
 XW4  CONST_26  H331  C33  C34  C29   180.00   0.0  0
 XW4  CONST_27  H341  C34  C29  C30   180.00   0.0  0
 XW4  CONST_28  H331  C33  C32  C31   180.00   0.0  0
 XW4  CONST_29  H301  C30  C31  C32   180.00   0.0  0
 XW4  CONST_30  H341  C34  C33  C32   180.00   0.0  0
 XW4  CONST_31  H311  C31  C32  C33   180.00   0.0  0
 XW4  CONST_32  H301  C30  C29  C34   180.00   0.0  0
 XW4  CONST_33  H031  C03  C02  O35     0.00   0.0  0
 XW4  CONST_34  H061  C06  C01  O42     0.00   0.0  0
 XW4  Var_01    C24   O22  C21  C20    38.58  30.0  1
 XW4  Var_02    C25   C26  O27  C24    32.61  30.0  1
 XW4  Var_03    C52   O35  C02  C01     8.46  30.0  1
 XW4  Var_04    O35   C52  O42  C01    12.99  30.0  1
 XW4  Var_05    C52   O42  C01  C02    -7.99  30.0  1
 XW4  Var_06    O42   C52  O35  C02   -13.14  30.0  1
 XW4  Var_07    C52   O35  C02  C03  -173.19  30.0  1
 XW4  Var_08    C52   O42  C01  C06   173.42  30.0  1
 XW4  Var_09    O27   C26  C25  C23   -34.37  30.0  1
 XW4  Var_10    H212  C21  O22  C24   -79.63  30.0  1
 XW4  Var_11    H211  C21  O22  C24   160.80  30.0  1
 XW4  Var_12    H262  C26  O27  C24   -88.25  30.0  1
 XW4  Var_13    H261  C26  O27  C24   153.50  30.0  1
 XW4  Var_14    H521  C52  O42  C01  -106.10  30.0  1
 XW4  Var_15    H522  C52  O42  C01   132.00  30.0  1
 XW4  Var_16    H521  C52  O35  C02   105.77  30.0  1
 XW4  Var_17    H522  C52  O35  C02  -132.05  30.0  1
 XW4  Var_18    H262  C26  C25  C23    86.37  30.0  1
 XW4  Var_19    H261  C26  C25  C23  -151.70  30.0  1
 XW4  Var_20    H251  C25  C26  O27    81.39  30.0  1
 XW4  Var_21    H252  C25  C26  O27  -159.13  30.0  1
 XW4  Var_22    C30   C29  C28  C15   -69.54  30.0  2
 XW4  Var_23    C34   C29  C28  C15   109.77  30.0  2
 XW4  Var_24    N10   S07  C04  C03    89.78  30.0  2
 XW4  Var_25    O08   S07  C04  C03  -155.16  30.0  2
 XW4  Var_26    O09   S07  C04  C03   -25.11  30.0  2
 XW4  Var_27    N10   S07  C04  C05   -88.22  30.0  2
 XW4  Var_28    O08   S07  C04  C05    26.84  30.0  2
 XW4  Var_29    O09   S07  C04  C05   156.89  30.0  2
 XW4  Var_30    C43   O36  C32  C31   117.87  30.0  2
 XW4  Var_31    C43   O36  C32  C33   -64.42  30.0  2
 XW4  Var_32    H282  C28  C29  C30   169.00  30.0  2
 XW4  Var_33    H281  C28  C29  C30    51.93  30.0  2
 XW4  Var_34    H282  C28  C29  C34   -11.69  30.0  2
 XW4  Var_35    H281  C28  C29  C34  -128.76  30.0  2
 XW4  Var_36    N16   C17  O19  C20  -177.97  30.0  1
 XW4  Var_37    O18   C17  O19  C20     1.83  30.0  1
 XW4  Var_38    C11   N10  S07  C04   -67.57  30.0  1
 XW4  Var_39    C12   N10  S07  C04    78.13  30.0  1
 XW4  Var_40    P44   C43  O36  C32  -174.32  30.0  1
 XW4  Var_41    H431  C43  O36  C32   -55.71  30.0  1
 XW4  Var_42    H432  C43  O36  C32    65.29  30.0  1
 XW4  Var_43    C11   N10  C12  C13   -97.77  30.0  3
 XW4  Var_44    S07   N10  C12  C13   116.52  30.0  3
 XW4  Var_45    O18   C17  N16  C15     3.05  30.0  2
 XW4  Var_46    O19   C17  N16  C15  -177.16  30.0  2
 XW4  Var_47    C37   C39  C38  C11   -71.31  30.0  3
 XW4  Var_48    C41   C40  C38  C11  -175.23  30.0  3
 XW4  Var_49    O08   S07  N10  C11   177.09  30.0  3
 XW4  Var_50    O09   S07  N10  C11    47.69  30.0  3
 XW4  Var_51    C38   C11  N10  C12    76.56  30.0  2
 XW4  Var_52    O08   S07  N10  C12   -37.21  30.0  3
 XW4  Var_53    O09   S07  N10  C12  -166.61  30.0  3
 XW4  Var_54    C40   C38  C39  C37    54.26  30.0  2
 XW4  Var_55    S07   N10  C11  C38  -137.11  30.0  3
 XW4  Var_56    N10   C11  C38  C39  -176.42  30.0  1
 XW4  Var_57    C41   C40  C38  C39    60.41  30.0  3
 XW4  Var_58    N10   C11  C38  C40    56.96  30.0  1
 XW4  Var_59    C47   O45  P44  C43   -58.67  30.0  1
 XW4  Var_60    C48   O46  P44  C43   -72.88  30.0  1
 XW4  Var_61    O46   P44  O45  C47    53.66  30.0  3
 XW4  Var_62    O51   P44  O45  C47   178.95  30.0  3
 XW4  Var_63    O45   P44  O46  C48   174.02  30.0  3
 XW4  Var_64    O51   P44  O46  C48    52.05  30.0  3
 XW4  Var_65    P44   O45  C47  C49  -152.84  30.0  3
 XW4  Var_66    P44   O46  C48  C50   104.22  30.0  3
 XW4  Var_67    O45   P44  C43  O36    60.59  30.0  3
 XW4  Var_68    O46   P44  C43  O36   -48.46  30.0  3
 XW4  Var_69    O51   P44  C43  O36  -176.68  30.0  3
 XW4  Var_70    H391  C39  C38  C11   165.93  30.0  3
 XW4  Var_71    H392  C39  C38  C11    51.91  30.0  3
 XW4  Var_72    H402  C40  C38  C11   -53.87  30.0  3
 XW4  Var_73    H401  C40  C38  C11    61.22  30.0  3
 XW4  Var_74    H122  C12  N10  C11   137.58  30.0  3
 XW4  Var_75    H121  C12  N10  C11    21.88  30.0  3
 XW4  Var_76    H111  C11  N10  C12   -46.07  30.0  2
 XW4  Var_77    H112  C11  N10  C12  -162.40  30.0  2
 XW4  Var_78    H381  C38  C39  C37   172.63  30.0  2
 XW4  Var_79    H372  C37  C39  C38   177.26  30.0  3
 XW4  Var_80    H371  C37  C39  C38   -63.53  30.0  3
 XW4  Var_81    H373  C37  C39  C38    57.76  30.0  3
 XW4  Var_82    H411  C41  C40  C38   174.33  30.0  3
 XW4  Var_83    H413  C41  C40  C38   -65.54  30.0  3
 XW4  Var_84    H412  C41  C40  C38    54.93  30.0  3
 XW4  Var_85    H111  C11  C38  C39   -54.09  30.0  1
 XW4  Var_86    H112  C11  C38  C39    62.32  30.0  1
 XW4  Var_87    H402  C40  C38  C39  -178.23  30.0  3
 XW4  Var_88    H401  C40  C38  C39   -63.13  30.0  3
 XW4  Var_89    H111  C11  C38  C40   179.29  30.0  1
 XW4  Var_90    H112  C11  C38  C40   -64.31  30.0  1
 XW4  Var_91    H391  C39  C38  C40   -68.51  30.0  3
 XW4  Var_92    H392  C39  C38  C40   177.48  30.0  3
 XW4  Var_93    H381  C38  C40  C41   -56.60  30.0  2
 XW4  Var_94    H381  C38  C11  N10   -61.76  30.0  3
 XW4  Var_95    H161  N16  C17  O18   179.81  30.0  2
 XW4  Var_96    H161  N16  C17  O19    -0.39  30.0  2
 XW4  Var_97    H493  C49  C47  O45  -178.13  30.0  3
 XW4  Var_98    H492  C49  C47  O45   -59.05  30.0  3
 XW4  Var_99    H491  C49  C47  O45    62.63  30.0  3
 XW4  Var_100   H431  C43  P44  O45   -60.72  30.0  2
 XW4  Var_101   H432  C43  P44  O45  -176.25  30.0  2
 XW4  Var_102   H503  C50  C48  O46   174.58  30.0  3
 XW4  Var_103   H502  C50  C48  O46   -66.23  30.0  3
 XW4  Var_104   H501  C50  C48  O46    55.67  30.0  3
 XW4  Var_105   H431  C43  P44  O46  -169.77  30.0  2
 XW4  Var_106   H432  C43  P44  O46    74.69  30.0  2
 XW4  Var_107   H431  C43  P44  O51    62.01  30.0  2
 XW4  Var_108   H432  C43  P44  O51   -53.52  30.0  2
 XW4  Var_109   H472  C47  O45  P44    86.74  30.0  2
 XW4  Var_110   H471  C47  O45  P44   -31.57  30.0  2
 XW4  Var_111   H481  C48  O46  P44   -19.48  30.0  2
 XW4  Var_112   H482  C48  O46  P44  -135.41  30.0  2
 XW4  Var_113   H111  C11  N10  S07   100.26  30.0  2
 XW4  Var_114   H112  C11  N10  S07   -16.07  30.0  2
 XW4  Var_115   H122  C12  N10  S07    -8.13  30.0  3
 XW4  Var_116   H121  C12  N10  S07  -123.82  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
 XW4  chir_01  C13  C15  C12  O14  negativ
 XW4  chir_02  C15  N16  C28  C13  negativ
 XW4  chir_03  C20  O19  C23  C21  positiv
 XW4  chir_04  C24  O22  O27  C23  negativ
 XW4  chir_05  C23  C25  C24  C20  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
 XW4  plan-1  C28   0.020
 XW4  plan-1  C29   0.020
 XW4  plan-1  C30   0.020
 XW4  plan-1  C31   0.020
 XW4  plan-1  C32   0.020
 XW4  plan-1  C33   0.020
 XW4  plan-1  C34   0.020
 XW4  plan-1  O36   0.020
 XW4  plan-1  H301  0.020
 XW4  plan-1  H311  0.020
 XW4  plan-1  H331  0.020
 XW4  plan-1  H341  0.020
 XW4  plan-2  C01   0.020
 XW4  plan-2  C02   0.020
 XW4  plan-2  C03   0.020
 XW4  plan-2  C04   0.020
 XW4  plan-2  C05   0.020
 XW4  plan-2  C06   0.020
 XW4  plan-2  O35   0.020
 XW4  plan-2  O42   0.020
 XW4  plan-2  S07   0.020
 XW4  plan-2  H031  0.020
 XW4  plan-2  H051  0.020
 XW4  plan-2  H061  0.020
 XW4  plan-3  C17   0.020
 XW4  plan-3  N16   0.020
 XW4  plan-3  O18   0.020
 XW4  plan-3  O19   0.020

