# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 15:46:07 2022
#   Inital geometry file: a 243 line input string
#   Ligand name: diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-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(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
 YTY  YTY  "diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate"  ligand  107  52  .  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_YTY
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
 YTY  C13   C  CH1   0   0.053  19.9277  -0.7342  14.6725
 YTY  C15   C  CH1   0  -0.101  19.6759  -0.3510  16.1415
 YTY  C17   C  C     0   0.766  21.5170   0.1012  17.7068
 YTY  C20   C  CH1   0   0.016  23.3783   0.7978  19.0011
 YTY  C21   C  CH2   0  -0.203  24.5481   1.7259  18.7237
 YTY  C24   C  CH1   0   0.325  23.6773   2.5706  20.6464
 YTY  C26   C  CH2   0  -0.189  21.4339   2.9720  20.5670
 YTY  C28   C  CH2   0  -0.522  18.3324   0.3620  16.3570
 YTY  C01   C  CR6   0   0.073  16.2086  -6.7321  12.7995
 YTY  C02   C  CR16  0  -0.285  15.8015  -5.4137  12.9905
 YTY  C03   C  CR16  0  -0.223  16.4608  -4.5847  13.8813
 YTY  C04   C  CR6   0  -0.209  17.5504  -5.0808  14.5881
 YTY  C05   C  CR16  0  -0.218  17.9775  -6.3895  14.4067
 YTY  C06   C  CR16  0  -0.292  17.3048  -7.2073  13.5118
 YTY  C11   C  CH2   0  -0.299  20.5355  -3.8823  14.1071
 YTY  C12   C  CH2   0  -0.360  19.0487  -1.8956  14.2085
 YTY  C23   C  CH1   0  -0.417  23.0094   1.1859  20.4421
 YTY  C25   C  CH2   0  -0.469  21.5434   1.4685  20.7692
 YTY  C29   C  CR6   0   0.130  18.1543   0.7763  17.7892
 YTY  C30   C  CR16  0  -0.283  17.9603  -0.1632  18.7950
 YTY  C31   C  CR16  0  -0.355  17.8865   0.2047  20.1329
 YTY  C32   C  CR6   0   0.370  18.0110   1.5452  20.4801
 YTY  C33   C  CR16  0  -0.319  18.1640   2.5051  19.4853
 YTY  C34   C  CR16  0  -0.308  18.2393   2.1161  18.1600
 YTY  C36   C  CH1   0  -0.230  21.7150  -4.4245  14.9223
 YTY  C37   C  CH2   0  -0.423  22.7854  -4.9353  13.9522
 YTY  C38   C  CH2   0  -0.421  22.2689  -3.3659  15.8729
 YTY  C39   C  CH3   0  -0.667  23.3976  -3.8484  16.7756
 YTY  C40   C  CH1   0   0.002  15.4303  -7.6335  11.8652
 YTY  C41   C  CH2   0  -0.496  18.2210   1.0905  22.8064
 YTY  C45   C  CH2   0  -0.169  17.1040   4.1892  24.2403
 YTY  C46   C  CH2   0  -0.174  20.1115   0.3316  25.6492
 YTY  C47   C  CH3   0  -0.679  16.4134   4.9346  25.3562
 YTY  C48   C  CH3   0  -0.682  19.9095  -0.5568  26.8512
 YTY  C50   C  CH3   0  -0.669  14.2915  -8.3061  12.6178
 YTY  C52   C  CH3   0  -0.673  22.3281  -6.0571  13.0263
 YTY  N10   N  N     0  -0.577  19.4878  -3.1444  14.8308
 YTY  N16   N  NH1   0  -0.668  20.7647   0.4599  16.6498
 YTY  O08   O  OS    0  -0.641  19.1718  -4.8759  16.6131
 YTY  O09   O  OS    0  -0.645  17.4448  -3.0864  16.2781
 YTY  O14   O  OH1   0  -0.666  19.6860   0.3322  13.7838
 YTY  O18   O  O     0  -0.510  21.4694  -0.9667  18.2829
 YTY  O19   O  O2    0  -0.493  22.3596   1.0890  18.0457
 YTY  O22   O  O2    0  -0.496  24.2459   2.9217  19.4055
 YTY  O27   O  O2    0  -0.490  22.6932   3.4750  21.0024
 YTY  O35   O  O2    0  -0.486  18.0028   2.0028  21.7556
 YTY  O43   O  O2    0  -0.581  17.4693   2.8825  24.7187
 YTY  O44   O  O2    0  -0.581  18.8914   1.0616  25.4205
 YTY  O49   O  O     0  -0.695  19.9676   2.9254  23.9193
 YTY  O51   O  OH1   0  -0.652  16.2268  -8.6486  11.3043
 YTY  P42   P  P     0   1.411  18.7695   2.1050  24.2172
 YTY  S07   S  S     0   1.383  18.4111  -4.0207  15.7176
 YTY  H131  H  HCH1  0   0.238  20.9745  -1.0595  14.6025
 YTY  H151  H  HCH1  0   0.264  19.6804  -1.2713  16.7256
 YTY  H201  H  HCH1  0   0.266  23.6706  -0.2491  18.9234
 YTY  H211  H  HCH2  0   0.252  24.6944   1.9384  17.6641
 YTY  H212  H  HCH2  0   0.222  25.4678   1.2655  19.1080
 YTY  H241  H  HCH1  0   0.221  24.4474   2.5813  21.4268
 YTY  H261  H  HCH2  0   0.233  20.6556   3.4324  21.1739
 YTY  H262  H  HCH2  0   0.212  21.2469   3.2272  19.5189
 YTY  H282  H  HCH2  0   0.247  18.2773   1.2400  15.7111
 YTY  H281  H  HCH2  0   0.258  17.5237  -0.3050  16.0528
 YTY  H021  H  HCR6  0   0.263  14.9524  -5.0282  12.4385
 YTY  H031  H  HCR6  0   0.281  16.1191  -3.5677  14.0210
 YTY  H051  H  HCR6  0   0.282  18.8204  -6.7803  14.9604
 YTY  H061  H  HCR6  0   0.263  17.6414  -8.2268  13.3775
 YTY  H112  H  HCH2  0   0.263  20.9356  -3.1727  13.3803
 YTY  H111  H  HCH2  0   0.265  20.0792  -4.6845  13.5176
 YTY  H121  H  HCH2  0   0.270  19.1251  -1.9887  13.1223
 YTY  H122  H  HCH2  0   0.279  18.0005  -1.6998  14.4275
 YTY  H231  H  HCH1  0   0.286  23.4324   0.4423  21.1177
 YTY  H252  H  HCH2  0   0.252  21.3551   1.2268  21.8168
 YTY  H251  H  HCH2  0   0.256  20.8264   0.9037  20.1774
 YTY  H301  H  HCR6  0   0.247  17.8701  -1.2126  18.5381
 YTY  H311  H  HCR6  0   0.279  17.7373  -0.5616  20.8827
 YTY  H331  H  HCR6  0   0.262  18.2499   3.5496  19.7580
 YTY  H341  H  HCR6  0   0.248  18.3807   2.8736  17.3980
 YTY  H361  H  HCH1  0   0.222  21.3790  -5.2794  15.5166
 YTY  H371  H  HCH2  0   0.234  23.6347  -5.2989  14.5340
 YTY  H372  H  HCH2  0   0.211  23.1635  -4.0942  13.3603
 YTY  H382  H  HCH2  0   0.205  22.6134  -2.5020  15.2928
 YTY  H381  H  HCH2  0   0.235  21.4582  -3.0023  16.5032
 YTY  H392  H  HCH3  0   0.227  23.6464  -3.0852  17.5138
 YTY  H391  H  HCH3  0   0.214  23.1090  -4.7506  17.3188
 YTY  H393  H  HCH3  0   0.219  24.3100  -4.0736  16.2233
 YTY  H401  H  HCH1  0   0.225  14.9945  -7.0030  11.0777
 YTY  H412  H  HCH2  0   0.274  17.3180   0.5256  23.0621
 YTY  H411  H  HCH2  0   0.268  19.0122   0.3682  22.5716
 YTY  H452  H  HCH2  0   0.235  16.4406   4.0717  23.3819
 YTY  H451  H  HCH2  0   0.231  17.9906   4.7326  23.9086
 YTY  H461  H  HCH2  0   0.234  20.3593  -0.2677  24.7693
 YTY  H462  H  HCH2  0   0.238  20.9300   1.0332  25.8194
 YTY  H473  H  HCH3  0   0.236  16.1099   5.9183  24.9983
 YTY  H471  H  HCH3  0   0.236  15.5191   4.4104  25.6930
 YTY  H472  H  HCH3  0   0.235  17.0775   5.0758  26.2086
 YTY  H481  H  HCH3  0   0.238  20.8265  -1.1132  27.0444
 YTY  H483  H  HCH3  0   0.237  19.6774   0.0261  27.7423
 YTY  H482  H  HCH3  0   0.237  19.1084  -1.2768  26.6853
 YTY  H503  H  HCH3  0   0.237  13.6208  -7.5592  13.0410
 YTY  H502  H  HCH3  0   0.241  13.7097  -8.9410  11.9488
 YTY  H501  H  HCH3  0   0.232  14.6738  -8.9187  13.4360
 YTY  H521  H  HCH3  0   0.231  23.1727  -6.4689  12.4733
 YTY  H523  H  HCH3  0   0.218  21.8772  -6.8737  13.5943
 YTY  H522  H  HCH3  0   0.223  21.5958  -5.7240  12.2905
 YTY  H161  H  HNH1  0   0.396  20.8560   1.4062  16.3107
 YTY  H141  H  HOH1  0   0.455  20.3968   0.9753  13.8656
 YTY  H511  H  HOH1  0   0.451  16.9009  -8.2409  10.7503

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
 YTY  O51  C40   single    1.407  0.020  1.407
 YTY  C40  C50   single    1.522  0.020  1.522
 YTY  C40  C01   single    1.514  0.020  1.514
 YTY  C02  C01   aromatic  1.393  0.020  1.393
 YTY  C02  C03   aromatic  1.384  0.020  1.384
 YTY  C01  C06   aromatic  1.391  0.020  1.391
 YTY  C52  C37   single    1.525  0.020  1.525
 YTY  C37  C36   single    1.532  0.020  1.532
 YTY  C11  C36   single    1.533  0.020  1.533
 YTY  C11  N10   single    1.472  0.020  1.472
 YTY  C06  C05   aromatic  1.386  0.020  1.386
 YTY  O14  C13   single    1.409  0.020  1.409
 YTY  C03  C04   aromatic  1.390  0.020  1.390
 YTY  C12  N10   single    1.463  0.020  1.463
 YTY  C12  C13   single    1.529  0.020  1.529
 YTY  C36  C38   single    1.527  0.020  1.527
 YTY  N10  S07   single    1.647  0.020  1.647
 YTY  C13  C15   single    1.539  0.020  1.539
 YTY  C04  C05   aromatic  1.389  0.020  1.389
 YTY  C04  S07   single    1.772  0.020  1.772
 YTY  C38  C39   single    1.524  0.020  1.524
 YTY  S07  O09   double    1.456  0.020  1.456
 YTY  S07  O08   double    1.453  0.020  1.453
 YTY  C15  C28   single    1.536  0.020  1.536
 YTY  C15  N16   single    1.450  0.020  1.450
 YTY  C28  C29   single    1.502  0.020  1.502
 YTY  N16  C17   single    1.346  0.020  1.346
 YTY  C17  O19   single    1.342  0.020  1.342
 YTY  C17  O18   double    1.214  0.020  1.214
 YTY  C29  C34   aromatic  1.393  0.020  1.393
 YTY  C29  C30   aromatic  1.390  0.020  1.390
 YTY  O19  C20   single    1.427  0.020  1.427
 YTY  C34  C33   aromatic  1.383  0.020  1.383
 YTY  C21  O22   single    1.409  0.020  1.409
 YTY  C21  C20   single    1.519  0.020  1.519
 YTY  C30  C31   aromatic  1.390  0.020  1.390
 YTY  O22  C24   single    1.409  0.020  1.409
 YTY  C20  C23   single    1.537  0.020  1.537
 YTY  C26  O27   single    1.424  0.020  1.424
 YTY  C26  C25   single    1.521  0.020  1.521
 YTY  O27  C24   single    1.383  0.020  1.383
 YTY  C33  C32   aromatic  1.391  0.020  1.391
 YTY  C24  C23   single    1.551  0.020  1.551
 YTY  C23  C25   single    1.528  0.020  1.528
 YTY  C31  C32   aromatic  1.390  0.020  1.390
 YTY  C32  O35   single    1.355  0.020  1.355
 YTY  O35  C41   single    1.409  0.020  1.409
 YTY  C41  P42   single    1.822  0.020  1.822
 YTY  C45  C47   single    1.509  0.020  1.509
 YTY  C45  O43   single    1.439  0.020  1.439
 YTY  P42  O43   single    1.596  0.020  1.596
 YTY  P42  O49   double    1.482  0.020  1.482
 YTY  P42  O44   single    1.597  0.020  1.597
 YTY  O44  C46   single    1.440  0.020  1.440
 YTY  C46  C48   single    1.508  0.020  1.508
 YTY  C13  H131  single    0.970  0.020  1.090
 YTY  C15  H151  single    0.970  0.020  1.090
 YTY  C20  H201  single    0.970  0.020  1.090
 YTY  C21  H211  single    0.970  0.020  1.090
 YTY  C21  H212  single    0.970  0.020  1.090
 YTY  C24  H241  single    0.970  0.020  1.090
 YTY  C26  H261  single    0.970  0.020  1.090
 YTY  C26  H262  single    0.970  0.020  1.090
 YTY  C28  H282  single    0.970  0.020  1.090
 YTY  C28  H281  single    0.970  0.020  1.090
 YTY  C02  H021  single    0.930  0.020  1.080
 YTY  C03  H031  single    0.930  0.020  1.080
 YTY  C05  H051  single    0.930  0.020  1.080
 YTY  C06  H061  single    0.930  0.020  1.080
 YTY  C11  H112  single    0.970  0.020  1.090
 YTY  C11  H111  single    0.970  0.020  1.090
 YTY  C12  H121  single    0.970  0.020  1.090
 YTY  C12  H122  single    0.970  0.020  1.090
 YTY  C23  H231  single    0.970  0.020  1.090
 YTY  C25  H252  single    0.970  0.020  1.090
 YTY  C25  H251  single    0.970  0.020  1.090
 YTY  C30  H301  single    0.930  0.020  1.080
 YTY  C31  H311  single    0.930  0.020  1.080
 YTY  C33  H331  single    0.930  0.020  1.080
 YTY  C34  H341  single    0.930  0.020  1.080
 YTY  C36  H361  single    0.970  0.020  1.090
 YTY  C37  H371  single    0.970  0.020  1.090
 YTY  C37  H372  single    0.970  0.020  1.090
 YTY  C38  H382  single    0.970  0.020  1.090
 YTY  C38  H381  single    0.970  0.020  1.090
 YTY  C39  H392  single    0.970  0.020  1.090
 YTY  C39  H391  single    0.970  0.020  1.090
 YTY  C39  H393  single    0.970  0.020  1.090
 YTY  C40  H401  single    0.970  0.020  1.090
 YTY  C41  H412  single    0.970  0.020  1.090
 YTY  C41  H411  single    0.970  0.020  1.090
 YTY  C45  H452  single    0.970  0.020  1.090
 YTY  C45  H451  single    0.970  0.020  1.090
 YTY  C46  H461  single    0.970  0.020  1.090
 YTY  C46  H462  single    0.970  0.020  1.090
 YTY  C47  H473  single    0.970  0.020  1.090
 YTY  C47  H471  single    0.970  0.020  1.090
 YTY  C47  H472  single    0.970  0.020  1.090
 YTY  C48  H481  single    0.970  0.020  1.090
 YTY  C48  H483  single    0.970  0.020  1.090
 YTY  C48  H482  single    0.970  0.020  1.090
 YTY  C50  H503  single    0.970  0.020  1.090
 YTY  C50  H502  single    0.970  0.020  1.090
 YTY  C50  H501  single    0.970  0.020  1.090
 YTY  C52  H521  single    0.970  0.020  1.090
 YTY  C52  H523  single    0.970  0.020  1.090
 YTY  C52  H522  single    0.970  0.020  1.090
 YTY  N16  H161  single    0.860  0.020  1.020
 YTY  O14  H141  single    0.850  0.020  0.980
 YTY  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
 YTY  H131  C13  O14   110.33  3.000
 YTY  H131  C13  C12   107.67  3.000
 YTY  O14   C13  C12   106.56  3.000
 YTY  H131  C13  C15   106.89  3.000
 YTY  C12   C13  C15   112.64  3.000
 YTY  O14   C13  C15   112.68  3.000
 YTY  H151  C15  N16   106.34  3.000
 YTY  H151  C15  C28   108.68  3.000
 YTY  N16   C15  C28   110.37  3.000
 YTY  H151  C15  C13   107.49  3.000
 YTY  N16   C15  C13   110.56  3.000
 YTY  C28   C15  C13   113.11  3.000
 YTY  O19   C17  O18   123.52  3.000
 YTY  O18   C17  N16   125.80  3.000
 YTY  O19   C17  N16   110.68  3.000
 YTY  H201  C20  O19   109.87  3.000
 YTY  H201  C20  C23   111.95  3.000
 YTY  O19   C20  C23   113.88  3.000
 YTY  H201  C20  C21   111.56  3.000
 YTY  C23   C20  C21   101.64  3.000
 YTY  O19   C20  C21   107.63  3.000
 YTY  H212  C21  H211  108.03  3.000
 YTY  H212  C21  O22   111.48  3.000
 YTY  H211  C21  O22   109.49  3.000
 YTY  H212  C21  C20   108.96  3.000
 YTY  H211  C21  C20   113.57  3.000
 YTY  O22   C21  C20   105.37  3.000
 YTY  H241  C24  O27   108.07  3.000
 YTY  H241  C24  O22   109.93  3.000
 YTY  O27   C24  O22   110.54  3.000
 YTY  H241  C24  C23   113.88  3.000
 YTY  O27   C24  C23   108.14  3.000
 YTY  O22   C24  C23   106.27  3.000
 YTY  H262  C26  H261  108.23  3.000
 YTY  H262  C26  O27   111.19  3.000
 YTY  H261  C26  O27   108.20  3.000
 YTY  H262  C26  C25   111.72  3.000
 YTY  H261  C26  C25   113.28  3.000
 YTY  O27   C26  C25   104.17  3.000
 YTY  H281  C28  H282  106.81  3.000
 YTY  H281  C28  C29   110.28  3.000
 YTY  H282  C28  C29   109.66  3.000
 YTY  H281  C28  C15   108.98  3.000
 YTY  H282  C28  C15   109.55  3.000
 YTY  C29   C28  C15   111.44  3.000
 YTY  C40   C01  C06   121.19  3.000
 YTY  C06   C01  C02   118.91  3.000
 YTY  C40   C01  C02   119.87  3.000
 YTY  H021  C02  C03   119.22  3.000
 YTY  H021  C02  C01   119.72  3.000
 YTY  C03   C02  C01   121.06  3.000
 YTY  H031  C03  C04   121.15  3.000
 YTY  H031  C03  C02   119.72  3.000
 YTY  C04   C03  C02   119.14  3.000
 YTY  S07   C04  C05   119.85  3.000
 YTY  S07   C04  C03   119.43  3.000
 YTY  C05   C04  C03   120.72  3.000
 YTY  H051  C05  C06   119.70  3.000
 YTY  H051  C05  C04   120.89  3.000
 YTY  C06   C05  C04   119.41  3.000
 YTY  H061  C06  C05   119.01  3.000
 YTY  H061  C06  C01   120.23  3.000
 YTY  C05   C06  C01   120.76  3.000
 YTY  H111  C11  H112  105.69  3.000
 YTY  H111  C11  N10   109.59  3.000
 YTY  H112  C11  N10   105.21  3.000
 YTY  H111  C11  C36   110.35  3.000
 YTY  H112  C11  C36   107.58  3.000
 YTY  N10   C11  C36   117.62  3.000
 YTY  H122  C12  H121  106.42  3.000
 YTY  H122  C12  N10   110.92  3.000
 YTY  H121  C12  N10   109.22  3.000
 YTY  H122  C12  C13   110.85  3.000
 YTY  H121  C12  C13   109.04  3.000
 YTY  N10   C12  C13   110.30  3.000
 YTY  H231  C23  C25   111.44  3.000
 YTY  H231  C23  C24   111.12  3.000
 YTY  C25   C23  C24   102.70  3.000
 YTY  H231  C23  C20   108.40  3.000
 YTY  C25   C23  C20   118.52  3.000
 YTY  C24   C23  C20   104.22  3.000
 YTY  H251  C25  H252  107.07  3.000
 YTY  H251  C25  C23   114.82  3.000
 YTY  H252  C25  C23   109.27  3.000
 YTY  H251  C25  C26   113.17  3.000
 YTY  H252  C25  C26   109.52  3.000
 YTY  C23   C25  C26   102.90  3.000
 YTY  C34   C29  C30   117.78  3.000
 YTY  C30   C29  C28   121.35  3.000
 YTY  C34   C29  C28   120.81  3.000
 YTY  H301  C30  C31   118.69  3.000
 YTY  H301  C30  C29   119.63  3.000
 YTY  C31   C30  C29   121.68  3.000
 YTY  H311  C31  C32   121.47  3.000
 YTY  H311  C31  C30   119.13  3.000
 YTY  C32   C31  C30   119.40  3.000
 YTY  O35   C32  C33   116.15  3.000
 YTY  O35   C32  C31   124.06  3.000
 YTY  C33   C32  C31   119.78  3.000
 YTY  H331  C33  C34   120.54  3.000
 YTY  H331  C33  C32   119.63  3.000
 YTY  C34   C33  C32   119.81  3.000
 YTY  H341  C34  C33   118.96  3.000
 YTY  H341  C34  C29   119.55  3.000
 YTY  C33   C34  C29   121.49  3.000
 YTY  H361  C36  C38   108.36  3.000
 YTY  H361  C36  C37   107.34  3.000
 YTY  C38   C36  C37   111.83  3.000
 YTY  H361  C36  C11   109.20  3.000
 YTY  C38   C36  C11   111.41  3.000
 YTY  C37   C36  C11   108.58  3.000
 YTY  H372  C37  H371  105.97  3.000
 YTY  H372  C37  C52   109.89  3.000
 YTY  H371  C37  C52   108.17  3.000
 YTY  H372  C37  C36   109.10  3.000
 YTY  H371  C37  C36   108.48  3.000
 YTY  C52   C37  C36   114.85  3.000
 YTY  H381  C38  H382  106.09  3.000
 YTY  H381  C38  C39   108.31  3.000
 YTY  H382  C38  C39   109.29  3.000
 YTY  H381  C38  C36   108.76  3.000
 YTY  H382  C38  C36   109.33  3.000
 YTY  C39   C38  C36   114.71  3.000
 YTY  H393  C39  H391  107.61  3.000
 YTY  H393  C39  H392  107.25  3.000
 YTY  H391  C39  H392  107.57  3.000
 YTY  H393  C39  C38   112.66  3.000
 YTY  H391  C39  C38   111.14  3.000
 YTY  H392  C39  C38   110.39  3.000
 YTY  H401  C40  O51   110.66  3.000
 YTY  H401  C40  C50   108.13  3.000
 YTY  O51   C40  C50   107.58  3.000
 YTY  H401  C40  C01   107.73  3.000
 YTY  C50   C40  C01   110.04  3.000
 YTY  O51   C40  C01   112.62  3.000
 YTY  H411  C41  H412  107.76  3.000
 YTY  H411  C41  P42   108.38  3.000
 YTY  H412  C41  P42   110.76  3.000
 YTY  H411  C41  O35   112.25  3.000
 YTY  H412  C41  O35   112.36  3.000
 YTY  P42   C41  O35   105.29  3.000
 YTY  H451  C45  H452  107.96  3.000
 YTY  H451  C45  O43   110.30  3.000
 YTY  H452  C45  O43   108.55  3.000
 YTY  H451  C45  C47   110.53  3.000
 YTY  H452  C45  C47   110.89  3.000
 YTY  O43   C45  C47   108.60  3.000
 YTY  H462  C46  H461  107.94  3.000
 YTY  H462  C46  O44   109.53  3.000
 YTY  H461  C46  O44   110.01  3.000
 YTY  H462  C46  C48   110.78  3.000
 YTY  H461  C46  C48   110.42  3.000
 YTY  O44   C46  C48   108.16  3.000
 YTY  H472  C47  H471  108.70  3.000
 YTY  H472  C47  H473  108.03  3.000
 YTY  H471  C47  H473  107.89  3.000
 YTY  H472  C47  C45   111.31  3.000
 YTY  H471  C47  C45   111.50  3.000
 YTY  H473  C47  C45   109.29  3.000
 YTY  H482  C48  H483  108.74  3.000
 YTY  H482  C48  H481  107.95  3.000
 YTY  H483  C48  H481  107.90  3.000
 YTY  H482  C48  C46   111.49  3.000
 YTY  H483  C48  C46   111.41  3.000
 YTY  H481  C48  C46   109.22  3.000
 YTY  H501  C50  H502  108.67  3.000
 YTY  H501  C50  H503  108.02  3.000
 YTY  H502  C50  H503  108.00  3.000
 YTY  H501  C50  C40   110.90  3.000
 YTY  H502  C50  C40   110.68  3.000
 YTY  H503  C50  C40   110.48  3.000
 YTY  H522  C52  H523  107.59  3.000
 YTY  H522  C52  H521  107.07  3.000
 YTY  H523  C52  H521  107.52  3.000
 YTY  H522  C52  C37   112.74  3.000
 YTY  H523  C52  C37   110.99  3.000
 YTY  H521  C52  C37   110.70  3.000
 YTY  S07   N10  C12   119.15  3.000
 YTY  S07   N10  C11   117.60  3.000
 YTY  C12   N10  C11   115.63  3.000
 YTY  H161  N16  C17   117.59  3.000
 YTY  H161  N16  C15   118.33  3.000
 YTY  C17   N16  C15   123.10  3.000
 YTY  H141  O14  C13   109.00  3.000
 YTY  C20   O19  C17   117.85  3.000
 YTY  C24   O22  C21   107.53  3.000
 YTY  C26   O27  C24   108.63  3.000
 YTY  C41   O35  C32   118.85  3.000
 YTY  P42   O43  C45   123.02  3.000
 YTY  P42   O44  C46   121.02  3.000
 YTY  H511  O51  C40   108.68  3.000
 YTY  O49   P42  O44   116.83  3.000
 YTY  O44   P42  O43    98.26  3.000
 YTY  O49   P42  O43   116.87  3.000
 YTY  O44   P42  C41   104.04  3.000
 YTY  O49   P42  C41   113.32  3.000
 YTY  O43   P42  C41   105.62  3.000
 YTY  O09   S07  O08   119.19  3.000
 YTY  O08   S07  N10   107.61  3.000
 YTY  O09   S07  N10   107.43  3.000
 YTY  O08   S07  C04   107.16  3.000
 YTY  O09   S07  C04   107.87  3.000
 YTY  N10   S07  C04   107.01  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
 YTY  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 YTY  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 YTY  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 YTY  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 YTY  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 YTY  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 YTY  CONST_07  C32   C33  C34  C29     0.00   0.0  0
 YTY  CONST_08  C32   C31  C30  C29     0.00   0.0  0
 YTY  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 YTY  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 YTY  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 YTY  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 YTY  CONST_13  C33   C34  C29  C28   180.00   0.0  0
 YTY  CONST_14  C31   C30  C29  C28   180.00   0.0  0
 YTY  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 YTY  CONST_16  C40   C01  C02  C03   180.00   0.0  0
 YTY  CONST_17  C40   C01  C06  C05   180.00   0.0  0
 YTY  CONST_18  S07   C04  C05  C06   180.00   0.0  0
 YTY  CONST_19  O35   C32  C31  C30   180.00   0.0  0
 YTY  CONST_20  O35   C32  C33  C34   180.00   0.0  0
 YTY  CONST_21  H031  C03  C02  C01   180.00   0.0  0
 YTY  CONST_22  H051  C05  C06  C01   180.00   0.0  0
 YTY  CONST_23  H061  C06  C01  C02   180.00   0.0  0
 YTY  CONST_24  H051  C05  C04  C03   180.00   0.0  0
 YTY  CONST_25  H021  C02  C03  C04   180.00   0.0  0
 YTY  CONST_26  H061  C06  C05  C04   180.00   0.0  0
 YTY  CONST_27  H031  C03  C04  C05   180.00   0.0  0
 YTY  CONST_28  H021  C02  C01  C06   180.00   0.0  0
 YTY  CONST_29  H331  C33  C34  C29   180.00   0.0  0
 YTY  CONST_30  H311  C31  C30  C29   180.00   0.0  0
 YTY  CONST_31  H341  C34  C29  C30   180.00   0.0  0
 YTY  CONST_32  H331  C33  C32  C31   180.00   0.0  0
 YTY  CONST_33  H341  C34  C33  C32   180.00   0.0  0
 YTY  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 YTY  CONST_35  H311  C31  C32  C33   180.00   0.0  0
 YTY  CONST_36  H301  C30  C29  C34   180.00   0.0  0
 YTY  Var_01    C24   O22  C21  C20    40.08  30.0  1
 YTY  Var_02    C25   C26  O27  C24    36.18  30.0  1
 YTY  Var_03    O27   C26  C25  C23   -35.22  30.0  1
 YTY  Var_04    H211  C21  O22  C24   162.56  30.0  1
 YTY  Var_05    H212  C21  O22  C24   -77.97  30.0  1
 YTY  Var_06    H261  C26  O27  C24   156.98  30.0  1
 YTY  Var_07    H262  C26  O27  C24   -84.29  30.0  1
 YTY  Var_08    H261  C26  C25  C23  -152.56  30.0  1
 YTY  Var_09    H262  C26  C25  C23    84.89  30.0  1
 YTY  Var_10    H252  C25  C26  O27    80.91  30.0  1
 YTY  Var_11    H251  C25  C26  O27  -159.73  30.0  1
 YTY  Var_12    C34   C29  C28  C15   107.72  30.0  2
 YTY  Var_13    C30   C29  C28  C15   -69.35  30.0  2
 YTY  Var_14    N10   S07  C04  C03   -83.45  30.0  2
 YTY  Var_15    O09   S07  C04  C03    31.87  30.0  2
 YTY  Var_16    O08   S07  C04  C03   161.36  30.0  2
 YTY  Var_17    N10   S07  C04  C05    95.84  30.0  2
 YTY  Var_18    O09   S07  C04  C05  -148.83  30.0  2
 YTY  Var_19    O08   S07  C04  C05   -19.35  30.0  2
 YTY  Var_20    C41   O35  C32  C31    16.82  30.0  2
 YTY  Var_21    C41   O35  C32  C33  -162.74  30.0  2
 YTY  Var_22    H282  C28  C29  C30   169.18  30.0  2
 YTY  Var_23    H281  C28  C29  C30    51.83  30.0  2
 YTY  Var_24    H282  C28  C29  C34   -13.76  30.0  2
 YTY  Var_25    H281  C28  C29  C34  -131.11  30.0  2
 YTY  Var_26    N16   C17  O19  C20  -169.89  30.0  1
 YTY  Var_27    O18   C17  O19  C20     9.40  30.0  1
 YTY  Var_28    C11   N10  S07  C04   -61.60  30.0  2
 YTY  Var_29    C12   N10  S07  C04    86.65  30.0  2
 YTY  Var_30    P42   C41  O35  C32   158.80  30.0  3
 YTY  Var_31    H412  C41  O35  C32   -80.55  30.0  3
 YTY  Var_32    H411  C41  O35  C32    41.09  30.0  3
 YTY  Var_33    C11   N10  C12  C13   -88.02  30.0  3
 YTY  Var_34    S07   N10  C12  C13   123.12  30.0  3
 YTY  Var_35    O19   C17  N16  C15  -173.78  30.0  2
 YTY  Var_36    O18   C17  N16  C15     6.95  30.0  2
 YTY  Var_37    C52   C37  C36  C11   -60.20  30.0  2
 YTY  Var_38    C39   C38  C36  C11   176.85  30.0  3
 YTY  Var_39    O09   S07  N10  C11  -177.21  30.0  3
 YTY  Var_40    O08   S07  N10  C11    53.29  30.0  3
 YTY  Var_41    C36   C11  N10  C12   134.37  30.0  3
 YTY  Var_42    O09   S07  N10  C12   -28.96  30.0  3
 YTY  Var_43    O08   S07  N10  C12  -158.46  30.0  3
 YTY  Var_44    S07   N10  C11  C36   -76.27  30.0  3
 YTY  Var_45    N10   C11  C36  C37  -170.39  30.0  3
 YTY  Var_46    C39   C38  C36  C37   -61.42  30.0  3
 YTY  Var_47    C52   C37  C36  C38   176.46  30.0  2
 YTY  Var_48    N10   C11  C36  C38   -46.80  30.0  3
 YTY  Var_49    C45   O43  P42  C41   -91.78  30.0  3
 YTY  Var_50    C46   O44  P42  C41    87.99  30.0  3
 YTY  Var_51    O49   P42  O43  C45    35.27  30.0  2
 YTY  Var_52    O44   P42  O43  C45   161.06  30.0  2
 YTY  Var_53    O43   P42  O44  C46  -163.54  30.0  1
 YTY  Var_54    O49   P42  O44  C46   -37.72  30.0  1
 YTY  Var_55    P42   O43  C45  C47  -147.75  30.0  3
 YTY  Var_56    P42   O44  C46  C48   179.70  30.0  2
 YTY  Var_57    O43   P42  C41  O35    72.56  30.0  3
 YTY  Var_58    O49   P42  C41  O35   -56.61  30.0  3
 YTY  Var_59    O44   P42  C41  O35   175.49  30.0  3
 YTY  Var_60    H371  C37  C36  C11   178.66  30.0  2
 YTY  Var_61    H372  C37  C36  C11    63.65  30.0  2
 YTY  Var_62    H382  C38  C36  C11   -60.00  30.0  3
 YTY  Var_63    H381  C38  C36  C11    55.42  30.0  3
 YTY  Var_64    H121  C12  N10  C11    31.80  30.0  1
 YTY  Var_65    H122  C12  N10  C11   148.78  30.0  1
 YTY  Var_66    H112  C11  N10  C12    14.67  30.0  3
 YTY  Var_67    H111  C11  N10  C12   -98.55  30.0  3
 YTY  Var_68    H521  C52  C37  C36  -171.55  30.0  3
 YTY  Var_69    H523  C52  C37  C36   -52.23  30.0  3
 YTY  Var_70    H522  C52  C37  C36    68.54  30.0  3
 YTY  Var_71    H392  C39  C38  C36  -172.28  30.0  3
 YTY  Var_72    H391  C39  C38  C36   -53.01  30.0  3
 YTY  Var_73    H393  C39  C38  C36    67.85  30.0  3
 YTY  Var_74    H112  C11  C36  C37   -51.94  30.0  3
 YTY  Var_75    H111  C11  C36  C37    62.90  30.0  3
 YTY  Var_76    H382  C38  C36  C37    61.72  30.0  3
 YTY  Var_77    H381  C38  C36  C37   177.14  30.0  3
 YTY  Var_78    H371  C37  C36  C38    55.32  30.0  2
 YTY  Var_79    H372  C37  C36  C38   -59.68  30.0  2
 YTY  Var_80    H112  C11  C36  C38    71.65  30.0  3
 YTY  Var_81    H111  C11  C36  C38  -173.51  30.0  3
 YTY  Var_82    H361  C36  C38  C39    56.69  30.0  1
 YTY  Var_83    H361  C36  C37  C52    57.73  30.0  3
 YTY  Var_84    H361  C36  C11  N10    72.87  30.0  3
 YTY  Var_85    H161  N16  C17  O18   175.40  30.0  3
 YTY  Var_86    H161  N16  C17  O19    -5.33  30.0  3
 YTY  Var_87    H473  C47  C45  O43  -178.64  30.0  3
 YTY  Var_88    H471  C47  C45  O43   -59.46  30.0  3
 YTY  Var_89    H472  C47  C45  O43    62.11  30.0  3
 YTY  Var_90    H412  C41  P42  O43   -49.13  30.0  2
 YTY  Var_91    H411  C41  P42  O43  -167.14  30.0  2
 YTY  Var_92    H412  C41  P42  O44    53.80  30.0  2
 YTY  Var_93    H411  C41  P42  O44   -64.21  30.0  2
 YTY  Var_94    H481  C48  C46  O44  -179.61  30.0  3
 YTY  Var_95    H483  C48  C46  O44   -60.51  30.0  3
 YTY  Var_96    H482  C48  C46  O44    61.18  30.0  3
 YTY  Var_97    H412  C41  P42  O49  -178.30  30.0  2
 YTY  Var_98    H411  C41  P42  O49    63.69  30.0  2
 YTY  Var_99    H452  C45  O43  P42    91.61  30.0  2
 YTY  Var_100   H451  C45  O43  P42   -26.48  30.0  2
 YTY  Var_101   H461  C46  O44  P42   -59.62  30.0  3
 YTY  Var_102   H462  C46  O44  P42    58.87  30.0  3
 YTY  Var_103   H112  C11  N10  S07   164.03  30.0  3
 YTY  Var_104   H111  C11  N10  S07    50.81  30.0  3
 YTY  Var_105   H121  C12  N10  S07  -117.05  30.0  1
 YTY  Var_106   H122  C12  N10  S07    -0.08  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
 YTY  chir_01  C13  O14  C12  C15  positiv
 YTY  chir_02  C15  N16  C28  C13  negativ
 YTY  chir_03  C20  O19  C21  C23  negativ
 YTY  chir_04  C24  O22  O27  C23  negativ
 YTY  chir_05  C23  C20  C24  C25  negativ
 YTY  chir_06  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
 YTY  plan-1  C01   0.020
 YTY  plan-1  C02   0.020
 YTY  plan-1  C03   0.020
 YTY  plan-1  C04   0.020
 YTY  plan-1  C05   0.020
 YTY  plan-1  C06   0.020
 YTY  plan-1  C40   0.020
 YTY  plan-1  S07   0.020
 YTY  plan-1  H021  0.020
 YTY  plan-1  H031  0.020
 YTY  plan-1  H051  0.020
 YTY  plan-1  H061  0.020
 YTY  plan-2  C28   0.020
 YTY  plan-2  C29   0.020
 YTY  plan-2  C30   0.020
 YTY  plan-2  C31   0.020
 YTY  plan-2  C32   0.020
 YTY  plan-2  C33   0.020
 YTY  plan-2  C34   0.020
 YTY  plan-2  O35   0.020
 YTY  plan-2  H301  0.020
 YTY  plan-2  H311  0.020
 YTY  plan-2  H331  0.020
 YTY  plan-2  H341  0.020
 YTY  plan-3  C17   0.020
 YTY  plan-3  N16   0.020
 YTY  plan-3  O18   0.020
 YTY  plan-3  O19   0.020

