# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  9 18:12:38 2022
#   Inital geometry file: a 237 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]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)c4ccc(OC)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
 XVS  XVS  "diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate"  ligand  104  51  .  2022-09-15  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_XVS
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
 XVS  C13   C  CH1   0   0.059  19.9468  -1.0256  15.1409
 XVS  C15   C  CH1   0  -0.105  19.7510  -0.5447  16.5838
 XVS  C17   C  C     0   0.758  21.6326   0.6635  17.6161
 XVS  C20   C  CH1   0   0.015  23.2104   2.1409  18.5982
 XVS  C21   C  CH2   0  -0.203  23.8609   3.4357  18.1439
 XVS  C24   C  CH1   0   0.326  22.9259   4.0080  20.1383
 XVS  C26   C  CH2   0  -0.191  20.7175   3.4618  20.3287
 XVS  C28   C  CH2   0  -0.530  18.2987  -0.2348  16.9601
 XVS  C01   C  CR6   0   0.405  15.6702  -6.1742  14.0337
 XVS  C02   C  CR16  0  -0.371  16.9124  -6.8059  14.1157
 XVS  C03   C  CR16  0  -0.220  17.9135  -6.2622  14.9036
 XVS  C04   C  CR6   0  -0.217  17.6880  -5.0873  15.6079
 XVS  C05   C  CR16  0  -0.224  16.4468  -4.4581  15.5378
 XVS  C06   C  CR16  0  -0.331  15.4465  -4.9985  14.7579
 XVS  C11   C  CH2   0  -0.295  20.8749  -4.2841  14.6674
 XVS  C12   C  CH2   0  -0.362  19.3034  -2.3771  14.8234
 XVS  C23   C  CH1   0  -0.416  22.8673   2.4603  20.0629
 XVS  C25   C  CH2   0  -0.478  21.4542   2.1505  20.5572
 XVS  C29   C  CR6   0   0.122  18.1865   0.2106  18.3929
 XVS  C30   C  CR16  0  -0.287  18.5702  -0.6202  19.4404
 XVS  C31   C  CR16  0  -0.353  18.5294  -0.1972  20.7620
 XVS  C32   C  CR6   0   0.371  18.0893   1.0876  21.0590
 XVS  C33   C  CR16  0  -0.321  17.6696   1.9234  20.0291
 XVS  C34   C  CR16  0  -0.312  17.7281   1.4852  18.7169
 XVS  C37   C  CH1   0  -0.252  22.1929  -3.5538  14.4077
 XVS  C38   C  CH2   0  -0.430  23.0450  -4.3791  13.4333
 XVS  C39   C  CH2   0  -0.431  22.9125  -3.2161  15.7120
 XVS  C40   C  CH3   0  -0.668  24.1571  -2.3613  15.5200
 XVS  C42   C  CH2   0  -0.525  18.7199   0.9143  23.3348
 XVS  C46   C  CH2   0  -0.180  16.2643   1.6030  25.4917
 XVS  C47   C  CH2   0  -0.201  20.8227   3.5328  24.1941
 XVS  C48   C  CH3   0  -0.681  14.9204   2.2687  25.3314
 XVS  C49   C  CH3   0  -0.667  21.4033   4.1774  25.4300
 XVS  C51   C  CH3   0  -0.441  14.8168  -7.7968  12.5297
 XVS  N10   N  N     0  -0.563  19.9417  -3.5109  15.4965
 XVS  N16   N  NH1   0  -0.666  20.5526   0.6422  16.8159
 XVS  O08   O  OS    0  -0.646  19.8144  -5.4471  17.0901
 XVS  O09   O  OS    0  -0.641  18.4020  -3.4160  17.4738
 XVS  O14   O  OH1   0  -0.667  19.4046  -0.1231  14.2029
 XVS  O18   O  O     0  -0.508  22.1681  -0.3072  18.1115
 XVS  O19   O  O2    0  -0.492  22.0562   1.9246  17.7917
 XVS  O22   O  O2    0  -0.496  23.1728   4.4602  18.8264
 XVS  O27   O  O2    0  -0.493  21.6969   4.4633  20.5846
 XVS  O35   O  O2    0  -0.477  18.0453   1.6030  22.3119
 XVS  O44   O  O2    0  -0.576  17.2776   2.5109  25.0223
 XVS  O45   O  O2    0  -0.578  19.3949   3.3782  24.3083
 XVS  O50   O  O     0  -0.693  19.4404   1.3124  25.9345
 XVS  P43   P  P     0   1.400  18.7722   1.9926  24.8006
 XVS  S07   S  S     0   1.365  18.9962  -4.3724  16.5531
 XVS  H131  H  HCH1  0   0.236  21.0302  -1.1214  14.9944
 XVS  H151  H  HCH1  0   0.263  20.1313  -1.3299  17.2378
 XVS  H201  H  HCH1  0   0.266  23.8898   1.2941  18.5103
 XVS  H212  H  HCH2  0   0.253  23.7913   3.6054  17.0689
 XVS  H211  H  HCH2  0   0.223  24.9238   3.4157  18.4167
 XVS  H241  H  HCH1  0   0.223  23.6965   4.3907  20.8175
 XVS  H261  H  HCH2  0   0.234  19.8873   3.6165  21.0171
 XVS  H262  H  HCH2  0   0.223  20.3327   3.5368  19.3064
 XVS  H281  H  HCH2  0   0.248  17.9098   0.5472  16.3033
 XVS  H282  H  HCH2  0   0.267  17.6833  -1.1188  16.7926
 XVS  H021  H  HCR6  0   0.293  17.1176  -7.7228  13.5810
 XVS  H031  H  HCR6  0   0.286  18.8644  -6.7756  14.9612
 XVS  H051  H  HCR6  0   0.289  16.2506  -3.5507  16.0931
 XVS  H061  H  HCR6  0   0.277  14.4799  -4.5143  14.7039
 XVS  H112  H  HCH2  0   0.244  20.3972  -4.5274  13.7107
 XVS  H111  H  HCH2  0   0.264  21.0903  -5.2237  15.1714
 XVS  H122  H  HCH2  0   0.276  18.2327  -2.3373  15.0353
 XVS  H121  H  HCH2  0   0.274  19.3821  -2.5396  13.7450
 XVS  H231  H  HCH1  0   0.287  23.6236   2.0068  20.7036
 XVS  H252  H  HCH2  0   0.262  21.4877   1.9244  21.6244
 XVS  H251  H  HCH2  0   0.260  20.9697   1.3037  20.0760
 XVS  H301  H  HCR6  0   0.257  18.9144  -1.6252  19.2331
 XVS  H311  H  HCR6  0   0.278  18.8493  -0.8810  21.5372
 XVS  H331  H  HCR6  0   0.261  17.3232   2.9235  20.2585
 XVS  H341  H  HCR6  0   0.248  17.4193   2.1589  17.9262
 XVS  H363  H  HCH3  0   0.232  24.1467  -6.2233  13.2103
 XVS  H362  H  HCH3  0   0.224  24.2926  -5.5180  14.8112
 XVS  H361  H  HCH3  0   0.222  22.8159  -6.3550  14.3455
 XVS  H371  H  HCH1  0   0.233  21.9664  -2.6164  13.8866
 XVS  H381  H  HCH2  0   0.234  23.8761  -3.7621  13.0834
 XVS  H382  H  HCH2  0   0.226  22.4450  -4.5893  12.5426
 XVS  H392  H  HCH2  0   0.233  22.2234  -2.6862  16.3729
 XVS  H391  H  HCH2  0   0.221  23.1712  -4.1399  16.2384
 XVS  H403  H  HCH3  0   0.228  24.5923  -2.0849  16.4808
 XVS  H401  H  HCH3  0   0.221  24.9295  -2.8778  14.9488
 XVS  H402  H  HCH3  0   0.216  23.9167  -1.4371  14.9901
 XVS  H421  H  HCH2  0   0.276  18.2283  -0.0291  23.6015
 XVS  H422  H  HCH2  0   0.279  19.7534   0.6697  23.0583
 XVS  H461  H  HCH2  0   0.234  16.2926   0.6716  24.9193
 XVS  H462  H  HCH2  0   0.240  16.4554   1.3578  26.5381
 XVS  H471  H  HCH2  0   0.250  20.9851   4.1562  23.3157
 XVS  H472  H  HCH2  0   0.232  21.3060   2.5711  23.9985
 XVS  H482  H  HCH3  0   0.238  14.1417   1.5976  25.6926
 XVS  H481  H  HCH3  0   0.237  14.8626   3.1914  25.9084
 XVS  H483  H  HCH3  0   0.237  14.7121   2.4950  24.2861
 XVS  H491  H  HCH3  0   0.236  22.4700   4.3468  25.2814
 XVS  H492  H  HCH3  0   0.236  20.9362   5.1414  25.6307
 XVS  H493  H  HCH3  0   0.235  21.2824   3.5419  26.3064
 XVS  H511  H  HCH3  0   0.264  13.8758  -7.9626  12.0120
 XVS  H512  H  HCH3  0   0.235  15.6128  -7.6833  11.7901
 XVS  H513  H  HCH3  0   0.235  15.0334  -8.6645  13.1571
 XVS  H161  H  HNH1  0   0.399  20.1679   1.5309  16.5305
 XVS  H141  H  HOH1  0   0.453  19.9419   0.6754  14.1956
 XVS  O41   O  O2    0  -0.456  14.6464  -6.6198  13.2999
 XVS  C36   C  CH3   0  -0.678  23.5997  -5.6867  13.9861

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
 XVS  O41  C51   single    1.417  0.020  1.417
 XVS  O41  C01   single    1.336  0.020  1.336
 XVS  C01  C06   aromatic  1.399  0.020  1.399
 XVS  C01  C02   aromatic  1.396  0.020  1.396
 XVS  C06  C05   aromatic  1.379  0.020  1.379
 XVS  C38  C36   single    1.524  0.020  1.524
 XVS  C38  C37   single    1.535  0.020  1.535
 XVS  C02  C03   aromatic  1.385  0.020  1.385
 XVS  O14  C13   single    1.410  0.020  1.410
 XVS  C05  C04   aromatic  1.393  0.020  1.393
 XVS  C11  C37   single    1.529  0.020  1.529
 XVS  C11  N10   single    1.468  0.020  1.468
 XVS  C37  C39   single    1.527  0.020  1.527
 XVS  C12  C13   single    1.530  0.020  1.530
 XVS  C12  N10   single    1.465  0.020  1.465
 XVS  C03  C04   aromatic  1.388  0.020  1.388
 XVS  C04  S07   single    1.765  0.020  1.765
 XVS  C13  C15   single    1.534  0.020  1.534
 XVS  N10  S07   single    1.659  0.020  1.659
 XVS  C39  C40   single    1.522  0.020  1.522
 XVS  S07  O09   double    1.454  0.020  1.454
 XVS  S07  O08   double    1.454  0.020  1.454
 XVS  C15  C28   single    1.532  0.020  1.532
 XVS  C15  N16   single    1.451  0.020  1.451
 XVS  C28  C29   single    1.505  0.020  1.505
 XVS  N16  C17   single    1.344  0.020  1.344
 XVS  C29  C34   aromatic  1.393  0.020  1.393
 XVS  C29  C30   aromatic  1.391  0.020  1.391
 XVS  C17  O19   single    1.342  0.020  1.342
 XVS  C17  O18   double    1.214  0.020  1.214
 XVS  O19  C20   single    1.425  0.020  1.425
 XVS  C34  C33   aromatic  1.385  0.020  1.385
 XVS  C21  O22   single    1.410  0.020  1.410
 XVS  C21  C20   single    1.519  0.020  1.519
 XVS  C30  C31   aromatic  1.388  0.020  1.388
 XVS  O22  C24   single    1.409  0.020  1.409
 XVS  C20  C23   single    1.538  0.020  1.538
 XVS  O27  C26   single    1.424  0.020  1.424
 XVS  O27  C24   single    1.385  0.020  1.385
 XVS  C33  C32   aromatic  1.391  0.020  1.391
 XVS  C26  C25   single    1.521  0.020  1.521
 XVS  C24  C23   single    1.551  0.020  1.551
 XVS  C31  C32   aromatic  1.390  0.020  1.390
 XVS  C23  C25   single    1.529  0.020  1.529
 XVS  C32  O35   single    1.355  0.020  1.355
 XVS  O35  C42   single    1.406  0.020  1.406
 XVS  C42  P43   single    1.820  0.020  1.820
 XVS  C47  C49   single    1.510  0.020  1.510
 XVS  C47  O45   single    1.441  0.020  1.441
 XVS  O45  P43   single    1.597  0.020  1.597
 XVS  P43  O50   double    1.481  0.020  1.481
 XVS  P43  O44   single    1.597  0.020  1.597
 XVS  O44  C46   single    1.439  0.020  1.439
 XVS  C46  C48   single    1.508  0.020  1.508
 XVS  C13  H131  single    0.970  0.020  1.090
 XVS  C15  H151  single    0.970  0.020  1.090
 XVS  C20  H201  single    0.970  0.020  1.090
 XVS  C21  H212  single    0.970  0.020  1.090
 XVS  C21  H211  single    0.970  0.020  1.090
 XVS  C24  H241  single    0.970  0.020  1.090
 XVS  C26  H261  single    0.970  0.020  1.090
 XVS  C26  H262  single    0.970  0.020  1.090
 XVS  C28  H281  single    0.970  0.020  1.090
 XVS  C28  H282  single    0.970  0.020  1.090
 XVS  C02  H021  single    0.930  0.020  1.080
 XVS  C03  H031  single    0.930  0.020  1.080
 XVS  C05  H051  single    0.930  0.020  1.080
 XVS  C06  H061  single    0.930  0.020  1.080
 XVS  C11  H112  single    0.970  0.020  1.090
 XVS  C11  H111  single    0.970  0.020  1.090
 XVS  C12  H122  single    0.970  0.020  1.090
 XVS  C12  H121  single    0.970  0.020  1.090
 XVS  C23  H231  single    0.970  0.020  1.090
 XVS  C25  H252  single    0.970  0.020  1.090
 XVS  C25  H251  single    0.970  0.020  1.090
 XVS  C30  H301  single    0.930  0.020  1.080
 XVS  C31  H311  single    0.930  0.020  1.080
 XVS  C33  H331  single    0.930  0.020  1.080
 XVS  C34  H341  single    0.930  0.020  1.080
 XVS  C36  H363  single    0.970  0.020  1.090
 XVS  C36  H362  single    0.970  0.020  1.090
 XVS  C36  H361  single    0.970  0.020  1.090
 XVS  C37  H371  single    0.970  0.020  1.090
 XVS  C38  H381  single    0.970  0.020  1.090
 XVS  C38  H382  single    0.970  0.020  1.090
 XVS  C39  H392  single    0.970  0.020  1.090
 XVS  C39  H391  single    0.970  0.020  1.090
 XVS  C40  H403  single    0.970  0.020  1.090
 XVS  C40  H401  single    0.970  0.020  1.090
 XVS  C40  H402  single    0.970  0.020  1.090
 XVS  C42  H421  single    0.970  0.020  1.090
 XVS  C42  H422  single    0.970  0.020  1.090
 XVS  C46  H461  single    0.970  0.020  1.090
 XVS  C46  H462  single    0.970  0.020  1.090
 XVS  C47  H471  single    0.970  0.020  1.090
 XVS  C47  H472  single    0.970  0.020  1.090
 XVS  C48  H482  single    0.970  0.020  1.090
 XVS  C48  H481  single    0.970  0.020  1.090
 XVS  C48  H483  single    0.970  0.020  1.090
 XVS  C49  H491  single    0.970  0.020  1.090
 XVS  C49  H492  single    0.970  0.020  1.090
 XVS  C49  H493  single    0.970  0.020  1.090
 XVS  C51  H511  single    0.970  0.020  1.090
 XVS  C51  H512  single    0.970  0.020  1.090
 XVS  C51  H513  single    0.970  0.020  1.090
 XVS  N16  H161  single    0.860  0.020  1.020
 XVS  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
 XVS  H131  C13  O14   110.28  3.000
 XVS  H131  C13  C12   108.08  3.000
 XVS  O14   C13  C12   105.40  3.000
 XVS  H131  C13  C15   106.20  3.000
 XVS  C12   C13  C15   114.74  3.000
 XVS  O14   C13  C15   112.09  3.000
 XVS  H151  C15  N16   107.49  3.000
 XVS  H151  C15  C28   109.21  3.000
 XVS  N16   C15  C28   108.60  3.000
 XVS  H151  C15  C13   107.10  3.000
 XVS  N16   C15  C13   109.66  3.000
 XVS  C28   C15  C13   114.56  3.000
 XVS  O19   C17  O18   123.97  3.000
 XVS  O18   C17  N16   125.77  3.000
 XVS  O19   C17  N16   110.26  3.000
 XVS  H201  C20  O19   109.98  3.000
 XVS  H201  C20  C23   112.18  3.000
 XVS  O19   C20  C23   112.96  3.000
 XVS  H201  C20  C21   111.81  3.000
 XVS  C23   C20  C21   101.73  3.000
 XVS  O19   C20  C21   107.89  3.000
 XVS  H211  C21  H212  108.03  3.000
 XVS  H211  C21  O22   111.43  3.000
 XVS  H212  C21  O22   109.45  3.000
 XVS  H211  C21  C20   108.96  3.000
 XVS  H212  C21  C20   113.60  3.000
 XVS  O22   C21  C20   105.41  3.000
 XVS  H241  C24  O27   108.03  3.000
 XVS  H241  C24  O22   109.97  3.000
 XVS  O27   C24  O22   110.49  3.000
 XVS  H241  C24  C23   113.91  3.000
 XVS  O27   C24  C23   108.08  3.000
 XVS  O22   C24  C23   106.35  3.000
 XVS  H262  C26  H261  108.20  3.000
 XVS  H262  C26  O27   111.18  3.000
 XVS  H261  C26  O27   108.10  3.000
 XVS  H262  C26  C25   111.68  3.000
 XVS  H261  C26  C25   113.36  3.000
 XVS  O27   C26  C25   104.26  3.000
 XVS  H282  C28  H281  106.69  3.000
 XVS  H282  C28  C29   110.14  3.000
 XVS  H281  C28  C29   109.51  3.000
 XVS  H282  C28  C15   109.48  3.000
 XVS  H281  C28  C15   109.54  3.000
 XVS  C29   C28  C15   111.37  3.000
 XVS  O41   C01  C06   116.24  3.000
 XVS  C06   C01  C02   119.49  3.000
 XVS  O41   C01  C02   124.27  3.000
 XVS  H021  C02  C03   118.49  3.000
 XVS  H021  C02  C01   121.58  3.000
 XVS  C03   C02  C01   119.93  3.000
 XVS  H031  C03  C04   121.15  3.000
 XVS  H031  C03  C02   118.63  3.000
 XVS  C04   C03  C02   120.22  3.000
 XVS  S07   C04  C05   120.28  3.000
 XVS  S07   C04  C03   119.60  3.000
 XVS  C05   C04  C03   120.09  3.000
 XVS  H051  C05  C06   119.19  3.000
 XVS  H051  C05  C04   120.96  3.000
 XVS  C06   C05  C04   119.85  3.000
 XVS  H061  C06  C05   120.05  3.000
 XVS  H061  C06  C01   119.53  3.000
 XVS  C05   C06  C01   120.42  3.000
 XVS  H111  C11  H112  107.39  3.000
 XVS  H111  C11  N10   108.61  3.000
 XVS  H112  C11  N10   109.42  3.000
 XVS  H111  C11  C37   108.70  3.000
 XVS  H112  C11  C37   109.47  3.000
 XVS  N10   C11  C37   113.09  3.000
 XVS  H121  C12  H122  105.51  3.000
 XVS  H121  C12  N10   107.86  3.000
 XVS  H122  C12  N10   111.48  3.000
 XVS  H121  C12  C13   107.80  3.000
 XVS  H122  C12  C13   109.87  3.000
 XVS  N10   C12  C13   113.89  3.000
 XVS  H231  C23  C25   111.53  3.000
 XVS  H231  C23  C24   111.13  3.000
 XVS  C25   C23  C24   102.80  3.000
 XVS  H231  C23  C20   108.58  3.000
 XVS  C25   C23  C20   118.17  3.000
 XVS  C24   C23  C20   104.20  3.000
 XVS  H251  C25  H252  106.56  3.000
 XVS  H251  C25  C23   115.24  3.000
 XVS  H252  C25  C23   109.25  3.000
 XVS  H251  C25  C26   112.89  3.000
 XVS  H252  C25  C26   109.90  3.000
 XVS  C23   C25  C26   102.96  3.000
 XVS  C34   C29  C30   117.53  3.000
 XVS  C30   C29  C28   121.32  3.000
 XVS  C34   C29  C28   121.13  3.000
 XVS  H301  C30  C31   118.33  3.000
 XVS  H301  C30  C29   119.88  3.000
 XVS  C31   C30  C29   121.79  3.000
 XVS  H311  C31  C32   121.64  3.000
 XVS  H311  C31  C30   118.74  3.000
 XVS  C32   C31  C30   119.62  3.000
 XVS  O35   C32  C33   116.49  3.000
 XVS  O35   C32  C31   124.00  3.000
 XVS  C33   C32  C31   119.51  3.000
 XVS  H331  C33  C34   120.43  3.000
 XVS  H331  C33  C32   119.64  3.000
 XVS  C34   C33  C32   119.91  3.000
 XVS  H341  C34  C33   118.86  3.000
 XVS  H341  C34  C29   119.54  3.000
 XVS  C33   C34  C29   121.60  3.000
 XVS  H371  C37  C39   108.31  3.000
 XVS  H371  C37  C38   105.82  3.000
 XVS  C39   C37  C38   113.54  3.000
 XVS  H371  C37  C11   108.13  3.000
 XVS  C39   C37  C11   111.51  3.000
 XVS  C38   C37  C11   109.24  3.000
 XVS  H382  C38  H381  105.36  3.000
 XVS  H382  C38  C37   108.39  3.000
 XVS  H381  C38  C37   108.77  3.000
 XVS  H382  C38  C36   109.27  3.000
 XVS  H381  C38  C36   108.90  3.000
 XVS  C37   C38  C36   115.66  3.000
 XVS  H391  C39  H392  105.53  3.000
 XVS  H391  C39  C40   109.97  3.000
 XVS  H392  C39  C40   108.66  3.000
 XVS  H391  C39  C37   109.60  3.000
 XVS  H392  C39  C37   109.07  3.000
 XVS  C40   C39  C37   113.68  3.000
 XVS  H402  C40  H401  107.61  3.000
 XVS  H402  C40  H403  107.51  3.000
 XVS  H401  C40  H403  107.39  3.000
 XVS  H402  C40  C39   110.89  3.000
 XVS  H401  C40  C39   112.29  3.000
 XVS  H403  C40  C39   110.95  3.000
 XVS  H422  C42  H421  106.96  3.000
 XVS  H422  C42  P43   107.92  3.000
 XVS  H421  C42  P43   109.07  3.000
 XVS  H422  C42  O35   112.20  3.000
 XVS  H421  C42  O35   112.54  3.000
 XVS  P43   C42  O35   108.03  3.000
 XVS  H462  C46  H461  107.81  3.000
 XVS  H462  C46  O44   109.33  3.000
 XVS  H461  C46  O44   110.39  3.000
 XVS  H462  C46  C48   110.91  3.000
 XVS  H461  C46  C48   110.08  3.000
 XVS  O44   C46  C48   108.31  3.000
 XVS  H472  C47  H471  107.04  3.000
 XVS  H472  C47  O45   110.96  3.000
 XVS  H471  C47  O45   105.84  3.000
 XVS  H472  C47  C49   110.60  3.000
 XVS  H471  C47  C49   111.00  3.000
 XVS  O45   C47  C49   111.22  3.000
 XVS  H483  C48  H481  108.78  3.000
 XVS  H483  C48  H482  108.01  3.000
 XVS  H481  C48  H482  107.94  3.000
 XVS  H483  C48  C46   111.34  3.000
 XVS  H481  C48  C46   111.39  3.000
 XVS  H482  C48  C46   109.25  3.000
 XVS  H493  C49  H492  108.68  3.000
 XVS  H493  C49  H491  108.00  3.000
 XVS  H492  C49  H491  107.88  3.000
 XVS  H493  C49  C47   111.51  3.000
 XVS  H492  C49  C47   111.32  3.000
 XVS  H491  C49  C47   109.32  3.000
 XVS  H513  C51  H512  109.08  3.000
 XVS  H513  C51  H511  108.91  3.000
 XVS  H512  C51  H511  108.92  3.000
 XVS  H513  C51  O41   111.80  3.000
 XVS  H512  C51  O41   111.68  3.000
 XVS  H511  C51  O41   106.35  3.000
 XVS  S07   N10  C12   116.50  3.000
 XVS  S07   N10  C11   116.64  3.000
 XVS  C12   N10  C11   115.15  3.000
 XVS  H161  N16  C17   117.42  3.000
 XVS  H161  N16  C15   117.67  3.000
 XVS  C17   N16  C15   123.50  3.000
 XVS  H141  O14  C13   108.75  3.000
 XVS  C20   O19  C17   118.19  3.000
 XVS  C24   O22  C21   107.63  3.000
 XVS  C26   O27  C24   108.74  3.000
 XVS  C42   O35  C32   118.08  3.000
 XVS  P43   O44  C46   119.95  3.000
 XVS  P43   O45  C47   120.27  3.000
 XVS  O50   P43  O45   117.29  3.000
 XVS  O50   P43  O44   117.69  3.000
 XVS  O45   P43  O44    97.25  3.000
 XVS  O44   P43  C42   106.08  3.000
 XVS  O50   P43  C42   110.93  3.000
 XVS  O45   P43  C42   106.08  3.000
 XVS  O09   S07  O08   118.83  3.000
 XVS  O08   S07  N10   107.36  3.000
 XVS  O09   S07  N10   107.13  3.000
 XVS  O08   S07  C04   108.39  3.000
 XVS  O09   S07  C04   107.61  3.000
 XVS  N10   S07  C04   106.96  3.000
 XVS  C51   O41  C01   118.91  3.000
 XVS  H361  C36  H362  107.58  3.000
 XVS  H361  C36  H363  107.06  3.000
 XVS  H362  C36  H363  107.20  3.000
 XVS  H361  C36  C38   112.56  3.000
 XVS  H362  C36  C38   111.89  3.000
 XVS  H363  C36  C38   110.28  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
 XVS  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 XVS  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 XVS  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 XVS  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 XVS  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 XVS  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 XVS  CONST_07  C32   C33  C34  C29     0.00   0.0  0
 XVS  CONST_08  C32   C31  C30  C29     0.00   0.0  0
 XVS  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 XVS  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 XVS  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 XVS  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 XVS  CONST_13  C33   C34  C29  C28   180.00   0.0  0
 XVS  CONST_14  C31   C30  C29  C28   180.00   0.0  0
 XVS  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 XVS  CONST_16  O41   C01  C02  C03   180.00   0.0  0
 XVS  CONST_17  O41   C01  C06  C05   180.00   0.0  0
 XVS  CONST_18  S07   C04  C05  C06   180.00   0.0  0
 XVS  CONST_19  O35   C32  C31  C30   180.00   0.0  0
 XVS  CONST_20  O35   C32  C33  C34   180.00   0.0  0
 XVS  CONST_21  H051  C05  C06  C01   180.00   0.0  0
 XVS  CONST_22  H031  C03  C02  C01   180.00   0.0  0
 XVS  CONST_23  H061  C06  C01  C02   180.00   0.0  0
 XVS  CONST_24  H051  C05  C04  C03   180.00   0.0  0
 XVS  CONST_25  H061  C06  C05  C04   180.00   0.0  0
 XVS  CONST_26  H021  C02  C03  C04   180.00   0.0  0
 XVS  CONST_27  H031  C03  C04  C05   180.00   0.0  0
 XVS  CONST_28  H021  C02  C01  C06   180.00   0.0  0
 XVS  CONST_29  H331  C33  C34  C29   180.00   0.0  0
 XVS  CONST_30  H311  C31  C30  C29   180.00   0.0  0
 XVS  CONST_31  H341  C34  C29  C30   180.00   0.0  0
 XVS  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 XVS  CONST_33  H341  C34  C33  C32   180.00   0.0  0
 XVS  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 XVS  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 XVS  CONST_36  H301  C30  C29  C34   180.00   0.0  0
 XVS  Var_01    C24   O22  C21  C20    39.64  30.0  1
 XVS  Var_02    C25   C26  O27  C24    35.85  30.0  1
 XVS  Var_03    O27   C26  C25  C23   -34.82  30.0  1
 XVS  Var_04    H212  C21  O22  C24   162.16  30.0  1
 XVS  Var_05    H211  C21  O22  C24   -78.41  30.0  1
 XVS  Var_06    H261  C26  O27  C24   156.74  30.0  1
 XVS  Var_07    H262  C26  O27  C24   -84.64  30.0  1
 XVS  Var_08    H261  C26  C25  C23  -152.14  30.0  1
 XVS  Var_09    H262  C26  C25  C23    85.33  30.0  1
 XVS  Var_10    H252  C25  C26  O27    81.48  30.0  1
 XVS  Var_11    H251  C25  C26  O27  -159.72  30.0  1
 XVS  Var_12    C34   C29  C28  C15   117.33  30.0  2
 XVS  Var_13    C30   C29  C28  C15   -60.91  30.0  2
 XVS  Var_14    C51   O41  C01  C02    -1.07  30.0  3
 XVS  Var_15    N10   S07  C04  C03    81.68  30.0  2
 XVS  Var_16    O09   S07  C04  C03  -163.49  30.0  2
 XVS  Var_17    O08   S07  C04  C03   -33.80  30.0  2
 XVS  Var_18    N10   S07  C04  C05   -96.54  30.0  2
 XVS  Var_19    O09   S07  C04  C05    18.28  30.0  2
 XVS  Var_20    O08   S07  C04  C05   147.98  30.0  2
 XVS  Var_21    C51   O41  C01  C06   179.17  30.0  3
 XVS  Var_22    C42   O35  C32  C31    13.06  30.0  2
 XVS  Var_23    C42   O35  C32  C33  -166.53  30.0  2
 XVS  Var_24    H281  C28  C29  C30   177.78  30.0  2
 XVS  Var_25    H282  C28  C29  C30    60.75  30.0  2
 XVS  Var_26    H281  C28  C29  C34    -3.99  30.0  2
 XVS  Var_27    H282  C28  C29  C34  -121.02  30.0  2
 XVS  Var_28    N16   C17  O19  C20  -179.01  30.0  1
 XVS  Var_29    O18   C17  O19  C20     0.56  30.0  1
 XVS  Var_30    C11   N10  S07  C04   -78.17  30.0  1
 XVS  Var_31    C12   N10  S07  C04    63.22  30.0  1
 XVS  Var_32    P43   C42  O35  C32   168.75  30.0  3
 XVS  Var_33    H511  C51  O41  C01  -179.27  30.0  3
 XVS  Var_34    H512  C51  O41  C01   -60.57  30.0  3
 XVS  Var_35    H513  C51  O41  C01    61.97  30.0  3
 XVS  Var_36    H421  C42  O35  C32   -70.79  30.0  3
 XVS  Var_37    H422  C42  O35  C32    49.91  30.0  3
 XVS  Var_38    C11   N10  C12  C13   -99.94  30.0  3
 XVS  Var_39    S07   N10  C12  C13   118.10  30.0  3
 XVS  Var_40    O19   C17  N16  C15  -171.16  30.0  2
 XVS  Var_41    O18   C17  N16  C15     9.28  30.0  2
 XVS  Var_42    C36   C38  C37  C11   -69.33  30.0  3
 XVS  Var_43    C40   C39  C37  C11  -173.95  30.0  3
 XVS  Var_44    O09   S07  N10  C11   166.69  30.0  3
 XVS  Var_45    O08   S07  N10  C11    38.00  30.0  3
 XVS  Var_46    C37   C11  N10  C12    73.33  30.0  3
 XVS  Var_47    O09   S07  N10  C12   -51.92  30.0  3
 XVS  Var_48    O08   S07  N10  C12   179.39  30.0  3
 XVS  Var_49    C39   C37  C38  C36    55.81  30.0  3
 XVS  Var_50    S07   N10  C11  C37  -144.76  30.0  3
 XVS  Var_51    N10   C11  C37  C38  -174.86  30.0  1
 XVS  Var_52    C40   C39  C37  C38    62.13  30.0  3
 XVS  Var_53    N10   C11  C37  C39    58.83  30.0  1
 XVS  Var_54    C47   O45  P43  C42   -82.29  30.0  1
 XVS  Var_55    C46   O44  P43  C42    71.10  30.0  3
 XVS  Var_56    O45   P43  O44  C46  -179.80  30.0  1
 XVS  Var_57    O50   P43  O44  C46   -53.74  30.0  1
 XVS  Var_58    O50   P43  O45  C47    42.26  30.0  3
 XVS  Var_59    O44   P43  O45  C47   168.61  30.0  3
 XVS  Var_60    P43   O44  C46  C48  -168.24  30.0  2
 XVS  Var_61    P43   O45  C47  C49   -96.11  30.0  3
 XVS  Var_62    O45   P43  C42  O35   -53.14  30.0  3
 XVS  Var_63    O50   P43  C42  O35   178.46  30.0  3
 XVS  Var_64    O44   P43  C42  O35    49.55  30.0  3
 XVS  Var_65    H381  C38  C37  C11   167.80  30.0  3
 XVS  Var_66    H382  C38  C37  C11    53.73  30.0  3
 XVS  Var_67    H392  C39  C37  C11   -52.54  30.0  3
 XVS  Var_68    H391  C39  C37  C11    62.54  30.0  3
 XVS  Var_69    H122  C12  N10  C11   135.05  30.0  3
 XVS  Var_70    H121  C12  N10  C11    19.67  30.0  3
 XVS  Var_71    H112  C11  N10  C12   -48.98  30.0  3
 XVS  Var_72    H111  C11  N10  C12  -165.92  30.0  3
 XVS  Var_73    H371  C37  C38  C36   174.47  30.0  3
 XVS  Var_74    H363  C36  C38  C37   177.19  30.0  3
 XVS  Var_75    H362  C36  C38  C37   -63.58  30.0  3
 XVS  Var_76    H361  C36  C38  C37    57.71  30.0  3
 XVS  Var_77    H403  C40  C39  C37   175.75  30.0  3
 XVS  Var_78    H401  C40  C39  C37   -64.07  30.0  3
 XVS  Var_79    H402  C40  C39  C37    56.35  30.0  3
 XVS  Var_80    H112  C11  C37  C38   -52.58  30.0  1
 XVS  Var_81    H111  C11  C37  C38    64.44  30.0  1
 XVS  Var_82    H392  C39  C37  C38  -176.45  30.0  3
 XVS  Var_83    H391  C39  C37  C38   -61.37  30.0  3
 XVS  Var_84    H381  C38  C37  C39   -67.06  30.0  3
 XVS  Var_85    H382  C38  C37  C39   178.87  30.0  3
 XVS  Var_86    H112  C11  C37  C39  -178.89  30.0  1
 XVS  Var_87    H111  C11  C37  C39   -61.87  30.0  1
 XVS  Var_88    H371  C37  C39  C40   -55.09  30.0  2
 XVS  Var_89    H371  C37  C11  N10   -60.14  30.0  3
 XVS  Var_90    H161  N16  C17  O18   175.41  30.0  2
 XVS  Var_91    H161  N16  C17  O19    -5.04  30.0  2
 XVS  Var_92    H421  C42  P43  O44   -73.07  30.0  2
 XVS  Var_93    H422  C42  P43  O44   171.07  30.0  2
 XVS  Var_94    H482  C48  C46  O44  -179.41  30.0  3
 XVS  Var_95    H481  C48  C46  O44   -60.25  30.0  3
 XVS  Var_96    H483  C48  C46  O44    61.38  30.0  3
 XVS  Var_97    H491  C49  C47  O45  -175.84  30.0  3
 XVS  Var_98    H492  C49  C47  O45   -56.76  30.0  3
 XVS  Var_99    H493  C49  C47  O45    64.81  30.0  3
 XVS  Var_100   H421  C42  P43  O45  -175.76  30.0  2
 XVS  Var_101   H422  C42  P43  O45    68.38  30.0  2
 XVS  Var_102   H421  C42  P43  O50    55.84  30.0  2
 XVS  Var_103   H422  C42  P43  O50   -60.01  30.0  2
 XVS  Var_104   H471  C47  O45  P43   143.24  30.0  1
 XVS  Var_105   H472  C47  O45  P43    27.46  30.0  1
 XVS  Var_106   H461  C46  O44  P43   -47.65  30.0  3
 XVS  Var_107   H462  C46  O44  P43    70.79  30.0  3
 XVS  Var_108   H112  C11  N10  S07    92.93  30.0  3
 XVS  Var_109   H111  C11  N10  S07   -24.01  30.0  3
 XVS  Var_110   H122  C12  N10  S07    -6.91  30.0  3
 XVS  Var_111   H121  C12  N10  S07  -122.29  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
 XVS  chir_01  C13  O14  C12  C15  positiv
 XVS  chir_02  C15  N16  C28  C13  negativ
 XVS  chir_03  C20  O19  C21  C23  negativ
 XVS  chir_04  C24  O22  O27  C23  negativ
 XVS  chir_05  C23  C20  C24  C25  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
 XVS  plan-1  C01   0.020
 XVS  plan-1  C02   0.020
 XVS  plan-1  C03   0.020
 XVS  plan-1  C04   0.020
 XVS  plan-1  C05   0.020
 XVS  plan-1  C06   0.020
 XVS  plan-1  S07   0.020
 XVS  plan-1  H021  0.020
 XVS  plan-1  H031  0.020
 XVS  plan-1  H051  0.020
 XVS  plan-1  H061  0.020
 XVS  plan-1  O41   0.020
 XVS  plan-2  C28   0.020
 XVS  plan-2  C29   0.020
 XVS  plan-2  C30   0.020
 XVS  plan-2  C31   0.020
 XVS  plan-2  C32   0.020
 XVS  plan-2  C33   0.020
 XVS  plan-2  C34   0.020
 XVS  plan-2  O35   0.020
 XVS  plan-2  H301  0.020
 XVS  plan-2  H311  0.020
 XVS  plan-2  H331  0.020
 XVS  plan-2  H341  0.020
 XVS  plan-3  C17   0.020
 XVS  plan-3  N16   0.020
 XVS  plan-3  O18   0.020
 XVS  plan-3  O19   0.020

