# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 04:47:10 2022
#   Inital geometry file: a 237 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-[(1S)-1-hydroxyethyl]benzene-1-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(cc4)[C@H](C)O)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
 YWS  YWS  "diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate"  ligand  104  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_YWS
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
 YWS  C13   C  CH1   0   0.060  20.0342  -0.7313  14.9388
 YWS  C15   C  CH1   0  -0.105  19.7142  -0.3026  16.3804
 YWS  C17   C  C     0   0.761  21.5892   0.2572  17.8566
 YWS  C20   C  CH1   0   0.013  23.3224   1.1221  19.2307
 YWS  C21   C  CH2   0  -0.201  24.4589   2.0960  18.9815
 YWS  C24   C  CH1   0   0.327  23.3593   3.0266  20.7464
 YWS  C26   C  CH2   0  -0.184  21.1020   3.2348  20.4507
 YWS  C28   C  CH2   0  -0.525  18.3313   0.3432  16.5386
 YWS  C01   C  CR6   0   0.080  16.1227  -6.3299  13.1722
 YWS  C02   C  CR16  0  -0.289  15.7577  -5.0420  13.5511
 YWS  C03   C  CR16  0  -0.225  16.4941  -4.3377  14.4893
 YWS  C04   C  CR6   0  -0.189  17.6132  -4.9347  15.0577
 YWS  C05   C  CR16  0  -0.224  17.9811  -6.2290  14.7109
 YWS  C06   C  CR16  0  -0.288  17.2347  -6.9179  13.7687
 YWS  C11   C  CH2   0  -0.295  20.5843  -4.0538  14.3331
 YWS  C12   C  CH2   0  -0.358  19.2585  -1.9630  14.4690
 YWS  C23   C  CH1   0  -0.417  22.8144   1.5824  20.6064
 YWS  C25   C  CH2   0  -0.474  21.3093   1.7672  20.7947
 YWS  C29   C  CR6   0   0.130  18.0960   0.8232  17.9440
 YWS  C30   C  CR16  0  -0.289  17.9654  -0.0642  19.0067
 YWS  C31   C  CR16  0  -0.354  17.8145   0.3795  20.3158
 YWS  C32   C  CR6   0   0.368  17.7982   1.7446  20.5799
 YWS  C33   C  CR16  0  -0.319  17.8933   2.6484  19.5267
 YWS  C34   C  CR16  0  -0.310  18.0455   2.1855  18.2316
 YWS  C36   C  CH3   0  -0.678  23.0091  -5.8227  13.5944
 YWS  C37   C  CH1   0  -0.255  22.0007  -3.5078  14.1797
 YWS  C38   C  CH2   0  -0.419  22.7857  -4.3714  13.1846
 YWS  C39   C  CH3   0  -0.666  22.7014  -3.3824  15.5267
 YWS  C40   C  CH1   0  -0.002  15.3034  -7.0824  12.1455
 YWS  C41   C  CH2   0  -0.483  17.9591   1.4706  22.9408
 YWS  C45   C  CH2   0  -0.180  17.2656   4.5885  25.4331
 YWS  C46   C  CH2   0  -0.187  17.6977   1.0383  26.2699
 YWS  C47   C  CH3   0  -0.682  15.8551   4.9644  25.8107
 YWS  C48   C  CH3   0  -0.681  18.2729  -0.1022  27.0726
 YWS  C50   C  CH3   0  -0.670  14.2529  -7.9426  12.8301
 YWS  N10   N  N     0  -0.563  19.7070  -3.1879  15.1314
 YWS  N16   N  NH1   0  -0.667  20.7377   0.5972  16.8733
 YWS  O08   O  OS    0  -0.643  19.4317  -4.8852  16.9508
 YWS  O09   O  OS    0  -0.642  17.8229  -2.9702  16.7756
 YWS  O14   O  OH1   0  -0.665  19.7534   0.2778  13.9955
 YWS  O18   O  O     0  -0.512  21.6705  -0.8399  18.3718
 YWS  O19   O  O2    0  -0.492  22.3596   1.3018  18.1947
 YWS  O22   O  O2    0  -0.497  24.0321   3.3178  19.5422
 YWS  O27   O  O2    0  -0.490  22.2814   3.8766  20.9218
 YWS  O35   O  O2    0  -0.483  17.6988   2.2834  21.8211
 YWS  O43   O  O2    0  -0.600  17.2116   3.4535  24.5454
 YWS  O44   O  O2    0  -0.586  18.7669   1.6700  25.5405
 YWS  O49   O  O     0  -0.686  19.7545   3.3593  23.9274
 YWS  O51   O  OH1   0  -0.652  16.0988  -7.9287  11.3494
 YWS  P42   P  P     0   1.407  18.5298   2.5949  24.2558
 YWS  S07   S  S     0   1.357  18.6494  -3.9780  16.1290
 YWS  H131  H  HCH1  0   0.236  21.1023  -0.9827  14.9244
 YWS  H151  H  HCH1  0   0.259  19.7579  -1.1927  17.0063
 YWS  H201  H  HCH1  0   0.267  23.6692   0.0897  19.2441
 YWS  H212  H  HCH2  0   0.252  24.6849   2.2403  17.9244
 YWS  H211  H  HCH2  0   0.222  25.3648   1.7221  19.4755
 YWS  H241  H  HCH1  0   0.220  24.0403   3.1634  21.5947
 YWS  H261  H  HCH2  0   0.230  20.2486   3.6786  20.9615
 YWS  H262  H  HCH2  0   0.212  20.9711   3.3840  19.3741
 YWS  H282  H  HCH2  0   0.247  18.2403   1.1843  15.8489
 YWS  H281  H  HCH2  0   0.261  17.5691  -0.3828  16.2514
 YWS  H021  H  HCR6  0   0.264  14.8905  -4.5743  13.0999
 YWS  H031  H  HCR6  0   0.283  16.1932  -3.3356  14.7641
 YWS  H051  H  HCR6  0   0.283  18.8408  -6.7048  15.1637
 YWS  H061  H  HCR6  0   0.265  17.5308  -7.9222  13.4948
 YWS  H111  H  HCH2  0   0.250  20.1348  -4.2117  13.3452
 YWS  H112  H  HCH2  0   0.262  20.6477  -5.0294  14.8138
 YWS  H121  H  HCH2  0   0.277  18.1854  -1.8090  14.5926
 YWS  H122  H  HCH2  0   0.273  19.4241  -2.0815  13.3952
 YWS  H231  H  HCH1  0   0.287  23.2364   0.9266  21.3681
 YWS  H251  H  HCH2  0   0.255  21.0515   1.5959  21.8413
 YWS  H252  H  HCH2  0   0.257  20.6873   1.0992  20.2023
 YWS  H301  H  HCR6  0   0.253  17.9818  -1.1316  18.8204
 YWS  H311  H  HCR6  0   0.279  17.7165  -0.3508  21.1088
 YWS  H331  H  HCR6  0   0.263  17.8734   3.7119  19.7299
 YWS  H341  H  HCR6  0   0.249  18.1378   2.9053  17.4265
 YWS  H362  H  HCH3  0   0.233  23.6014  -6.3414  12.8401
 YWS  H363  H  HCH3  0   0.224  23.5471  -5.9028  14.5395
 YWS  H361  H  HCH3  0   0.222  22.0735  -6.3738  13.6993
 YWS  H371  H  HCH1  0   0.239  21.9413  -2.5127  13.7263
 YWS  H381  H  HCH2  0   0.229  23.7553  -3.8946  13.0173
 YWS  H382  H  HCH2  0   0.225  22.2705  -4.3477  12.2196
 YWS  H393  H  HCH3  0   0.234  22.1938  -2.6748  16.1823
 YWS  H391  H  HCH3  0   0.222  22.7394  -4.3389  16.0514
 YWS  H392  H  HCH3  0   0.227  23.7271  -3.0330  15.3984
 YWS  H401  H  HCH1  0   0.226  14.7845  -6.3403  11.5228
 YWS  H411  H  HCH2  0   0.277  17.0780   0.8946  23.2438
 YWS  H412  H  HCH2  0   0.275  18.7734   0.7594  22.7612
 YWS  H451  H  HCH2  0   0.233  17.8436   4.3417  26.3274
 YWS  H452  H  HCH2  0   0.244  17.7682   5.4133  24.9250
 YWS  H461  H  HCH2  0   0.242  17.2316   1.7768  26.9255
 YWS  H462  H  HCH2  0   0.233  16.9288   0.6667  25.5883
 YWS  H472  H  HCH3  0   0.238  15.8788   5.8311  26.4710
 YWS  H473  H  HCH3  0   0.237  15.2630   5.2276  24.9343
 YWS  H471  H  HCH3  0   0.236  15.3562   4.1525  26.3396
 YWS  H481  H  HCH3  0   0.238  17.4761  -0.5721  27.6491
 YWS  H482  H  HCH3  0   0.236  18.7137  -0.8617  26.4271
 YWS  H483  H  HCH3  0   0.237  19.0320   0.2453  27.7730
 YWS  H503  H  HCH3  0   0.237  13.5904  -7.3235  13.4338
 YWS  H501  H  HCH3  0   0.241  13.6442  -8.4675  12.0929
 YWS  H502  H  HCH3  0   0.232  14.7181  -8.6801  13.4863
 YWS  H161  H  HNH1  0   0.399  20.7166   1.5618  16.5771
 YWS  H141  H  HOH1  0   0.454  20.3605   1.0120  14.1300
 YWS  H511  H  HOH1  0   0.451  16.7168  -7.3856  10.8492

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
 YWS  O51  C40   single    1.408  0.020  1.408
 YWS  C40  C50   single    1.521  0.020  1.521
 YWS  C40  C01   single    1.514  0.020  1.514
 YWS  C02  C01   aromatic  1.391  0.020  1.391
 YWS  C02  C03   aromatic  1.385  0.020  1.385
 YWS  C01  C06   aromatic  1.392  0.020  1.392
 YWS  C38  C36   single    1.525  0.020  1.525
 YWS  C38  C37   single    1.534  0.020  1.534
 YWS  O14  C13   single    1.410  0.020  1.410
 YWS  C06  C05   aromatic  1.385  0.020  1.385
 YWS  C03  C04   aromatic  1.390  0.020  1.390
 YWS  C11  C37   single    1.526  0.020  1.526
 YWS  C11  N10   single    1.469  0.020  1.469
 YWS  C37  C39   single    1.524  0.020  1.524
 YWS  C12  C13   single    1.530  0.020  1.530
 YWS  C12  N10   single    1.463  0.020  1.463
 YWS  C13  C15   single    1.538  0.020  1.538
 YWS  N10  S07   single    1.655  0.020  1.655
 YWS  C04  C05   aromatic  1.390  0.020  1.390
 YWS  C04  S07   single    1.771  0.020  1.771
 YWS  S07  O09   double    1.455  0.020  1.455
 YWS  S07  O08   double    1.453  0.020  1.453
 YWS  C28  C15   single    1.535  0.020  1.535
 YWS  C28  C29   single    1.504  0.020  1.504
 YWS  C15  N16   single    1.449  0.020  1.449
 YWS  N16  C17   single    1.344  0.020  1.344
 YWS  C29  C34   aromatic  1.393  0.020  1.393
 YWS  C29  C30   aromatic  1.391  0.020  1.391
 YWS  C17  O19   single    1.341  0.020  1.341
 YWS  C17  O18   double    1.215  0.020  1.215
 YWS  C34  C33   aromatic  1.384  0.020  1.384
 YWS  O19  C20   single    1.426  0.020  1.426
 YWS  C21  O22   single    1.410  0.020  1.410
 YWS  C21  C20   single    1.517  0.020  1.517
 YWS  C30  C31   aromatic  1.390  0.020  1.390
 YWS  O22  C24   single    1.410  0.020  1.410
 YWS  C20  C23   single    1.537  0.020  1.537
 YWS  C26  O27   single    1.423  0.020  1.423
 YWS  C26  C25   single    1.522  0.020  1.522
 YWS  O27  C24   single    1.384  0.020  1.384
 YWS  C33  C32   aromatic  1.391  0.020  1.391
 YWS  C24  C23   single    1.550  0.020  1.550
 YWS  C23  C25   single    1.528  0.020  1.528
 YWS  C31  C32   aromatic  1.391  0.020  1.391
 YWS  C32  O35   single    1.357  0.020  1.357
 YWS  O35  C41   single    1.408  0.020  1.408
 YWS  C41  P42   single    1.822  0.020  1.822
 YWS  P42  O43   single    1.600  0.020  1.600
 YWS  P42  O49   double    1.481  0.020  1.481
 YWS  P42  O44   single    1.601  0.020  1.601
 YWS  O43  C45   single    1.442  0.020  1.442
 YWS  C45  C47   single    1.508  0.020  1.508
 YWS  C46  O44   single    1.440  0.020  1.440
 YWS  C46  C48   single    1.509  0.020  1.509
 YWS  C13  H131  single    0.970  0.020  1.090
 YWS  C15  H151  single    0.970  0.020  1.090
 YWS  C20  H201  single    0.970  0.020  1.090
 YWS  C21  H212  single    0.970  0.020  1.090
 YWS  C21  H211  single    0.970  0.020  1.090
 YWS  C24  H241  single    0.970  0.020  1.090
 YWS  C26  H261  single    0.970  0.020  1.090
 YWS  C26  H262  single    0.970  0.020  1.090
 YWS  C28  H282  single    0.970  0.020  1.090
 YWS  C28  H281  single    0.970  0.020  1.090
 YWS  C02  H021  single    0.930  0.020  1.080
 YWS  C03  H031  single    0.930  0.020  1.080
 YWS  C05  H051  single    0.930  0.020  1.080
 YWS  C06  H061  single    0.930  0.020  1.080
 YWS  C11  H111  single    0.970  0.020  1.090
 YWS  C11  H112  single    0.970  0.020  1.090
 YWS  C12  H121  single    0.970  0.020  1.090
 YWS  C12  H122  single    0.970  0.020  1.090
 YWS  C23  H231  single    0.970  0.020  1.090
 YWS  C25  H251  single    0.970  0.020  1.090
 YWS  C25  H252  single    0.970  0.020  1.090
 YWS  C30  H301  single    0.930  0.020  1.080
 YWS  C31  H311  single    0.930  0.020  1.080
 YWS  C33  H331  single    0.930  0.020  1.080
 YWS  C34  H341  single    0.930  0.020  1.080
 YWS  C36  H362  single    0.970  0.020  1.090
 YWS  C36  H363  single    0.970  0.020  1.090
 YWS  C36  H361  single    0.970  0.020  1.090
 YWS  C37  H371  single    0.970  0.020  1.090
 YWS  C38  H381  single    0.970  0.020  1.090
 YWS  C38  H382  single    0.970  0.020  1.090
 YWS  C39  H393  single    0.970  0.020  1.090
 YWS  C39  H391  single    0.970  0.020  1.090
 YWS  C39  H392  single    0.970  0.020  1.090
 YWS  C40  H401  single    0.970  0.020  1.090
 YWS  C41  H411  single    0.970  0.020  1.090
 YWS  C41  H412  single    0.970  0.020  1.090
 YWS  C45  H451  single    0.970  0.020  1.090
 YWS  C45  H452  single    0.970  0.020  1.090
 YWS  C46  H461  single    0.970  0.020  1.090
 YWS  C46  H462  single    0.970  0.020  1.090
 YWS  C47  H472  single    0.970  0.020  1.090
 YWS  C47  H473  single    0.970  0.020  1.090
 YWS  C47  H471  single    0.970  0.020  1.090
 YWS  C48  H481  single    0.970  0.020  1.090
 YWS  C48  H482  single    0.970  0.020  1.090
 YWS  C48  H483  single    0.970  0.020  1.090
 YWS  C50  H503  single    0.970  0.020  1.090
 YWS  C50  H501  single    0.970  0.020  1.090
 YWS  C50  H502  single    0.970  0.020  1.090
 YWS  N16  H161  single    0.860  0.020  1.020
 YWS  O14  H141  single    0.850  0.020  0.980
 YWS  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
 YWS  H131  C13  O14   110.43  3.000
 YWS  H131  C13  C12   107.77  3.000
 YWS  O14   C13  C12   105.66  3.000
 YWS  H131  C13  C15   106.19  3.000
 YWS  C12   C13  C15   114.01  3.000
 YWS  O14   C13  C15   112.72  3.000
 YWS  H151  C15  N16   106.48  3.000
 YWS  H151  C15  C28   108.71  3.000
 YWS  N16   C15  C28   109.89  3.000
 YWS  H151  C15  C13   107.61  3.000
 YWS  N16   C15  C13   110.18  3.000
 YWS  C28   C15  C13   113.68  3.000
 YWS  O19   C17  O18   123.92  3.000
 YWS  O18   C17  N16   125.52  3.000
 YWS  O19   C17  N16   110.56  3.000
 YWS  H201  C20  O19   110.09  3.000
 YWS  H201  C20  C23   112.21  3.000
 YWS  O19   C20  C23   112.92  3.000
 YWS  H201  C20  C21   111.84  3.000
 YWS  C23   C20  C21   101.67  3.000
 YWS  O19   C20  C21   107.80  3.000
 YWS  H211  C21  H212  108.08  3.000
 YWS  H211  C21  O22   111.47  3.000
 YWS  H212  C21  O22   109.47  3.000
 YWS  H211  C21  C20   109.01  3.000
 YWS  H212  C21  C20   113.54  3.000
 YWS  O22   C21  C20   105.31  3.000
 YWS  H241  C24  O27   108.01  3.000
 YWS  H241  C24  O22   109.80  3.000
 YWS  O27   C24  O22   110.68  3.000
 YWS  H241  C24  C23   113.86  3.000
 YWS  O27   C24  C23   108.05  3.000
 YWS  O22   C24  C23   106.44  3.000
 YWS  H262  C26  H261  108.18  3.000
 YWS  H262  C26  O27   111.30  3.000
 YWS  H261  C26  O27   108.08  3.000
 YWS  H262  C26  C25   111.72  3.000
 YWS  H261  C26  C25   113.19  3.000
 YWS  O27   C26  C25   104.32  3.000
 YWS  H281  C28  H282  106.75  3.000
 YWS  H281  C28  C29   110.44  3.000
 YWS  H282  C28  C29   109.37  3.000
 YWS  H281  C28  C15   108.81  3.000
 YWS  H282  C28  C15   109.52  3.000
 YWS  C29   C28  C15   111.82  3.000
 YWS  C40   C01  C06   120.86  3.000
 YWS  C06   C01  C02   118.94  3.000
 YWS  C40   C01  C02   120.19  3.000
 YWS  H021  C02  C03   119.21  3.000
 YWS  H021  C02  C01   119.74  3.000
 YWS  C03   C02  C01   121.05  3.000
 YWS  H031  C03  C04   121.20  3.000
 YWS  H031  C03  C02   119.68  3.000
 YWS  C04   C03  C02   119.12  3.000
 YWS  S07   C04  C05   119.95  3.000
 YWS  S07   C04  C03   119.10  3.000
 YWS  C05   C04  C03   120.74  3.000
 YWS  H051  C05  C06   119.61  3.000
 YWS  H051  C05  C04   121.03  3.000
 YWS  C06   C05  C04   119.36  3.000
 YWS  H061  C06  C05   119.09  3.000
 YWS  H061  C06  C01   120.13  3.000
 YWS  C05   C06  C01   120.78  3.000
 YWS  H112  C11  H111  107.00  3.000
 YWS  H112  C11  N10   108.84  3.000
 YWS  H111  C11  N10   109.25  3.000
 YWS  H112  C11  C37   108.11  3.000
 YWS  H111  C11  C37   109.96  3.000
 YWS  N10   C11  C37   113.46  3.000
 YWS  H122  C12  H121  106.00  3.000
 YWS  H122  C12  N10   107.92  3.000
 YWS  H121  C12  N10   111.62  3.000
 YWS  H122  C12  C13   108.19  3.000
 YWS  H121  C12  C13   110.51  3.000
 YWS  N10   C12  C13   112.31  3.000
 YWS  H231  C23  C25   111.59  3.000
 YWS  H231  C23  C24   111.18  3.000
 YWS  C25   C23  C24   102.86  3.000
 YWS  H231  C23  C20   108.49  3.000
 YWS  C25   C23  C20   118.17  3.000
 YWS  C24   C23  C20   104.11  3.000
 YWS  H252  C25  H251  106.90  3.000
 YWS  H252  C25  C23   114.94  3.000
 YWS  H251  C25  C23   109.38  3.000
 YWS  H252  C25  C26   113.03  3.000
 YWS  H251  C25  C26   109.64  3.000
 YWS  C23   C25  C26   102.88  3.000
 YWS  C34   C29  C30   117.57  3.000
 YWS  C30   C29  C28   121.69  3.000
 YWS  C34   C29  C28   120.71  3.000
 YWS  H301  C30  C31   118.54  3.000
 YWS  H301  C30  C29   119.72  3.000
 YWS  C31   C30  C29   121.74  3.000
 YWS  H311  C31  C32   121.47  3.000
 YWS  H311  C31  C30   118.97  3.000
 YWS  C32   C31  C30   119.56  3.000
 YWS  O35   C32  C33   116.08  3.000
 YWS  O35   C32  C31   124.37  3.000
 YWS  C33   C32  C31   119.55  3.000
 YWS  H331  C33  C34   120.41  3.000
 YWS  H331  C33  C32   119.65  3.000
 YWS  C34   C33  C32   119.92  3.000
 YWS  H341  C34  C33   118.85  3.000
 YWS  H341  C34  C29   119.53  3.000
 YWS  C33   C34  C29   121.62  3.000
 YWS  H361  C36  H363  107.62  3.000
 YWS  H361  C36  H362  106.98  3.000
 YWS  H363  C36  H362  107.26  3.000
 YWS  H361  C36  C38   112.40  3.000
 YWS  H363  C36  C38   112.04  3.000
 YWS  H362  C36  C38   110.27  3.000
 YWS  H371  C37  C39   108.43  3.000
 YWS  H371  C37  C38   105.71  3.000
 YWS  C39   C37  C38   112.62  3.000
 YWS  H371  C37  C11   108.45  3.000
 YWS  C39   C37  C11   111.57  3.000
 YWS  C38   C37  C11   109.81  3.000
 YWS  H382  C38  H381  105.85  3.000
 YWS  H382  C38  C37   108.60  3.000
 YWS  H381  C38  C37   107.92  3.000
 YWS  H382  C38  C36   109.07  3.000
 YWS  H381  C38  C36   109.05  3.000
 YWS  C37   C38  C36   115.89  3.000
 YWS  H392  C39  H391  107.72  3.000
 YWS  H392  C39  H393  107.50  3.000
 YWS  H391  C39  H393  107.21  3.000
 YWS  H392  C39  C37   110.78  3.000
 YWS  H391  C39  C37   111.64  3.000
 YWS  H393  C39  C37   111.78  3.000
 YWS  H401  C40  O51   110.63  3.000
 YWS  H401  C40  C50   108.11  3.000
 YWS  O51   C40  C50   107.75  3.000
 YWS  H401  C40  C01   107.71  3.000
 YWS  C50   C40  C01   110.47  3.000
 YWS  O51   C40  C01   112.12  3.000
 YWS  H412  C41  H411  107.57  3.000
 YWS  H412  C41  P42   106.62  3.000
 YWS  H411  C41  P42   112.13  3.000
 YWS  H412  C41  O35   112.44  3.000
 YWS  H411  C41  O35   112.01  3.000
 YWS  P42   C41  O35   106.00  3.000
 YWS  H452  C45  H451  107.94  3.000
 YWS  H452  C45  O43   109.00  3.000
 YWS  H451  C45  O43   110.23  3.000
 YWS  H452  C45  C47   111.04  3.000
 YWS  H451  C45  C47   110.25  3.000
 YWS  O43   C45  C47   108.38  3.000
 YWS  H462  C46  H461  107.70  3.000
 YWS  H462  C46  O44   110.83  3.000
 YWS  H461  C46  O44   108.92  3.000
 YWS  H462  C46  C48   110.07  3.000
 YWS  H461  C46  C48   110.77  3.000
 YWS  O44   C46  C48   108.54  3.000
 YWS  H471  C47  H473  108.75  3.000
 YWS  H471  C47  H472  107.96  3.000
 YWS  H473  C47  H472  107.88  3.000
 YWS  H471  C47  C45   111.35  3.000
 YWS  H473  C47  C45   111.53  3.000
 YWS  H472  C47  C45   109.25  3.000
 YWS  H483  C48  H482  108.73  3.000
 YWS  H483  C48  H481  107.87  3.000
 YWS  H482  C48  H481  107.97  3.000
 YWS  H483  C48  C46   111.50  3.000
 YWS  H482  C48  C46   111.46  3.000
 YWS  H481  C48  C46   109.19  3.000
 YWS  H502  C50  H501  108.60  3.000
 YWS  H502  C50  H503  108.07  3.000
 YWS  H501  C50  H503  107.98  3.000
 YWS  H502  C50  C40   111.01  3.000
 YWS  H501  C50  C40   110.70  3.000
 YWS  H503  C50  C40   110.38  3.000
 YWS  S07   N10  C12   118.48  3.000
 YWS  S07   N10  C11   115.34  3.000
 YWS  C12   N10  C11   115.51  3.000
 YWS  H161  N16  C17   118.00  3.000
 YWS  H161  N16  C15   118.61  3.000
 YWS  C17   N16  C15   122.62  3.000
 YWS  H141  O14  C13   109.09  3.000
 YWS  C20   O19  C17   118.22  3.000
 YWS  C24   O22  C21   107.76  3.000
 YWS  C26   O27  C24   109.06  3.000
 YWS  C41   O35  C32   119.00  3.000
 YWS  P42   O43  C45   120.21  3.000
 YWS  P42   O44  C46   123.36  3.000
 YWS  H511  O51  C40   108.50  3.000
 YWS  O49   P42  O44   110.72  3.000
 YWS  O44   P42  O43   106.67  3.000
 YWS  O49   P42  O43   116.40  3.000
 YWS  O44   P42  C41   105.62  3.000
 YWS  O49   P42  C41   114.69  3.000
 YWS  O43   P42  C41   101.76  3.000
 YWS  O09   S07  O08   119.14  3.000
 YWS  O08   S07  N10   107.16  3.000
 YWS  O09   S07  N10   107.47  3.000
 YWS  O08   S07  C04   108.66  3.000
 YWS  O09   S07  C04   108.10  3.000
 YWS  N10   S07  C04   105.50  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
 YWS  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 YWS  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 YWS  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 YWS  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 YWS  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 YWS  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 YWS  CONST_07  C32   C33  C34  C29     0.00   0.0  0
 YWS  CONST_08  C32   C31  C30  C29     0.00   0.0  0
 YWS  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 YWS  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 YWS  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 YWS  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 YWS  CONST_13  C33   C34  C29  C28   180.00   0.0  0
 YWS  CONST_14  C31   C30  C29  C28   180.00   0.0  0
 YWS  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 YWS  CONST_16  C40   C01  C02  C03   180.00   0.0  0
 YWS  CONST_17  C40   C01  C06  C05   180.00   0.0  0
 YWS  CONST_18  S07   C04  C05  C06   180.00   0.0  0
 YWS  CONST_19  O35   C32  C31  C30   180.00   0.0  0
 YWS  CONST_20  O35   C32  C33  C34   180.00   0.0  0
 YWS  CONST_21  H031  C03  C02  C01   180.00   0.0  0
 YWS  CONST_22  H051  C05  C06  C01   180.00   0.0  0
 YWS  CONST_23  H061  C06  C01  C02   180.00   0.0  0
 YWS  CONST_24  H051  C05  C04  C03   180.00   0.0  0
 YWS  CONST_25  H021  C02  C03  C04   180.00   0.0  0
 YWS  CONST_26  H061  C06  C05  C04   180.00   0.0  0
 YWS  CONST_27  H031  C03  C04  C05   180.00   0.0  0
 YWS  CONST_28  H021  C02  C01  C06   180.00   0.0  0
 YWS  CONST_29  H331  C33  C34  C29   180.00   0.0  0
 YWS  CONST_30  H311  C31  C30  C29   180.00   0.0  0
 YWS  CONST_31  H341  C34  C29  C30   180.00   0.0  0
 YWS  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 YWS  CONST_33  H341  C34  C33  C32   180.00   0.0  0
 YWS  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 YWS  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 YWS  CONST_36  H301  C30  C29  C34   180.00   0.0  0
 YWS  Var_01    C24   O22  C21  C20    39.29  30.0  1
 YWS  Var_02    C25   C26  O27  C24    34.95  30.0  1
 YWS  Var_03    O27   C26  C25  C23   -34.74  30.0  1
 YWS  Var_04    H212  C21  O22  C24   161.71  30.0  1
 YWS  Var_05    H211  C21  O22  C24   -78.77  30.0  1
 YWS  Var_06    H261  C26  O27  C24   155.67  30.0  1
 YWS  Var_07    H262  C26  O27  C24   -85.68  30.0  1
 YWS  Var_08    H261  C26  C25  C23  -151.99  30.0  1
 YWS  Var_09    H262  C26  C25  C23    85.60  30.0  1
 YWS  Var_10    H251  C25  C26  O27    81.55  30.0  1
 YWS  Var_11    H252  C25  C26  O27  -159.30  30.0  1
 YWS  Var_12    C34   C29  C28  C15   110.20  30.0  2
 YWS  Var_13    C30   C29  C28  C15   -67.65  30.0  2
 YWS  Var_14    N10   S07  C04  C03   -85.43  30.0  2
 YWS  Var_15    O09   S07  C04  C03    29.30  30.0  2
 YWS  Var_16    O08   S07  C04  C03   159.93  30.0  2
 YWS  Var_17    N10   S07  C04  C05    89.43  30.0  2
 YWS  Var_18    O09   S07  C04  C05  -155.84  30.0  2
 YWS  Var_19    O08   S07  C04  C05   -25.21  30.0  2
 YWS  Var_20    C41   O35  C32  C31    16.70  30.0  2
 YWS  Var_21    C41   O35  C32  C33  -163.05  30.0  2
 YWS  Var_22    H282  C28  C29  C30   170.86  30.0  2
 YWS  Var_23    H281  C28  C29  C30    53.67  30.0  2
 YWS  Var_24    H282  C28  C29  C34   -11.29  30.0  2
 YWS  Var_25    H281  C28  C29  C34  -128.48  30.0  2
 YWS  Var_26    N16   C17  O19  C20   179.77  30.0  1
 YWS  Var_27    O18   C17  O19  C20    -0.73  30.0  1
 YWS  Var_28    C11   N10  S07  C04   -61.75  30.0  1
 YWS  Var_29    C12   N10  S07  C04    81.28  30.0  1
 YWS  Var_30    P42   C41  O35  C32   152.96  30.0  3
 YWS  Var_31    H411  C41  O35  C32   -84.45  30.0  3
 YWS  Var_32    H412  C41  O35  C32    36.83  30.0  3
 YWS  Var_33    C11   N10  C12  C13  -102.12  30.0  3
 YWS  Var_34    S07   N10  C12  C13   114.91  30.0  3
 YWS  Var_35    O19   C17  N16  C15  -175.02  30.0  2
 YWS  Var_36    O18   C17  N16  C15     5.49  30.0  2
 YWS  Var_37    O09   S07  N10  C11  -176.92  30.0  3
 YWS  Var_38    O08   S07  N10  C11    53.91  30.0  3
 YWS  Var_39    C37   C11  N10  C12    73.72  30.0  2
 YWS  Var_40    O09   S07  N10  C12   -33.89  30.0  3
 YWS  Var_41    O08   S07  N10  C12  -163.05  30.0  3
 YWS  Var_42    S07   N10  C11  C37  -142.13  30.0  3
 YWS  Var_43    C45   O43  P42  C41  -172.76  30.0  3
 YWS  Var_44    C46   O44  P42  C41   -69.19  30.0  3
 YWS  Var_45    O49   P42  O43  C45   -47.33  30.0  2
 YWS  Var_46    O44   P42  O43  C45    76.79  30.0  2
 YWS  Var_47    O43   P42  O44  C46    38.54  30.0  2
 YWS  Var_48    O49   P42  O44  C46   166.10  30.0  2
 YWS  Var_49    P42   O43  C45  C47  -164.79  30.0  1
 YWS  Var_50    P42   O44  C46  C48   160.29  30.0  3
 YWS  Var_51    O43   P42  C41  O35    66.55  30.0  3
 YWS  Var_52    O49   P42  C41  O35   -60.00  30.0  3
 YWS  Var_53    O44   P42  C41  O35   177.80  30.0  3
 YWS  Var_54    H121  C12  N10  C11   133.13  30.0  1
 YWS  Var_55    H122  C12  N10  C11    17.05  30.0  1
 YWS  Var_56    H111  C11  N10  C12   -49.36  30.0  2
 YWS  Var_57    H112  C11  N10  C12  -165.87  30.0  2
 YWS  Var_58    H362  C36  C38  C37  -178.17  30.0  3
 YWS  Var_59    H363  C36  C38  C37   -58.78  30.0  3
 YWS  Var_60    H361  C36  C38  C37    62.56  30.0  3
 YWS  Var_61    H161  N16  C17  O18   175.32  30.0  2
 YWS  Var_62    H161  N16  C17  O19    -5.19  30.0  2
 YWS  Var_63    H411  C41  P42  O43   -55.97  30.0  1
 YWS  Var_64    H412  C41  P42  O43  -173.45  30.0  1
 YWS  Var_65    H472  C47  C45  O43  -179.19  30.0  3
 YWS  Var_66    H473  C47  C45  O43   -60.02  30.0  3
 YWS  Var_67    H471  C47  C45  O43    61.65  30.0  3
 YWS  Var_68    H411  C41  P42  O44    55.28  30.0  1
 YWS  Var_69    H412  C41  P42  O44   -62.20  30.0  1
 YWS  Var_70    H481  C48  C46  O44   178.56  30.0  3
 YWS  Var_71    H482  C48  C46  O44   -62.24  30.0  3
 YWS  Var_72    H483  C48  C46  O44    59.47  30.0  3
 YWS  Var_73    H411  C41  P42  O49   177.47  30.0  1
 YWS  Var_74    H412  C41  P42  O49    59.99  30.0  1
 YWS  Var_75    H451  C45  O43  P42   -44.06  30.0  3
 YWS  Var_76    H452  C45  O43  P42    74.24  30.0  3
 YWS  Var_77    H461  C46  O44  P42   -79.02  30.0  2
 YWS  Var_78    H462  C46  O44  P42    39.30  30.0  2
 YWS  Var_79    H111  C11  N10  S07    94.79  30.0  2
 YWS  Var_80    H112  C11  N10  S07   -21.72  30.0  2
 YWS  Var_81    H121  C12  N10  S07    -9.84  30.0  1
 YWS  Var_82    H122  C12  N10  S07  -125.93  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
 YWS  chir_01  C13  O14  C12  C15  positiv
 YWS  chir_02  C15  N16  C28  C13  negativ
 YWS  chir_03  C20  O19  C21  C23  negativ
 YWS  chir_04  C24  O22  O27  C23  negativ
 YWS  chir_05  C23  C20  C24  C25  negativ
 YWS  chir_06  C37  C38  C11  C39  negativ
 YWS  chir_07  C40  O51  C50  C01  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
 YWS  plan-1  C01   0.020
 YWS  plan-1  C02   0.020
 YWS  plan-1  C03   0.020
 YWS  plan-1  C04   0.020
 YWS  plan-1  C05   0.020
 YWS  plan-1  C06   0.020
 YWS  plan-1  C40   0.020
 YWS  plan-1  S07   0.020
 YWS  plan-1  H021  0.020
 YWS  plan-1  H031  0.020
 YWS  plan-1  H051  0.020
 YWS  plan-1  H061  0.020
 YWS  plan-2  C28   0.020
 YWS  plan-2  C29   0.020
 YWS  plan-2  C30   0.020
 YWS  plan-2  C31   0.020
 YWS  plan-2  C32   0.020
 YWS  plan-2  C33   0.020
 YWS  plan-2  C34   0.020
 YWS  plan-2  O35   0.020
 YWS  plan-2  H301  0.020
 YWS  plan-2  H311  0.020
 YWS  plan-2  H331  0.020
 YWS  plan-2  H341  0.020
 YWS  plan-3  C17   0.020
 YWS  plan-3  N16   0.020
 YWS  plan-3  O18   0.020
 YWS  plan-3  O19   0.020

