# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 24 14:02:52 2022
#   Inital geometry file: a 237 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]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(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
 XVY  XVY  "diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]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_XVY
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
 XVY  C13   C  CH1   0   0.049  20.3182  -0.8783  15.2581
 XVY  C15   C  CH1   0  -0.103  19.9942  -0.3953  16.6801
 XVY  C17   C  C     0   0.764  21.8086   0.0019  18.2933
 XVY  C20   C  CH1   0   0.011  23.5371   0.7219  19.7515
 XVY  C21   C  CH2   0  -0.199  24.8648   1.4214  19.5280
 XVY  C24   C  CH1   0   0.329  23.7986   2.7868  21.0130
 XVY  C26   C  CH2   0  -0.189  21.6639   3.3416  20.4027
 XVY  C28   C  CH2   0  -0.518  18.7067   0.4295  16.7816
 XVY  C01   C  CR6   0   0.050  15.5777  -4.9919  12.5427
 XVY  C02   C  CR16  0  -0.272  15.4287  -3.7323  13.1206
 XVY  C03   C  CR16  0  -0.229  16.1498  -3.3718  14.2439
 XVY  C04   C  CR6   0  -0.191  17.0408  -4.2837  14.8003
 XVY  C05   C  CR16  0  -0.223  17.1912  -5.5490  14.2494
 XVY  C06   C  CR16  0  -0.289  16.4585  -5.8977  13.1236
 XVY  C11   C  CH2   0  -0.296  20.3564  -4.2418  14.8945
 XVY  C12   C  CH2   0  -0.351  19.3787  -1.9648  14.7306
 XVY  C23   C  CH1   0  -0.420  23.0011   1.4584  20.9894
 XVY  C25   C  CH2   0  -0.477  21.5491   1.9325  20.9661
 XVY  C29   C  CR6   0   0.125  18.4412   0.8825  18.1912
 XVY  C30   C  CR16  0  -0.315  18.4306   2.2288  18.5256
 XVY  C31   C  CR16  0  -0.354  18.2321   2.6633  19.8336
 XVY  C32   C  CR6   0   0.370  18.0695   1.7280  20.8458
 XVY  C33   C  CR16  0  -0.327  18.0458   0.3705  20.5269
 XVY  C34   C  CR16  0  -0.277  18.2250  -0.0378  19.2190
 XVY  C37   C  CH1   0  -0.252  21.8413  -3.9911  15.1625
 XVY  C38   C  CH2   0  -0.432  22.1299  -3.9231  16.6604
 XVY  C39   C  CH2   0  -0.430  22.6763  -5.0459  14.4229
 XVY  C40   C  CH3   0  -0.677  22.5663  -6.4700  14.9561
 XVY  C46   C  CH2   0  -0.191  16.2757   2.5043  25.6023
 XVY  C47   C  CH2   0  -0.169  20.6501   2.4787  25.5376
 XVY  C48   C  CH3   0  -0.692  15.2047   2.5449  24.5354
 XVY  C49   C  CH3   0  -0.685  22.0489   2.0692  25.1491
 XVY  N10   N  N     0  -0.563  19.4679  -3.2236  15.4725
 XVY  N16   N  NH1   0  -0.667  21.1113   0.3678  17.2034
 XVY  O14   O  OH1   0  -0.665  20.2533   0.1592  14.3055
 XVY  O18   O  O     0  -0.509  21.6539  -1.0244  18.9233
 XVY  O19   O  O2    0  -0.493  22.7299   0.9306  18.5958
 XVY  O22   O  O2    0  -0.496  24.6448   2.7677  19.8867
 XVY  O27   O  O2    0  -0.490  22.8936   3.8316  20.9248
 XVY  O35   O  O2    0  -0.477  17.9417   2.0287  22.1614
 XVY  O44   O  O2    0  -0.588  17.5811   2.2505  25.0573
 XVY  O45   O  O2    0  -0.584  19.9008   2.7185  24.3336
 XVY  O50   O  O     0  -0.694  18.3365   4.7428  24.9439
 XVY  O51   O  OH1   0  -0.660  15.1779  -6.5564  10.7885
 XVY  P43   P  P     0   1.398  18.4540   3.3905  24.3496
 XVY  S07   S  S     0   1.354  18.0663  -3.7859  16.1565
 XVY  H131  H  HCH1  0   0.239  21.3319  -1.2934  15.3005
 XVY  H151  H  HCH1  0   0.265  19.9033  -1.2841  17.3053
 XVY  H201  H  HCH1  0   0.268  23.6676  -0.3446  19.9292
 XVY  H212  H  HCH2  0   0.252  25.2145   1.3726  18.4960
 XVY  H211  H  HCH2  0   0.222  25.6259   0.9552  20.1668
 XVY  H241  H  HCH1  0   0.219  24.3939   2.9305  21.9224
 XVY  H262  H  HCH2  0   0.237  20.8691   4.0085  20.7358
 XVY  H261  H  HCH2  0   0.214  21.6654   3.3426  19.3076
 XVY  H282  H  HCH2  0   0.246  18.7758   1.3017  16.1278
 XVY  H281  H  HCH2  0   0.261  17.8706  -0.1680  16.4149
 XVY  H021  H  HCR6  0   0.265  14.7397  -3.0183  12.6851
 XVY  H031  H  HCR6  0   0.283  16.0102  -2.3903  14.6756
 XVY  H051  H  HCR6  0   0.283  17.8687  -6.2706  14.6861
 XVY  H061  H  HCR6  0   0.268  16.5842  -6.8860  12.7052
 XVY  H112  H  HCH2  0   0.248  20.1810  -4.3029  13.8142
 XVY  H111  H  HCH2  0   0.263  20.0976  -5.2108  15.3174
 XVY  H122  H  HCH2  0   0.274  18.3558  -1.5845  14.7178
 XVY  H121  H  HCH2  0   0.270  19.6405  -2.1607  13.6870
 XVY  H231  H  HCH1  0   0.287  23.2128   0.8550  21.8727
 XVY  H252  H  HCH2  0   0.258  21.1641   1.9725  21.9859
 XVY  H251  H  HCH2  0   0.259  20.8696   1.3015  20.3970
 XVY  H301  H  HCR6  0   0.250  18.5796   2.9726  17.7514
 XVY  H311  H  HCR6  0   0.277  18.2280   3.7267  20.0324
 XVY  H331  H  HCR6  0   0.260  17.9006  -0.3596  21.3136
 XVY  H341  H  HCR6  0   0.248  18.2020  -1.0978  18.9970
 XVY  H362  H  HCH3  0   0.227  23.7092  -3.4593  18.0671
 XVY  H361  H  HCH3  0   0.221  24.2639  -4.3844  16.6793
 XVY  H363  H  HCH3  0   0.215  23.8925  -2.6716  16.5038
 XVY  H371  H  HCH1  0   0.235  22.1169  -3.0288  14.7169
 XVY  H382  H  HCH2  0   0.240  21.4898  -3.1614  17.1089
 XVY  H381  H  HCH2  0   0.216  21.8409  -4.8667  17.1337
 XVY  H392  H  HCH2  0   0.234  23.7244  -4.7385  14.4456
 XVY  H391  H  HCH2  0   0.227  22.3911  -5.0330  13.3666
 XVY  H402  H  HCH3  0   0.233  23.1672  -7.1492  14.3508
 XVY  H403  H  HCH3  0   0.224  22.9254  -6.5495  15.9829
 XVY  H401  H  HCH3  0   0.222  21.5417  -6.8436  14.9359
 XVY  H412  H  HCH2  0   0.223  14.8781  -4.5087  10.5991
 XVY  H411  H  HCH2  0   0.228  13.7072  -5.3410  11.6094
 XVY  H422  H  HCH2  0   0.281  18.8938   3.8881  22.0680
 XVY  H421  H  HCH2  0   0.278  17.1601   3.9447  22.3853
 XVY  H462  H  HCH2  0   0.233  16.2861   3.4308  26.1794
 XVY  H461  H  HCH2  0   0.247  16.0922   1.6851  26.2962
 XVY  H471  H  HCH2  0   0.233  20.6688   3.3846  26.1476
 XVY  H472  H  HCH2  0   0.236  20.1634   1.6912  26.1166
 XVY  H482  H  HCH3  0   0.246  14.2279   2.6237  25.0129
 XVY  H481  H  HCH3  0   0.235  15.3141   3.4059  23.8749
 XVY  H483  H  HCH3  0   0.239  15.2111   1.6388  23.9299
 XVY  H492  H  HCH3  0   0.241  22.6322   1.8805  26.0500
 XVY  H491  H  HCH3  0   0.238  22.0452   1.1558  24.5538
 XVY  H493  H  HCH3  0   0.236  22.5496   2.8531  24.5806
 XVY  H161  H  HNH1  0   0.397  21.2752   1.2914  16.8305
 XVY  H141  H  HOH1  0   0.455  21.0289   0.7211  14.3958
 XVY  H511  H  HOH1  0   0.463  14.5882  -6.7827  10.0636
 XVY  C41   C  CH2   0  -0.178  14.7675  -5.3277  11.3226
 XVY  C36   C  CH3   0  -0.668  23.5786  -3.5961  16.9932
 XVY  C42   C  CH2   0  -0.490  18.0718   3.3660  22.5708
 XVY  O08   O  OS    0  -0.644  18.4035  -4.9627  16.9398
 XVY  O09   O  OS    0  -0.640  17.4177  -2.6633  16.8161

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
 XVY  O51  C41   single    1.401  0.020  1.401
 XVY  C41  C01   single    1.503  0.020  1.503
 XVY  C39  C40   single    1.525  0.020  1.525
 XVY  C39  C37   single    1.535  0.020  1.535
 XVY  C01  C02   aromatic  1.394  0.020  1.394
 XVY  C01  C06   aromatic  1.390  0.020  1.390
 XVY  C02  C03   aromatic  1.383  0.020  1.383
 XVY  C06  C05   aromatic  1.388  0.020  1.388
 XVY  C11  C37   single    1.530  0.020  1.530
 XVY  C11  N10   single    1.470  0.020  1.470
 XVY  O14  C13   single    1.410  0.020  1.410
 XVY  C37  C38   single    1.527  0.020  1.527
 XVY  C12  C13   single    1.530  0.020  1.530
 XVY  C12  N10   single    1.464  0.020  1.464
 XVY  C03  C04   aromatic  1.391  0.020  1.391
 XVY  C05  C04   aromatic  1.388  0.020  1.388
 XVY  C13  C15   single    1.536  0.020  1.536
 XVY  N10  S07   single    1.658  0.020  1.658
 XVY  C04  S07   single    1.772  0.020  1.772
 XVY  C38  C36   single    1.522  0.020  1.522
 XVY  S07  O09   double    1.455  0.020  1.455
 XVY  S07  O08   double    1.453  0.020  1.453
 XVY  C28  C15   single    1.532  0.020  1.532
 XVY  C28  C29   single    1.504  0.020  1.504
 XVY  C15  N16   single    1.450  0.020  1.450
 XVY  N16  C17   single    1.345  0.020  1.345
 XVY  C29  C30   aromatic  1.387  0.020  1.387
 XVY  C29  C34   aromatic  1.396  0.020  1.396
 XVY  C17  O19   single    1.343  0.020  1.343
 XVY  C17  O18   double    1.214  0.020  1.214
 XVY  O19  C20   single    1.425  0.020  1.425
 XVY  C30  C31   aromatic  1.392  0.020  1.392
 XVY  O22  C21   single    1.411  0.020  1.411
 XVY  O22  C24   single    1.409  0.020  1.409
 XVY  C34  C33   aromatic  1.382  0.020  1.382
 XVY  C21  C20   single    1.517  0.020  1.517
 XVY  C20  C23   single    1.537  0.020  1.537
 XVY  C26  O27   single    1.423  0.020  1.423
 XVY  C26  C25   single    1.522  0.020  1.522
 XVY  O27  C24   single    1.385  0.020  1.385
 XVY  C31  C32   aromatic  1.388  0.020  1.388
 XVY  C24  C23   single    1.550  0.020  1.550
 XVY  C25  C23   single    1.528  0.020  1.528
 XVY  C33  C32   aromatic  1.395  0.020  1.395
 XVY  C32  O35   single    1.355  0.020  1.355
 XVY  O35  C42   single    1.405  0.020  1.405
 XVY  C42  P43   single    1.820  0.020  1.820
 XVY  C48  C46   single    1.512  0.020  1.512
 XVY  P43  O44   single    1.601  0.020  1.601
 XVY  P43  O50   double    1.482  0.020  1.482
 XVY  P43  O45   single    1.595  0.020  1.595
 XVY  C46  O44   single    1.437  0.020  1.437
 XVY  O45  C47   single    1.438  0.020  1.438
 XVY  C47  C49   single    1.508  0.020  1.508
 XVY  C13  H131  single    0.970  0.020  1.090
 XVY  C15  H151  single    0.970  0.020  1.090
 XVY  C20  H201  single    0.970  0.020  1.090
 XVY  C21  H212  single    0.970  0.020  1.090
 XVY  C21  H211  single    0.970  0.020  1.090
 XVY  C24  H241  single    0.970  0.020  1.090
 XVY  C26  H262  single    0.970  0.020  1.090
 XVY  C26  H261  single    0.970  0.020  1.090
 XVY  C28  H282  single    0.970  0.020  1.090
 XVY  C28  H281  single    0.970  0.020  1.090
 XVY  C02  H021  single    0.930  0.020  1.080
 XVY  C03  H031  single    0.930  0.020  1.080
 XVY  C05  H051  single    0.930  0.020  1.080
 XVY  C06  H061  single    0.930  0.020  1.080
 XVY  C11  H112  single    0.970  0.020  1.090
 XVY  C11  H111  single    0.970  0.020  1.090
 XVY  C12  H122  single    0.970  0.020  1.090
 XVY  C12  H121  single    0.970  0.020  1.090
 XVY  C23  H231  single    0.970  0.020  1.090
 XVY  C25  H252  single    0.970  0.020  1.090
 XVY  C25  H251  single    0.970  0.020  1.090
 XVY  C30  H301  single    0.930  0.020  1.080
 XVY  C31  H311  single    0.930  0.020  1.080
 XVY  C33  H331  single    0.930  0.020  1.080
 XVY  C34  H341  single    0.930  0.020  1.080
 XVY  C36  H362  single    0.970  0.020  1.090
 XVY  C36  H361  single    0.970  0.020  1.090
 XVY  C36  H363  single    0.970  0.020  1.090
 XVY  C37  H371  single    0.970  0.020  1.090
 XVY  C38  H382  single    0.970  0.020  1.090
 XVY  C38  H381  single    0.970  0.020  1.090
 XVY  C39  H392  single    0.970  0.020  1.090
 XVY  C39  H391  single    0.970  0.020  1.090
 XVY  C40  H402  single    0.970  0.020  1.090
 XVY  C40  H403  single    0.970  0.020  1.090
 XVY  C40  H401  single    0.970  0.020  1.090
 XVY  C41  H412  single    0.970  0.020  1.090
 XVY  C41  H411  single    0.970  0.020  1.090
 XVY  C42  H422  single    0.970  0.020  1.090
 XVY  C42  H421  single    0.970  0.020  1.090
 XVY  C46  H462  single    0.970  0.020  1.090
 XVY  C46  H461  single    0.970  0.020  1.090
 XVY  C47  H471  single    0.970  0.020  1.090
 XVY  C47  H472  single    0.970  0.020  1.090
 XVY  C48  H482  single    0.970  0.020  1.090
 XVY  C48  H481  single    0.970  0.020  1.090
 XVY  C48  H483  single    0.970  0.020  1.090
 XVY  C49  H492  single    0.970  0.020  1.090
 XVY  C49  H491  single    0.970  0.020  1.090
 XVY  C49  H493  single    0.970  0.020  1.090
 XVY  N16  H161  single    0.860  0.020  1.020
 XVY  O14  H141  single    0.850  0.020  0.980
 XVY  O51  H511  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
 XVY  H131  C13  O14   110.32  3.000
 XVY  H131  C13  C12   108.19  3.000
 XVY  O14   C13  C12   105.15  3.000
 XVY  H131  C13  C15   106.16  3.000
 XVY  C12   C13  C15   114.38  3.000
 XVY  O14   C13  C15   112.60  3.000
 XVY  H151  C15  N16   106.63  3.000
 XVY  H151  C15  C28   109.30  3.000
 XVY  N16   C15  C28   109.88  3.000
 XVY  H151  C15  C13   106.98  3.000
 XVY  N16   C15  C13   109.69  3.000
 XVY  C28   C15  C13   114.06  3.000
 XVY  O19   C17  O18   123.73  3.000
 XVY  O18   C17  N16   125.77  3.000
 XVY  O19   C17  N16   110.50  3.000
 XVY  H201  C20  O19   110.09  3.000
 XVY  H201  C20  C23   112.31  3.000
 XVY  O19   C20  C23   112.67  3.000
 XVY  H201  C20  C21   111.76  3.000
 XVY  C23   C20  C21   101.71  3.000
 XVY  O19   C20  C21   107.98  3.000
 XVY  H211  C21  H212  108.02  3.000
 XVY  H211  C21  O22   111.44  3.000
 XVY  H212  C21  O22   109.47  3.000
 XVY  H211  C21  C20   108.98  3.000
 XVY  H212  C21  C20   113.54  3.000
 XVY  O22   C21  C20   105.43  3.000
 XVY  H241  C24  O27   107.99  3.000
 XVY  H241  C24  O22   109.81  3.000
 XVY  O27   C24  O22   110.59  3.000
 XVY  H241  C24  C23   113.86  3.000
 XVY  O27   C24  C23   108.02  3.000
 XVY  O22   C24  C23   106.57  3.000
 XVY  H261  C26  H262  107.83  3.000
 XVY  H261  C26  O27   111.43  3.000
 XVY  H262  C26  O27   107.91  3.000
 XVY  H261  C26  C25   111.79  3.000
 XVY  H262  C26  C25   113.49  3.000
 XVY  O27   C26  C25   104.37  3.000
 XVY  H281  C28  H282  106.54  3.000
 XVY  H281  C28  C29   110.16  3.000
 XVY  H282  C28  C29   109.37  3.000
 XVY  H281  C28  C15   109.08  3.000
 XVY  H282  C28  C15   109.69  3.000
 XVY  C29   C28  C15   111.87  3.000
 XVY  C41   C01  C06   122.36  3.000
 XVY  C06   C01  C02   118.89  3.000
 XVY  C41   C01  C02   118.75  3.000
 XVY  H021  C02  C03   119.10  3.000
 XVY  H021  C02  C01   119.78  3.000
 XVY  C03   C02  C01   121.11  3.000
 XVY  H031  C03  C04   121.20  3.000
 XVY  H031  C03  C02   119.59  3.000
 XVY  C04   C03  C02   119.22  3.000
 XVY  S07   C04  C05   119.81  3.000
 XVY  S07   C04  C03   119.53  3.000
 XVY  C05   C04  C03   120.54  3.000
 XVY  H051  C05  C06   119.38  3.000
 XVY  H051  C05  C04   121.04  3.000
 XVY  C06   C05  C04   119.59  3.000
 XVY  H061  C06  C05   118.84  3.000
 XVY  H061  C06  C01   120.52  3.000
 XVY  C05   C06  C01   120.64  3.000
 XVY  H111  C11  H112  107.18  3.000
 XVY  H111  C11  N10   108.67  3.000
 XVY  H112  C11  N10   109.23  3.000
 XVY  H111  C11  C37   107.98  3.000
 XVY  H112  C11  C37   109.70  3.000
 XVY  N10   C11  C37   113.85  3.000
 XVY  H121  C12  H122  105.99  3.000
 XVY  H121  C12  N10   108.36  3.000
 XVY  H122  C12  N10   111.26  3.000
 XVY  H121  C12  C13   108.01  3.000
 XVY  H122  C12  C13   109.40  3.000
 XVY  N10   C12  C13   113.48  3.000
 XVY  H231  C23  C25   111.63  3.000
 XVY  H231  C23  C24   111.23  3.000
 XVY  C25   C23  C24   102.90  3.000
 XVY  H231  C23  C20   108.64  3.000
 XVY  C25   C23  C20   117.90  3.000
 XVY  C24   C23  C20   104.10  3.000
 XVY  H251  C25  H252  106.84  3.000
 XVY  H251  C25  C23   114.93  3.000
 XVY  H252  C25  C23   109.43  3.000
 XVY  H251  C25  C26   112.98  3.000
 XVY  H252  C25  C26   109.80  3.000
 XVY  C23   C25  C26   102.79  3.000
 XVY  C34   C29  C30   117.45  3.000
 XVY  C34   C29  C28   121.23  3.000
 XVY  C30   C29  C28   121.30  3.000
 XVY  H301  C30  C31   118.45  3.000
 XVY  H301  C30  C29   119.52  3.000
 XVY  C31   C30  C29   122.03  3.000
 XVY  H311  C31  C32   121.87  3.000
 XVY  H311  C31  C30   118.68  3.000
 XVY  C32   C31  C30   119.45  3.000
 XVY  O35   C32  C33   115.87  3.000
 XVY  O35   C32  C31   124.71  3.000
 XVY  C33   C32  C31   119.42  3.000
 XVY  H331  C33  C34   120.38  3.000
 XVY  H331  C33  C32   119.49  3.000
 XVY  C34   C33  C32   120.13  3.000
 XVY  H341  C34  C33   118.71  3.000
 XVY  H341  C34  C29   119.82  3.000
 XVY  C33   C34  C29   121.46  3.000
 XVY  H371  C37  C39   105.71  3.000
 XVY  H371  C37  C38   108.20  3.000
 XVY  C39   C37  C38   113.60  3.000
 XVY  H371  C37  C11   108.47  3.000
 XVY  C38   C37  C11   111.26  3.000
 XVY  C39   C37  C11   109.33  3.000
 XVY  H381  C38  H382  105.61  3.000
 XVY  H381  C38  C37   109.63  3.000
 XVY  H382  C38  C37   108.87  3.000
 XVY  H381  C38  C36   110.00  3.000
 XVY  H382  C38  C36   108.57  3.000
 XVY  C37   C38  C36   113.82  3.000
 XVY  H391  C39  H392  105.47  3.000
 XVY  H391  C39  C40   109.26  3.000
 XVY  H392  C39  C40   108.95  3.000
 XVY  H391  C39  C37   108.37  3.000
 XVY  H392  C39  C37   108.57  3.000
 XVY  C40   C39  C37   115.72  3.000
 XVY  H401  C40  H403  107.56  3.000
 XVY  H401  C40  H402  107.10  3.000
 XVY  H403  C40  H402  107.21  3.000
 XVY  H401  C40  C39   112.41  3.000
 XVY  H403  C40  C39   111.94  3.000
 XVY  H402  C40  C39   110.36  3.000
 XVY  H461  C46  H462  107.64  3.000
 XVY  H461  C46  O44   105.18  3.000
 XVY  H462  C46  O44   109.98  3.000
 XVY  H461  C46  C48   110.51  3.000
 XVY  H462  C46  C48   110.91  3.000
 XVY  O44   C46  C48   112.36  3.000
 XVY  H472  C47  H471  108.04  3.000
 XVY  H472  C47  O45   109.38  3.000
 XVY  H471  C47  O45   109.76  3.000
 XVY  H472  C47  C49   110.74  3.000
 XVY  H471  C47  C49   110.68  3.000
 XVY  O45   C47  C49   108.22  3.000
 XVY  H483  C48  H481  108.62  3.000
 XVY  H483  C48  H482  107.99  3.000
 XVY  H481  C48  H482  107.34  3.000
 XVY  H483  C48  C46   111.44  3.000
 XVY  H481  C48  C46   112.17  3.000
 XVY  H482  C48  C46   109.12  3.000
 XVY  H493  C49  H491  108.62  3.000
 XVY  H493  C49  H492  108.05  3.000
 XVY  H491  C49  H492  107.95  3.000
 XVY  H493  C49  C47   111.41  3.000
 XVY  H491  C49  C47   111.40  3.000
 XVY  H492  C49  C47   109.29  3.000
 XVY  S07   N10  C12   116.70  3.000
 XVY  S07   N10  C11   116.00  3.000
 XVY  C12   N10  C11   115.67  3.000
 XVY  H161  N16  C17   117.66  3.000
 XVY  H161  N16  C15   118.23  3.000
 XVY  C17   N16  C15   123.28  3.000
 XVY  H141  O14  C13   109.22  3.000
 XVY  C20   O19  C17   118.04  3.000
 XVY  C24   O22  C21   108.05  3.000
 XVY  C26   O27  C24   109.17  3.000
 XVY  C42   O35  C32   119.04  3.000
 XVY  P43   O44  C46   122.50  3.000
 XVY  P43   O45  C47   122.30  3.000
 XVY  H511  O51  C41   108.31  3.000
 XVY  O50   P43  O45   117.41  3.000
 XVY  O45   P43  O44   101.48  3.000
 XVY  O50   P43  O44   115.43  3.000
 XVY  O45   P43  C42   100.08  3.000
 XVY  O50   P43  C42   112.81  3.000
 XVY  O44   P43  C42   107.94  3.000
 XVY  O09   S07  O08   118.94  3.000
 XVY  O08   S07  N10   107.51  3.000
 XVY  O09   S07  N10   107.59  3.000
 XVY  O08   S07  C04   108.63  3.000
 XVY  O09   S07  C04   107.81  3.000
 XVY  N10   S07  C04   105.59  3.000
 XVY  H411  C41  H412  106.16  3.000
 XVY  H411  C41  O51   111.81  3.000
 XVY  H412  C41  O51   111.92  3.000
 XVY  H411  C41  C01   108.13  3.000
 XVY  H412  C41  C01   108.30  3.000
 XVY  O51   C41  C01   110.33  3.000
 XVY  H363  C36  H361  107.60  3.000
 XVY  H363  C36  H362  107.50  3.000
 XVY  H361  C36  H362  107.39  3.000
 XVY  H363  C36  C38   110.94  3.000
 XVY  H361  C36  C38   112.33  3.000
 XVY  H362  C36  C38   110.87  3.000
 XVY  H421  C42  H422  107.14  3.000
 XVY  H421  C42  P43   109.46  3.000
 XVY  H422  C42  P43   106.53  3.000
 XVY  H421  C42  O35   112.12  3.000
 XVY  H422  C42  O35   112.91  3.000
 XVY  P43   C42  O35   108.50  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
 XVY  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 XVY  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 XVY  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 XVY  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 XVY  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 XVY  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 XVY  CONST_07  C32   C31  C30  C29     0.00   0.0  0
 XVY  CONST_08  C32   C33  C34  C29     0.00   0.0  0
 XVY  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 XVY  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 XVY  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 XVY  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 XVY  CONST_13  C31   C30  C29  C28   180.00   0.0  0
 XVY  CONST_14  C33   C34  C29  C28   180.00   0.0  0
 XVY  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 XVY  CONST_16  C41   C01  C02  C03   180.00   0.0  0
 XVY  CONST_17  C41   C01  C06  C05   180.00   0.0  0
 XVY  CONST_18  S07   C04  C05  C06   180.00   0.0  0
 XVY  CONST_19  O35   C32  C31  C30   180.00   0.0  0
 XVY  CONST_20  O35   C32  C33  C34   180.00   0.0  0
 XVY  CONST_21  H031  C03  C02  C01   180.00   0.0  0
 XVY  CONST_22  H051  C05  C06  C01   180.00   0.0  0
 XVY  CONST_23  H061  C06  C01  C02   180.00   0.0  0
 XVY  CONST_24  H051  C05  C04  C03   180.00   0.0  0
 XVY  CONST_25  H021  C02  C03  C04   180.00   0.0  0
 XVY  CONST_26  H061  C06  C05  C04   180.00   0.0  0
 XVY  CONST_27  H031  C03  C04  C05   180.00   0.0  0
 XVY  CONST_28  H021  C02  C01  C06   180.00   0.0  0
 XVY  CONST_29  H311  C31  C30  C29   180.00   0.0  0
 XVY  CONST_30  H331  C33  C34  C29   180.00   0.0  0
 XVY  CONST_31  H341  C34  C29  C30   180.00   0.0  0
 XVY  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 XVY  CONST_33  H301  C30  C31  C32   180.00   0.0  0
 XVY  CONST_34  H341  C34  C33  C32   180.00   0.0  0
 XVY  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 XVY  CONST_36  H301  C30  C29  C34   180.00   0.0  0
 XVY  Var_01    C24   O22  C21  C20    38.27  30.0  1
 XVY  Var_02    C25   C26  O27  C24    34.49  30.0  1
 XVY  Var_03    O27   C26  C25  C23   -34.87  30.0  1
 XVY  Var_04    H212  C21  O22  C24   160.75  30.0  1
 XVY  Var_05    H211  C21  O22  C24   -79.82  30.0  1
 XVY  Var_06    H262  C26  O27  C24   155.49  30.0  1
 XVY  Var_07    H261  C26  O27  C24   -86.32  30.0  1
 XVY  Var_08    H262  C26  C25  C23  -152.09  30.0  1
 XVY  Var_09    H261  C26  C25  C23    85.70  30.0  1
 XVY  Var_10    H252  C25  C26  O27    81.51  30.0  1
 XVY  Var_11    H251  C25  C26  O27  -159.33  30.0  1
 XVY  Var_12    C30   C29  C28  C15   116.29  30.0  2
 XVY  Var_13    C34   C29  C28  C15   -62.29  30.0  2
 XVY  Var_14    O51   C41  C01  C02   172.28  30.0  2
 XVY  Var_15    N10   S07  C04  C03   -91.48  30.0  2
 XVY  Var_16    O09   S07  C04  C03    23.31  30.0  2
 XVY  Var_17    O08   S07  C04  C03   153.45  30.0  2
 XVY  Var_18    N10   S07  C04  C05    84.52  30.0  2
 XVY  Var_19    O09   S07  C04  C05  -160.69  30.0  2
 XVY  Var_20    O08   S07  C04  C05   -30.55  30.0  2
 XVY  Var_21    O51   C41  C01  C06    -8.47  30.0  2
 XVY  Var_22    C42   O35  C32  C31    -4.70  30.0  2
 XVY  Var_23    C42   O35  C32  C33   174.58  30.0  2
 XVY  Var_24    H412  C41  C01  C02    49.47  30.0  2
 XVY  Var_25    H411  C41  C01  C02   -65.15  30.0  2
 XVY  Var_26    H412  C41  C01  C06  -131.27  30.0  2
 XVY  Var_27    H411  C41  C01  C06   114.10  30.0  2
 XVY  Var_28    H282  C28  C29  C30    -5.43  30.0  3
 XVY  Var_29    H281  C28  C29  C30  -122.21  30.0  3
 XVY  Var_30    H282  C28  C29  C34   175.98  30.0  3
 XVY  Var_31    H281  C28  C29  C34    59.21  30.0  3
 XVY  Var_32    N16   C17  O19  C20   178.22  30.0  1
 XVY  Var_33    O18   C17  O19  C20    -2.46  30.0  1
 XVY  Var_34    C11   N10  S07  C04   -72.28  30.0  2
 XVY  Var_35    C12   N10  S07  C04    69.43  30.0  2
 XVY  Var_36    P43   C42  O35  C32  -159.76  30.0  3
 XVY  Var_37    H422  C42  O35  C32   -41.92  30.0  3
 XVY  Var_38    H421  C42  O35  C32    79.23  30.0  3
 XVY  Var_39    C11   N10  C12  C13   -95.81  30.0  3
 XVY  Var_40    S07   N10  C12  C13   122.37  30.0  3
 XVY  Var_41    O19   C17  N16  C15  -176.26  30.0  2
 XVY  Var_42    O18   C17  N16  C15     4.44  30.0  2
 XVY  Var_43    C40   C39  C37  C11   -68.93  30.0  2
 XVY  Var_44    C36   C38  C37  C11  -176.70  30.0  3
 XVY  Var_45    O09   S07  N10  C11   172.79  30.0  3
 XVY  Var_46    O08   S07  N10  C11    43.56  30.0  3
 XVY  Var_47    C37   C11  N10  C12    78.22  30.0  1
 XVY  Var_48    O09   S07  N10  C12   -45.51  30.0  3
 XVY  Var_49    O08   S07  N10  C12  -174.74  30.0  3
 XVY  Var_50    C39   C37  C38  C36    59.41  30.0  2
 XVY  Var_51    S07   N10  C11  C37  -139.68  30.0  3
 XVY  Var_52    C40   C39  C37  C38    56.00  30.0  2
 XVY  Var_53    N10   C11  C37  C38    58.21  30.0  2
 XVY  Var_54    N10   C11  C37  C39  -175.51  30.0  2
 XVY  Var_55    C46   O44  P43  C42   -91.20  30.0  3
 XVY  Var_56    C47   O45  P43  C42  -178.76  30.0  3
 XVY  Var_57    O50   P43  O44  C46    36.04  30.0  1
 XVY  Var_58    O45   P43  O44  C46   164.12  30.0  1
 XVY  Var_59    O44   P43  O45  C47   -67.95  30.0  1
 XVY  Var_60    O50   P43  O45  C47    58.84  30.0  1
 XVY  Var_61    P43   O44  C46  C48    78.97  30.0  3
 XVY  Var_62    P43   O45  C47  C49  -170.06  30.0  1
 XVY  Var_63    O44   P43  C42  O35   -39.38  30.0  3
 XVY  Var_64    O50   P43  C42  O35  -168.12  30.0  3
 XVY  Var_65    O45   P43  C42  O35    66.28  30.0  3
 XVY  Var_66    H392  C39  C37  C11   168.23  30.0  2
 XVY  Var_67    H391  C39  C37  C11    54.14  30.0  2
 XVY  Var_68    H382  C38  C37  C11   -55.44  30.0  3
 XVY  Var_69    H381  C38  C37  C11    59.64  30.0  3
 XVY  Var_70    H122  C12  N10  C11   140.30  30.0  2
 XVY  Var_71    H121  C12  N10  C11    24.15  30.0  2
 XVY  Var_72    H112  C11  N10  C12   -44.78  30.0  1
 XVY  Var_73    H111  C11  N10  C12  -161.40  30.0  1
 XVY  Var_74    H371  C37  C38  C36   -57.63  30.0  2
 XVY  Var_75    H402  C40  C39  C37   178.23  30.0  3
 XVY  Var_76    H403  C40  C39  C37   -62.45  30.0  3
 XVY  Var_77    H401  C40  C39  C37    58.74  30.0  3
 XVY  Var_78    H362  C36  C38  C37   174.22  30.0  3
 XVY  Var_79    H361  C36  C38  C37   -65.62  30.0  3
 XVY  Var_80    H363  C36  C38  C37    54.85  30.0  3
 XVY  Var_81    H392  C39  C37  C38   -66.84  30.0  2
 XVY  Var_82    H391  C39  C37  C38   179.08  30.0  2
 XVY  Var_83    H112  C11  C37  C38  -179.05  30.0  2
 XVY  Var_84    H111  C11  C37  C38   -62.56  30.0  2
 XVY  Var_85    H112  C11  C37  C39   -52.76  30.0  2
 XVY  Var_86    H111  C11  C37  C39    63.72  30.0  2
 XVY  Var_87    H382  C38  C37  C39  -179.33  30.0  3
 XVY  Var_88    H381  C38  C37  C39   -64.25  30.0  3
 XVY  Var_89    H371  C37  C39  C40   174.48  30.0  3
 XVY  Var_90    H371  C37  C11  N10   -60.69  30.0  3
 XVY  Var_91    H161  N16  C17  O18   173.81  30.0  2
 XVY  Var_92    H161  N16  C17  O19    -6.89  30.0  2
 XVY  Var_93    H422  C42  P43  O44  -161.22  30.0  1
 XVY  Var_94    H421  C42  P43  O44    83.25  30.0  1
 XVY  Var_95    H482  C48  C46  O44   173.49  30.0  3
 XVY  Var_96    H481  C48  C46  O44   -67.70  30.0  3
 XVY  Var_97    H483  C48  C46  O44    54.33  30.0  3
 XVY  Var_98    H422  C42  P43  O45   -55.55  30.0  1
 XVY  Var_99    H421  C42  P43  O45  -171.08  30.0  1
 XVY  Var_100   H492  C49  C47  O45  -179.86  30.0  3
 XVY  Var_101   H491  C49  C47  O45   -60.66  30.0  3
 XVY  Var_102   H493  C49  C47  O45    60.81  30.0  3
 XVY  Var_103   H422  C42  P43  O50    70.04  30.0  1
 XVY  Var_104   H421  C42  P43  O50   -45.49  30.0  1
 XVY  Var_105   H462  C46  O44  P43   -45.10  30.0  1
 XVY  Var_106   H461  C46  O44  P43  -160.75  30.0  1
 XVY  Var_107   H471  C47  O45  P43   -49.17  30.0  3
 XVY  Var_108   H472  C47  O45  P43    69.21  30.0  3
 XVY  Var_109   H112  C11  N10  S07    97.32  30.0  1
 XVY  Var_110   H111  C11  N10  S07   -19.30  30.0  1
 XVY  Var_111   H122  C12  N10  S07    -1.52  30.0  2
 XVY  Var_112   H121  C12  N10  S07  -117.67  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 XVY  chir_01  C13  O14  C12  C15  positiv
 XVY  chir_02  C15  N16  C28  C13  negativ
 XVY  chir_03  C20  O19  C21  C23  negativ
 XVY  chir_04  C24  O22  O27  C23  negativ
 XVY  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
 XVY  plan-1  C01   0.020
 XVY  plan-1  C02   0.020
 XVY  plan-1  C03   0.020
 XVY  plan-1  C04   0.020
 XVY  plan-1  C05   0.020
 XVY  plan-1  C06   0.020
 XVY  plan-1  S07   0.020
 XVY  plan-1  H021  0.020
 XVY  plan-1  H031  0.020
 XVY  plan-1  H051  0.020
 XVY  plan-1  H061  0.020
 XVY  plan-1  C41   0.020
 XVY  plan-2  C28   0.020
 XVY  plan-2  C29   0.020
 XVY  plan-2  C30   0.020
 XVY  plan-2  C31   0.020
 XVY  plan-2  C32   0.020
 XVY  plan-2  C33   0.020
 XVY  plan-2  C34   0.020
 XVY  plan-2  O35   0.020
 XVY  plan-2  H301  0.020
 XVY  plan-2  H311  0.020
 XVY  plan-2  H331  0.020
 XVY  plan-2  H341  0.020
 XVY  plan-3  C17   0.020
 XVY  plan-3  N16   0.020
 XVY  plan-3  O18   0.020
 XVY  plan-3  O19   0.020

