# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug 11 07:50:43 2022
#   Inital geometry file: a 232 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-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)c4ccc5ncsc5c4)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
 XVV  XVV  "diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-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  102  52  .  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_XVV
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
 XVV  C13   C  CH1   0   0.049  19.8265  -0.3997  15.3139
 XVV  C15   C  CH1   0  -0.106  19.9211  -0.2600  16.8428
 XVV  C17   C  C     0   0.762  22.1093   0.1193  17.9105
 XVV  C20   C  CH1   0   0.010  24.1690   0.8390  18.8557
 XVV  C21   C  CH2   0  -0.199  25.2295   1.8228  18.3981
 XVV  C24   C  CH1   0   0.329  24.6285   2.6176  20.4506
 XVV  C26   C  CH2   0  -0.190  22.3679   2.8097  20.7647
 XVV  C28   C  CH2   0  -0.519  18.6560   0.3109  17.4955
 XVV  C01   C  CR56  0   0.354  15.9117  -6.3007  13.5699
 XVV  C02   C  CR56  0  -0.231  17.0993  -6.8483  14.0820
 XVV  C03   C  CR16  0  -0.261  17.9397  -6.1240  14.9164
 XVV  C04   C  CR6   0  -0.193  17.5620  -4.8296  15.2206
 XVV  C05   C  CR16  0  -0.241  16.3793  -4.2611  14.7271
 XVV  C06   C  CR16  0  -0.287  15.5536  -4.9929  13.9030
 XVV  C11   C  CH2   0  -0.291  20.2468  -3.5638  14.1647
 XVV  C12   C  CH2   0  -0.345  18.9365  -1.5523  14.8413
 XVV  C23   C  CH1   0  -0.419  24.0570   1.1817  20.3495
 XVV  C25   C  CH2   0  -0.468  22.6604   1.3276  20.9513
 XVV  C29   C  CR6   0   0.124  18.7736   0.3492  18.9940
 XVV  C30   C  CR16  0  -0.286  18.7251  -0.8232  19.7493
 XVV  C31   C  CR16  0  -0.329  18.8754  -0.8030  21.1232
 XVV  C32   C  CR6   0   0.375  19.0792   0.4044  21.7911
 XVV  C33   C  CR16  0  -0.351  19.1146   1.5842  21.0604
 XVV  C34   C  CR16  0  -0.309  18.9686   1.5412  19.6768
 XVV  C36   C  CH3   0  -0.677  22.6510  -5.2614  13.0630
 XVV  C37   C  CH1   0  -0.249  21.6758  -3.0494  13.9932
 XVV  C38   C  CH2   0  -0.432  22.3438  -3.7875  12.8244
 XVV  C39   C  CH2   0  -0.432  22.4607  -3.1380  15.2994
 XVV  C40   C  CH3   0  -0.668  23.8643  -2.5559  15.2147
 XVV  C42   C  CH2   0  -0.476  19.7002   1.3930  23.8952
 XVV  C46   C  CH2   0  -0.183  16.7955   1.2195  26.6509
 XVV  C47   C  CH2   0  -0.198  17.4209   4.0490  23.0628
 XVV  C48   C  CH3   0  -0.698  15.5327   2.0191  26.4215
 XVV  C49   C  CH3   0  -0.672  16.5622   5.0700  23.7716
 XVV  C52   C  CR15  0  -0.209  15.7798  -8.2782  12.6517
 XVV  N10   N  N     0  -0.571  19.4686  -2.8641  15.1959
 XVV  N16   N  NH1   0  -0.665  21.0614   0.5619  17.1938
 XVV  N41   N  N     0  -0.370  15.1885  -7.1427  12.7625
 XVV  O08   O  OS    0  -0.637  17.7986  -2.9880  17.0679
 XVV  O09   O  OS    0  -0.639  19.5896  -4.7361  16.8542
 XVV  O14   O  OH1   0  -0.664  19.2983   0.7504  14.6935
 XVV  O18   O  O     0  -0.511  22.2750  -1.0184  18.3015
 XVV  O19   O  O2    0  -0.492  22.9744   1.1209  18.1319
 XVV  O22   O  O2    0  -0.496  24.9944   2.9971  19.1440
 XVV  O27   O  O2    0  -0.490  23.6293   3.4451  20.9376
 XVV  O35   O  O2    0  -0.479  19.2381   0.3050  23.1342
 XVV  O44   O  O2    0  -0.585  17.5838   1.0461  25.4593
 XVV  O45   O  O2    0  -0.586  17.3098   2.7531  23.6789
 XVV  O50   O  O     0  -0.701  18.8809   3.3150  25.6937
 XVV  P43   P  P     0   1.377  18.3646   2.2630  24.7843
 XVV  S07   S  S     0   1.372  18.6328  -3.8374  16.2313
 XVV  S51   S  S2    0   0.245  17.2740  -8.4684  13.5089
 XVV  H131  H  HCH1  0   0.238  20.8473  -0.5892  14.9597
 XVV  H151  H  HCH1  0   0.263  20.1131  -1.2532  17.2507
 XVV  H201  H  HCH1  0   0.268  24.4745  -0.1936  18.6902
 XVV  H212  H  HCH2  0   0.252  25.1807   2.0528  17.3331
 XVV  H211  H  HCH2  0   0.222  26.2214   1.4037  18.6107
 XVV  H241  H  HCH1  0   0.219  25.4948   2.7043  21.1166
 XVV  H262  H  HCH2  0   0.237  21.6838   3.2144  21.5106
 XVV  H261  H  HCH2  0   0.215  21.9493   3.0187  19.7746
 XVV  H281  H  HCH2  0   0.247  18.4736   1.3182  17.1151
 XVV  H282  H  HCH2  0   0.258  17.7957  -0.2934  17.2028
 XVV  H031  H  HCR6  0   0.303  18.8477  -6.5592  15.3110
 XVV  H051  H  HCR6  0   0.289  16.1018  -3.2504  14.9945
 XVV  H061  H  HCR6  0   0.281  14.6362  -4.5677  13.5192
 XVV  H111  H  HCH2  0   0.255  19.7078  -3.4952  13.2135
 XVV  H112  H  HCH2  0   0.260  20.2952  -4.6230  14.4173
 XVV  H121  H  HCH2  0   0.277  17.9242  -1.4219  15.2245
 XVV  H122  H  HCH2  0   0.269  18.8618  -1.4982  13.7519
 XVV  H231  H  HCH1  0   0.288  24.6670   0.4748  20.9122
 XVV  H252  H  HCH2  0   0.257  22.6981   1.0877  22.0156
 XVV  H251  H  HCH2  0   0.257  21.9021   0.6837  20.5107
 XVV  H301  H  HCR6  0   0.251  18.5715  -1.7735  19.2526
 XVV  H311  H  HCR6  0   0.260  18.8415  -1.7258  21.6891
 XVV  H331  H  HCR6  0   0.271  19.2669   2.5457  21.5295
 XVV  H341  H  HCR6  0   0.250  19.0075   2.4730  19.1246
 XVV  H361  H  HCH3  0   0.233  23.0915  -5.7056  12.1700
 XVV  H362  H  HCH3  0   0.224  23.3625  -5.4024  13.8777
 XVV  H363  H  HCH3  0   0.222  21.7584  -5.8411  13.3019
 XVV  H371  H  HCH1  0   0.234  21.6268  -1.9963  13.6933
 XVV  H382  H  HCH2  0   0.234  23.2716  -3.2700  12.5700
 XVV  H381  H  HCH2  0   0.227  21.7049  -3.6899  11.9414
 XVV  H391  H  HCH2  0   0.239  21.9091  -2.6089  16.0783
 XVV  H392  H  HCH2  0   0.216  22.5091  -4.1800  15.6304
 XVV  H403  H  HCH3  0   0.227  24.3398  -2.5480  16.1960
 XVV  H402  H  HCH3  0   0.221  24.5086  -3.1248  14.5432
 XVV  H401  H  HCH3  0   0.215  23.8388  -1.5252  14.8545
 XVV  H421  H  HCH2  0   0.299  20.3776   0.9961  24.6557
 XVV  H422  H  HCH2  0   0.276  20.2784   2.1189  23.3155
 XVV  H462  H  HCH2  0   0.247  16.5526   0.2083  26.9734
 XVV  H461  H  HCH2  0   0.234  17.4076   1.6777  27.4302
 XVV  H471  H  HCH2  0   0.247  17.0930   3.9154  22.0321
 XVV  H472  H  HCH2  0   0.232  18.4636   4.3775  23.0307
 XVV  H482  H  HCH3  0   0.244  14.9327   1.9977  27.3316
 XVV  H481  H  HCH3  0   0.239  15.7412   3.0638  26.1914
 XVV  H483  H  HCH3  0   0.237  14.9331   1.5978  25.6151
 XVV  H492  H  HCH3  0   0.238  16.6128   6.0186  23.2362
 XVV  H491  H  HCH3  0   0.235  15.5186   4.7569  23.7997
 XVV  H493  H  HCH3  0   0.235  16.9031   5.2405  24.7919
 XVV  H521  H  HCR5  0   0.313  15.3933  -9.0991  12.0620
 XVV  H161  H  HNH1  0   0.397  21.0110   1.5512  16.9998
 XVV  H141  H  HOH1  0   0.455  19.9525   1.4551  14.7222

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
 XVV  N41  C52   aromatic  1.285  0.020  1.285
 XVV  N41  C01   aromatic  1.372  0.020  1.372
 XVV  C52  S51   aromatic  1.733  0.020  1.733
 XVV  C01  C06   aromatic  1.396  0.020  1.396
 XVV  C01  C02   aromatic  1.404  0.020  1.404
 XVV  C06  C05   aromatic  1.377  0.020  1.377
 XVV  C38  C36   single    1.524  0.020  1.524
 XVV  C38  C37   single    1.535  0.020  1.535
 XVV  S51  C02   aromatic  1.727  0.020  1.727
 XVV  C02  C03   aromatic  1.388  0.020  1.388
 XVV  O14  C13   single    1.409  0.020  1.409
 XVV  C05  C04   aromatic  1.402  0.020  1.402
 XVV  C11  C37   single    1.528  0.020  1.528
 XVV  C11  N10   single    1.469  0.020  1.469
 XVV  C37  C39   single    1.526  0.020  1.526
 XVV  C12  C13   single    1.531  0.020  1.531
 XVV  C12  N10   single    1.459  0.020  1.459
 XVV  C03  C04   aromatic  1.382  0.020  1.382
 XVV  C04  S07   single    1.776  0.020  1.776
 XVV  C13  C15   single    1.538  0.020  1.538
 XVV  N10  S07   single    1.649  0.020  1.649
 XVV  C39  C40   single    1.522  0.020  1.522
 XVV  S07  O08   double    1.455  0.020  1.455
 XVV  S07  O09   double    1.453  0.020  1.453
 XVV  C15  C28   single    1.534  0.020  1.534
 XVV  C15  N16   single    1.449  0.020  1.449
 XVV  C28  C29   single    1.504  0.020  1.504
 XVV  N16  C17   single    1.344  0.020  1.344
 XVV  C29  C34   aromatic  1.387  0.020  1.387
 XVV  C29  C30   aromatic  1.396  0.020  1.396
 XVV  C17  O19   single    1.342  0.020  1.342
 XVV  C17  O18   double    1.214  0.020  1.214
 XVV  O19  C20   single    1.425  0.020  1.425
 XVV  C34  C33   aromatic  1.392  0.020  1.392
 XVV  C21  O22   single    1.411  0.020  1.411
 XVV  C21  C20   single    1.517  0.020  1.517
 XVV  C30  C31   aromatic  1.382  0.020  1.382
 XVV  O22  C24   single    1.409  0.020  1.409
 XVV  C20  C23   single    1.537  0.020  1.537
 XVV  O27  C26   single    1.423  0.020  1.423
 XVV  O27  C24   single    1.386  0.020  1.386
 XVV  C26  C25   single    1.522  0.020  1.522
 XVV  C33  C32   aromatic  1.388  0.020  1.388
 XVV  C24  C23   single    1.549  0.020  1.549
 XVV  C31  C32   aromatic  1.395  0.020  1.395
 XVV  C25  C23   single    1.528  0.020  1.528
 XVV  C32  O35   single    1.356  0.020  1.356
 XVV  O35  C42   single    1.406  0.020  1.406
 XVV  C42  P43   single    1.825  0.020  1.825
 XVV  C49  C47   single    1.511  0.020  1.511
 XVV  C47  O45   single    1.439  0.020  1.439
 XVV  P43  O45   single    1.605  0.020  1.605
 XVV  P43  O50   double    1.483  0.020  1.483
 XVV  P43  O44   single    1.596  0.020  1.596
 XVV  O44  C46   single    1.439  0.020  1.439
 XVV  C46  C48   single    1.512  0.020  1.512
 XVV  C13  H131  single    0.970  0.020  1.090
 XVV  C15  H151  single    0.970  0.020  1.090
 XVV  C20  H201  single    0.970  0.020  1.090
 XVV  C21  H212  single    0.970  0.020  1.090
 XVV  C21  H211  single    0.970  0.020  1.090
 XVV  C24  H241  single    0.970  0.020  1.090
 XVV  C26  H262  single    0.970  0.020  1.090
 XVV  C26  H261  single    0.970  0.020  1.090
 XVV  C28  H281  single    0.970  0.020  1.090
 XVV  C28  H282  single    0.970  0.020  1.090
 XVV  C03  H031  single    0.930  0.020  1.080
 XVV  C05  H051  single    0.930  0.020  1.080
 XVV  C06  H061  single    0.930  0.020  1.080
 XVV  C11  H111  single    0.970  0.020  1.090
 XVV  C11  H112  single    0.970  0.020  1.090
 XVV  C12  H121  single    0.970  0.020  1.090
 XVV  C12  H122  single    0.970  0.020  1.090
 XVV  C23  H231  single    0.970  0.020  1.090
 XVV  C25  H252  single    0.970  0.020  1.090
 XVV  C25  H251  single    0.970  0.020  1.090
 XVV  C30  H301  single    0.930  0.020  1.080
 XVV  C31  H311  single    0.930  0.020  1.080
 XVV  C33  H331  single    0.930  0.020  1.080
 XVV  C34  H341  single    0.930  0.020  1.080
 XVV  C36  H361  single    0.970  0.020  1.090
 XVV  C36  H362  single    0.970  0.020  1.090
 XVV  C36  H363  single    0.970  0.020  1.090
 XVV  C37  H371  single    0.970  0.020  1.090
 XVV  C38  H382  single    0.970  0.020  1.090
 XVV  C38  H381  single    0.970  0.020  1.090
 XVV  C39  H391  single    0.970  0.020  1.090
 XVV  C39  H392  single    0.970  0.020  1.090
 XVV  C40  H403  single    0.970  0.020  1.090
 XVV  C40  H402  single    0.970  0.020  1.090
 XVV  C40  H401  single    0.970  0.020  1.090
 XVV  C42  H421  single    0.970  0.020  1.090
 XVV  C42  H422  single    0.970  0.020  1.090
 XVV  C46  H462  single    0.970  0.020  1.090
 XVV  C46  H461  single    0.970  0.020  1.090
 XVV  C47  H471  single    0.970  0.020  1.090
 XVV  C47  H472  single    0.970  0.020  1.090
 XVV  C48  H482  single    0.970  0.020  1.090
 XVV  C48  H481  single    0.970  0.020  1.090
 XVV  C48  H483  single    0.970  0.020  1.090
 XVV  C49  H492  single    0.970  0.020  1.090
 XVV  C49  H491  single    0.970  0.020  1.090
 XVV  C49  H493  single    0.970  0.020  1.090
 XVV  C52  H521  single    0.930  0.020  1.080
 XVV  N16  H161  single    0.860  0.020  1.020
 XVV  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
 XVV  H131  C13  O14   110.34  3.000
 XVV  H131  C13  C12   108.13  3.000
 XVV  O14   C13  C12   105.10  3.000
 XVV  H131  C13  C15   106.23  3.000
 XVV  C12   C13  C15   114.26  3.000
 XVV  O14   C13  C15   112.73  3.000
 XVV  H151  C15  N16   106.70  3.000
 XVV  H151  C15  C28   108.97  3.000
 XVV  N16   C15  C28   109.57  3.000
 XVV  H151  C15  C13   107.45  3.000
 XVV  N16   C15  C13   109.92  3.000
 XVV  C28   C15  C13   113.96  3.000
 XVV  O19   C17  O18   123.93  3.000
 XVV  O18   C17  N16   125.90  3.000
 XVV  O19   C17  N16   110.17  3.000
 XVV  H201  C20  O19   110.21  3.000
 XVV  H201  C20  C23   112.30  3.000
 XVV  O19   C20  C23   112.87  3.000
 XVV  H201  C20  C21   111.88  3.000
 XVV  C23   C20  C21   101.51  3.000
 XVV  O19   C20  C21   107.73  3.000
 XVV  H211  C21  H212  108.07  3.000
 XVV  H211  C21  O22   111.47  3.000
 XVV  H212  C21  O22   109.47  3.000
 XVV  H211  C21  C20   109.00  3.000
 XVV  H212  C21  C20   113.58  3.000
 XVV  O22   C21  C20   105.29  3.000
 XVV  H241  C24  O27   108.01  3.000
 XVV  H241  C24  O22   109.69  3.000
 XVV  O27   C24  O22   110.63  3.000
 XVV  H241  C24  C23   113.86  3.000
 XVV  O27   C24  C23   108.09  3.000
 XVV  O22   C24  C23   106.56  3.000
 XVV  H261  C26  H262  107.93  3.000
 XVV  H261  C26  O27   111.32  3.000
 XVV  H262  C26  O27   107.90  3.000
 XVV  H261  C26  C25   111.72  3.000
 XVV  H262  C26  C25   113.47  3.000
 XVV  O27   C26  C25   104.45  3.000
 XVV  H282  C28  H281  106.60  3.000
 XVV  H282  C28  C29   110.06  3.000
 XVV  H281  C28  C29   109.68  3.000
 XVV  H282  C28  C15   109.27  3.000
 XVV  H281  C28  C15   109.45  3.000
 XVV  C29   C28  C15   111.66  3.000
 XVV  N41   C01  C06   125.43  3.000
 XVV  C06   C01  C02   119.67  3.000
 XVV  N41   C01  C02   114.89  3.000
 XVV  S51   C02  C03   128.87  3.000
 XVV  C03   C02  C01   121.85  3.000
 XVV  S51   C02  C01   109.28  3.000
 XVV  H031  C03  C04   121.73  3.000
 XVV  H031  C03  C02   121.18  3.000
 XVV  C04   C03  C02   117.09  3.000
 XVV  S07   C04  C05   118.85  3.000
 XVV  S07   C04  C03   118.93  3.000
 XVV  C05   C04  C03   122.19  3.000
 XVV  H051  C05  C06   119.38  3.000
 XVV  H051  C05  C04   120.55  3.000
 XVV  C06   C05  C04   120.06  3.000
 XVV  H061  C06  C05   120.80  3.000
 XVV  H061  C06  C01   120.07  3.000
 XVV  C05   C06  C01   119.13  3.000
 XVV  H112  C11  H111  106.49  3.000
 XVV  H112  C11  N10   108.89  3.000
 XVV  H111  C11  N10   108.60  3.000
 XVV  H112  C11  C37   108.16  3.000
 XVV  H111  C11  C37   109.97  3.000
 XVV  N10   C11  C37   114.44  3.000
 XVV  H122  C12  H121  106.31  3.000
 XVV  H122  C12  N10   108.15  3.000
 XVV  H121  C12  N10   111.14  3.000
 XVV  H122  C12  C13   108.06  3.000
 XVV  H121  C12  C13   109.96  3.000
 XVV  N10   C12  C13   112.94  3.000
 XVV  H231  C23  C25   111.72  3.000
 XVV  H231  C23  C24   111.17  3.000
 XVV  C25   C23  C24   102.89  3.000
 XVV  H231  C23  C20   108.44  3.000
 XVV  C25   C23  C20   118.09  3.000
 XVV  C24   C23  C20   104.08  3.000
 XVV  H251  C25  H252  106.79  3.000
 XVV  H251  C25  C23   114.90  3.000
 XVV  H252  C25  C23   109.36  3.000
 XVV  H251  C25  C26   113.12  3.000
 XVV  H252  C25  C26   109.89  3.000
 XVV  C23   C25  C26   102.73  3.000
 XVV  C34   C29  C30   117.41  3.000
 XVV  C30   C29  C28   121.02  3.000
 XVV  C34   C29  C28   121.56  3.000
 XVV  H301  C30  C31   118.95  3.000
 XVV  H301  C30  C29   119.59  3.000
 XVV  C31   C30  C29   121.46  3.000
 XVV  H311  C31  C32   119.47  3.000
 XVV  H311  C31  C30   120.23  3.000
 XVV  C32   C31  C30   120.30  3.000
 XVV  O35   C32  C33   125.49  3.000
 XVV  O35   C32  C31   115.34  3.000
 XVV  C33   C32  C31   119.17  3.000
 XVV  H331  C33  C34   118.28  3.000
 XVV  H331  C33  C32   122.09  3.000
 XVV  C34   C33  C32   119.62  3.000
 XVV  H341  C34  C33   118.43  3.000
 XVV  H341  C34  C29   119.53  3.000
 XVV  C33   C34  C29   122.04  3.000
 XVV  H363  C36  H362  107.55  3.000
 XVV  H363  C36  H361  107.07  3.000
 XVV  H362  C36  H361  107.19  3.000
 XVV  H363  C36  C38   112.54  3.000
 XVV  H362  C36  C38   111.92  3.000
 XVV  H361  C36  C38   110.31  3.000
 XVV  H371  C37  C39   108.23  3.000
 XVV  H371  C37  C38   105.85  3.000
 XVV  C39   C37  C38   113.57  3.000
 XVV  H371  C37  C11   108.20  3.000
 XVV  C39   C37  C11   111.42  3.000
 XVV  C38   C37  C11   109.29  3.000
 XVV  H381  C38  H382  105.41  3.000
 XVV  H381  C38  C37   108.50  3.000
 XVV  H382  C38  C37   108.61  3.000
 XVV  H381  C38  C36   109.28  3.000
 XVV  H382  C38  C36   108.87  3.000
 XVV  C37   C38  C36   115.68  3.000
 XVV  H392  C39  H391  105.55  3.000
 XVV  H392  C39  C40   109.89  3.000
 XVV  H391  C39  C40   108.69  3.000
 XVV  H392  C39  C37   109.68  3.000
 XVV  H391  C39  C37   108.83  3.000
 XVV  C40   C39  C37   113.85  3.000
 XVV  H401  C40  H402  107.64  3.000
 XVV  H401  C40  H403  107.47  3.000
 XVV  H402  C40  H403  107.47  3.000
 XVV  H401  C40  C39   110.96  3.000
 XVV  H402  C40  C39   112.31  3.000
 XVV  H403  C40  C39   110.79  3.000
 XVV  H422  C42  H421  106.38  3.000
 XVV  H422  C42  P43   109.18  3.000
 XVV  H421  C42  P43   106.72  3.000
 XVV  H422  C42  O35   113.60  3.000
 XVV  H421  C42  O35   107.41  3.000
 XVV  P43   C42  O35   113.08  3.000
 XVV  H461  C46  H462  107.66  3.000
 XVV  H461  C46  O44   109.54  3.000
 XVV  H462  C46  O44   104.81  3.000
 XVV  H461  C46  C48   110.77  3.000
 XVV  H462  C46  C48   110.47  3.000
 XVV  O44   C46  C48   113.30  3.000
 XVV  H472  C47  H471  107.21  3.000
 XVV  H472  C47  O45   110.89  3.000
 XVV  H471  C47  O45   105.74  3.000
 XVV  H472  C47  C49   110.65  3.000
 XVV  H471  C47  C49   110.83  3.000
 XVV  O45   C47  C49   111.34  3.000
 XVV  H483  C48  H481  108.64  3.000
 XVV  H483  C48  H482  107.90  3.000
 XVV  H481  C48  H482  107.47  3.000
 XVV  H483  C48  C46   111.55  3.000
 XVV  H481  C48  C46   112.28  3.000
 XVV  H482  C48  C46   108.82  3.000
 XVV  H493  C49  H491  108.69  3.000
 XVV  H493  C49  H492  108.01  3.000
 XVV  H491  C49  H492  107.88  3.000
 XVV  H493  C49  C47   111.56  3.000
 XVV  H491  C49  C47   111.24  3.000
 XVV  H492  C49  C47   109.35  3.000
 XVV  H521  C52  S51   119.62  3.000
 XVV  H521  C52  N41   123.57  3.000
 XVV  S51   C52  N41   116.81  3.000
 XVV  S07   N10  C12   119.89  3.000
 XVV  S07   N10  C11   115.35  3.000
 XVV  C12   N10  C11   116.79  3.000
 XVV  H161  N16  C17   117.64  3.000
 XVV  H161  N16  C15   118.04  3.000
 XVV  C17   N16  C15   123.77  3.000
 XVV  C52   N41  C01   110.51  3.000
 XVV  H141  O14  C13   109.25  3.000
 XVV  C20   O19  C17   118.47  3.000
 XVV  C24   O22  C21   108.03  3.000
 XVV  C26   O27  C24   109.26  3.000
 XVV  C42   O35  C32   121.19  3.000
 XVV  P43   O44  C46   121.76  3.000
 XVV  P43   O45  C47   121.28  3.000
 XVV  O50   P43  O45   115.76  3.000
 XVV  O50   P43  O44   116.87  3.000
 XVV  O45   P43  O44   101.70  3.000
 XVV  O44   P43  C42   101.57  3.000
 XVV  O50   P43  C42   112.46  3.000
 XVV  O45   P43  C42   106.92  3.000
 XVV  O09   S07  O08   119.48  3.000
 XVV  O09   S07  N10   107.49  3.000
 XVV  O08   S07  N10   107.89  3.000
 XVV  O09   S07  C04   107.19  3.000
 XVV  O08   S07  C04   107.92  3.000
 XVV  N10   S07  C04   106.15  3.000
 XVV  C52   S51  C02    88.51  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
 XVV  CONST_01  S51   C52  N41  C01     0.00   0.0  0
 XVV  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 XVV  CONST_03  C52   S51  C02  C01     0.00   0.0  0
 XVV  CONST_04  C04   C03  C02  C01     0.00   0.0  0
 XVV  CONST_05  C52   N41  C01  C02     0.00   0.0  0
 XVV  CONST_06  C05   C06  C01  C02     0.00   0.0  0
 XVV  CONST_07  N41   C52  S51  C02     0.00   0.0  0
 XVV  CONST_08  C05   C04  C03  C02     0.00   0.0  0
 XVV  CONST_09  N41   C01  C02  C03   180.00   0.0  0
 XVV  CONST_10  C06   C01  C02  C03     0.00   0.0  0
 XVV  CONST_11  C52   S51  C02  C03   180.00   0.0  0
 XVV  CONST_12  C06   C05  C04  C03     0.00   0.0  0
 XVV  CONST_13  S51   C02  C03  C04   180.00   0.0  0
 XVV  CONST_14  N41   C01  C06  C05   180.00   0.0  0
 XVV  CONST_15  C52   N41  C01  C06   180.00   0.0  0
 XVV  CONST_16  S51   C02  C01  C06   180.00   0.0  0
 XVV  CONST_17  C32   C33  C34  C29     0.00   0.0  0
 XVV  CONST_18  C32   C31  C30  C29     0.00   0.0  0
 XVV  CONST_19  C33   C34  C29  C30     0.00   0.0  0
 XVV  CONST_20  C33   C32  C31  C30     0.00   0.0  0
 XVV  CONST_21  C34   C29  C30  C31     0.00   0.0  0
 XVV  CONST_22  C34   C33  C32  C31     0.00   0.0  0
 XVV  CONST_23  S51   C02  C01  N41     0.00   0.0  0
 XVV  CONST_24  C33   C34  C29  C28   180.00   0.0  0
 XVV  CONST_25  C31   C30  C29  C28   180.00   0.0  0
 XVV  CONST_26  S07   C04  C03  C02   180.00   0.0  0
 XVV  CONST_27  S07   C04  C05  C06   180.00   0.0  0
 XVV  CONST_28  O35   C32  C31  C30   180.00   0.0  0
 XVV  CONST_29  O35   C32  C33  C34   180.00   0.0  0
 XVV  CONST_30  H521  C52  N41  C01   180.00   0.0  0
 XVV  CONST_31  H051  C05  C06  C01   180.00   0.0  0
 XVV  CONST_32  H031  C03  C02  C01   180.00   0.0  0
 XVV  CONST_33  H061  C06  C01  C02   180.00   0.0  0
 XVV  CONST_34  H521  C52  S51  C02   180.00   0.0  0
 XVV  CONST_35  H051  C05  C04  C03   180.00   0.0  0
 XVV  CONST_36  H061  C06  C05  C04   180.00   0.0  0
 XVV  CONST_37  H031  C03  C04  C05   180.00   0.0  0
 XVV  CONST_38  H331  C33  C34  C29   180.00   0.0  0
 XVV  CONST_39  H311  C31  C30  C29   180.00   0.0  0
 XVV  CONST_40  H341  C34  C29  C30   180.00   0.0  0
 XVV  CONST_41  H331  C33  C32  C31   180.00   0.0  0
 XVV  CONST_42  H341  C34  C33  C32   180.00   0.0  0
 XVV  CONST_43  H301  C30  C31  C32   180.00   0.0  0
 XVV  CONST_44  H311  C31  C32  C33   180.00   0.0  0
 XVV  CONST_45  H301  C30  C29  C34   180.00   0.0  0
 XVV  CONST_46  H061  C06  C01  N41     0.00   0.0  0
 XVV  CONST_47  H031  C03  C02  S51     0.00   0.0  0
 XVV  Var_01    C24   O22  C21  C20    38.54  30.0  1
 XVV  Var_02    C25   C26  O27  C24    33.85  30.0  1
 XVV  Var_03    O27   C26  C25  C23   -34.88  30.0  1
 XVV  Var_04    H212  C21  O22  C24   160.98  30.0  1
 XVV  Var_05    H211  C21  O22  C24   -79.51  30.0  1
 XVV  Var_06    H262  C26  O27  C24   154.88  30.0  1
 XVV  Var_07    H261  C26  O27  C24   -86.87  30.0  1
 XVV  Var_08    H262  C26  C25  C23  -152.14  30.0  1
 XVV  Var_09    H261  C26  C25  C23    85.57  30.0  1
 XVV  Var_10    H252  C25  C26  O27    81.42  30.0  1
 XVV  Var_11    H251  C25  C26  O27  -159.34  30.0  1
 XVV  Var_12    C34   C29  C28  C15   106.14  30.0  2
 XVV  Var_13    C30   C29  C28  C15   -72.16  30.0  2
 XVV  Var_14    N10   S07  C04  C03    99.69  30.0  2
 XVV  Var_15    O08   S07  C04  C03  -144.86  30.0  2
 XVV  Var_16    O09   S07  C04  C03   -14.96  30.0  2
 XVV  Var_17    N10   S07  C04  C05   -78.55  30.0  2
 XVV  Var_18    O08   S07  C04  C05    36.90  30.0  2
 XVV  Var_19    O09   S07  C04  C05   166.80  30.0  2
 XVV  Var_20    C42   O35  C32  C31   167.75  30.0  2
 XVV  Var_21    C42   O35  C32  C33   -11.75  30.0  2
 XVV  Var_22    H281  C28  C29  C30   166.34  30.0  2
 XVV  Var_23    H282  C28  C29  C30    49.37  30.0  2
 XVV  Var_24    H281  C28  C29  C34   -15.36  30.0  2
 XVV  Var_25    H282  C28  C29  C34  -132.33  30.0  2
 XVV  Var_26    N16   C17  O19  C20  -178.73  30.0  1
 XVV  Var_27    O18   C17  O19  C20     0.72  30.0  1
 XVV  Var_28    C11   N10  S07  C04   -57.58  30.0  1
 XVV  Var_29    C12   N10  S07  C04    90.38  30.0  1
 XVV  Var_30    P43   C42  O35  C32   101.64  30.0  3
 XVV  Var_31    H421  C42  O35  C32  -140.88  30.0  3
 XVV  Var_32    H422  C42  O35  C32   -23.53  30.0  3
 XVV  Var_33    C11   N10  C12  C13   -96.40  30.0  3
 XVV  Var_34    S07   N10  C12  C13   116.08  30.0  3
 XVV  Var_35    O19   C17  N16  C15  -176.95  30.0  2
 XVV  Var_36    O18   C17  N16  C15     3.62  30.0  2
 XVV  Var_37    C36   C38  C37  C11   -69.51  30.0  3
 XVV  Var_38    C40   C39  C37  C11  -176.24  30.0  3
 XVV  Var_39    O08   S07  N10  C11  -173.06  30.0  3
 XVV  Var_40    O09   S07  N10  C11    56.86  30.0  3
 XVV  Var_41    C37   C11  N10  C12    77.54  30.0  3
 XVV  Var_42    O08   S07  N10  C12   -25.10  30.0  3
 XVV  Var_43    O09   S07  N10  C12  -155.17  30.0  3
 XVV  Var_44    C39   C37  C38  C36    55.58  30.0  3
 XVV  Var_45    S07   N10  C11  C37  -133.47  30.0  3
 XVV  Var_46    N10   C11  C37  C38  -175.88  30.0  1
 XVV  Var_47    C40   C39  C37  C38    59.81  30.0  3
 XVV  Var_48    N10   C11  C37  C39    57.80  30.0  1
 XVV  Var_49    C47   O45  P43  C42   -90.91  30.0  3
 XVV  Var_50    C46   O44  P43  C42   155.17  30.0  3
 XVV  Var_51    O45   P43  O44  C46   -94.60  30.0  1
 XVV  Var_52    O50   P43  O44  C46    32.43  30.0  1
 XVV  Var_53    O50   P43  O45  C47    35.25  30.0  2
 XVV  Var_54    O44   P43  O45  C47   163.00  30.0  2
 XVV  Var_55    P43   O44  C46  C48    70.01  30.0  1
 XVV  Var_56    P43   O45  C47  C49   -94.90  30.0  3
 XVV  Var_57    O45   P43  C42  O35   -57.98  30.0  3
 XVV  Var_58    O50   P43  C42  O35   173.91  30.0  3
 XVV  Var_59    O44   P43  C42  O35    48.20  30.0  3
 XVV  Var_60    H382  C38  C37  C11   167.78  30.0  3
 XVV  Var_61    H381  C38  C37  C11    53.67  30.0  3
 XVV  Var_62    H391  C39  C37  C11   -54.85  30.0  3
 XVV  Var_63    H392  C39  C37  C11    60.17  30.0  3
 XVV  Var_64    H121  C12  N10  C11   139.48  30.0  3
 XVV  Var_65    H122  C12  N10  C11    23.15  30.0  3
 XVV  Var_66    H111  C11  N10  C12   -45.75  30.0  3
 XVV  Var_67    H112  C11  N10  C12  -161.32  30.0  3
 XVV  Var_68    H371  C37  C38  C36   174.17  30.0  3
 XVV  Var_69    H361  C36  C38  C37   178.12  30.0  3
 XVV  Var_70    H362  C36  C38  C37   -62.63  30.0  3
 XVV  Var_71    H363  C36  C38  C37    58.63  30.0  3
 XVV  Var_72    H403  C40  C39  C37   173.97  30.0  3
 XVV  Var_73    H402  C40  C39  C37   -65.84  30.0  3
 XVV  Var_74    H401  C40  C39  C37    54.69  30.0  3
 XVV  Var_75    H111  C11  C37  C38   -53.34  30.0  1
 XVV  Var_76    H112  C11  C37  C38    62.58  30.0  1
 XVV  Var_77    H391  C39  C37  C38  -178.79  30.0  3
 XVV  Var_78    H392  C39  C37  C38   -63.78  30.0  3
 XVV  Var_79    H382  C38  C37  C39   -67.14  30.0  3
 XVV  Var_80    H381  C38  C37  C39   178.76  30.0  3
 XVV  Var_81    H111  C11  C37  C39  -179.66  30.0  1
 XVV  Var_82    H112  C11  C37  C39   -63.75  30.0  1
 XVV  Var_83    H371  C37  C39  C40   -57.40  30.0  2
 XVV  Var_84    H371  C37  C11  N10   -61.06  30.0  3
 XVV  Var_85    H161  N16  C17  O18   174.99  30.0  2
 XVV  Var_86    H161  N16  C17  O19    -5.58  30.0  2
 XVV  Var_87    H421  C42  P43  O44   -69.69  30.0  2
 XVV  Var_88    H422  C42  P43  O44   175.72  30.0  2
 XVV  Var_89    H482  C48  C46  O44   172.84  30.0  3
 XVV  Var_90    H481  C48  C46  O44   -68.31  30.0  3
 XVV  Var_91    H483  C48  C46  O44    53.91  30.0  3
 XVV  Var_92    H492  C49  C47  O45  -175.84  30.0  3
 XVV  Var_93    H491  C49  C47  O45   -56.80  30.0  3
 XVV  Var_94    H493  C49  C47  O45    64.75  30.0  3
 XVV  Var_95    H421  C42  P43  O45  -175.86  30.0  2
 XVV  Var_96    H422  C42  P43  O45    69.54  30.0  2
 XVV  Var_97    H421  C42  P43  O50    56.03  30.0  2
 XVV  Var_98    H422  C42  P43  O50   -58.57  30.0  2
 XVV  Var_99    H471  C47  O45  P43   144.66  30.0  1
 XVV  Var_100   H472  C47  O45  P43    28.77  30.0  1
 XVV  Var_101   H462  C46  O44  P43  -169.49  30.0  3
 XVV  Var_102   H461  C46  O44  P43   -54.22  30.0  3
 XVV  Var_103   H111  C11  N10  S07   103.25  30.0  3
 XVV  Var_104   H112  C11  N10  S07   -12.33  30.0  3
 XVV  Var_105   H121  C12  N10  S07    -8.04  30.0  3
 XVV  Var_106   H122  C12  N10  S07  -124.37  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
 XVV  chir_01  C13  O14  C12  C15  positiv
 XVV  chir_02  C15  N16  C28  C13  negativ
 XVV  chir_03  C20  O19  C21  C23  negativ
 XVV  chir_04  C24  O22  O27  C23  negativ
 XVV  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
 XVV  plan-1  C28   0.020
 XVV  plan-1  C29   0.020
 XVV  plan-1  C30   0.020
 XVV  plan-1  C31   0.020
 XVV  plan-1  C32   0.020
 XVV  plan-1  C33   0.020
 XVV  plan-1  C34   0.020
 XVV  plan-1  O35   0.020
 XVV  plan-1  H301  0.020
 XVV  plan-1  H311  0.020
 XVV  plan-1  H331  0.020
 XVV  plan-1  H341  0.020
 XVV  plan-2  C17   0.020
 XVV  plan-2  N16   0.020
 XVV  plan-2  O18   0.020
 XVV  plan-2  O19   0.020
 XVV  plan-3  C01   0.020
 XVV  plan-3  C02   0.020
 XVV  plan-3  C03   0.020
 XVV  plan-3  C04   0.020
 XVV  plan-3  C05   0.020
 XVV  plan-3  C06   0.020
 XVV  plan-3  C52   0.020
 XVV  plan-3  N41   0.020
 XVV  plan-3  S07   0.020
 XVV  plan-3  S51   0.020
 XVV  plan-3  H031  0.020
 XVV  plan-3  H051  0.020
 XVV  plan-3  H061  0.020
 XVV  plan-3  H521  0.020

