# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 12:41:43 2022
#   Inital geometry file: a 229 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]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(C[C@@H](C)CC)[S](=O)(=O)c4ccc5OCOc5c4)cc1)OCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 XVM  XVM  "diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate"  ligand  100  51  .  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_XVM
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
 XVM  C13   C  CH1   0   0.050  71.9152  57.7320  15.0330
 XVM  C15   C  CH1   0  -0.099  71.6528  58.2564  16.4548
 XVM  C17   C  C     0   0.757  73.5795  58.8408  17.8774
 XVM  C20   C  CH1   0   0.011  75.4315  59.7493  19.0710
 XVM  C21   C  CH2   0  -0.198  76.6242  60.5634  18.6049
 XVM  C24   C  CH1   0   0.329  75.6994  61.8688  20.2312
 XVM  C26   C  CH2   0  -0.189  73.4338  62.1574  20.0435
 XVM  C28   C  CH2   0  -0.526  70.3277  59.0144  16.6063
 XVM  C01   C  CR56  0   0.322  67.2105  52.7561  13.3965
 XVM  C02   C  CR56  0   0.321  68.2764  52.0236  13.9050
 XVM  C03   C  CR16  0  -0.337  69.1716  52.5573  14.7921
 XVM  C04   C  CR6   0  -0.193  68.9567  53.8976  15.1517
 XVM  C05   C  CR16  0  -0.256  67.8947  54.6360  14.6531
 XVM  C06   C  CR16  0  -0.330  66.9920  54.0644  13.7525
 XVM  C11   C  CH2   0  -0.293  72.1901  54.3693  14.6441
 XVM  C12   C  CH2   0  -0.349  71.0236  56.5630  14.6082
 XVM  C23   C  CH1   0  -0.419  75.0711  60.4612  20.3829
 XVM  C25   C  CH2   0  -0.470  73.5997  60.7692  20.6479
 XVM  C29   C  CR6   0   0.122  70.0885  59.4356  18.0301
 XVM  C30   C  CR16  0  -0.291  69.6926  58.5069  18.9937
 XVM  C31   C  CR16  0  -0.325  69.5111  58.8699  20.3150
 XVM  C32   C  CR6   0   0.367  69.7234  60.1888  20.7106
 XVM  C33   C  CR16  0  -0.351  70.1054  61.1336  19.7679
 XVM  C34   C  CR16  0  -0.308  70.2870  60.7463  18.4433
 XVM  C37   C  CH3   0  -0.677  74.5297  52.2754  14.5165
 XVM  C38   C  CH1   0  -0.251  73.6753  54.7116  14.7464
 XVM  C39   C  CH2   0  -0.420  74.4983  53.6907  13.9488
 XVM  C40   C  CH3   0  -0.672  74.1310  54.8205  16.1956
 XVM  C42   C  CH2   0  -0.488  70.0928  61.6254  22.5618
 XVM  C46   C  CH2   0  -0.189  67.5149  62.4340  24.8701
 XVM  C47   C  CH2   0  -0.186  70.6165  59.5793  26.0181
 XVM  C48   C  CH3   0  -0.675  67.3928  62.8159  26.3264
 XVM  C49   C  CH3   0  -0.672  69.6518  58.4267  26.1621
 XVM  C51   C  CH2   0   0.066  67.2083  50.7590  12.4264
 XVM  N10   N  N     0  -0.562  71.3126  55.3251  15.3324
 XVM  N16   N  NH1   0  -0.665  72.7420  59.1204  16.8639
 XVM  O08   O  OS    0  -0.641  69.4201  55.7697  16.9115
 XVM  O09   O  OS    0  -0.643  70.7105  53.6196  17.0597
 XVM  O14   O  OH1   0  -0.666  71.7221  58.7290  14.0535
 XVM  O18   O  O     0  -0.509  73.6016  57.8095  18.5177
 XVM  O19   O  O2    0  -0.493  74.4129  59.8721  18.0821
 XVM  O22   O  O2    0  -0.496  76.3250  61.8935  18.9681
 XVM  O27   O  O2    0  -0.490  74.6775  62.8035  20.2911
 XVM  O35   O  O     0  -0.476  68.2297  50.7667  13.4145
 XVM  O36   O  O2    0  -0.477  69.5245  60.4582  22.0247
 XVM  O41   O  O     0  -0.471  66.4819  51.9748  12.5786
 XVM  O44   O  O2    0  -0.591  68.4048  61.3171  24.6942
 XVM  O45   O  O2    0  -0.582  70.5753  60.1071  24.6773
 XVM  O50   O  O     0  -0.693  70.5855  62.7060  25.0453
 XVM  P43   P  P     0   1.391  69.9598  61.5431  24.3725
 XVM  S07   S  S     0   1.364  70.1074  54.6689  16.2548
 XVM  H131  H  HCH1  0   0.239  72.9548  57.3830  15.0228
 XVM  H151  H  HCH1  0   0.263  71.6539  57.3982  17.1278
 XVM  H201  H  HCH1  0   0.268  75.6827  58.7008  19.2247
 XVM  H211  H  HCH2  0   0.252  76.7941  60.5109  17.5289
 XVM  H212  H  HCH2  0   0.222  77.5277  60.2012  19.1117
 XVM  H241  H  HCH1  0   0.219  76.4298  62.1155  21.0103
 XVM  H262  H  HCH2  0   0.235  72.6479  62.7462  20.5172
 XVM  H261  H  HCH2  0   0.216  73.2160  62.1081  18.9718
 XVM  H282  H  HCH2  0   0.248  70.3386  59.8941  15.9586
 XVM  H281  H  HCH2  0   0.258  69.5074  58.3834  16.2616
 XVM  H031  H  HCR6  0   0.300  69.9838  51.9708  15.1988
 XVM  H051  H  HCR6  0   0.287  67.7413  55.6606  14.9619
 XVM  H061  H  HCR6  0   0.287  66.1550  54.6302  13.3675
 XVM  H112  H  HCH2  0   0.250  71.8928  54.3056  13.5915
 XVM  H111  H  HCH2  0   0.261  72.0411  53.3801  15.0743
 XVM  H121  H  HCH2  0   0.273  69.9724  56.8399  14.7024
 XVM  H122  H  HCH2  0   0.270  71.1929  56.3810  13.5437
 XVM  H231  H  HCH1  0   0.288  75.5246  59.9136  21.2094
 XVM  H251  H  HCH2  0   0.256  73.4275  60.8094  21.7251
 XVM  H252  H  HCH2  0   0.256  72.9009  60.0402  20.2417
 XVM  H301  H  HCR6  0   0.261  69.5281  57.4764  18.7063
 XVM  H311  H  HCR6  0   0.258  69.2090  58.1339  21.0498
 XVM  H331  H  HCR6  0   0.278  70.2672  62.1688  20.0391
 XVM  H341  H  HCR6  0   0.249  70.5919  61.4947  17.7212
 XVM  H373  H  HCH3  0   0.233  75.1218  51.6234  13.8738
 XVM  H372  H  HCH3  0   0.225  74.9805  52.2465  15.5087
 XVM  H371  H  HCH3  0   0.221  73.5359  51.8321  14.5929
 XVM  H381  H  HCH1  0   0.237  73.8425  55.6776  14.2587
 XVM  H392  H  HCH2  0   0.229  75.5234  54.0646  13.8812
 XVM  H391  H  HCH2  0   0.224  74.1227  53.6607  12.9215
 XVM  H401  H  HCH3  0   0.239  73.6496  55.6518  16.7090
 XVM  H402  H  HCH3  0   0.220  73.9012  53.9140  16.7584
 XVM  H403  H  HCH3  0   0.226  75.2091  54.9806  16.2507
 XVM  H422  H  HCH2  0   0.279  71.1509  61.7335  22.2966
 XVM  H421  H  HCH2  0   0.274  69.5810  62.5371  22.2288
 XVM  H462  H  HCH2  0   0.246  66.5540  62.1091  24.4724
 XVM  H461  H  HCH2  0   0.231  67.8410  63.2886  24.2710
 XVM  H472  H  HCH2  0   0.247  71.6425  59.2526  26.1864
 XVM  H471  H  HCH2  0   0.232  70.4013  60.3600  26.7519
 XVM  H481  H  HCH3  0   0.236  66.6579  63.6146  26.4308
 XVM  H483  H  HCH3  0   0.234  67.0570  61.9721  26.9293
 XVM  H482  H  HCH3  0   0.235  68.3394  63.1762  26.7265
 XVM  H491  H  HCH3  0   0.236  69.7460  58.0013  27.1614
 XVM  H492  H  HCH3  0   0.235  68.6200  58.7500  26.0302
 XVM  H493  H  HCH3  0   0.236  69.8658  57.6380  25.4410
 XVM  H512  H  HCH2  0   0.252  66.5435  49.9107  12.5872
 XVM  H511  H  HCH2  0   0.242  67.6546  50.7183  11.4279
 XVM  H161  H  HNH1  0   0.398  72.7822  60.0481  16.4680
 XVM  H141  H  HOH1  0   0.455  72.4611  59.3439  14.0827

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
 XVM  C51  O41   single    1.424  0.020  1.424
 XVM  C51  O35   single    1.421  0.020  1.421
 XVM  O41  C01   single    1.345  0.020  1.345
 XVM  C01  C06   aromatic  1.373  0.020  1.373
 XVM  C01  C02   aromatic  1.390  0.020  1.390
 XVM  C06  C05   aromatic  1.397  0.020  1.397
 XVM  O35  C02   single    1.350  0.020  1.350
 XVM  C39  C37   single    1.525  0.020  1.525
 XVM  C39  C38   single    1.535  0.020  1.535
 XVM  C02  C03   aromatic  1.369  0.020  1.369
 XVM  O14  C13   single    1.411  0.020  1.411
 XVM  C05  C04   aromatic  1.386  0.020  1.386
 XVM  C11  C38   single    1.527  0.020  1.527
 XVM  C11  N10   single    1.469  0.020  1.469
 XVM  C12  C13   single    1.530  0.020  1.530
 XVM  C12  N10   single    1.463  0.020  1.463
 XVM  C38  C40   single    1.523  0.020  1.523
 XVM  C03  C04   aromatic  1.404  0.020  1.404
 XVM  C04  S07   single    1.771  0.020  1.771
 XVM  C13  C15   single    1.538  0.020  1.538
 XVM  N10  S07   single    1.654  0.020  1.654
 XVM  S07  O08   double    1.454  0.020  1.454
 XVM  S07  O09   double    1.454  0.020  1.454
 XVM  C15  C28   single    1.534  0.020  1.534
 XVM  C15  N16   single    1.449  0.020  1.449
 XVM  C28  C29   single    1.504  0.020  1.504
 XVM  N16  C17   single    1.344  0.020  1.344
 XVM  C29  C34   aromatic  1.389  0.020  1.389
 XVM  C29  C30   aromatic  1.396  0.020  1.396
 XVM  C17  O19   single    1.342  0.020  1.342
 XVM  C17  O18   double    1.214  0.020  1.214
 XVM  C34  C33   aromatic  1.392  0.020  1.392
 XVM  O19  C20   single    1.425  0.020  1.425
 XVM  C30  C31   aromatic  1.382  0.020  1.382
 XVM  O22  C21   single    1.411  0.020  1.411
 XVM  O22  C24   single    1.410  0.020  1.410
 XVM  C21  C20   single    1.517  0.020  1.517
 XVM  O27  C26   single    1.423  0.020  1.423
 XVM  O27  C24   single    1.386  0.020  1.386
 XVM  C20  C23   single    1.535  0.020  1.535
 XVM  C33  C32   aromatic  1.388  0.020  1.388
 XVM  C26  C25   single    1.523  0.020  1.523
 XVM  C24  C23   single    1.549  0.020  1.549
 XVM  C31  C32   aromatic  1.393  0.020  1.393
 XVM  C23  C25   single    1.526  0.020  1.526
 XVM  C32  O36   single    1.356  0.020  1.356
 XVM  O36  C42   single    1.405  0.020  1.405
 XVM  C42  P43   single    1.817  0.020  1.817
 XVM  C48  C46   single    1.510  0.020  1.510
 XVM  C46  O44   single    1.439  0.020  1.439
 XVM  P43  O44   single    1.604  0.020  1.604
 XVM  P43  O45   single    1.592  0.020  1.592
 XVM  P43  O50   double    1.482  0.020  1.482
 XVM  O45  C47   single    1.442  0.020  1.442
 XVM  C47  C49   single    1.510  0.020  1.510
 XVM  C13  H131  single    0.970  0.020  1.090
 XVM  C15  H151  single    0.970  0.020  1.090
 XVM  C20  H201  single    0.970  0.020  1.090
 XVM  C21  H211  single    0.970  0.020  1.090
 XVM  C21  H212  single    0.970  0.020  1.090
 XVM  C24  H241  single    0.970  0.020  1.090
 XVM  C26  H262  single    0.970  0.020  1.090
 XVM  C26  H261  single    0.970  0.020  1.090
 XVM  C28  H282  single    0.970  0.020  1.090
 XVM  C28  H281  single    0.970  0.020  1.090
 XVM  C03  H031  single    0.930  0.020  1.080
 XVM  C05  H051  single    0.930  0.020  1.080
 XVM  C06  H061  single    0.930  0.020  1.080
 XVM  C11  H112  single    0.970  0.020  1.090
 XVM  C11  H111  single    0.970  0.020  1.090
 XVM  C12  H121  single    0.970  0.020  1.090
 XVM  C12  H122  single    0.970  0.020  1.090
 XVM  C23  H231  single    0.970  0.020  1.090
 XVM  C25  H251  single    0.970  0.020  1.090
 XVM  C25  H252  single    0.970  0.020  1.090
 XVM  C30  H301  single    0.930  0.020  1.080
 XVM  C31  H311  single    0.930  0.020  1.080
 XVM  C33  H331  single    0.930  0.020  1.080
 XVM  C34  H341  single    0.930  0.020  1.080
 XVM  C37  H373  single    0.970  0.020  1.090
 XVM  C37  H372  single    0.970  0.020  1.090
 XVM  C37  H371  single    0.970  0.020  1.090
 XVM  C38  H381  single    0.970  0.020  1.090
 XVM  C39  H392  single    0.970  0.020  1.090
 XVM  C39  H391  single    0.970  0.020  1.090
 XVM  C40  H401  single    0.970  0.020  1.090
 XVM  C40  H402  single    0.970  0.020  1.090
 XVM  C40  H403  single    0.970  0.020  1.090
 XVM  C42  H422  single    0.970  0.020  1.090
 XVM  C42  H421  single    0.970  0.020  1.090
 XVM  C46  H462  single    0.970  0.020  1.090
 XVM  C46  H461  single    0.970  0.020  1.090
 XVM  C47  H472  single    0.970  0.020  1.090
 XVM  C47  H471  single    0.970  0.020  1.090
 XVM  C48  H481  single    0.970  0.020  1.090
 XVM  C48  H483  single    0.970  0.020  1.090
 XVM  C48  H482  single    0.970  0.020  1.090
 XVM  C49  H491  single    0.970  0.020  1.090
 XVM  C49  H492  single    0.970  0.020  1.090
 XVM  C49  H493  single    0.970  0.020  1.090
 XVM  C51  H512  single    0.970  0.020  1.090
 XVM  C51  H511  single    0.970  0.020  1.090
 XVM  N16  H161  single    0.860  0.020  1.020
 XVM  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
 XVM  H131  C13  O14   110.37  3.000
 XVM  H131  C13  C12   107.85  3.000
 XVM  O14   C13  C12   105.50  3.000
 XVM  H131  C13  C15   106.19  3.000
 XVM  C12   C13  C15   114.69  3.000
 XVM  O14   C13  C15   112.18  3.000
 XVM  H151  C15  N16   107.11  3.000
 XVM  H151  C15  C28   109.19  3.000
 XVM  N16   C15  C28   109.07  3.000
 XVM  H151  C15  C13   107.58  3.000
 XVM  N16   C15  C13   109.64  3.000
 XVM  C28   C15  C13   114.02  3.000
 XVM  O19   C17  O18   124.14  3.000
 XVM  O18   C17  N16   125.85  3.000
 XVM  O19   C17  N16   110.01  3.000
 XVM  H201  C20  O19   110.23  3.000
 XVM  H201  C20  C23   112.33  3.000
 XVM  O19   C20  C23   112.66  3.000
 XVM  H201  C20  C21   112.24  3.000
 XVM  C23   C20  C21   101.43  3.000
 XVM  O19   C20  C21   107.61  3.000
 XVM  H212  C21  H211  108.14  3.000
 XVM  H212  C21  O22   111.52  3.000
 XVM  H211  C21  O22   109.42  3.000
 XVM  H212  C21  C20   109.16  3.000
 XVM  H211  C21  C20   113.56  3.000
 XVM  O22   C21  C20   105.07  3.000
 XVM  H241  C24  O27   107.99  3.000
 XVM  H241  C24  O22   109.70  3.000
 XVM  O27   C24  O22   110.74  3.000
 XVM  H241  C24  C23   113.90  3.000
 XVM  O27   C24  C23   108.03  3.000
 XVM  O22   C24  C23   106.48  3.000
 XVM  H261  C26  H262  107.84  3.000
 XVM  H261  C26  O27   111.38  3.000
 XVM  H262  C26  O27   108.01  3.000
 XVM  H261  C26  C25   111.66  3.000
 XVM  H262  C26  C25   113.48  3.000
 XVM  O27   C26  C25   104.45  3.000
 XVM  H281  C28  H282  106.62  3.000
 XVM  H281  C28  C29   109.97  3.000
 XVM  H282  C28  C29   109.71  3.000
 XVM  H281  C28  C15   109.42  3.000
 XVM  H282  C28  C15   109.31  3.000
 XVM  C29   C28  C15   111.67  3.000
 XVM  O41   C01  C06   128.65  3.000
 XVM  C06   C01  C02   121.96  3.000
 XVM  O41   C01  C02   109.37  3.000
 XVM  O35   C02  C03   128.40  3.000
 XVM  C03   C02  C01   122.23  3.000
 XVM  O35   C02  C01   109.34  3.000
 XVM  H031  C03  C04   122.44  3.000
 XVM  H031  C03  C02   121.57  3.000
 XVM  C04   C03  C02   115.98  3.000
 XVM  S07   C04  C05   119.34  3.000
 XVM  S07   C04  C03   118.41  3.000
 XVM  C05   C04  C03   122.24  3.000
 XVM  H051  C05  C06   118.69  3.000
 XVM  H051  C05  C04   120.71  3.000
 XVM  C06   C05  C04   120.59  3.000
 XVM  H061  C06  C05   121.04  3.000
 XVM  H061  C06  C01   121.96  3.000
 XVM  C05   C06  C01   116.99  3.000
 XVM  H111  C11  H112  106.83  3.000
 XVM  H111  C11  N10   108.92  3.000
 XVM  H112  C11  N10   109.02  3.000
 XVM  H111  C11  C38   108.07  3.000
 XVM  H112  C11  C38   109.95  3.000
 XVM  N10   C11  C38   113.81  3.000
 XVM  H122  C12  H121  106.00  3.000
 XVM  H122  C12  N10   108.09  3.000
 XVM  H121  C12  N10   111.24  3.000
 XVM  H122  C12  C13   107.90  3.000
 XVM  H121  C12  C13   110.09  3.000
 XVM  N10   C12  C13   113.19  3.000
 XVM  H231  C23  C25   111.76  3.000
 XVM  H231  C23  C24   111.22  3.000
 XVM  C25   C23  C24   102.98  3.000
 XVM  H231  C23  C20   108.49  3.000
 XVM  C25   C23  C20   117.91  3.000
 XVM  C24   C23  C20   104.03  3.000
 XVM  H252  C25  H251  106.95  3.000
 XVM  H252  C25  C23   114.77  3.000
 XVM  H251  C25  C23   109.32  3.000
 XVM  H252  C25  C26   113.10  3.000
 XVM  H251  C25  C26   109.93  3.000
 XVM  C23   C25  C26   102.71  3.000
 XVM  C34   C29  C30   117.59  3.000
 XVM  C30   C29  C28   120.82  3.000
 XVM  C34   C29  C28   121.56  3.000
 XVM  H301  C30  C31   118.93  3.000
 XVM  H301  C30  C29   119.56  3.000
 XVM  C31   C30  C29   121.50  3.000
 XVM  H311  C31  C32   119.55  3.000
 XVM  H311  C31  C30   120.44  3.000
 XVM  C32   C31  C30   120.00  3.000
 XVM  O36   C32  C33   124.28  3.000
 XVM  O36   C32  C31   116.16  3.000
 XVM  C33   C32  C31   119.56  3.000
 XVM  H331  C33  C34   119.02  3.000
 XVM  H331  C33  C32   121.46  3.000
 XVM  C34   C33  C32   119.52  3.000
 XVM  H341  C34  C33   118.59  3.000
 XVM  H341  C34  C29   119.59  3.000
 XVM  C33   C34  C29   121.82  3.000
 XVM  H371  C37  H372  107.59  3.000
 XVM  H371  C37  H373  107.04  3.000
 XVM  H372  C37  H373  107.22  3.000
 XVM  H371  C37  C39   112.61  3.000
 XVM  H372  C37  C39   111.83  3.000
 XVM  H373  C37  C39   110.28  3.000
 XVM  H381  C38  C40   108.36  3.000
 XVM  H381  C38  C39   105.87  3.000
 XVM  C40   C38  C39   112.43  3.000
 XVM  H381  C38  C11   108.45  3.000
 XVM  C40   C38  C11   111.75  3.000
 XVM  C39   C38  C11   109.73  3.000
 XVM  H391  C39  H392  105.85  3.000
 XVM  H391  C39  C38   108.79  3.000
 XVM  H392  C39  C38   107.91  3.000
 XVM  H391  C39  C37   109.33  3.000
 XVM  H392  C39  C37   108.73  3.000
 XVM  C38   C39  C37   115.77  3.000
 XVM  H403  C40  H402  107.69  3.000
 XVM  H403  C40  H401  107.51  3.000
 XVM  H402  C40  H401  107.32  3.000
 XVM  H403  C40  C38   110.74  3.000
 XVM  H402  C40  C38   111.61  3.000
 XVM  H401  C40  C38   111.77  3.000
 XVM  H421  C42  H422  107.16  3.000
 XVM  H421  C42  P43   107.81  3.000
 XVM  H422  C42  P43   108.43  3.000
 XVM  H421  C42  O36   112.68  3.000
 XVM  H422  C42  O36   112.32  3.000
 XVM  P43   C42  O36   108.28  3.000
 XVM  H461  C46  H462  107.22  3.000
 XVM  H461  C46  O44   110.81  3.000
 XVM  H462  C46  O44   105.63  3.000
 XVM  H461  C46  C48   110.78  3.000
 XVM  H462  C46  C48   110.85  3.000
 XVM  O44   C46  C48   111.36  3.000
 XVM  H471  C47  H472  107.21  3.000
 XVM  H471  C47  O45   110.94  3.000
 XVM  H472  C47  O45   106.28  3.000
 XVM  H471  C47  C49   110.82  3.000
 XVM  H472  C47  C49   110.97  3.000
 XVM  O45   C47  C49   110.48  3.000
 XVM  H482  C48  H483  108.71  3.000
 XVM  H482  C48  H481  107.96  3.000
 XVM  H483  C48  H481  107.85  3.000
 XVM  H482  C48  C46   111.56  3.000
 XVM  H483  C48  C46   111.25  3.000
 XVM  H481  C48  C46   109.39  3.000
 XVM  H493  C49  H492  108.71  3.000
 XVM  H493  C49  H491  107.89  3.000
 XVM  H492  C49  H491  107.97  3.000
 XVM  H493  C49  C47   111.34  3.000
 XVM  H492  C49  C47   111.54  3.000
 XVM  H491  C49  C47   109.28  3.000
 XVM  H511  C51  H512  110.76  3.000
 XVM  H511  C51  O41   109.71  3.000
 XVM  H512  C51  O41   109.73  3.000
 XVM  H511  C51  O35   109.97  3.000
 XVM  H512  C51  O35   109.88  3.000
 XVM  O41   C51  O35   106.72  3.000
 XVM  S07   N10  C12   117.90  3.000
 XVM  S07   N10  C11   116.01  3.000
 XVM  C12   N10  C11   115.89  3.000
 XVM  H161  N16  C17   117.51  3.000
 XVM  H161  N16  C15   117.85  3.000
 XVM  C17   N16  C15   123.86  3.000
 XVM  H141  O14  C13   109.00  3.000
 XVM  C20   O19  C17   118.93  3.000
 XVM  C24   O22  C21   107.96  3.000
 XVM  C26   O27  C24   109.30  3.000
 XVM  C51   O35  C02   106.41  3.000
 XVM  C42   O36  C32   118.43  3.000
 XVM  C51   O41  C01   106.52  3.000
 XVM  P43   O44  C46   120.98  3.000
 XVM  P43   O45  C47   121.30  3.000
 XVM  O50   P43  O45   117.23  3.000
 XVM  O50   P43  O44   115.39  3.000
 XVM  O45   P43  O44   102.09  3.000
 XVM  O50   P43  C42   112.70  3.000
 XVM  O45   P43  C42   101.73  3.000
 XVM  O44   P43  C42   106.10  3.000
 XVM  O09   S07  O08   119.50  3.000
 XVM  O09   S07  N10   107.03  3.000
 XVM  O08   S07  N10   107.21  3.000
 XVM  O09   S07  C04   107.47  3.000
 XVM  O08   S07  C04   107.69  3.000
 XVM  N10   S07  C04   107.40  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
 XVM  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 XVM  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 XVM  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 XVM  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 XVM  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 XVM  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 XVM  CONST_07  C32   C33  C34  C29     0.00   0.0  0
 XVM  CONST_08  C32   C31  C30  C29     0.00   0.0  0
 XVM  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 XVM  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 XVM  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 XVM  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 XVM  CONST_13  C33   C34  C29  C28   180.00   0.0  0
 XVM  CONST_14  C31   C30  C29  C28   180.00   0.0  0
 XVM  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 XVM  CONST_16  S07   C04  C05  C06   180.00   0.0  0
 XVM  CONST_17  O36   C32  C31  C30   180.00   0.0  0
 XVM  CONST_18  O36   C32  C33  C34   180.00   0.0  0
 XVM  CONST_19  H051  C05  C06  C01   180.00   0.0  0
 XVM  CONST_20  H031  C03  C02  C01   180.00   0.0  0
 XVM  CONST_21  H061  C06  C01  C02   180.00   0.0  0
 XVM  CONST_22  H051  C05  C04  C03   180.00   0.0  0
 XVM  CONST_23  H061  C06  C05  C04   180.00   0.0  0
 XVM  CONST_24  H031  C03  C04  C05   180.00   0.0  0
 XVM  CONST_25  H331  C33  C34  C29   180.00   0.0  0
 XVM  CONST_26  H311  C31  C30  C29   180.00   0.0  0
 XVM  CONST_27  H341  C34  C29  C30   180.00   0.0  0
 XVM  CONST_28  H331  C33  C32  C31   180.00   0.0  0
 XVM  CONST_29  H341  C34  C33  C32   180.00   0.0  0
 XVM  CONST_30  H301  C30  C31  C32   180.00   0.0  0
 XVM  CONST_31  H311  C31  C32  C33   180.00   0.0  0
 XVM  CONST_32  H301  C30  C29  C34   180.00   0.0  0
 XVM  CONST_33  H031  C03  C02  O35     0.00   0.0  0
 XVM  CONST_34  H061  C06  C01  O41     0.00   0.0  0
 XVM  Var_01    C24   O22  C21  C20    39.03  30.0  1
 XVM  Var_02    C25   C26  O27  C24    33.72  30.0  1
 XVM  Var_03    O35   C51  O41  C01    12.38  30.0  1
 XVM  Var_04    C51   O35  C02  C01     7.96  30.0  1
 XVM  Var_05    C51   O41  C01  C02    -7.69  30.0  1
 XVM  Var_06    O41   C51  O35  C02   -12.46  30.0  1
 XVM  Var_07    C51   O35  C02  C03  -173.82  30.0  1
 XVM  Var_08    C51   O41  C01  C06   173.77  30.0  1
 XVM  Var_09    O27   C26  C25  C23   -34.83  30.0  1
 XVM  Var_10    H211  C21  O22  C24   161.29  30.0  1
 XVM  Var_11    H212  C21  O22  C24   -79.11  30.0  1
 XVM  Var_12    H262  C26  O27  C24   154.80  30.0  1
 XVM  Var_13    H261  C26  O27  C24   -86.96  30.0  1
 XVM  Var_14    H512  C51  O41  C01   131.39  30.0  1
 XVM  Var_15    H511  C51  O41  C01  -106.71  30.0  1
 XVM  Var_16    H512  C51  O35  C02  -131.36  30.0  1
 XVM  Var_17    H511  C51  O35  C02   106.47  30.0  1
 XVM  Var_18    H262  C26  C25  C23  -152.21  30.0  1
 XVM  Var_19    H261  C26  C25  C23    85.66  30.0  1
 XVM  Var_20    H251  C25  C26  O27    81.43  30.0  1
 XVM  Var_21    H252  C25  C26  O27  -159.10  30.0  1
 XVM  Var_22    C34   C29  C28  C15   103.07  30.0  2
 XVM  Var_23    C30   C29  C28  C15   -75.13  30.0  2
 XVM  Var_24    N10   S07  C04  C03    88.78  30.0  2
 XVM  Var_25    O08   S07  C04  C03  -156.04  30.0  2
 XVM  Var_26    O09   S07  C04  C03   -26.08  30.0  2
 XVM  Var_27    N10   S07  C04  C05   -89.99  30.0  2
 XVM  Var_28    O08   S07  C04  C05    25.19  30.0  2
 XVM  Var_29    O09   S07  C04  C05   155.14  30.0  2
 XVM  Var_30    C42   O36  C32  C31   161.10  30.0  2
 XVM  Var_31    C42   O36  C32  C33   -19.41  30.0  2
 XVM  Var_32    H282  C28  C29  C30   163.51  30.0  2
 XVM  Var_33    H281  C28  C29  C30    46.55  30.0  2
 XVM  Var_34    H282  C28  C29  C34   -18.29  30.0  2
 XVM  Var_35    H281  C28  C29  C34  -135.25  30.0  2
 XVM  Var_36    N16   C17  O19  C20  -176.71  30.0  2
 XVM  Var_37    O18   C17  O19  C20     2.73  30.0  2
 XVM  Var_38    C11   N10  S07  C04   -68.22  30.0  1
 XVM  Var_39    C12   N10  S07  C04    75.71  30.0  1
 XVM  Var_40    P43   C42  O36  C32  -168.37  30.0  3
 XVM  Var_41    H422  C42  O36  C32   -48.66  30.0  3
 XVM  Var_42    H421  C42  O36  C32    72.48  30.0  3
 XVM  Var_43    C11   N10  C12  C13   -97.44  30.0  3
 XVM  Var_44    S07   N10  C12  C13   118.59  30.0  3
 XVM  Var_45    O19   C17  N16  C15  -175.21  30.0  2
 XVM  Var_46    O18   C17  N16  C15     5.36  30.0  2
 XVM  Var_47    O08   S07  N10  C11   176.29  30.0  3
 XVM  Var_48    O09   S07  N10  C11    46.94  30.0  3
 XVM  Var_49    C38   C11  N10  C12    80.16  30.0  3
 XVM  Var_50    O08   S07  N10  C12   -39.78  30.0  3
 XVM  Var_51    O09   S07  N10  C12  -169.14  30.0  3
 XVM  Var_52    S07   N10  C11  C38  -135.18  30.0  3
 XVM  Var_53    C46   O44  P43  C42   -89.25  30.0  3
 XVM  Var_54    C47   O45  P43  C42  -177.05  30.0  3
 XVM  Var_55    O45   P43  O44  C46   164.59  30.0  1
 XVM  Var_56    O50   P43  O44  C46    36.30  30.0  1
 XVM  Var_57    O44   P43  O45  C47   -67.53  30.0  1
 XVM  Var_58    O50   P43  O45  C47    59.58  30.0  1
 XVM  Var_59    P43   O44  C46  C48   -93.50  30.0  3
 XVM  Var_60    P43   O45  C47  C49   110.32  30.0  1
 XVM  Var_61    O44   P43  C42  O36   -55.29  30.0  3
 XVM  Var_62    O45   P43  C42  O36    51.12  30.0  3
 XVM  Var_63    O50   P43  C42  O36   177.52  30.0  3
 XVM  Var_64    H121  C12  N10  C11   137.99  30.0  1
 XVM  Var_65    H122  C12  N10  C11    22.00  30.0  1
 XVM  Var_66    H112  C11  N10  C12   -42.97  30.0  3
 XVM  Var_67    H111  C11  N10  C12  -159.20  30.0  3
 XVM  Var_68    H373  C37  C39  C38   179.00  30.0  3
 XVM  Var_69    H372  C37  C39  C38   -61.79  30.0  3
 XVM  Var_70    H371  C37  C39  C38    59.51  30.0  3
 XVM  Var_71    H161  N16  C17  O18   175.04  30.0  1
 XVM  Var_72    H161  N16  C17  O19    -5.53  30.0  1
 XVM  Var_73    H481  C48  C46  O44  -175.89  30.0  3
 XVM  Var_74    H483  C48  C46  O44   -56.85  30.0  3
 XVM  Var_75    H482  C48  C46  O44    64.73  30.0  3
 XVM  Var_76    H422  C42  P43  O44  -177.42  30.0  1
 XVM  Var_77    H421  C42  P43  O44    66.89  30.0  1
 XVM  Var_78    H422  C42  P43  O45   -71.00  30.0  1
 XVM  Var_79    H421  C42  P43  O45   173.30  30.0  1
 XVM  Var_80    H491  C49  C47  O45   176.32  30.0  3
 XVM  Var_81    H492  C49  C47  O45   -64.38  30.0  3
 XVM  Var_82    H493  C49  C47  O45    57.24  30.0  3
 XVM  Var_83    H422  C42  P43  O50    55.40  30.0  1
 XVM  Var_84    H421  C42  P43  O50   -60.30  30.0  1
 XVM  Var_85    H462  C46  O44  P43   146.09  30.0  2
 XVM  Var_86    H461  C46  O44  P43    30.29  30.0  2
 XVM  Var_87    H472  C47  O45  P43  -129.21  30.0  3
 XVM  Var_88    H471  C47  O45  P43   -12.99  30.0  3
 XVM  Var_89    H112  C11  N10  S07   101.69  30.0  3
 XVM  Var_90    H111  C11  N10  S07   -14.54  30.0  3
 XVM  Var_91    H121  C12  N10  S07    -5.98  30.0  1
 XVM  Var_92    H122  C12  N10  S07  -121.97  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
 XVM  chir_01  C13  O14  C12  C15  positiv
 XVM  chir_02  C15  N16  C28  C13  negativ
 XVM  chir_03  C20  O19  C21  C23  negativ
 XVM  chir_04  C24  O22  O27  C23  negativ
 XVM  chir_05  C23  C20  C24  C25  negativ
 XVM  chir_06  C38  C39  C11  C40  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
 XVM  plan-1  C28   0.020
 XVM  plan-1  C29   0.020
 XVM  plan-1  C30   0.020
 XVM  plan-1  C31   0.020
 XVM  plan-1  C32   0.020
 XVM  plan-1  C33   0.020
 XVM  plan-1  C34   0.020
 XVM  plan-1  O36   0.020
 XVM  plan-1  H301  0.020
 XVM  plan-1  H311  0.020
 XVM  plan-1  H331  0.020
 XVM  plan-1  H341  0.020
 XVM  plan-2  C01   0.020
 XVM  plan-2  C02   0.020
 XVM  plan-2  C03   0.020
 XVM  plan-2  C04   0.020
 XVM  plan-2  C05   0.020
 XVM  plan-2  C06   0.020
 XVM  plan-2  O35   0.020
 XVM  plan-2  O41   0.020
 XVM  plan-2  S07   0.020
 XVM  plan-2  H031  0.020
 XVM  plan-2  H051  0.020
 XVM  plan-2  H061  0.020
 XVM  plan-3  C17   0.020
 XVM  plan-3  N16   0.020
 XVM  plan-3  O18   0.020
 XVM  plan-3  O19   0.020

