# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  8 23:20:48 2022
#   Inital geometry file: a 231 line input string
#   Ligand name: diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]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(CO)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
 XVP  XVP  "diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate"  ligand  101  50  .  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_XVP
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
 XVP  C13   C  CH1   0   0.056  20.3324  -1.0132  15.3947
 XVP  C15   C  CH1   0  -0.104  20.0163  -0.6187  16.8440
 XVP  C17   C  C     0   0.756  21.9235  -0.2322  18.3545
 XVP  C20   C  CH1   0   0.015  23.6095   0.5568  19.8354
 XVP  C21   C  CH2   0  -0.201  24.8575   1.4002  19.6462
 XVP  C24   C  CH1   0   0.326  23.6978   2.5492  21.2361
 XVP  C26   C  CH2   0  -0.192  21.5310   2.9735  20.6630
 XVP  C28   C  CH2   0  -0.525  18.6991   0.1449  17.0163
 XVP  C01   C  CR6   0   0.071  15.6945  -5.1819  12.4657
 XVP  C02   C  CR16  0  -0.285  15.5219  -3.9301  13.0482
 XVP  C03   C  CR16  0  -0.225  16.2150  -3.5723  14.1933
 XVP  C04   C  CR6   0  -0.193  17.1002  -4.4799  14.7604
 XVP  C05   C  CR16  0  -0.223  17.2732  -5.7427  14.2049
 XVP  C06   C  CR16  0  -0.277  16.5706  -6.0861  13.0618
 XVP  C11   C  CH2   0  -0.300  20.3177  -4.3602  14.7398
 XVP  C12   C  CH2   0  -0.359  19.3957  -2.0651  14.7986
 XVP  C23   C  CH1   0  -0.423  23.0130   1.1634  21.1169
 XVP  C25   C  CH2   0  -0.483  21.5267   1.5211  21.1147
 XVP  C29   C  CR6   0   0.127  18.4213   0.4640  18.4601
 XVP  C30   C  CR16  0  -0.280  18.2577  -0.5503  19.4060
 XVP  C31   C  CR16  0  -0.324  18.0603  -0.2646  20.7442
 XVP  C32   C  CR6   0   0.365  18.0106   1.0596  21.1758
 XVP  C33   C  CR16  0  -0.353  18.1189   2.0844  20.2457
 XVP  C34   C  CR16  0  -0.314  18.3384   1.7751  18.9066
 XVP  C37   C  CH1   0  -0.258  21.8176  -4.0901  14.8217
 XVP  C38   C  CH2   0  -0.419  22.5670  -5.0635  13.9028
 XVP  C39   C  CH3   0  -0.668  22.3199  -4.1399  16.2593
 XVP  C45   C  CH2   0  -0.204  20.3459   4.4004  24.6355
 XVP  C46   C  CH2   0  -0.178  20.8217   0.8386  25.5886
 XVP  C47   C  CH3   0  -0.672  19.8439   5.7014  24.0566
 XVP  C48   C  CH3   0  -0.686  22.2790   0.9394  25.2096
 XVP  N10   N  N     0  -0.559  19.4972  -3.3716  15.4554
 XVP  N16   N  NH1   0  -0.666  21.1013   0.1841  17.3761
 XVP  O14   O  OH1   0  -0.666  20.2620   0.0863  14.5155
 XVP  O18   O  O     0  -0.507  21.9234  -1.3373  18.8572
 XVP  O19   O  O2    0  -0.494  22.7700   0.7514  18.7012
 XVP  O22   O  O2    0  -0.496  24.5076   2.6915  20.0920
 XVP  O27   O  O2    0  -0.491  22.7073   3.5173  21.2510
 XVP  O35   O  O2    0  -0.480  17.8596   1.2521  22.5110
 XVP  O43   O  O2    0  -0.585  19.2619   3.6815  25.2538
 XVP  O44   O  O2    0  -0.594  20.0218   1.3434  24.5026
 XVP  O49   O  O     0  -0.684  17.7299   1.7207  25.7103
 XVP  O50   O  OH1   0  -0.659  15.7005  -6.3905  10.4197
 XVP  P42   P  P     0   1.382  18.7323   2.2532  24.7620
 XVP  S07   S  S     0   1.354  18.1062  -3.9796  16.1305
 XVP  H131  H  HCH1  0   0.237  21.3473  -1.4287  15.4076
 XVP  H151  H  HCH1  0   0.263  19.9824  -1.5386  17.4290
 XVP  H201  H  HCH1  0   0.267  23.8480  -0.4996  19.9493
 XVP  H211  H  HCH2  0   0.253  25.1950   1.4528  18.6104
 XVP  H212  H  HCH2  0   0.222  25.6712   0.9747  20.2475
 XVP  H241  H  HCH1  0   0.222  24.3033   2.6698  22.1420
 XVP  H262  H  HCH2  0   0.235  20.6793   3.5494  21.0255
 XVP  H261  H  HCH2  0   0.219  21.5535   3.0596  19.5713
 XVP  H282  H  HCH2  0   0.248  18.7371   1.0704  16.4368
 XVP  H281  H  HCH2  0   0.265  17.8833  -0.4478  16.6019
 XVP  H021  H  HCR6  0   0.266  14.8426  -3.2157  12.5993
 XVP  H031  H  HCR6  0   0.284  16.0609  -2.5936  14.6269
 XVP  H051  H  HCR6  0   0.285  17.9465  -6.4612  14.6525
 XVP  H061  H  HCR6  0   0.265  16.7131  -7.0698  12.6359
 XVP  H112  H  HCH2  0   0.247  20.0053  -4.3993  13.6887
 XVP  H111  H  HCH2  0   0.265  20.1307  -5.3434  15.1692
 XVP  H1    H  HCH2  0   0.272  19.6589  -2.1920  13.7449
 XVP  H2    H  HCH2  0   0.276  18.3704  -1.6920  14.8092
 XVP  H231  H  HCH1  0   0.290  23.2701   0.5222  21.9604
 XVP  H251  H  HCH2  0   0.263  21.1397   1.4512  22.1319
 XVP  H252  H  HCH2  0   0.258  20.8983   0.8847  20.4950
 XVP  H301  H  HCR6  0   0.249  18.2911  -1.5873  19.0945
 XVP  H311  H  HCR6  0   0.261  17.9600  -1.0664  21.4653
 XVP  H331  H  HCR6  0   0.280  18.0502   3.1248  20.5360
 XVP  H341  H  HCR6  0   0.251  18.4449   2.5880  18.1978
 XVP  H361  H  HCH3  0   0.233  23.0358  -7.1444  13.5649
 XVP  H363  H  HCH3  0   0.224  22.7900  -6.7574  15.2596
 XVP  H362  H  HCH3  0   0.223  21.4101  -6.8986  14.1740
 XVP  H371  H  HCH1  0   0.240  22.0184  -3.0923  14.4183
 XVP  H382  H  HCH2  0   0.229  23.6244  -4.7855  13.9140
 XVP  H381  H  HCH2  0   0.225  22.2264  -4.9060  12.8750
 XVP  H393  H  HCH3  0   0.237  21.8799  -3.3518  16.8699
 XVP  H391  H  HCH3  0   0.221  22.0786  -5.0922  16.7349
 XVP  H392  H  HCH3  0   0.228  23.4033  -4.0153  16.2959
 XVP  H402  H  HCH2  0   0.218  14.6126  -4.6397  10.7114
 XVP  H401  H  HCH2  0   0.229  13.9916  -6.0534  11.5504
 XVP  H411  H  HCH2  0   0.267  18.9812   3.0081  22.4902
 XVP  H412  H  HCH2  0   0.282  17.3157   3.1911  23.0437
 XVP  H452  H  HCH2  0   0.235  20.8324   3.7991  23.8632
 XVP  H451  H  HCH2  0   0.252  21.0863   4.5810  25.4155
 XVP  H462  H  HCH2  0   0.233  20.6295   1.3968  26.5081
 XVP  H461  H  HCH2  0   0.244  20.5326  -0.1981  25.7653
 XVP  H473  H  HCH3  0   0.238  20.6837   6.2594  23.6425
 XVP  H472  H  HCH3  0   0.235  19.1251   5.5344  23.2535
 XVP  H471  H  HCH3  0   0.239  19.3735   6.3212  24.8195
 XVP  H483  H  HCH3  0   0.240  22.8899   0.5117  26.0046
 XVP  H481  H  HCH3  0   0.243  22.4910   0.3892  24.2926
 XVP  H482  H  HCH3  0   0.237  22.5849   1.9767  25.0715
 XVP  H161  H  HNH1  0   0.398  21.1442   1.1570  17.1106
 XVP  H141  H  HOH1  0   0.455  21.0292   0.6500  14.6550
 XVP  H501  H  HOH1  0   0.460  15.1255  -6.8067   9.7715
 XVP  C40   C  CH2   0  -0.196  14.9174  -5.5551  11.2342
 XVP  C36   C  CH3   0  -0.679  22.4383  -6.5423  14.2499
 XVP  C41   C  CH2   0  -0.477  18.1777   2.5146  23.0465
 XVP  O08   O  OS    0  -0.639  17.4334  -2.8843  16.8111
 XVP  O09   O  OS    0  -0.643  18.4700  -5.1635  16.8902

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
 XVP  O50  C40   single    1.405  0.020  1.405
 XVP  C40  C01   single    1.503  0.020  1.503
 XVP  C38  C36   single    1.524  0.020  1.524
 XVP  C38  C37   single    1.534  0.020  1.534
 XVP  C01  C02   aromatic  1.392  0.020  1.392
 XVP  C01  C06   aromatic  1.393  0.020  1.393
 XVP  C02  C03   aromatic  1.385  0.020  1.385
 XVP  C06  C05   aromatic  1.385  0.020  1.385
 XVP  C11  C37   single    1.526  0.020  1.526
 XVP  C11  N10   single    1.471  0.020  1.471
 XVP  O14  C13   single    1.410  0.020  1.410
 XVP  C37  C39   single    1.524  0.020  1.524
 XVP  C12  N10   single    1.466  0.020  1.466
 XVP  C12  C13   single    1.530  0.020  1.530
 XVP  C03  C04   aromatic  1.389  0.020  1.389
 XVP  C05  C04   aromatic  1.390  0.020  1.390
 XVP  N10  S07   single    1.661  0.020  1.661
 XVP  C13  C15   single    1.535  0.020  1.535
 XVP  C04  S07   single    1.772  0.020  1.772
 XVP  S07  O08   double    1.454  0.020  1.454
 XVP  S07  O09   double    1.453  0.020  1.453
 XVP  C15  C28   single    1.532  0.020  1.532
 XVP  C15  N16   single    1.451  0.020  1.451
 XVP  C28  C29   single    1.505  0.020  1.505
 XVP  N16  C17   single    1.344  0.020  1.344
 XVP  C29  C34   aromatic  1.388  0.020  1.388
 XVP  C29  C30   aromatic  1.397  0.020  1.397
 XVP  C17  O19   single    1.343  0.020  1.343
 XVP  C17  O18   double    1.214  0.020  1.214
 XVP  O19  C20   single    1.424  0.020  1.424
 XVP  C34  C33   aromatic  1.392  0.020  1.392
 XVP  O22  C21   single    1.410  0.020  1.410
 XVP  O22  C24   single    1.409  0.020  1.409
 XVP  C30  C31   aromatic  1.383  0.020  1.383
 XVP  C21  C20   single    1.518  0.020  1.518
 XVP  C20  C23   single    1.538  0.020  1.538
 XVP  O27  C26   single    1.423  0.020  1.423
 XVP  O27  C24   single    1.385  0.020  1.385
 XVP  C26  C25   single    1.521  0.020  1.521
 XVP  C33  C32   aromatic  1.388  0.020  1.388
 XVP  C24  C23   single    1.550  0.020  1.550
 XVP  C31  C32   aromatic  1.394  0.020  1.394
 XVP  C25  C23   single    1.529  0.020  1.529
 XVP  C32  O35   single    1.357  0.020  1.357
 XVP  O35  C41   single    1.408  0.020  1.408
 XVP  C41  P42   single    1.822  0.020  1.822
 XVP  C47  C45   single    1.510  0.020  1.510
 XVP  P42  O49   double    1.479  0.020  1.479
 XVP  P42  O44   single    1.599  0.020  1.599
 XVP  P42  O43   single    1.601  0.020  1.601
 XVP  C45  O43   single    1.440  0.020  1.440
 XVP  O44  C46   single    1.440  0.020  1.440
 XVP  C48  C46   single    1.509  0.020  1.509
 XVP  C13  H131  single    0.970  0.020  1.090
 XVP  C15  H151  single    0.970  0.020  1.090
 XVP  C20  H201  single    0.970  0.020  1.090
 XVP  C21  H211  single    0.970  0.020  1.090
 XVP  C21  H212  single    0.970  0.020  1.090
 XVP  C24  H241  single    0.970  0.020  1.090
 XVP  C26  H262  single    0.970  0.020  1.090
 XVP  C26  H261  single    0.970  0.020  1.090
 XVP  C28  H282  single    0.970  0.020  1.090
 XVP  C28  H281  single    0.970  0.020  1.090
 XVP  C02  H021  single    0.930  0.020  1.080
 XVP  C03  H031  single    0.930  0.020  1.080
 XVP  C05  H051  single    0.930  0.020  1.080
 XVP  C06  H061  single    0.930  0.020  1.080
 XVP  C11  H112  single    0.970  0.020  1.090
 XVP  C11  H111  single    0.970  0.020  1.090
 XVP  C12  H1    single    0.970  0.020  1.090
 XVP  C12  H2    single    0.970  0.020  1.090
 XVP  C23  H231  single    0.970  0.020  1.090
 XVP  C25  H251  single    0.970  0.020  1.090
 XVP  C25  H252  single    0.970  0.020  1.090
 XVP  C30  H301  single    0.930  0.020  1.080
 XVP  C31  H311  single    0.930  0.020  1.080
 XVP  C33  H331  single    0.930  0.020  1.080
 XVP  C34  H341  single    0.930  0.020  1.080
 XVP  C36  H361  single    0.970  0.020  1.090
 XVP  C36  H363  single    0.970  0.020  1.090
 XVP  C36  H362  single    0.970  0.020  1.090
 XVP  C37  H371  single    0.970  0.020  1.090
 XVP  C38  H382  single    0.970  0.020  1.090
 XVP  C38  H381  single    0.970  0.020  1.090
 XVP  C39  H393  single    0.970  0.020  1.090
 XVP  C39  H391  single    0.970  0.020  1.090
 XVP  C39  H392  single    0.970  0.020  1.090
 XVP  C40  H402  single    0.970  0.020  1.090
 XVP  C40  H401  single    0.970  0.020  1.090
 XVP  C41  H411  single    0.970  0.020  1.090
 XVP  C41  H412  single    0.970  0.020  1.090
 XVP  C45  H452  single    0.970  0.020  1.090
 XVP  C45  H451  single    0.970  0.020  1.090
 XVP  C46  H462  single    0.970  0.020  1.090
 XVP  C46  H461  single    0.970  0.020  1.090
 XVP  C47  H473  single    0.970  0.020  1.090
 XVP  C47  H472  single    0.970  0.020  1.090
 XVP  C47  H471  single    0.970  0.020  1.090
 XVP  C48  H483  single    0.970  0.020  1.090
 XVP  C48  H481  single    0.970  0.020  1.090
 XVP  C48  H482  single    0.970  0.020  1.090
 XVP  N16  H161  single    0.860  0.020  1.020
 XVP  O14  H141  single    0.850  0.020  0.980
 XVP  O50  H501  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
 XVP  H131  C13  O14   110.43  3.000
 XVP  H131  C13  C12   108.11  3.000
 XVP  O14   C13  C12   105.23  3.000
 XVP  H131  C13  C15   106.08  3.000
 XVP  C12   C13  C15   114.75  3.000
 XVP  O14   C13  C15   112.22  3.000
 XVP  H151  C15  N16   107.05  3.000
 XVP  H151  C15  C28   109.47  3.000
 XVP  N16   C15  C28   109.02  3.000
 XVP  H151  C15  C13   107.22  3.000
 XVP  N16   C15  C13   109.54  3.000
 XVP  C28   C15  C13   114.29  3.000
 XVP  O19   C17  O18   124.04  3.000
 XVP  O18   C17  N16   125.68  3.000
 XVP  O19   C17  N16   110.28  3.000
 XVP  H201  C20  O19   110.18  3.000
 XVP  H201  C20  C23   112.35  3.000
 XVP  O19   C20  C23   112.39  3.000
 XVP  H201  C20  C21   111.84  3.000
 XVP  C23   C20  C21   101.74  3.000
 XVP  O19   C20  C21   108.02  3.000
 XVP  H212  C21  H211  108.04  3.000
 XVP  H212  C21  O22   111.46  3.000
 XVP  H211  C21  O22   109.44  3.000
 XVP  H212  C21  C20   109.01  3.000
 XVP  H211  C21  C20   113.54  3.000
 XVP  O22   C21  C20   105.39  3.000
 XVP  H241  C24  O27   108.01  3.000
 XVP  H241  C24  O22   110.03  3.000
 XVP  O27   C24  O22   110.43  3.000
 XVP  H241  C24  C23   113.94  3.000
 XVP  O27   C24  C23   108.04  3.000
 XVP  O22   C24  C23   106.36  3.000
 XVP  H261  C26  H262  107.81  3.000
 XVP  H261  C26  O27   111.39  3.000
 XVP  H262  C26  O27   107.85  3.000
 XVP  H261  C26  C25   111.79  3.000
 XVP  H262  C26  C25   113.80  3.000
 XVP  O27   C26  C25   104.16  3.000
 XVP  H281  C28  H282  106.56  3.000
 XVP  H281  C28  C29   109.99  3.000
 XVP  H282  C28  C29   109.61  3.000
 XVP  H281  C28  C15   109.25  3.000
 XVP  H282  C28  C15   109.43  3.000
 XVP  C29   C28  C15   111.86  3.000
 XVP  C40   C01  C06   120.97  3.000
 XVP  C06   C01  C02   118.87  3.000
 XVP  C40   C01  C02   120.14  3.000
 XVP  H021  C02  C03   119.08  3.000
 XVP  H021  C02  C01   119.84  3.000
 XVP  C03   C02  C01   121.08  3.000
 XVP  H031  C03  C04   121.23  3.000
 XVP  H031  C03  C02   119.59  3.000
 XVP  C04   C03  C02   119.18  3.000
 XVP  S07   C04  C05   119.66  3.000
 XVP  S07   C04  C03   119.55  3.000
 XVP  C05   C04  C03   120.64  3.000
 XVP  H051  C05  C06   119.51  3.000
 XVP  H051  C05  C04   121.03  3.000
 XVP  C06   C05  C04   119.46  3.000
 XVP  H061  C06  C05   118.93  3.000
 XVP  H061  C06  C01   120.32  3.000
 XVP  C05   C06  C01   120.75  3.000
 XVP  H111  C11  H112  107.26  3.000
 XVP  H111  C11  N10   108.62  3.000
 XVP  H112  C11  N10   109.34  3.000
 XVP  H111  C11  C37   107.90  3.000
 XVP  H112  C11  C37   109.73  3.000
 XVP  N10   C11  C37   113.78  3.000
 XVP  H2    C12  H1    105.98  3.000
 XVP  H2    C12  N10   111.44  3.000
 XVP  H1    C12  N10   108.16  3.000
 XVP  H2    C12  C13   109.67  3.000
 XVP  H1    C12  C13   107.93  3.000
 XVP  N10   C12  C13   113.32  3.000
 XVP  H231  C23  C25   111.59  3.000
 XVP  H231  C23  C24   111.23  3.000
 XVP  C25   C23  C24   102.73  3.000
 XVP  H231  C23  C20   108.73  3.000
 XVP  C25   C23  C20   117.91  3.000
 XVP  C24   C23  C20   104.20  3.000
 XVP  H252  C25  H251  106.79  3.000
 XVP  H252  C25  C23   115.18  3.000
 XVP  H251  C25  C23   109.19  3.000
 XVP  H252  C25  C26   113.02  3.000
 XVP  H251  C25  C26   109.83  3.000
 XVP  C23   C25  C26   102.78  3.000
 XVP  C34   C29  C30   117.48  3.000
 XVP  C30   C29  C28   121.16  3.000
 XVP  C34   C29  C28   121.35  3.000
 XVP  H301  C30  C31   118.72  3.000
 XVP  H301  C30  C29   119.80  3.000
 XVP  C31   C30  C29   121.48  3.000
 XVP  H311  C31  C32   119.61  3.000
 XVP  H311  C31  C30   120.31  3.000
 XVP  C32   C31  C30   120.08  3.000
 XVP  O35   C32  C33   124.27  3.000
 XVP  O35   C32  C31   116.31  3.000
 XVP  C33   C32  C31   119.42  3.000
 XVP  H331  C33  C34   118.80  3.000
 XVP  H331  C33  C32   121.67  3.000
 XVP  C34   C33  C32   119.53  3.000
 XVP  H341  C34  C33   118.56  3.000
 XVP  H341  C34  C29   119.50  3.000
 XVP  C33   C34  C29   121.94  3.000
 XVP  H371  C37  C39   108.48  3.000
 XVP  H371  C37  C38   105.54  3.000
 XVP  C39   C37  C38   112.54  3.000
 XVP  H371  C37  C11   108.77  3.000
 XVP  C39   C37  C11   111.65  3.000
 XVP  C38   C37  C11   109.61  3.000
 XVP  H381  C38  H382  105.91  3.000
 XVP  H381  C38  C37   108.62  3.000
 XVP  H382  C38  C37   107.76  3.000
 XVP  H381  C38  C36   109.10  3.000
 XVP  H382  C38  C36   109.02  3.000
 XVP  C37   C38  C36   115.96  3.000
 XVP  H392  C39  H391  107.73  3.000
 XVP  H392  C39  H393  107.43  3.000
 XVP  H391  C39  H393  107.31  3.000
 XVP  H392  C39  C37   110.81  3.000
 XVP  H391  C39  C37   111.51  3.000
 XVP  H393  C39  C37   111.84  3.000
 XVP  H451  C45  H452  107.12  3.000
 XVP  H451  C45  O43   106.66  3.000
 XVP  H452  C45  O43   111.33  3.000
 XVP  H451  C45  C47   110.93  3.000
 XVP  H452  C45  C47   110.56  3.000
 XVP  O43   C45  C47   110.15  3.000
 XVP  H461  C46  H462  107.61  3.000
 XVP  H461  C46  O44   107.95  3.000
 XVP  H462  C46  O44   110.97  3.000
 XVP  H461  C46  C48   111.11  3.000
 XVP  H462  C46  C48   110.30  3.000
 XVP  O44   C46  C48   108.88  3.000
 XVP  H471  C47  H472  108.55  3.000
 XVP  H471  C47  H473  107.90  3.000
 XVP  H472  C47  H473  107.84  3.000
 XVP  H471  C47  C45   111.42  3.000
 XVP  H472  C47  C45   111.68  3.000
 XVP  H473  C47  C45   109.31  3.000
 XVP  H482  C48  H481  108.61  3.000
 XVP  H482  C48  H483  107.96  3.000
 XVP  H481  C48  H483  107.84  3.000
 XVP  H482  C48  C46   111.49  3.000
 XVP  H481  C48  C46   111.43  3.000
 XVP  H483  C48  C46   109.38  3.000
 XVP  S07   N10  C12   116.76  3.000
 XVP  S07   N10  C11   114.76  3.000
 XVP  C12   N10  C11   114.82  3.000
 XVP  H161  N16  C17   117.65  3.000
 XVP  H161  N16  C15   117.94  3.000
 XVP  C17   N16  C15   123.58  3.000
 XVP  H141  O14  C13   109.07  3.000
 XVP  C20   O19  C17   118.48  3.000
 XVP  C24   O22  C21   107.87  3.000
 XVP  C26   O27  C24   108.64  3.000
 XVP  C41   O35  C32   118.44  3.000
 XVP  P42   O43  C45   124.23  3.000
 XVP  P42   O44  C46   121.66  3.000
 XVP  H501  O50  C40   108.36  3.000
 XVP  O49   P42  O44   116.46  3.000
 XVP  O44   P42  O43   106.90  3.000
 XVP  O49   P42  O43   110.40  3.000
 XVP  O43   P42  C41   105.19  3.000
 XVP  O44   P42  C41   100.04  3.000
 XVP  O49   P42  C41   116.68  3.000
 XVP  O09   S07  O08   119.00  3.000
 XVP  O09   S07  N10   107.52  3.000
 XVP  O08   S07  N10   107.57  3.000
 XVP  O09   S07  C04   108.44  3.000
 XVP  O08   S07  C04   108.17  3.000
 XVP  N10   S07  C04   105.34  3.000
 XVP  H401  C40  H402  106.36  3.000
 XVP  H401  C40  O50   111.53  3.000
 XVP  H402  C40  O50   112.00  3.000
 XVP  H401  C40  C01   108.22  3.000
 XVP  H402  C40  C01   109.07  3.000
 XVP  O50   C40  C01   109.53  3.000
 XVP  H362  C36  H363  107.69  3.000
 XVP  H362  C36  H361  107.00  3.000
 XVP  H363  C36  H361  107.22  3.000
 XVP  H362  C36  C38   112.37  3.000
 XVP  H363  C36  C38   112.02  3.000
 XVP  H361  C36  C38   110.27  3.000
 XVP  H412  C41  H411  107.32  3.000
 XVP  H412  C41  P42   109.30  3.000
 XVP  H411  C41  P42   108.64  3.000
 XVP  H412  C41  O35   112.02  3.000
 XVP  H411  C41  O35   112.13  3.000
 XVP  P42   C41  O35   107.36  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
 XVP  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 XVP  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 XVP  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 XVP  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 XVP  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 XVP  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 XVP  CONST_07  C32   C33  C34  C29     0.00   0.0  0
 XVP  CONST_08  C32   C31  C30  C29     0.00   0.0  0
 XVP  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 XVP  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 XVP  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 XVP  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 XVP  CONST_13  C33   C34  C29  C28   180.00   0.0  0
 XVP  CONST_14  C31   C30  C29  C28   180.00   0.0  0
 XVP  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 XVP  CONST_16  C40   C01  C02  C03   180.00   0.0  0
 XVP  CONST_17  C40   C01  C06  C05   180.00   0.0  0
 XVP  CONST_18  S07   C04  C05  C06   180.00   0.0  0
 XVP  CONST_19  O35   C32  C31  C30   180.00   0.0  0
 XVP  CONST_20  O35   C32  C33  C34   180.00   0.0  0
 XVP  CONST_21  H031  C03  C02  C01   180.00   0.0  0
 XVP  CONST_22  H051  C05  C06  C01   180.00   0.0  0
 XVP  CONST_23  H061  C06  C01  C02   180.00   0.0  0
 XVP  CONST_24  H051  C05  C04  C03   180.00   0.0  0
 XVP  CONST_25  H021  C02  C03  C04   180.00   0.0  0
 XVP  CONST_26  H061  C06  C05  C04   180.00   0.0  0
 XVP  CONST_27  H031  C03  C04  C05   180.00   0.0  0
 XVP  CONST_28  H021  C02  C01  C06   180.00   0.0  0
 XVP  CONST_29  H331  C33  C34  C29   180.00   0.0  0
 XVP  CONST_30  H311  C31  C30  C29   180.00   0.0  0
 XVP  CONST_31  H341  C34  C29  C30   180.00   0.0  0
 XVP  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 XVP  CONST_33  H341  C34  C33  C32   180.00   0.0  0
 XVP  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 XVP  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 XVP  CONST_36  H301  C30  C29  C34   180.00   0.0  0
 XVP  Var_01    C24   O22  C21  C20    39.19  30.0  1
 XVP  Var_02    C25   C26  O27  C24    36.31  30.0  1
 XVP  Var_03    O27   C26  C25  C23   -35.60  30.0  1
 XVP  Var_04    H211  C21  O22  C24   161.64  30.0  1
 XVP  Var_05    H212  C21  O22  C24   -78.92  30.0  1
 XVP  Var_06    H262  C26  O27  C24   157.54  30.0  1
 XVP  Var_07    H261  C26  O27  C24   -84.34  30.0  1
 XVP  Var_08    H262  C26  C25  C23  -152.78  30.0  1
 XVP  Var_09    H261  C26  C25  C23    84.79  30.0  1
 XVP  Var_10    H251  C25  C26  O27    80.51  30.0  1
 XVP  Var_11    H252  C25  C26  O27  -160.37  30.0  1
 XVP  Var_12    C34   C29  C28  C15   117.39  30.0  2
 XVP  Var_13    C30   C29  C28  C15   -61.59  30.0  2
 XVP  Var_14    O50   C40  C01  C02   146.39  30.0  2
 XVP  Var_15    N10   S07  C04  C03   -89.88  30.0  2
 XVP  Var_16    O08   S07  C04  C03    24.92  30.0  2
 XVP  Var_17    O09   S07  C04  C03   155.26  30.0  2
 XVP  Var_18    N10   S07  C04  C05    85.55  30.0  2
 XVP  Var_19    O08   S07  C04  C05  -159.65  30.0  2
 XVP  Var_20    O09   S07  C04  C05   -29.31  30.0  2
 XVP  Var_21    O50   C40  C01  C06   -35.19  30.0  2
 XVP  Var_22    C41   O35  C32  C31   162.27  30.0  2
 XVP  Var_23    C41   O35  C32  C33   -17.54  30.0  2
 XVP  Var_24    H402  C40  C01  C02    23.49  30.0  2
 XVP  Var_25    H401  C40  C01  C02   -91.83  30.0  2
 XVP  Var_26    H402  C40  C01  C06  -158.10  30.0  2
 XVP  Var_27    H401  C40  C01  C06    86.59  30.0  2
 XVP  Var_28    H282  C28  C29  C30   176.85  30.0  2
 XVP  Var_29    H281  C28  C29  C30    60.00  30.0  2
 XVP  Var_30    H282  C28  C29  C34    -4.17  30.0  2
 XVP  Var_31    H281  C28  C29  C34  -121.01  30.0  2
 XVP  Var_32    N16   C17  O19  C20   172.35  30.0  1
 XVP  Var_33    O18   C17  O19  C20    -8.20  30.0  1
 XVP  Var_34    C11   N10  S07  C04   -65.72  30.0  1
 XVP  Var_35    C12   N10  S07  C04    72.90  30.0  1
 XVP  Var_36    P42   C41  O35  C32  -150.43  30.0  3
 XVP  Var_37    H411  C41  O35  C32   -31.17  30.0  3
 XVP  Var_38    H412  C41  O35  C32    89.58  30.0  3
 XVP  Var_39    C11   N10  C12  C13   -99.96  30.0  3
 XVP  Var_40    S07   N10  C12  C13   121.45  30.0  3
 XVP  Var_41    O19   C17  N16  C15  -175.89  30.0  2
 XVP  Var_42    O18   C17  N16  C15     4.68  30.0  2
 XVP  Var_43    O08   S07  N10  C11   179.07  30.0  3
 XVP  Var_44    O09   S07  N10  C11    49.78  30.0  3
 XVP  Var_45    C37   C11  N10  C12    73.57  30.0  2
 XVP  Var_46    O08   S07  N10  C12   -42.31  30.0  3
 XVP  Var_47    O09   S07  N10  C12  -171.60  30.0  3
 XVP  Var_48    S07   N10  C11  C37  -147.00  30.0  3
 XVP  Var_49    C46   O44  P42  C41  -178.88  30.0  3
 XVP  Var_50    C45   O43  P42  C41   -60.40  30.0  3
 XVP  Var_51    O49   P42  O43  C45   172.92  30.0  2
 XVP  Var_52    O44   P42  O43  C45    45.34  30.0  2
 XVP  Var_53    O49   P42  O44  C46   -52.19  30.0  1
 XVP  Var_54    O43   P42  O44  C46    71.73  30.0  1
 XVP  Var_55    P42   O43  C45  C47   116.58  30.0  3
 XVP  Var_56    P42   O44  C46  C48  -139.40  30.0  2
 XVP  Var_57    O49   P42  C41  O35   -64.58  30.0  3
 XVP  Var_58    O44   P42  C41  O35    61.96  30.0  3
 XVP  Var_59    O43   P42  C41  O35   172.70  30.0  3
 XVP  Var_60    H1    C12  N10  C11    19.67  30.0  1
 XVP  Var_61    H2    C12  N10  C11   135.78  30.0  1
 XVP  Var_62    H112  C11  N10  C12   -49.49  30.0  2
 XVP  Var_63    H111  C11  N10  C12  -166.24  30.0  2
 XVP  Var_64    H361  C36  C38  C37  -177.78  30.0  3
 XVP  Var_65    H363  C36  C38  C37   -58.45  30.0  3
 XVP  Var_66    H362  C36  C38  C37    62.94  30.0  3
 XVP  Var_67    H161  N16  C17  O18   174.01  30.0  2
 XVP  Var_68    H161  N16  C17  O19    -6.55  30.0  2
 XVP  Var_69    H411  C41  P42  O43    51.22  30.0  2
 XVP  Var_70    H412  C41  P42  O43   -65.59  30.0  2
 XVP  Var_71    H473  C47  C45  O43   176.83  30.0  3
 XVP  Var_72    H472  C47  C45  O43   -63.91  30.0  3
 XVP  Var_73    H471  C47  C45  O43    57.67  30.0  3
 XVP  Var_74    H411  C41  P42  O44   -59.51  30.0  2
 XVP  Var_75    H412  C41  P42  O44  -176.32  30.0  2
 XVP  Var_76    H483  C48  C46  O44  -177.08  30.0  3
 XVP  Var_77    H481  C48  C46  O44   -57.94  30.0  3
 XVP  Var_78    H482  C48  C46  O44    63.59  30.0  3
 XVP  Var_79    H411  C41  P42  O49   173.95  30.0  2
 XVP  Var_80    H412  C41  P42  O49    57.14  30.0  2
 XVP  Var_81    H462  C46  O44  P42   -17.81  30.0  3
 XVP  Var_82    H461  C46  O44  P42    99.89  30.0  3
 XVP  Var_83    H452  C45  O43  P42    -6.43  30.0  1
 XVP  Var_84    H451  C45  O43  P42  -122.96  30.0  1
 XVP  Var_85    H112  C11  N10  S07    89.94  30.0  2
 XVP  Var_86    H111  C11  N10  S07   -26.81  30.0  2
 XVP  Var_87    H1    C12  N10  S07  -118.92  30.0  1
 XVP  Var_88    H2    C12  N10  S07    -2.81  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
 XVP  chir_01  C13  O14  C12  C15  positiv
 XVP  chir_02  C15  N16  C28  C13  negativ
 XVP  chir_03  C20  O19  C21  C23  negativ
 XVP  chir_04  C24  O22  O27  C23  negativ
 XVP  chir_05  C23  C20  C24  C25  negativ
 XVP  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
 XVP  plan-1  C01   0.020
 XVP  plan-1  C02   0.020
 XVP  plan-1  C03   0.020
 XVP  plan-1  C04   0.020
 XVP  plan-1  C05   0.020
 XVP  plan-1  C06   0.020
 XVP  plan-1  S07   0.020
 XVP  plan-1  H021  0.020
 XVP  plan-1  H031  0.020
 XVP  plan-1  H051  0.020
 XVP  plan-1  H061  0.020
 XVP  plan-1  C40   0.020
 XVP  plan-2  C28   0.020
 XVP  plan-2  C29   0.020
 XVP  plan-2  C30   0.020
 XVP  plan-2  C31   0.020
 XVP  plan-2  C32   0.020
 XVP  plan-2  C33   0.020
 XVP  plan-2  C34   0.020
 XVP  plan-2  O35   0.020
 XVP  plan-2  H301  0.020
 XVP  plan-2  H311  0.020
 XVP  plan-2  H331  0.020
 XVP  plan-2  H341  0.020
 XVP  plan-3  C17   0.020
 XVP  plan-3  N16   0.020
 XVP  plan-3  O18   0.020
 XVP  plan-3  O19   0.020

