# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 08:12:31 2022
#   Inital geometry file: a 186 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](C)O
#
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
 YUP  YUP  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butan-2-yl}carbamate"  ligand  80  42  .  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_YUP
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
 YUP  C13   C  CH1   0   0.058  20.0669  -0.7148  14.7040
 YUP  C15   C  CH1   0  -0.107  19.7678  -0.2452  16.1371
 YUP  C17   C  C     0   0.760  21.6918   0.3083  17.5604
 YUP  C20   C  CH1   0   0.006  23.4360   1.2107  18.8982
 YUP  C21   C  CH2   0  -0.198  24.6215   2.1054  18.5901
 YUP  C24   C  CH1   0   0.330  23.4885   3.2635  20.1987
 YUP  C26   C  CH2   0  -0.189  21.2403   3.4738  19.8028
 YUP  C28   C  CH2   0  -0.525  18.4133   0.4554  16.2832
 YUP  C01   C  CR6   0   0.084  15.8313  -6.0546  12.9065
 YUP  C02   C  CR16  0  -0.285  16.9105  -6.6895  13.5159
 YUP  C03   C  CR16  0  -0.222  17.6719  -6.0343  14.4679
 YUP  C04   C  CR6   0  -0.192  17.3578  -4.7233  14.8089
 YUP  C05   C  CR16  0  -0.224  16.2760  -4.0768  14.2243
 YUP  C06   C  CR16  0  -0.293  15.5201  -4.7507  13.2775
 YUP  C11   C  CH2   0  -0.288  20.4391  -4.0813  14.2319
 YUP  C12   C  CH2   0  -0.358  19.2368  -1.9166  14.2504
 YUP  C23   C  CH1   0  -0.420  22.9146   1.8256  20.2060
 YUP  C25   C  CH2   0  -0.471  21.4103   2.0589  20.3390
 YUP  C29   C  CR6   0   0.176  18.1448   0.8716  17.7035
 YUP  C30   C  CR16  0  -0.479  17.9933  -0.0868  18.7050
 YUP  C31   C  CR6   0   0.569  17.7444   0.3276  19.9971
 YUP  C32   C  CR16  0  -0.574  17.6342   1.6592  20.3538
 YUP  C33   C  CR6   0   0.563  17.7870   2.5809  19.3383
 YUP  C34   C  CR16  0  -0.498  18.0481   2.2205  18.0299
 YUP  C37   C  CH1   0  -0.264  21.8828  -3.6111  14.0847
 YUP  C38   C  CH3   0  -0.649  22.6271  -4.6161  13.2111
 YUP  C39   C  CH3   0  -0.657  22.5621  -3.4527  15.4379
 YUP  C40   C  CH1   0  -0.006  14.9972  -6.7812  11.8735
 YUP  C41   C  CH3   0  -0.670  13.9572  -7.6595  12.5509
 YUP  F35   F  F     0  -0.310  17.5945  -0.5976  20.9554
 YUP  F36   F  F     0  -0.313  17.6797   3.8832  19.6394
 YUP  N10   N  N     0  -0.562  19.5849  -3.1426  14.9712
 YUP  N16   N  NH1   0  -0.667  20.8124   0.6442  16.6008
 YUP  O08   O  OS    0  -0.641  17.6537  -2.7600  16.5235
 YUP  O09   O  OS    0  -0.643  19.0778  -4.8087  16.7755
 YUP  O14   O  OH1   0  -0.665  19.8330   0.2940  13.7478
 YUP  O18   O  O     0  -0.508  21.7597  -0.7722  18.1101
 YUP  O19   O  O2    0  -0.492  22.5027   1.3418  17.8296
 YUP  O22   O  O2    0  -0.496  24.2326   3.3947  19.0098
 YUP  O27   O  O2    0  -0.490  22.4245   4.1516  20.2095
 YUP  O42   O  OH1   0  -0.653  15.7845  -7.6097  11.0500
 YUP  S07   S  S     0   1.361  18.4186  -3.8393  15.9179
 YUP  H131  H  HCH1  0   0.240  21.1222  -1.0139  14.6959
 YUP  H151  H  HCH1  0   0.265  19.7919  -1.1234  16.7817
 YUP  H201  H  HCH1  0   0.269  23.7305   0.1690  19.0164
 YUP  H211  H  HCH2  0   0.252  24.8828   2.1318  17.5315
 YUP  H212  H  HCH2  0   0.223  25.4960   1.7473  19.1481
 YUP  H241  H  HCH1  0   0.219  24.1264   3.4903  21.0606
 YUP  H261  H  HCH2  0   0.234  20.3870   3.9989  20.2313
 YUP  H262  H  HCH2  0   0.215  21.1305   3.4826  18.7133
 YUP  H282  H  HCH2  0   0.259  18.3861   1.3344  15.6371
 YUP  H281  H  HCH2  0   0.272  17.6202  -0.2110  15.9421
 YUP  H031  H  HCR6  0   0.284  18.5015  -6.5484  14.9339
 YUP  H051  H  HCR6  0   0.283  16.0187  -3.0612  14.4944
 YUP  H061  H  HCR6  0   0.264  14.6793  -4.2465  12.8158
 YUP  H112  H  HCH2  0   0.250  20.0041  -4.2658  13.2425
 YUP  H111  H  HCH2  0   0.261  20.4602  -5.0362  14.7582
 YUP  H121  H  HCH2  0   0.277  18.1716  -1.6941  14.3298
 YUP  H122  H  HCH2  0   0.275  19.4307  -2.0814  13.1874
 YUP  H231  H  HCH1  0   0.289  23.3085   1.2480  21.0424
 YUP  H251  H  HCH2  0   0.258  21.1316   2.0248  21.3936
 YUP  H252  H  HCH2  0   0.255  20.7846   1.3288  19.8276
 YUP  H301  H  HCR6  0   0.278  18.0514  -1.1435  18.4781
 YUP  H321  H  HCR6  0   0.299  17.4324   1.9609  21.3732
 YUP  H341  H  HCR6  0   0.276  18.1605   2.9832  17.2696
 YUP  H371  H  HCH1  0   0.235  21.8957  -2.6502  13.5597
 YUP  H381  H  HCH3  0   0.234  23.6636  -4.3108  13.0660
 YUP  H383  H  HCH3  0   0.219  22.6335  -5.6064  13.6720
 YUP  H382  H  HCH3  0   0.230  22.1680  -4.7096  12.2255
 YUP  H392  H  HCH3  0   0.233  22.0538  -2.7296  16.0756
 YUP  H391  H  HCH3  0   0.218  22.5845  -4.4061  15.9714
 YUP  H393  H  HCH3  0   0.229  23.5931  -3.1178  15.3165
 YUP  H401  H  HCH1  0   0.226  14.4706  -6.0260  11.2738
 YUP  H412  H  HCH3  0   0.237  13.2999  -7.0565  13.1762
 YUP  H411  H  HCH3  0   0.241  13.3417  -8.1702  11.8093
 YUP  H413  H  HCH3  0   0.232  14.4317  -8.4104  13.1851
 YUP  H161  H  HNH1  0   0.401  20.8133   1.5977  16.2695
 YUP  H141  H  HOH1  0   0.455  20.5201   0.9632  13.8238
 YUP  H421  H  HOH1  0   0.451  16.4021  -7.0562  10.5608
 YUP  H021  H  HCR6  0   0.265  17.1652  -7.7063  13.2464

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
 YUP  O42  C40   single    1.409  0.020  1.409
 YUP  C40  C41   single    1.520  0.020  1.520
 YUP  C40  C01   single    1.514  0.020  1.514
 YUP  C01  C06   aromatic  1.391  0.020  1.391
 YUP  C01  C02   aromatic  1.393  0.020  1.393
 YUP  C38  C37   single    1.526  0.020  1.526
 YUP  C06  C05   aromatic  1.386  0.020  1.386
 YUP  C02  C03   aromatic  1.384  0.020  1.384
 YUP  O14  C13   single    1.410  0.020  1.410
 YUP  C11  C37   single    1.525  0.020  1.525
 YUP  C11  N10   single    1.469  0.020  1.469
 YUP  C05  C04   aromatic  1.389  0.020  1.389
 YUP  C37  C39   single    1.522  0.020  1.522
 YUP  C12  C13   single    1.529  0.020  1.529
 YUP  C12  N10   single    1.464  0.020  1.464
 YUP  C03  C04   aromatic  1.391  0.020  1.391
 YUP  C13  C15   single    1.537  0.020  1.537
 YUP  N10  S07   single    1.656  0.020  1.656
 YUP  C04  S07   single    1.771  0.020  1.771
 YUP  S07  O08   double    1.455  0.020  1.455
 YUP  S07  O09   double    1.452  0.020  1.452
 YUP  C15  C28   single    1.532  0.020  1.532
 YUP  C15  N16   single    1.448  0.020  1.448
 YUP  C28  C29   single    1.504  0.020  1.504
 YUP  N16  C17   single    1.344  0.020  1.344
 YUP  C29  C34   aromatic  1.391  0.020  1.391
 YUP  C29  C30   aromatic  1.394  0.020  1.394
 YUP  C17  O19   single    1.341  0.020  1.341
 YUP  C17  O18   double    1.214  0.020  1.214
 YUP  C34  C33   aromatic  1.382  0.020  1.382
 YUP  O19  C20   single    1.425  0.020  1.425
 YUP  C30  C31   aromatic  1.380  0.020  1.380
 YUP  O22  C21   single    1.410  0.020  1.410
 YUP  O22  C24   single    1.409  0.020  1.409
 YUP  C21  C20   single    1.517  0.020  1.517
 YUP  C20  C23   single    1.536  0.020  1.536
 YUP  O27  C26   single    1.424  0.020  1.424
 YUP  O27  C24   single    1.386  0.020  1.386
 YUP  C33  F36   single    1.341  0.020  1.341
 YUP  C33  C32   aromatic  1.380  0.020  1.380
 YUP  C26  C25   single    1.523  0.020  1.523
 YUP  C24  C23   single    1.548  0.020  1.548
 YUP  C31  C32   aromatic  1.383  0.020  1.383
 YUP  C31  F35   single    1.340  0.020  1.340
 YUP  C25  C23   single    1.528  0.020  1.528
 YUP  C13  H131  single    0.970  0.020  1.090
 YUP  C15  H151  single    0.970  0.020  1.090
 YUP  C20  H201  single    0.970  0.020  1.090
 YUP  C21  H211  single    0.970  0.020  1.090
 YUP  C21  H212  single    0.970  0.020  1.090
 YUP  C24  H241  single    0.970  0.020  1.090
 YUP  C26  H261  single    0.970  0.020  1.090
 YUP  C26  H262  single    0.970  0.020  1.090
 YUP  C28  H282  single    0.970  0.020  1.090
 YUP  C28  H281  single    0.970  0.020  1.090
 YUP  C02  H021  single    0.930  0.020  1.080
 YUP  C03  H031  single    0.930  0.020  1.080
 YUP  C05  H051  single    0.930  0.020  1.080
 YUP  C06  H061  single    0.930  0.020  1.080
 YUP  C11  H112  single    0.970  0.020  1.090
 YUP  C11  H111  single    0.970  0.020  1.090
 YUP  C12  H121  single    0.970  0.020  1.090
 YUP  C12  H122  single    0.970  0.020  1.090
 YUP  C23  H231  single    0.970  0.020  1.090
 YUP  C25  H251  single    0.970  0.020  1.090
 YUP  C25  H252  single    0.970  0.020  1.090
 YUP  C30  H301  single    0.930  0.020  1.080
 YUP  C32  H321  single    0.930  0.020  1.080
 YUP  C34  H341  single    0.930  0.020  1.080
 YUP  C37  H371  single    0.970  0.020  1.090
 YUP  C38  H381  single    0.970  0.020  1.090
 YUP  C38  H383  single    0.970  0.020  1.090
 YUP  C38  H382  single    0.970  0.020  1.090
 YUP  C39  H392  single    0.970  0.020  1.090
 YUP  C39  H391  single    0.970  0.020  1.090
 YUP  C39  H393  single    0.970  0.020  1.090
 YUP  C40  H401  single    0.970  0.020  1.090
 YUP  C41  H412  single    0.970  0.020  1.090
 YUP  C41  H411  single    0.970  0.020  1.090
 YUP  C41  H413  single    0.970  0.020  1.090
 YUP  N16  H161  single    0.860  0.020  1.020
 YUP  O14  H141  single    0.850  0.020  0.980
 YUP  O42  H421  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
 YUP  H131  C13  O14   110.48  3.000
 YUP  H131  C13  C12   107.80  3.000
 YUP  O14   C13  C12   105.73  3.000
 YUP  H131  C13  C15   106.10  3.000
 YUP  C12   C13  C15   114.26  3.000
 YUP  O14   C13  C15   112.43  3.000
 YUP  H151  C15  N16   106.83  3.000
 YUP  H151  C15  C28   109.37  3.000
 YUP  N16   C15  C28   109.05  3.000
 YUP  H151  C15  C13   107.52  3.000
 YUP  N16   C15  C13   110.23  3.000
 YUP  C28   C15  C13   113.62  3.000
 YUP  O19   C17  O18   124.13  3.000
 YUP  O18   C17  N16   125.61  3.000
 YUP  O19   C17  N16   110.26  3.000
 YUP  H201  C20  O19   110.27  3.000
 YUP  H201  C20  C23   112.48  3.000
 YUP  O19   C20  C23   112.29  3.000
 YUP  H201  C20  C21   112.02  3.000
 YUP  C23   C20  C21   101.66  3.000
 YUP  O19   C20  C21   107.78  3.000
 YUP  H212  C21  H211  108.08  3.000
 YUP  H212  C21  O22   111.51  3.000
 YUP  H211  C21  O22   109.44  3.000
 YUP  H212  C21  C20   109.09  3.000
 YUP  H211  C21  C20   113.50  3.000
 YUP  O22   C21  C20   105.26  3.000
 YUP  H241  C24  O27   107.95  3.000
 YUP  H241  C24  O22   109.69  3.000
 YUP  O27   C24  O22   110.64  3.000
 YUP  H241  C24  C23   113.84  3.000
 YUP  O27   C24  C23   108.09  3.000
 YUP  O22   C24  C23   106.63  3.000
 YUP  H262  C26  H261  107.98  3.000
 YUP  H262  C26  O27   111.33  3.000
 YUP  H261  C26  O27   108.03  3.000
 YUP  H262  C26  C25   111.66  3.000
 YUP  H261  C26  C25   113.38  3.000
 YUP  O27   C26  C25   104.42  3.000
 YUP  H281  C28  H282  106.79  3.000
 YUP  H281  C28  C29   109.55  3.000
 YUP  H282  C28  C29   109.38  3.000
 YUP  H281  C28  C15   109.49  3.000
 YUP  H282  C28  C15   109.50  3.000
 YUP  C29   C28  C15   111.99  3.000
 YUP  C40   C01  C06   120.58  3.000
 YUP  C06   C01  C02   118.95  3.000
 YUP  C40   C01  C02   120.46  3.000
 YUP  H021  C02  C03   119.12  3.000
 YUP  H021  C02  C01   120.11  3.000
 YUP  C03   C02  C01   120.76  3.000
 YUP  H031  C03  C04   121.05  3.000
 YUP  H031  C03  C02   119.56  3.000
 YUP  C04   C03  C02   119.39  3.000
 YUP  S07   C04  C05   119.84  3.000
 YUP  S07   C04  C03   119.26  3.000
 YUP  C05   C04  C03   120.76  3.000
 YUP  H051  C05  C06   119.81  3.000
 YUP  H051  C05  C04   121.13  3.000
 YUP  C06   C05  C04   119.06  3.000
 YUP  H061  C06  C05   119.20  3.000
 YUP  H061  C06  C01   119.74  3.000
 YUP  C05   C06  C01   121.05  3.000
 YUP  H111  C11  H112  107.21  3.000
 YUP  H111  C11  N10   109.15  3.000
 YUP  H112  C11  N10   109.33  3.000
 YUP  H111  C11  C37   107.35  3.000
 YUP  H112  C11  C37   109.89  3.000
 YUP  N10   C11  C37   113.70  3.000
 YUP  H122  C12  H121  105.94  3.000
 YUP  H122  C12  N10   108.08  3.000
 YUP  H121  C12  N10   111.53  3.000
 YUP  H122  C12  C13   108.10  3.000
 YUP  H121  C12  C13   110.37  3.000
 YUP  N10   C12  C13   112.51  3.000
 YUP  H231  C23  C25   111.71  3.000
 YUP  H231  C23  C24   111.21  3.000
 YUP  C25   C23  C24   102.92  3.000
 YUP  H231  C23  C20   108.57  3.000
 YUP  C25   C23  C20   117.99  3.000
 YUP  C24   C23  C20   104.00  3.000
 YUP  H252  C25  H251  106.62  3.000
 YUP  H252  C25  C23   114.98  3.000
 YUP  H251  C25  C23   109.31  3.000
 YUP  H252  C25  C26   113.17  3.000
 YUP  H251  C25  C26   109.93  3.000
 YUP  C23   C25  C26   102.77  3.000
 YUP  C34   C29  C30   119.36  3.000
 YUP  C30   C29  C28   120.49  3.000
 YUP  C34   C29  C28   120.15  3.000
 YUP  H301  C30  C31   119.95  3.000
 YUP  H301  C30  C29   120.97  3.000
 YUP  C31   C30  C29   119.07  3.000
 YUP  F35   C31  C32   118.12  3.000
 YUP  F35   C31  C30   118.84  3.000
 YUP  C32   C31  C30   123.04  3.000
 YUP  H321  C32  C33   121.85  3.000
 YUP  H321  C32  C31   121.76  3.000
 YUP  C33   C32  C31   116.39  3.000
 YUP  F36   C33  C34   118.75  3.000
 YUP  F36   C33  C32   118.33  3.000
 YUP  C34   C33  C32   122.92  3.000
 YUP  H341  C34  C33   120.05  3.000
 YUP  H341  C34  C29   120.73  3.000
 YUP  C33   C34  C29   119.22  3.000
 YUP  H371  C37  C39   109.25  3.000
 YUP  H371  C37  C38   107.33  3.000
 YUP  C39   C37  C38   111.09  3.000
 YUP  H371  C37  C11   109.14  3.000
 YUP  C39   C37  C11   111.63  3.000
 YUP  C38   C37  C11   108.29  3.000
 YUP  H382  C38  H383  107.82  3.000
 YUP  H382  C38  H381  107.68  3.000
 YUP  H383  C38  H381  107.72  3.000
 YUP  H382  C38  C37   111.62  3.000
 YUP  H383  C38  C37   111.01  3.000
 YUP  H381  C38  C37   110.82  3.000
 YUP  H393  C39  H391  107.63  3.000
 YUP  H393  C39  H392  107.59  3.000
 YUP  H391  C39  H392  107.63  3.000
 YUP  H393  C39  C37   110.77  3.000
 YUP  H391  C39  C37   110.63  3.000
 YUP  H392  C39  C37   112.40  3.000
 YUP  H401  C40  O42   110.67  3.000
 YUP  H401  C40  C41   108.20  3.000
 YUP  O42   C40  C41   107.64  3.000
 YUP  H401  C40  C01   107.86  3.000
 YUP  C41   C40  C01   110.50  3.000
 YUP  O42   C40  C01   111.92  3.000
 YUP  H413  C41  H411  108.56  3.000
 YUP  H413  C41  H412  108.04  3.000
 YUP  H411  C41  H412  108.00  3.000
 YUP  H413  C41  C40   111.03  3.000
 YUP  H411  C41  C40   110.70  3.000
 YUP  H412  C41  C40   110.41  3.000
 YUP  S07   N10  C12   117.80  3.000
 YUP  S07   N10  C11   115.37  3.000
 YUP  C12   N10  C11   115.19  3.000
 YUP  H161  N16  C17   118.02  3.000
 YUP  H161  N16  C15   118.40  3.000
 YUP  C17   N16  C15   123.16  3.000
 YUP  H141  O14  C13   109.01  3.000
 YUP  C20   O19  C17   118.41  3.000
 YUP  C24   O22  C21   108.16  3.000
 YUP  C26   O27  C24   109.34  3.000
 YUP  H421  O42  C40   108.51  3.000
 YUP  O09   S07  O08   119.20  3.000
 YUP  O09   S07  N10   107.38  3.000
 YUP  O08   S07  N10   107.22  3.000
 YUP  O09   S07  C04   107.97  3.000
 YUP  O08   S07  C04   108.42  3.000
 YUP  N10   S07  C04   105.90  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
 YUP  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 YUP  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 YUP  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 YUP  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 YUP  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 YUP  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 YUP  CONST_07  C32   C33  C34  C29     0.00   0.0  0
 YUP  CONST_08  C32   C31  C30  C29     0.00   0.0  0
 YUP  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 YUP  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 YUP  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 YUP  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 YUP  CONST_13  C33   C34  C29  C28   180.00   0.0  0
 YUP  CONST_14  C31   C30  C29  C28   180.00   0.0  0
 YUP  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 YUP  CONST_16  C40   C01  C02  C03   180.00   0.0  0
 YUP  CONST_17  C40   C01  C06  C05   180.00   0.0  0
 YUP  CONST_18  S07   C04  C05  C06   180.00   0.0  0
 YUP  CONST_19  F36   C33  C34  C29   180.00   0.0  0
 YUP  CONST_20  F35   C31  C30  C29   180.00   0.0  0
 YUP  CONST_21  F36   C33  C32  C31   180.00   0.0  0
 YUP  CONST_22  F35   C31  C32  C33   180.00   0.0  0
 YUP  CONST_23  H051  C05  C06  C01   180.00   0.0  0
 YUP  CONST_24  H031  C03  C02  C01   180.00   0.0  0
 YUP  CONST_25  H061  C06  C01  C02   180.00   0.0  0
 YUP  CONST_26  H051  C05  C04  C03   180.00   0.0  0
 YUP  CONST_27  H061  C06  C05  C04   180.00   0.0  0
 YUP  CONST_28  H021  C02  C03  C04   180.00   0.0  0
 YUP  CONST_29  H031  C03  C04  C05   180.00   0.0  0
 YUP  CONST_30  H021  C02  C01  C06   180.00   0.0  0
 YUP  CONST_31  H341  C34  C29  C30   180.00   0.0  0
 YUP  CONST_32  H321  C32  C31  C30   180.00   0.0  0
 YUP  CONST_33  H341  C34  C33  C32   180.00   0.0  0
 YUP  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 YUP  CONST_35  H301  C30  C29  C34   180.00   0.0  0
 YUP  CONST_36  H321  C32  C33  C34   180.00   0.0  0
 YUP  Var_01    C24   O22  C21  C20    38.11  30.0  1
 YUP  Var_02    C25   C26  O27  C24    33.63  30.0  1
 YUP  Var_03    O27   C26  C25  C23   -34.73  30.0  1
 YUP  Var_04    H211  C21  O22  C24   160.43  30.0  1
 YUP  Var_05    H212  C21  O22  C24   -80.05  30.0  1
 YUP  Var_06    H261  C26  O27  C24   154.60  30.0  1
 YUP  Var_07    H262  C26  O27  C24   -87.00  30.0  1
 YUP  Var_08    H261  C26  C25  C23  -152.07  30.0  1
 YUP  Var_09    H262  C26  C25  C23    85.68  30.0  1
 YUP  Var_10    H251  C25  C26  O27    81.56  30.0  1
 YUP  Var_11    H252  C25  C26  O27  -159.35  30.0  1
 YUP  Var_12    C34   C29  C28  C15   115.03  30.0  2
 YUP  Var_13    C30   C29  C28  C15   -64.84  30.0  2
 YUP  Var_14    N10   S07  C04  C03    87.51  30.0  2
 YUP  Var_15    O08   S07  C04  C03  -157.70  30.0  2
 YUP  Var_16    O09   S07  C04  C03   -27.25  30.0  2
 YUP  Var_17    N10   S07  C04  C05   -88.34  30.0  2
 YUP  Var_18    O08   S07  C04  C05    26.46  30.0  2
 YUP  Var_19    O09   S07  C04  C05   156.90  30.0  2
 YUP  Var_20    H282  C28  C29  C30   173.58  30.0  2
 YUP  Var_21    H281  C28  C29  C30    56.84  30.0  2
 YUP  Var_22    H282  C28  C29  C34    -6.55  30.0  2
 YUP  Var_23    H281  C28  C29  C34  -123.29  30.0  2
 YUP  Var_24    N16   C17  O19  C20   175.09  30.0  1
 YUP  Var_25    O18   C17  O19  C20    -5.22  30.0  1
 YUP  Var_26    C11   N10  S07  C04   -62.35  30.0  1
 YUP  Var_27    C12   N10  S07  C04    79.13  30.0  1
 YUP  Var_28    C11   N10  C12  C13  -101.94  30.0  3
 YUP  Var_29    S07   N10  C12  C13   116.51  30.0  3
 YUP  Var_30    O19   C17  N16  C15  -177.18  30.0  2
 YUP  Var_31    O18   C17  N16  C15     3.14  30.0  2
 YUP  Var_32    O08   S07  N10  C11  -177.97  30.0  3
 YUP  Var_33    O09   S07  N10  C11    52.81  30.0  3
 YUP  Var_34    C37   C11  N10  C12    72.32  30.0  2
 YUP  Var_35    O08   S07  N10  C12   -36.49  30.0  3
 YUP  Var_36    O09   S07  N10  C12  -165.71  30.0  3
 YUP  Var_37    S07   N10  C11  C37  -145.19  30.0  3
 YUP  Var_38    N10   C11  C37  C38  -175.62  30.0  2
 YUP  Var_39    N10   C11  C37  C39    61.78  30.0  2
 YUP  Var_40    H381  C38  C37  C11   179.14  30.0  3
 YUP  Var_41    H383  C38  C37  C11   -61.19  30.0  3
 YUP  Var_42    H382  C38  C37  C11    59.12  30.0  3
 YUP  Var_43    H392  C39  C37  C11   -59.70  30.0  3
 YUP  Var_44    H391  C39  C37  C11    60.65  30.0  3
 YUP  Var_45    H393  C39  C37  C11   179.91  30.0  3
 YUP  Var_46    H121  C12  N10  C11   133.41  30.0  2
 YUP  Var_47    H122  C12  N10  C11    17.34  30.0  2
 YUP  Var_48    H112  C11  N10  C12   -50.90  30.0  2
 YUP  Var_49    H111  C11  N10  C12  -167.87  30.0  2
 YUP  Var_50    H112  C11  C37  C38   -52.72  30.0  2
 YUP  Var_51    H111  C11  C37  C38    63.56  30.0  2
 YUP  Var_52    H392  C39  C37  C38   179.32  30.0  3
 YUP  Var_53    H391  C39  C37  C38   -60.34  30.0  3
 YUP  Var_54    H393  C39  C37  C38    58.93  30.0  3
 YUP  Var_55    H381  C38  C37  C39   -57.93  30.0  3
 YUP  Var_56    H383  C38  C37  C39    61.74  30.0  3
 YUP  Var_57    H382  C38  C37  C39  -177.95  30.0  3
 YUP  Var_58    H112  C11  C37  C39  -175.32  30.0  2
 YUP  Var_59    H111  C11  C37  C39   -59.04  30.0  2
 YUP  Var_60    H371  C37  C11  N10   -59.08  30.0  3
 YUP  Var_61    H161  N16  C17  O18   175.59  30.0  2
 YUP  Var_62    H161  N16  C17  O19    -4.72  30.0  2
 YUP  Var_63    H112  C11  N10  S07    91.60  30.0  2
 YUP  Var_64    H111  C11  N10  S07   -25.38  30.0  2
 YUP  Var_65    H121  C12  N10  S07    -8.14  30.0  2
 YUP  Var_66    H122  C12  N10  S07  -124.20  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
 YUP  chir_01  C13  O14  C12  C15  positiv
 YUP  chir_02  C15  N16  C28  C13  negativ
 YUP  chir_03  C20  O19  C21  C23  negativ
 YUP  chir_04  C24  O22  O27  C23  negativ
 YUP  chir_05  C23  C20  C24  C25  negativ
 YUP  chir_06  C40  O42  C41  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
 YUP  plan-1  C01   0.020
 YUP  plan-1  C02   0.020
 YUP  plan-1  C03   0.020
 YUP  plan-1  C04   0.020
 YUP  plan-1  C05   0.020
 YUP  plan-1  C06   0.020
 YUP  plan-1  C40   0.020
 YUP  plan-1  S07   0.020
 YUP  plan-1  H031  0.020
 YUP  plan-1  H051  0.020
 YUP  plan-1  H061  0.020
 YUP  plan-1  H021  0.020
 YUP  plan-2  C28   0.020
 YUP  plan-2  C29   0.020
 YUP  plan-2  C30   0.020
 YUP  plan-2  C31   0.020
 YUP  plan-2  C32   0.020
 YUP  plan-2  C33   0.020
 YUP  plan-2  C34   0.020
 YUP  plan-2  F35   0.020
 YUP  plan-2  F36   0.020
 YUP  plan-2  H301  0.020
 YUP  plan-2  H321  0.020
 YUP  plan-2  H341  0.020
 YUP  plan-3  C17   0.020
 YUP  plan-3  N16   0.020
 YUP  plan-3  O18   0.020
 YUP  plan-3  O19   0.020

