# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 31 01:45:52 2022
#   Inital geometry file: a 273 line input string
#   Ligand name: (2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@H](CO)CO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O
#
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
 YUY  YUY  '(2R)-2-(hydroxymethyl)-4-{[(25R)-10alpha,14beta,17beta-spirost-5-en-3beta-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  ligand  131  59  .  2022-03-31  2022-03-31
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YUY
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
 YUY  C8   C  CR15  0  -0.196  147.4365  170.3349  185.4546
 YUY  C5   C  CH2   0  -0.161  145.7816  170.2950  179.6487
 YUY  C6   C  C     0   0.084  146.6374  170.3333  183.2134
 YUY  O6   O  O2    0  -0.506  149.3492  168.3670  201.8434
 YUY  C2   C  CH2   0  -0.430  145.2240  167.8922  179.8806
 YUY  C4   C  CR5   0   0.541  146.9232  169.0610  181.3422
 YUY  C    C  CH3   0  -0.659  144.0592  169.2998  178.1309
 YUY  O    O  O2    0  -0.511  146.9701  170.0943  180.3908
 YUY  C1   C  CH1   0  -0.263  145.3512  169.0470  178.8931
 YUY  O1   O  O     0  -0.522  146.0152  169.3801  182.3666
 YUY  O2   O  O2    0  -0.497  149.1377  170.9305  193.1856
 YUY  C3   C  CH2   0  -0.473  146.4994  167.7469  180.7020
 YUY  O3   O  O2    0  -0.496  147.9175  171.2894  197.4998
 YUY  O4   O  O2    0  -0.494  149.4684  170.2166  198.7210
 YUY  C7   C  CH2   0  -0.485  146.1322  170.2837  184.6598
 YUY  O7   O  O2    0  -0.493  150.4569  167.1191  203.2502
 YUY  C9   C  CH1   0  -0.244  147.4043  170.0699  186.9495
 YUY  O9   O  OH1   0  -0.669  149.1007  165.1191  205.0448
 YUY  C10  C  CH2   0  -0.450  146.5184  171.0848  187.6624
 YUY  O10  O  OH1   0  -0.660  149.5927  164.1223  201.6179
 YUY  C11  C  C1    0  -0.329  146.7255  171.0905  189.1412
 YUY  O11  O  OH1   0  -0.668  147.5912  166.7342  203.0883
 YUY  C12  C  C     0   0.206  147.7397  170.4969  189.7693
 YUY  O12  O  OH1   0  -0.687  146.5873  168.3584  200.9507
 YUY  C13  C  CH2   0  -0.537  147.8167  170.5097  191.2735
 YUY  O13  O  OH1   0  -0.667  145.9269  170.5516  199.2945
 YUY  C14  C  CH1   0   0.110  149.1663  171.0026  191.7777
 YUY  C15  C  CH2   0  -0.484  150.2815  170.1808  191.1475
 YUY  C16  C  CH2   0  -0.427  150.2011  170.2607  189.6284
 YUY  C17  C  CT    0  -0.127  148.8609  169.7813  189.0338
 YUY  C18  C  CH3   0  -0.676  148.7111  168.2656  189.2493
 YUY  C19  C  CH1   0  -0.181  148.8310  170.1423  187.5249
 YUY  C20  C  CH2   0  -0.453  149.8548  169.3465  186.7004
 YUY  C21  C  CH2   0  -0.406  149.7920  169.6368  185.2003
 YUY  C22  C  CR5   0  -0.029  148.3816  169.4182  184.6639
 YUY  C23  C  CH3   0  -0.704  147.9947  167.9400  184.7989
 YUY  C24  C  C     0  -0.264  148.1363  169.9469  183.2337
 YUY  C25  C  CR15  0  -0.271  148.2982  168.9999  182.0381
 YUY  C26  C  CH3   0  -0.655  149.4943  169.3029  181.1506
 YUY  C27  C  CH2   0  -0.162  150.2349  171.5244  193.8408
 YUY  C28  C  CH2   0  -0.451  149.9167  171.6702  195.3160
 YUY  C29  C  CH1   0  -0.304  148.7350  172.5859  195.6477
 YUY  C30  C  CH2   0  -0.137  148.4337  172.5631  197.1417
 YUY  C31  C  CH1   0   0.310  148.2159  170.8569  198.7690
 YUY  C32  C  CH1   0  -0.004  147.1515  169.8688  199.2277
 YUY  C33  C  CH1   0  -0.002  147.5558  169.3044  200.5845
 YUY  C34  C  CH1   0  -0.021  148.9647  168.7193  200.5285
 YUY  C35  C  CH1   0  -0.005  149.9383  169.7650  199.9727
 YUY  C36  C  CH2   0  -0.159  151.3269  169.1939  199.7758
 YUY  C37  C  CH1   0   0.301  149.7185  167.0426  202.0691
 YUY  C38  C  CH1   0  -0.023  148.5108  166.1166  202.2181
 YUY  C39  C  CH1   0  -0.031  148.9677  164.7406  202.7173
 YUY  C40  C  CH1   0   0.017  149.9073  164.8361  203.9243
 YUY  C41  C  CH1   0  -0.056  150.9944  165.9022  203.7323
 YUY  C42  C  CH2   0  -0.184  152.1907  165.4514  202.8915
 YUY  C43  C  CH2   0  -0.175  148.9298  174.0195  195.1763
 YUY  H1   H  HCR5  0   0.212  147.8363  171.3551  185.3325
 YUY  H2   H  HCH2  0   0.227  145.9929  171.1103  178.9531
 YUY  H3   H  HCH2  0   0.192  144.9614  170.6313  180.2980
 YUY  H4   H  H     0   0.216  146.4989  171.3410  182.8043
 YUY  H5   H  HCH2  0   0.217  144.3712  168.0757  180.5429
 YUY  H6   H  HCH2  0   0.232  145.0106  166.9603  179.3511
 YUY  H7   H  HCH3  0   0.230  143.7625  168.4180  177.5616
 YUY  H8   H  HCH3  0   0.217  143.2418  169.5429  178.8136
 YUY  H9   H  HCH3  0   0.227  144.1646  170.1281  177.4281
 YUY  H10  H  HCH1  0   0.221  146.1408  168.8006  178.1725
 YUY  H11  H  HCH2  0   0.237  146.3809  166.9903  181.4811
 YUY  H12  H  HCH2  0   0.232  147.3164  167.4069  180.0581
 YUY  H13  H  HOH1  0   0.455  153.0728  169.8519  199.2676
 YUY  H14  H  HCH2  0   0.240  145.4576  171.1098  184.8897
 YUY  H15  H  HCH2  0   0.226  145.5855  169.3570  184.8539
 YUY  H16  H  HOH1  0   0.457  153.5118  164.0374  203.0347
 YUY  H17  H  HCH1  0   0.217  146.9911  169.0713  187.1323
 YUY  H19  H  HCH2  0   0.222  146.7100  172.0898  187.2623
 YUY  H20  H  HCH2  0   0.237  145.4648  170.8853  187.4440
 YUY  H21  H  HOH1  0   0.458  149.8867  163.2440  201.8803
 YUY  H22  H  H     0   0.220  145.9786  171.6112  189.7350
 YUY  H23  H  HOH1  0   0.462  146.9001  166.1005  203.3108
 YUY  H24  H  HOH1  0   0.460  146.7996  168.0026  201.8290
 YUY  H25  H  HCH2  0   0.243  147.0155  171.1324  191.6793
 YUY  H26  H  HCH2  0   0.231  147.6586  169.4985  191.6675
 YUY  H27  H  HOH1  0   0.450  145.2690  169.9482  199.6552
 YUY  H28  H  HCH1  0   0.189  149.2960  172.0529  191.4647
 YUY  H29  H  HOH1  0   0.452  150.1561  175.4859  195.5158
 YUY  H30  H  HCH2  0   0.222  150.2037  169.1437  191.4897
 YUY  H31  H  HCH2  0   0.241  151.2620  170.5437  191.4665
 YUY  H32  H  HCH2  0   0.236  151.0207  169.6833  189.1956
 YUY  H33  H  HCH2  0   0.221  150.3624  171.3011  189.3235
 YUY  H34  H  HCH3  0   0.236  148.5439  168.0135  190.2963
 YUY  H35  H  HCH3  0   0.233  147.8664  167.8667  188.6858
 YUY  H36  H  HCH3  0   0.227  149.6073  167.7293  188.9346
 YUY  H37  H  HCH1  0   0.205  149.1253  171.2009  187.4529
 YUY  H38  H  HCH2  0   0.225  149.7172  168.2746  186.8547
 YUY  H39  H  HCH2  0   0.234  150.8625  169.5700  187.0590
 YUY  H40  H  HCH2  0   0.222  150.5149  169.0053  184.6737
 YUY  H41  H  HCH2  0   0.210  150.0921  170.6749  185.0156
 YUY  H42  H  HCH3  0   0.241  147.9061  167.6282  185.8389
 YUY  H43  H  HCH3  0   0.234  147.0477  167.7039  184.3132
 YUY  H44  H  HCH3  0   0.231  148.7557  167.3003  184.3478
 YUY  H45  H  H     0   0.232  148.7505  170.8426  183.0956
 YUY  H46  H  HCR5  0   0.247  148.4091  167.9725  182.3930
 YUY  H47  H  HCH3  0   0.226  150.4193  169.1353  181.7043
 YUY  H48  H  HCH3  0   0.223  149.5199  168.6544  180.2728
 YUY  H49  H  HCH3  0   0.222  149.4988  170.3367  180.8071
 YUY  H50  H  HCH2  0   0.210  151.1393  170.9111  193.7372
 YUY  H51  H  HCH2  0   0.195  150.4701  172.4994  193.3909
 YUY  H52  H  HCH2  0   0.234  149.7298  170.6763  195.7303
 YUY  H53  H  HCH2  0   0.226  150.8174  172.0365  195.8162
 YUY  H54  H  HCH1  0   0.238  147.8434  172.2232  195.1248
 YUY  H55  H  HCH2  0   0.215  149.3412  172.7909  197.7099
 YUY  H56  H  HCH2  0   0.218  147.6907  173.3328  197.3857
 YUY  H57  H  HCH1  0   0.190  148.2572  171.6994  199.4847
 YUY  H58  H  HCH1  0   0.213  147.1129  169.0429  198.4988
 YUY  H59  H  HCH1  0   0.206  147.5796  170.1434  201.3010
 YUY  H60  H  HCH1  0   0.242  148.9662  167.8427  199.8646
 YUY  H61  H  HCH1  0   0.223  149.9938  170.6035  200.6870
 YUY  H62  H  HCH2  0   0.198  151.2715  168.3634  199.0579
 YUY  H63  H  HCH2  0   0.211  151.6630  168.7720  200.7302
 YUY  H64  H  HCH1  0   0.206  150.3299  166.6681  201.2319
 YUY  H65  H  HCH1  0   0.234  148.0671  165.9684  201.2229
 YUY  H66  H  HCH1  0   0.240  148.0801  164.1693  203.0299
 YUY  H67  H  HCH1  0   0.232  150.4011  163.8619  204.0462
 YUY  H68  H  HCH1  0   0.254  151.3934  166.1495  204.7228
 YUY  H69  H  HCH2  0   0.208  152.8524  166.3179  202.7599
 YUY  H70  H  HCH2  0   0.210  151.8832  165.1247  201.8942
 YUY  H71  H  HCH2  0   0.211  149.0410  174.0377  194.0846
 YUY  H72  H  HCH2  0   0.206  148.0174  174.5884  195.4020
 YUY  O5   O  OH1   0  -0.664  152.1855  170.2160  199.3333
 YUY  O14  O  OH1   0  -0.669  150.0547  174.5795  195.8187
 YUY  H18  H  HOH1  0   0.450  149.6457  165.0593  205.8355
 YUY  O8   O  OH1   0  -0.665  152.8295  164.4120  203.5980

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
 YUY  C    C1   single  1.521  0.020  1.521
 YUY  C1   C5   single  1.521  0.020  1.521
 YUY  C1   C2   single  1.525  0.020  1.525
 YUY  C5   O    single  1.415  0.020  1.415
 YUY  C2   C3   single  1.524  0.020  1.524
 YUY  O    C4   single  1.405  0.020  1.405
 YUY  C3   C4   single  1.522  0.020  1.522
 YUY  C26  C25  single  1.520  0.020  1.520
 YUY  C4   C25  single  1.542  0.020  1.542
 YUY  C4   O1   single  1.406  0.020  1.406
 YUY  C25  C24  single  1.534  0.020  1.534
 YUY  O1   C6   single  1.419  0.020  1.419
 YUY  C24  C6   single  1.548  0.020  1.548
 YUY  C24  C22  single  1.544  0.020  1.544
 YUY  C6   C7   single  1.533  0.020  1.533
 YUY  C22  C23  single  1.534  0.020  1.534
 YUY  C22  C21  single  1.525  0.020  1.525
 YUY  C22  C8   single  1.536  0.020  1.536
 YUY  C7   C8   single  1.528  0.020  1.528
 YUY  C21  C20  single  1.529  0.020  1.529
 YUY  C8   C9   single  1.519  0.020  1.519
 YUY  C20  C19  single  1.537  0.020  1.537
 YUY  C9   C19  single  1.540  0.020  1.540
 YUY  C9   C10  single  1.524  0.020  1.524
 YUY  C19  C17  single  1.552  0.020  1.552
 YUY  C10  C11  single  1.493  0.020  1.493
 YUY  C17  C16  single  1.543  0.020  1.543
 YUY  C17  C18  single  1.538  0.020  1.538
 YUY  C17  C12  single  1.520  0.020  1.520
 YUY  C11  C12  double  1.332  0.020  1.332
 YUY  C16  C15  single  1.523  0.020  1.523
 YUY  C12  C13  single  1.506  0.020  1.506
 YUY  C15  C14  single  1.522  0.020  1.522
 YUY  C13  C14  single  1.523  0.020  1.523
 YUY  C14  O2   single  1.410  0.020  1.410
 YUY  O2   C27  single  1.409  0.020  1.409
 YUY  C27  C28  single  1.516  0.020  1.516
 YUY  C28  C29  single  1.531  0.020  1.531
 YUY  C29  C43  single  1.522  0.020  1.522
 YUY  C29  C30  single  1.524  0.020  1.524
 YUY  C43  O14  single  1.411  0.020  1.411
 YUY  O3   C30  single  1.420  0.020  1.420
 YUY  O3   C31  single  1.374  0.020  1.374
 YUY  O13  C32  single  1.404  0.020  1.404
 YUY  C32  C31  single  1.523  0.020  1.523
 YUY  C32  C33  single  1.524  0.020  1.524
 YUY  C31  O4   single  1.408  0.020  1.408
 YUY  O4   C35  single  1.411  0.020  1.411
 YUY  O12  C33  single  1.402  0.020  1.402
 YUY  C33  C34  single  1.527  0.020  1.527
 YUY  O5   C36  single  1.406  0.020  1.406
 YUY  C35  C36  single  1.514  0.020  1.514
 YUY  C35  C34  single  1.533  0.020  1.533
 YUY  C34  O6   single  1.415  0.020  1.415
 YUY  O10  C39  single  1.408  0.020  1.408
 YUY  O6   C37  single  1.393  0.020  1.393
 YUY  C37  C38  single  1.529  0.020  1.529
 YUY  C37  O7   single  1.395  0.020  1.395
 YUY  C42  O8   single  1.410  0.020  1.410
 YUY  C42  C41  single  1.530  0.020  1.530
 YUY  C38  C39  single  1.533  0.020  1.533
 YUY  C38  O11  single  1.409  0.020  1.409
 YUY  C39  C40  single  1.533  0.020  1.533
 YUY  O7   C41  single  1.415  0.020  1.415
 YUY  C41  C40  single  1.535  0.020  1.535
 YUY  C40  O9   single  1.409  0.020  1.409
 YUY  C8   H1   single  0.970  0.020  1.090
 YUY  C5   H2   single  0.970  0.020  1.090
 YUY  C5   H3   single  0.970  0.020  1.090
 YUY  C6   H4   single  0.970  0.020  1.090
 YUY  C2   H5   single  0.970  0.020  1.090
 YUY  C2   H6   single  0.970  0.020  1.090
 YUY  C    H7   single  0.970  0.020  1.090
 YUY  C    H8   single  0.970  0.020  1.090
 YUY  C    H9   single  0.970  0.020  1.090
 YUY  C1   H10  single  0.970  0.020  1.090
 YUY  C3   H11  single  0.970  0.020  1.090
 YUY  C3   H12  single  0.970  0.020  1.090
 YUY  O5   H13  single  0.850  0.020  0.980
 YUY  C7   H14  single  0.970  0.020  1.090
 YUY  C7   H15  single  0.970  0.020  1.090
 YUY  O8   H16  single  0.850  0.020  0.980
 YUY  C9   H17  single  0.970  0.020  1.090
 YUY  O9   H18  single  0.850  0.020  0.980
 YUY  C10  H19  single  0.970  0.020  1.090
 YUY  C10  H20  single  0.970  0.020  1.090
 YUY  O10  H21  single  0.850  0.020  0.980
 YUY  C11  H22  single  0.930  0.020  1.080
 YUY  O11  H23  single  0.850  0.020  0.980
 YUY  O12  H24  single  0.850  0.020  0.980
 YUY  C13  H25  single  0.970  0.020  1.090
 YUY  C13  H26  single  0.970  0.020  1.090
 YUY  O13  H27  single  0.850  0.020  0.980
 YUY  C14  H28  single  0.970  0.020  1.090
 YUY  O14  H29  single  0.850  0.020  0.980
 YUY  C15  H30  single  0.970  0.020  1.090
 YUY  C15  H31  single  0.970  0.020  1.090
 YUY  C16  H32  single  0.970  0.020  1.090
 YUY  C16  H33  single  0.970  0.020  1.090
 YUY  C18  H34  single  0.970  0.020  1.090
 YUY  C18  H35  single  0.970  0.020  1.090
 YUY  C18  H36  single  0.970  0.020  1.090
 YUY  C19  H37  single  0.970  0.020  1.090
 YUY  C20  H38  single  0.970  0.020  1.090
 YUY  C20  H39  single  0.970  0.020  1.090
 YUY  C21  H40  single  0.970  0.020  1.090
 YUY  C21  H41  single  0.970  0.020  1.090
 YUY  C23  H42  single  0.970  0.020  1.090
 YUY  C23  H43  single  0.970  0.020  1.090
 YUY  C23  H44  single  0.970  0.020  1.090
 YUY  C24  H45  single  0.970  0.020  1.090
 YUY  C25  H46  single  0.970  0.020  1.090
 YUY  C26  H47  single  0.970  0.020  1.090
 YUY  C26  H48  single  0.970  0.020  1.090
 YUY  C26  H49  single  0.970  0.020  1.090
 YUY  C27  H50  single  0.970  0.020  1.090
 YUY  C27  H51  single  0.970  0.020  1.090
 YUY  C28  H52  single  0.970  0.020  1.090
 YUY  C28  H53  single  0.970  0.020  1.090
 YUY  C29  H54  single  0.970  0.020  1.090
 YUY  C30  H55  single  0.970  0.020  1.090
 YUY  C30  H56  single  0.970  0.020  1.090
 YUY  C31  H57  single  0.970  0.020  1.090
 YUY  C32  H58  single  0.970  0.020  1.090
 YUY  C33  H59  single  0.970  0.020  1.090
 YUY  C34  H60  single  0.970  0.020  1.090
 YUY  C35  H61  single  0.970  0.020  1.090
 YUY  C36  H62  single  0.970  0.020  1.090
 YUY  C36  H63  single  0.970  0.020  1.090
 YUY  C37  H64  single  0.970  0.020  1.090
 YUY  C38  H65  single  0.970  0.020  1.090
 YUY  C39  H66  single  0.970  0.020  1.090
 YUY  C40  H67  single  0.970  0.020  1.090
 YUY  C41  H68  single  0.970  0.020  1.090
 YUY  C42  H69  single  0.970  0.020  1.090
 YUY  C42  H70  single  0.970  0.020  1.090
 YUY  C43  H71  single  0.970  0.020  1.090
 YUY  C43  H72  single  0.970  0.020  1.090

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
 YUY  H1   C8   C22  105.80  3.000
 YUY  H1   C8   C9   106.15  3.000
 YUY  C22  C8   C9   114.56  3.000
 YUY  H1   C8   C7   106.43  3.000
 YUY  C9   C8   C7   119.21  3.000
 YUY  C22  C8   C7   103.74  3.000
 YUY  H3   C5   H2   107.00  3.000
 YUY  H3   C5   C1   109.48  3.000
 YUY  H2   C5   C1   110.53  3.000
 YUY  H3   C5   O    111.13  3.000
 YUY  H2   C5   O    106.09  3.000
 YUY  C1   C5   O    112.44  3.000
 YUY  H4   C6   C24  110.89  3.000
 YUY  H4   C6   C7   109.89  3.000
 YUY  C24  C6   C7   107.37  3.000
 YUY  H4   C6   O1   109.84  3.000
 YUY  C7   C6   O1   113.39  3.000
 YUY  C24  C6   O1   105.35  3.000
 YUY  C37  O6   C34  117.34  3.000
 YUY  H6   C2   H5   106.49  3.000
 YUY  H6   C2   C3   110.08  3.000
 YUY  H5   C2   C3   109.98  3.000
 YUY  H6   C2   C1   110.39  3.000
 YUY  H5   C2   C1   109.25  3.000
 YUY  C3   C2   C1   110.58  3.000
 YUY  C25  C4   C3   113.82  3.000
 YUY  C25  C4   O1   104.84  3.000
 YUY  C3   C4   O1   108.83  3.000
 YUY  O1   C4   O    110.37  3.000
 YUY  C25  C4   O    107.75  3.000
 YUY  C3   C4   O    111.06  3.000
 YUY  H9   C    H8   107.81  3.000
 YUY  H9   C    H7   107.68  3.000
 YUY  H8   C    H7   107.61  3.000
 YUY  H9   C    C1   111.51  3.000
 YUY  H8   C    C1   111.06  3.000
 YUY  H7   C    C1   110.99  3.000
 YUY  C4   O    C5   115.54  3.000
 YUY  H10  C1   C    108.64  3.000
 YUY  H10  C1   C2   108.38  3.000
 YUY  C    C1   C2   112.30  3.000
 YUY  H10  C1   C5   107.87  3.000
 YUY  C2   C1   C5   108.86  3.000
 YUY  C    C1   C5   110.66  3.000
 YUY  C4   O1   C6   107.71  3.000
 YUY  C27  O2   C14  115.27  3.000
 YUY  H12  C3   H11  106.58  3.000
 YUY  H12  C3   C4   107.93  3.000
 YUY  H11  C3   C4   109.16  3.000
 YUY  H12  C3   C2   109.71  3.000
 YUY  H11  C3   C2   111.08  3.000
 YUY  C4   C3   C2   112.18  3.000
 YUY  C31  O3   C30  115.88  3.000
 YUY  C35  O4   C31  114.31  3.000
 YUY  H15  C7   H14  107.17  3.000
 YUY  H15  C7   C6   111.08  3.000
 YUY  H14  C7   C6   112.22  3.000
 YUY  H15  C7   C8   111.27  3.000
 YUY  H14  C7   C8   113.13  3.000
 YUY  C6   C7   C8   102.03  3.000
 YUY  C41  O7   C37  116.26  3.000
 YUY  H17  C9   C19  109.25  3.000
 YUY  H17  C9   C10  108.03  3.000
 YUY  C19  C9   C10  109.41  3.000
 YUY  H17  C9   C8   109.34  3.000
 YUY  C10  C9   C8   110.89  3.000
 YUY  C19  C9   C8   109.88  3.000
 YUY  H18  O9   C40  108.47  3.000
 YUY  H20  C10  H19  105.19  3.000
 YUY  H20  C10  C11  109.38  3.000
 YUY  H19  C10  C11  109.45  3.000
 YUY  H20  C10  C9   110.18  3.000
 YUY  H19  C10  C9   109.72  3.000
 YUY  C11  C10  C9   112.65  3.000
 YUY  H21  O10  C39  108.88  3.000
 YUY  H22  C11  C12  118.62  3.000
 YUY  H22  C11  C10  116.58  3.000
 YUY  C12  C11  C10  124.80  3.000
 YUY  H23  O11  C38  108.81  3.000
 YUY  C17  C12  C13  116.72  3.000
 YUY  C13  C12  C11  120.38  3.000
 YUY  C17  C12  C11  122.90  3.000
 YUY  H24  O12  C33  109.41  3.000
 YUY  H26  C13  H25  106.64  3.000
 YUY  H26  C13  C14  107.89  3.000
 YUY  H25  C13  C14  110.02  3.000
 YUY  H26  C13  C12  110.10  3.000
 YUY  H25  C13  C12  109.77  3.000
 YUY  C14  C13  C12  112.25  3.000
 YUY  H27  O13  C32  108.01  3.000
 YUY  H28  C14  C15  108.08  3.000
 YUY  H28  C14  C13  108.56  3.000
 YUY  C15  C14  C13  109.73  3.000
 YUY  H28  C14  O2   109.53  3.000
 YUY  C13  C14  O2   107.22  3.000
 YUY  C15  C14  O2   113.63  3.000
 YUY  H31  C15  H30  106.68  3.000
 YUY  H31  C15  C16  108.72  3.000
 YUY  H30  C15  C16  110.96  3.000
 YUY  H31  C15  C14  110.93  3.000
 YUY  H30  C15  C14  109.26  3.000
 YUY  C16  C15  C14  110.24  3.000
 YUY  H33  C16  H32  106.34  3.000
 YUY  H33  C16  C17  108.40  3.000
 YUY  H32  C16  C17  109.57  3.000
 YUY  H33  C16  C15  108.62  3.000
 YUY  H32  C16  C15  109.14  3.000
 YUY  C17  C16  C15  114.45  3.000
 YUY  C19  C17  C18  111.32  3.000
 YUY  C18  C17  C16  109.68  3.000
 YUY  C19  C17  C16  108.62  3.000
 YUY  C18  C17  C12  108.92  3.000
 YUY  C16  C17  C12  107.94  3.000
 YUY  C19  C17  C12  110.29  3.000
 YUY  H36  C18  H35  107.90  3.000
 YUY  H36  C18  H34  106.83  3.000
 YUY  H35  C18  H34  107.03  3.000
 YUY  H36  C18  C17  111.35  3.000
 YUY  H35  C18  C17  111.30  3.000
 YUY  H34  C18  C17  112.18  3.000
 YUY  H37  C19  C20  106.54  3.000
 YUY  H37  C19  C17  106.39  3.000
 YUY  C20  C19  C17  112.86  3.000
 YUY  H37  C19  C9   105.57  3.000
 YUY  C17  C19  C9   111.73  3.000
 YUY  C20  C19  C9   113.10  3.000
 YUY  H39  C20  H38  105.71  3.000
 YUY  H39  C20  C21  108.72  3.000
 YUY  H38  C20  C21  108.66  3.000
 YUY  H39  C20  C19  109.41  3.000
 YUY  H38  C20  C19  110.40  3.000
 YUY  C21  C20  C19  113.62  3.000
 YUY  H41  C21  H40  106.53  3.000
 YUY  H41  C21  C22  109.26  3.000
 YUY  H40  C21  C22  111.03  3.000
 YUY  H41  C21  C20  109.50  3.000
 YUY  H40  C21  C20  109.58  3.000
 YUY  C22  C21  C20  110.84  3.000
 YUY  C24  C22  C23  111.80  3.000
 YUY  C23  C22  C21  109.91  3.000
 YUY  C24  C22  C21  115.06  3.000
 YUY  C21  C22  C8   107.61  3.000
 YUY  C23  C22  C8   112.01  3.000
 YUY  C24  C22  C8   100.06  3.000
 YUY  H44  C23  H43  107.13  3.000
 YUY  H44  C23  H42  106.47  3.000
 YUY  H43  C23  H42  107.02  3.000
 YUY  H44  C23  C22  110.64  3.000
 YUY  H43  C23  C22  112.87  3.000
 YUY  H42  C23  C22  112.35  3.000
 YUY  H45  C24  C25  110.34  3.000
 YUY  H45  C24  C22  107.93  3.000
 YUY  C25  C24  C22  119.58  3.000
 YUY  H45  C24  C6   109.71  3.000
 YUY  C22  C24  C6   104.56  3.000
 YUY  C25  C24  C6   104.25  3.000
 YUY  H46  C25  C26  107.30  3.000
 YUY  H46  C25  C24  109.76  3.000
 YUY  C26  C25  C24  114.53  3.000
 YUY  H46  C25  C4   105.92  3.000
 YUY  C24  C25  C4   103.48  3.000
 YUY  C26  C25  C4   115.48  3.000
 YUY  H49  C26  H48  108.06  3.000
 YUY  H49  C26  H47  107.59  3.000
 YUY  H48  C26  H47  107.27  3.000
 YUY  H49  C26  C25  112.13  3.000
 YUY  H48  C26  C25  111.69  3.000
 YUY  H47  C26  C25  109.89  3.000
 YUY  H51  C27  H50  106.30  3.000
 YUY  H51  C27  C28  110.97  3.000
 YUY  H50  C27  C28  108.56  3.000
 YUY  H51  C27  O2   110.50  3.000
 YUY  H50  C27  O2   111.23  3.000
 YUY  C28  C27  O2   109.24  3.000
 YUY  H53  C28  H52  105.79  3.000
 YUY  H53  C28  C29  109.65  3.000
 YUY  H52  C28  C29  109.25  3.000
 YUY  H53  C28  C27  107.73  3.000
 YUY  H52  C28  C27  108.50  3.000
 YUY  C29  C28  C27  115.48  3.000
 YUY  H54  C29  C43  105.56  3.000
 YUY  H54  C29  C30  107.58  3.000
 YUY  C43  C29  C30  110.06  3.000
 YUY  H54  C29  C28  109.07  3.000
 YUY  C30  C29  C28  110.85  3.000
 YUY  C43  C29  C28  113.42  3.000
 YUY  H56  C30  H55  107.46  3.000
 YUY  H56  C30  C29  109.96  3.000
 YUY  H55  C30  C29  109.99  3.000
 YUY  H56  C30  O3   109.08  3.000
 YUY  H55  C30  O3   110.92  3.000
 YUY  C29  C30  O3   109.42  3.000
 YUY  H57  C31  C32  108.99  3.000
 YUY  H57  C31  O4   109.59  3.000
 YUY  C32  C31  O4   109.70  3.000
 YUY  H57  C31  O3   111.47  3.000
 YUY  O4   C31  O3   107.76  3.000
 YUY  C32  C31  O3   109.31  3.000
 YUY  H58  C32  C33  108.69  3.000
 YUY  H58  C32  C31  108.14  3.000
 YUY  C33  C32  C31  108.84  3.000
 YUY  H58  C32  O13  111.44  3.000
 YUY  C33  C32  O13  111.66  3.000
 YUY  C31  C32  O13  107.97  3.000
 YUY  H59  C33  C34  107.17  3.000
 YUY  H59  C33  C32  107.59  3.000
 YUY  C34  C33  C32  110.74  3.000
 YUY  H59  C33  O12  110.99  3.000
 YUY  C34  C33  O12  112.86  3.000
 YUY  C32  C33  O12  107.40  3.000
 YUY  H60  C34  C35  108.91  3.000
 YUY  H60  C34  C33  109.20  3.000
 YUY  C35  C34  C33  109.75  3.000
 YUY  H60  C34  O6   111.24  3.000
 YUY  C35  C34  O6   109.53  3.000
 YUY  C33  C34  O6   108.19  3.000
 YUY  H61  C35  C36  108.95  3.000
 YUY  H61  C35  C34  108.41  3.000
 YUY  C36  C35  C34  111.85  3.000
 YUY  H61  C35  O4   110.36  3.000
 YUY  C34  C35  O4   109.17  3.000
 YUY  C36  C35  O4   108.10  3.000
 YUY  H63  C36  H62  107.05  3.000
 YUY  H63  C36  C35  108.24  3.000
 YUY  H62  C36  C35  108.89  3.000
 YUY  H63  C36  O5   111.50  3.000
 YUY  H62  C36  O5   111.99  3.000
 YUY  C35  C36  O5   109.07  3.000
 YUY  H64  C37  C38  107.84  3.000
 YUY  H64  C37  O7   111.60  3.000
 YUY  C38  C37  O7   111.64  3.000
 YUY  H64  C37  O6   110.30  3.000
 YUY  O7   C37  O6   103.02  3.000
 YUY  C38  C37  O6   112.46  3.000
 YUY  H65  C38  C39  107.10  3.000
 YUY  H65  C38  C37  108.18  3.000
 YUY  C39  C38  C37  109.86  3.000
 YUY  H65  C38  O11  110.78  3.000
 YUY  C39  C38  O11  112.76  3.000
 YUY  C37  C38  O11  108.07  3.000
 YUY  H66  C39  C40  107.64  3.000
 YUY  H66  C39  C38  108.53  3.000
 YUY  C40  C39  C38  112.53  3.000
 YUY  H66  C39  O10  110.60  3.000
 YUY  C40  C39  O10  111.73  3.000
 YUY  C38  C39  O10  105.79  3.000
 YUY  H67  C40  C41  108.14  3.000
 YUY  H67  C40  C39  107.91  3.000
 YUY  C41  C40  C39  112.27  3.000
 YUY  H67  C40  O9   110.30  3.000
 YUY  C41  C40  O9   111.43  3.000
 YUY  C39  C40  O9   106.73  3.000
 YUY  H68  C41  C42  106.17  3.000
 YUY  H68  C41  C40  107.55  3.000
 YUY  C42  C41  C40  114.70  3.000
 YUY  H68  C41  O7   104.60  3.000
 YUY  C40  C41  O7   111.77  3.000
 YUY  C42  C41  O7   111.30  3.000
 YUY  H70  C42  H69  107.20  3.000
 YUY  H70  C42  C41  111.67  3.000
 YUY  H69  C42  C41  107.73  3.000
 YUY  H70  C42  O8   111.36  3.000
 YUY  H69  C42  O8   111.64  3.000
 YUY  C41  C42  O8   107.22  3.000
 YUY  H72  C43  H71  106.25  3.000
 YUY  H72  C43  C29  108.53  3.000
 YUY  H71  C43  C29  109.68  3.000
 YUY  H72  C43  O14  111.28  3.000
 YUY  H71  C43  O14  111.44  3.000
 YUY  C29  C43  O14  109.56  3.000
 YUY  H13  O5   C36  108.05  3.000
 YUY  H29  O14  C43  108.35  3.000
 YUY  H16  O8   C42  108.38  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
 YUY  Var_01  C17  C12  C11  C10     2.82   0.0  0
 YUY  Var_02  C1   C5   O    C4    -58.09  30.0  1
 YUY  Var_03  C1   C2   C3   C4     51.69  30.0  1
 YUY  Var_04  C12  C11  C10  C9     13.01  30.0  1
 YUY  Var_05  C14  C13  C12  C11  -128.31  30.0  1
 YUY  Var_06  C17  C16  C15  C14   -58.01  30.0  1
 YUY  Var_07  C22  C21  C20  C19   -54.62  30.0  1
 YUY  Var_08  C28  C27  O2   C14   166.50  30.0  3
 YUY  Var_09  H55  C30  O3   C31    26.83  30.0  3
 YUY  Var_10  C29  C28  C27  O2    -62.78  30.0  3

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
 YUY  chir_01  C8   C22  C7   C9   negativ
 YUY  chir_02  C6   O1   C24  C7   positiv
 YUY  chir_03  C4   O    C25  C3   positiv
 YUY  chir_04  C1   C    C5   C2   negativ
 YUY  chir_05  C9   C8   C19  C10  negativ
 YUY  chir_06  C14  O2   C13  C15  positiv
 YUY  chir_07  C17  C16  C19  C12  positiv
 YUY  chir_08  C19  C17  C9   C20  positiv
 YUY  chir_09  C22  C21  C8   C24  negativ
 YUY  chir_10  C24  C22  C6   C25  positiv
 YUY  chir_11  C25  C24  C4   C26  negativ
 YUY  chir_12  C29  C28  C43  C30  positiv
 YUY  chir_13  C31  O3   O4   C32  positiv
 YUY  chir_14  C32  O13  C31  C33  negativ
 YUY  chir_15  C33  O12  C32  C34  positiv
 YUY  chir_16  C34  O6   C35  C33  positiv
 YUY  chir_17  C35  O4   C34  C36  negativ
 YUY  chir_18  C37  O6   O7   C38  negativ
 YUY  chir_19  C38  O11  C37  C39  negativ
 YUY  chir_20  C39  O10  C38  C40  positiv
 YUY  chir_21  C40  O9   C41  C39  positiv
 YUY  chir_22  C41  O7   C40  C42  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
 YUY  plan-1  C10  0.020
 YUY  plan-1  C11  0.020
 YUY  plan-1  C12  0.020
 YUY  plan-1  C13  0.020
 YUY  plan-1  C17  0.020
 YUY  plan-1  H22  0.020

