# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 16:16:40 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4
#
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
 XUY  XUY  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate"  ligand  75  40  .  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_XUY
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
 XUY  C10   C  CH2   0  -0.351  19.2065  -1.4034  14.5464
 XUY  C13   C  CH1   0  -0.104  19.7435   0.2282  16.4644
 XUY  C15   C  C     0   0.759  21.6326   0.7344  17.9548
 XUY  C21   C  CR15  0  -0.420  22.8647   2.2001  20.6307
 XUY  C22   C  CR15  0   0.329  23.4839   3.6194  20.6429
 XUY  C24   C  CH2   0  -0.184  21.2472   3.9049  20.2306
 XUY  C26   C  CH2   0  -0.526  18.4026   0.9591  16.5883
 XUY  C28   C  CR16  0  -0.302  17.8694   0.4151  18.9910
 XUY  C01   C  CR16  0  -0.287  15.8044  -4.6520  13.3176
 XUY  C02   C  CR16  0  -0.241  16.4760  -3.8564  14.2186
 XUY  C03   C  CR6   0  -0.194  17.4152  -4.4208  15.0938
 XUY  C04   C  CR16  0  -0.260  17.6942  -5.7744  15.0993
 XUY  C09   C  CH2   0  -0.285  20.3997  -3.5833  14.5903
 XUY  C11   C  CH1   0   0.055  20.0673  -0.2371  15.0363
 XUY  C18   C  CR15  0   0.008  23.3822   1.5795  19.3238
 XUY  C19   C  CH2   0  -0.198  24.5974   2.4414  19.0369
 XUY  C23   C  CH2   0  -0.467  21.3672   2.4792  20.7502
 XUY  C27   C  CR6   0   0.149  18.1192   1.3712  18.0069
 XUY  C29   C  CR16  0  -0.238  17.6247   0.7919  20.3038
 XUY  C30   C  CR16  0  -0.271  17.6222   2.1359  20.6570
 XUY  C31   C  CR16  0  -0.233  17.8672   3.0963  19.6864
 XUY  C32   C  CR16  0  -0.326  18.1187   2.7137  18.3743
 XUY  C33   C  CH1   0  -0.261  21.8728  -3.1952  14.6670
 XUY  C34   C  CH3   0  -0.650  22.6789  -4.2088  13.8616
 XUY  C35   C  CH3   0  -0.658  22.3632  -3.1203  16.1057
 XUY  C36   C  CR15  0  -0.210  15.9380  -8.1131  12.6735
 XUY  C38   C  CR56  0  -0.230  17.0094  -6.5640  14.1854
 XUY  C39   C  CR56  0   0.354  16.0707  -6.0225  13.2920
 XUY  N08   N  N     0  -0.570  19.4898  -2.6460  15.2624
 XUY  N14   N  NH1   0  -0.666  20.8039   1.0846  16.9564
 XUY  N40   N  N     0  -0.370  15.4833  -6.9321  12.4490
 XUY  O06   O  OS    0  -0.639  18.9740  -4.1778  17.1771
 XUY  O07   O  OS    0  -0.637  17.4039  -2.3024  16.6283
 XUY  O12   O  OH1   0  -0.665  19.8982   0.7901  14.0858
 XUY  O16   O  O     0  -0.509  21.6432  -0.3393  18.5221
 XUY  O17   O  O2    0  -0.492  22.4688   1.7433  18.2422
 XUY  O20   O  O     0  -0.496  24.2405   3.7386  19.4602
 XUY  O25   O  O2    0  -0.491  22.4489   4.5403  20.6555
 XUY  S05   S  S     0   1.369  18.3142  -3.3465  16.1856
 XUY  S37   S  S2    0   0.246  17.1244  -8.2675  13.9279
 XUY  H102  H  HCH2  0   0.277  18.1489  -1.1449  14.6065
 XUY  H101  H  HCH2  0   0.271  19.4225  -1.5661  13.4873
 XUY  H131  H  HCH1  0   0.262  19.7317  -0.6552  17.1036
 XUY  H221  H  HCR5  0   0.219  24.1228   3.8165  21.5114
 XUY  H241  H  HCH2  0   0.233  20.4058   4.4507  20.6575
 XUY  H242  H  HCH2  0   0.214  21.1466   3.9319  19.1405
 XUY  H262  H  HCH2  0   0.249  18.4076   1.8411  15.9442
 XUY  H261  H  HCH2  0   0.263  17.6052   0.3099  16.2235
 XUY  H281  H  HCR6  0   0.246  17.8551  -0.6352  18.7247
 XUY  H011  H  HCR6  0   0.281  15.0760  -4.2284  12.6394
 XUY  H021  H  HCR6  0   0.290  16.2652  -2.7960  14.2464
 XUY  H041  H  HCR6  0   0.302  18.4134  -6.2044  15.7830
 XUY  H092  H  HCH2  0   0.254  20.0930  -3.6809  13.5429
 XUY  H091  H  HCH2  0   0.260  20.2993  -4.5733  15.0387
 XUY  H111  H  HCH1  0   0.239  21.1111  -0.5729  15.0546
 XUY  H181  H  HCR5  0   0.268  23.6446   0.5289  19.4389
 XUY  H191  H  HCH2  0   0.252  24.8739   2.4670  17.9821
 XUY  H192  H  HCH2  0   0.222  25.4536   2.0545  19.6040
 XUY  H232  H  HCH2  0   0.256  21.0753   2.4412  21.8012
 XUY  H231  H  HCH2  0   0.257  20.7233   1.7777  20.2224
 XUY  H291  H  HCR6  0   0.250  17.4298   0.0346  21.0527
 XUY  H301  H  HCR6  0   0.250  17.4284   2.4308  21.6803
 XUY  H311  H  HCR6  0   0.251  17.8670   4.1466  19.9494
 XUY  H321  H  HCR6  0   0.244  18.3095   3.4718  17.6233
 XUY  H331  H  HCH1  0   0.235  22.0097  -2.2184  14.1928
 XUY  H343  H  HCH3  0   0.235  23.7376  -3.9481  13.8617
 XUY  H341  H  HCH3  0   0.219  22.5842  -5.2115  14.2848
 XUY  H342  H  HCH3  0   0.230  22.3473  -4.2518  12.8228
 XUY  H352  H  HCH3  0   0.236  21.8088  -2.3880  16.6913
 XUY  H351  H  HCH3  0   0.216  22.2595  -4.0890  16.6004
 XUY  H353  H  HCH3  0   0.228  23.4172  -2.8418  16.1405
 XUY  H361  H  HCR5  0   0.313  15.6189  -8.9906  12.1265
 XUY  H141  H  HNH1  0   0.399  20.8448   2.0355  16.6207
 XUY  H121  H  HOH1  0   0.455  20.6208   1.4193  14.1731
 XUY  H211  H  HCR5  0   0.288  23.2317   1.6034  21.4660

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
 XUY  N40  C36   aromatic  1.285  0.020  1.285
 XUY  N40  C39   aromatic  1.372  0.020  1.372
 XUY  C36  S37   aromatic  1.733  0.020  1.733
 XUY  C39  C01   aromatic  1.396  0.020  1.396
 XUY  C39  C38   aromatic  1.405  0.020  1.405
 XUY  C01  C02   aromatic  1.377  0.020  1.377
 XUY  S37  C38   aromatic  1.727  0.020  1.727
 XUY  C34  C33   single    1.525  0.020  1.525
 XUY  C38  C04   aromatic  1.388  0.020  1.388
 XUY  C02  C03   aromatic  1.402  0.020  1.402
 XUY  O12  C11   single    1.410  0.020  1.410
 XUY  C09  C33   single    1.525  0.020  1.525
 XUY  C09  N08   single    1.469  0.020  1.469
 XUY  C10  C11   single    1.530  0.020  1.530
 XUY  C10  N08   single    1.462  0.020  1.462
 XUY  C33  C35   single    1.522  0.020  1.522
 XUY  C04  C03   aromatic  1.382  0.020  1.382
 XUY  C03  S05   single    1.776  0.020  1.776
 XUY  C11  C13   single    1.536  0.020  1.536
 XUY  N08  S05   single    1.651  0.020  1.651
 XUY  S05  O07   double    1.454  0.020  1.454
 XUY  S05  O06   double    1.452  0.020  1.452
 XUY  C13  C26   single    1.532  0.020  1.532
 XUY  C13  N14   single    1.449  0.020  1.449
 XUY  C26  C27   single    1.504  0.020  1.504
 XUY  N14  C15   single    1.344  0.020  1.344
 XUY  C27  C32   aromatic  1.392  0.020  1.392
 XUY  C27  C28   aromatic  1.395  0.020  1.395
 XUY  C15  O17   single    1.342  0.020  1.342
 XUY  C15  O16   double    1.214  0.020  1.214
 XUY  O17  C18   single    1.425  0.020  1.425
 XUY  C32  C31   aromatic  1.390  0.020  1.390
 XUY  C28  C29   aromatic  1.388  0.020  1.388
 XUY  O20  C19   single    1.410  0.020  1.410
 XUY  O20  C22   single    1.409  0.020  1.409
 XUY  C19  C18   single    1.517  0.020  1.517
 XUY  C24  O25   single    1.424  0.020  1.424
 XUY  C24  C23   single    1.522  0.020  1.522
 XUY  C18  C21   single    1.536  0.020  1.536
 XUY  O25  C22   single    1.385  0.020  1.385
 XUY  C31  C30   aromatic  1.387  0.020  1.387
 XUY  C22  C21   single    1.549  0.020  1.549
 XUY  C29  C30   aromatic  1.390  0.020  1.390
 XUY  C23  C21   single    1.528  0.020  1.528
 XUY  C10  H102  single    0.970  0.020  1.090
 XUY  C10  H101  single    0.970  0.020  1.090
 XUY  C13  H131  single    0.970  0.020  1.090
 XUY  C21  H211  single    0.970  0.020  1.090
 XUY  C22  H221  single    0.970  0.020  1.090
 XUY  C24  H241  single    0.970  0.020  1.090
 XUY  C24  H242  single    0.970  0.020  1.090
 XUY  C26  H262  single    0.970  0.020  1.090
 XUY  C26  H261  single    0.970  0.020  1.090
 XUY  C28  H281  single    0.930  0.020  1.080
 XUY  C01  H011  single    0.930  0.020  1.080
 XUY  C02  H021  single    0.930  0.020  1.080
 XUY  C04  H041  single    0.930  0.020  1.080
 XUY  C09  H092  single    0.970  0.020  1.090
 XUY  C09  H091  single    0.970  0.020  1.090
 XUY  C11  H111  single    0.970  0.020  1.090
 XUY  C18  H181  single    0.970  0.020  1.090
 XUY  C19  H191  single    0.970  0.020  1.090
 XUY  C19  H192  single    0.970  0.020  1.090
 XUY  C23  H232  single    0.970  0.020  1.090
 XUY  C23  H231  single    0.970  0.020  1.090
 XUY  C29  H291  single    0.930  0.020  1.080
 XUY  C30  H301  single    0.930  0.020  1.080
 XUY  C31  H311  single    0.930  0.020  1.080
 XUY  C32  H321  single    0.930  0.020  1.080
 XUY  C33  H331  single    0.970  0.020  1.090
 XUY  C34  H343  single    0.970  0.020  1.090
 XUY  C34  H341  single    0.970  0.020  1.090
 XUY  C34  H342  single    0.970  0.020  1.090
 XUY  C35  H352  single    0.970  0.020  1.090
 XUY  C35  H351  single    0.970  0.020  1.090
 XUY  C35  H353  single    0.970  0.020  1.090
 XUY  C36  H361  single    0.930  0.020  1.080
 XUY  N14  H141  single    0.860  0.020  1.020
 XUY  O12  H121  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
 XUY  H101  C10  H102  106.29  3.000
 XUY  H101  C10  N08   108.04  3.000
 XUY  H102  C10  N08   111.25  3.000
 XUY  H101  C10  C11   108.21  3.000
 XUY  H102  C10  C11   110.33  3.000
 XUY  N08   C10  C11   112.46  3.000
 XUY  H131  C13  N14   106.72  3.000
 XUY  H131  C13  C11   107.56  3.000
 XUY  N14   C13  C11   109.90  3.000
 XUY  H131  C13  C26   109.24  3.000
 XUY  N14   C13  C26   109.33  3.000
 XUY  C11   C13  C26   113.83  3.000
 XUY  O17   C15  O16   124.02  3.000
 XUY  O16   C15  N14   125.64  3.000
 XUY  O17   C15  N14   110.34  3.000
 XUY  H211  C21  C23   111.71  3.000
 XUY  H211  C21  C18   108.50  3.000
 XUY  C23   C21  C18   118.06  3.000
 XUY  H211  C21  C22   111.17  3.000
 XUY  C23   C21  C22   102.93  3.000
 XUY  C18   C21  C22   104.02  3.000
 XUY  H221  C22  O25   107.98  3.000
 XUY  H221  C22  O20   109.69  3.000
 XUY  O25   C22  O20   110.64  3.000
 XUY  H221  C22  C21   113.84  3.000
 XUY  O25   C22  C21   108.10  3.000
 XUY  O20   C22  C21   106.60  3.000
 XUY  H242  C24  H241  107.86  3.000
 XUY  H242  C24  O25   111.31  3.000
 XUY  H241  C24  O25   108.13  3.000
 XUY  H242  C24  C23   111.72  3.000
 XUY  H241  C24  C23   113.34  3.000
 XUY  O25   C24  C23   104.45  3.000
 XUY  H261  C26  H262  106.66  3.000
 XUY  H261  C26  C27   109.92  3.000
 XUY  H262  C26  C27   109.62  3.000
 XUY  H261  C26  C13   109.20  3.000
 XUY  H262  C26  C13   109.48  3.000
 XUY  C27   C26  C13   111.83  3.000
 XUY  H281  C28  C29   119.56  3.000
 XUY  H281  C28  C27   119.57  3.000
 XUY  C29   C28  C27   120.87  3.000
 XUY  H011  C01  C39   120.08  3.000
 XUY  H011  C01  C02   120.83  3.000
 XUY  C39   C01  C02   119.09  3.000
 XUY  H021  C02  C03   120.60  3.000
 XUY  H021  C02  C01   119.23  3.000
 XUY  C03   C02  C01   120.16  3.000
 XUY  S05   C03  C04   119.20  3.000
 XUY  S05   C03  C02   118.63  3.000
 XUY  C04   C03  C02   122.13  3.000
 XUY  H041  C04  C38   121.20  3.000
 XUY  H041  C04  C03   121.74  3.000
 XUY  C38   C04  C03   117.06  3.000
 XUY  H091  C09  H092  106.63  3.000
 XUY  H091  C09  N08   109.50  3.000
 XUY  H092  C09  N08   108.71  3.000
 XUY  H091  C09  C33   107.39  3.000
 XUY  H092  C09  C33   109.94  3.000
 XUY  N08   C09  C33   114.39  3.000
 XUY  H111  C11  O12   110.40  3.000
 XUY  H111  C11  C13   106.13  3.000
 XUY  O12   C11  C13   112.38  3.000
 XUY  H111  C11  C10   107.91  3.000
 XUY  C13   C11  C10   114.20  3.000
 XUY  O12   C11  C10   105.78  3.000
 XUY  H181  C18  O17   110.21  3.000
 XUY  H181  C18  C19   112.02  3.000
 XUY  O17   C18  C19   107.73  3.000
 XUY  H181  C18  C21   112.39  3.000
 XUY  C19   C18  C21   101.61  3.000
 XUY  O17   C18  C21   112.54  3.000
 XUY  H192  C19  H191  108.07  3.000
 XUY  H192  C19  O20   111.50  3.000
 XUY  H191  C19  O20   109.44  3.000
 XUY  H192  C19  C18   109.08  3.000
 XUY  H191  C19  C18   113.53  3.000
 XUY  O20   C19  C18   105.25  3.000
 XUY  H231  C23  H232  106.63  3.000
 XUY  H231  C23  C24   113.04  3.000
 XUY  H232  C23  C24   109.89  3.000
 XUY  H231  C23  C21   115.09  3.000
 XUY  H232  C23  C21   109.33  3.000
 XUY  C24   C23  C21   102.81  3.000
 XUY  C32   C27  C28   118.35  3.000
 XUY  C28   C27  C26   120.76  3.000
 XUY  C32   C27  C26   120.88  3.000
 XUY  H291  C29  C30   120.03  3.000
 XUY  H291  C29  C28   119.75  3.000
 XUY  C30   C29  C28   120.22  3.000
 XUY  H301  C30  C31   120.29  3.000
 XUY  H301  C30  C29   120.27  3.000
 XUY  C31   C30  C29   119.44  3.000
 XUY  H311  C31  C32   119.77  3.000
 XUY  H311  C31  C30   120.11  3.000
 XUY  C32   C31  C30   120.13  3.000
 XUY  H321  C32  C31   119.57  3.000
 XUY  H321  C32  C27   119.44  3.000
 XUY  C31   C32  C27   120.99  3.000
 XUY  H331  C33  C35   108.99  3.000
 XUY  H331  C33  C34   107.35  3.000
 XUY  C35   C33  C34   111.20  3.000
 XUY  H331  C33  C09   109.03  3.000
 XUY  C35   C33  C09   111.79  3.000
 XUY  C34   C33  C09   108.35  3.000
 XUY  H342  C34  H341  107.83  3.000
 XUY  H342  C34  H343  107.73  3.000
 XUY  H341  C34  H343  107.67  3.000
 XUY  H342  C34  C33   111.61  3.000
 XUY  H341  C34  C33   111.08  3.000
 XUY  H343  C34  C33   110.75  3.000
 XUY  H353  C35  H351  107.68  3.000
 XUY  H353  C35  H352  107.64  3.000
 XUY  H351  C35  H352  107.72  3.000
 XUY  H353  C35  C33   110.74  3.000
 XUY  H351  C35  C33   110.72  3.000
 XUY  H352  C35  C33   112.17  3.000
 XUY  H361  C36  S37   119.70  3.000
 XUY  H361  C36  N40   123.54  3.000
 XUY  S37   C36  N40   116.77  3.000
 XUY  S37   C38  C39   109.27  3.000
 XUY  S37   C38  C04   128.79  3.000
 XUY  C39   C38  C04   121.94  3.000
 XUY  N40   C39  C38   114.91  3.000
 XUY  C38   C39  C01   119.62  3.000
 XUY  N40   C39  C01   125.47  3.000
 XUY  S05   N08  C09   115.23  3.000
 XUY  S05   N08  C10   119.78  3.000
 XUY  C09   N08  C10   115.99  3.000
 XUY  H141  N14  C15   117.88  3.000
 XUY  H141  N14  C13   118.26  3.000
 XUY  C15   N14  C13   123.34  3.000
 XUY  C39   N40  C36   110.51  3.000
 XUY  H121  O12  C11   108.98  3.000
 XUY  C18   O17  C15   118.40  3.000
 XUY  C19   O20  C22   108.06  3.000
 XUY  C24   O25  C22   109.33  3.000
 XUY  O07   S05  O06   119.18  3.000
 XUY  O06   S05  N08   107.53  3.000
 XUY  O07   S05  N08   108.15  3.000
 XUY  O06   S05  C03   107.66  3.000
 XUY  O07   S05  C03   107.73  3.000
 XUY  N08   S05  C03   105.86  3.000
 XUY  C38   S37  C36    88.54  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
 XUY  CONST_01  C31   C32  C27  C28     0.00   0.0  0
 XUY  CONST_02  C31   C30  C29  C28     0.00   0.0  0
 XUY  CONST_03  C36   N40  C39  C01   180.00   0.0  0
 XUY  CONST_04  S37   C38  C39  C01   180.00   0.0  0
 XUY  CONST_05  C04   C38  C39  C01     0.00   0.0  0
 XUY  CONST_06  C04   C03  C02  C01     0.00   0.0  0
 XUY  CONST_07  N40   C39  C01  C02   180.00   0.0  0
 XUY  CONST_08  C38   C39  C01  C02     0.00   0.0  0
 XUY  CONST_09  C38   C04  C03  C02     0.00   0.0  0
 XUY  CONST_10  C39   C01  C02  C03     0.00   0.0  0
 XUY  CONST_11  C39   C38  C04  C03     0.00   0.0  0
 XUY  CONST_12  S37   C38  C04  C03   180.00   0.0  0
 XUY  CONST_13  N40   C39  C38  C04   180.00   0.0  0
 XUY  CONST_14  C36   S37  C38  C04   180.00   0.0  0
 XUY  CONST_15  C30   C31  C32  C27     0.00   0.0  0
 XUY  CONST_16  C30   C29  C28  C27     0.00   0.0  0
 XUY  CONST_17  C32   C27  C28  C29     0.00   0.0  0
 XUY  CONST_18  C32   C31  C30  C29     0.00   0.0  0
 XUY  CONST_19  C38   C39  N40  C36     0.00   0.0  0
 XUY  CONST_20  C39   C38  S37  C36     0.00   0.0  0
 XUY  CONST_21  N40   C36  S37  C38     0.00   0.0  0
 XUY  CONST_22  S37   C36  N40  C39     0.00   0.0  0
 XUY  CONST_23  S37   C38  C39  N40     0.00   0.0  0
 XUY  CONST_24  C31   C32  C27  C26   180.00   0.0  0
 XUY  CONST_25  C29   C28  C27  C26   180.00   0.0  0
 XUY  CONST_26  S05   C03  C02  C01   180.00   0.0  0
 XUY  CONST_27  S05   C03  C04  C38   180.00   0.0  0
 XUY  CONST_28  H321  C32  C27  C28   180.00   0.0  0
 XUY  CONST_29  H301  C30  C29  C28   180.00   0.0  0
 XUY  CONST_30  H041  C04  C03  C02   180.00   0.0  0
 XUY  CONST_31  H011  C01  C02  C03   180.00   0.0  0
 XUY  CONST_32  H021  C02  C03  C04   180.00   0.0  0
 XUY  CONST_33  H311  C31  C32  C27   180.00   0.0  0
 XUY  CONST_34  H291  C29  C28  C27   180.00   0.0  0
 XUY  CONST_35  H311  C31  C30  C29   180.00   0.0  0
 XUY  CONST_36  H321  C32  C31  C30   180.00   0.0  0
 XUY  CONST_37  H281  C28  C29  C30   180.00   0.0  0
 XUY  CONST_38  H291  C29  C30  C31   180.00   0.0  0
 XUY  CONST_39  H281  C28  C27  C32   180.00   0.0  0
 XUY  CONST_40  H301  C30  C31  C32   180.00   0.0  0
 XUY  CONST_41  H011  C01  C39  C38   180.00   0.0  0
 XUY  CONST_42  H361  C36  S37  C38   180.00   0.0  0
 XUY  CONST_43  H361  C36  N40  C39   180.00   0.0  0
 XUY  CONST_44  H021  C02  C01  C39   180.00   0.0  0
 XUY  CONST_45  H041  C04  C38  C39   180.00   0.0  0
 XUY  CONST_46  H011  C01  C39  N40     0.00   0.0  0
 XUY  CONST_47  H041  C04  C38  S37     0.00   0.0  0
 XUY  Var_01    O25   C24  C23  C21   -34.58  30.0  1
 XUY  Var_02    C18   C19  O20  C22    38.44  30.0  1
 XUY  Var_03    C23   C24  O25  C22    33.61  30.0  1
 XUY  Var_04    H241  C24  C23  C21  -152.04  30.0  1
 XUY  Var_05    H242  C24  C23  C21    85.86  30.0  1
 XUY  Var_06    H191  C19  O20  C22   160.79  30.0  1
 XUY  Var_07    H192  C19  O20  C22   -79.70  30.0  1
 XUY  Var_08    H241  C24  O25  C22   154.60  30.0  1
 XUY  Var_09    H242  C24  O25  C22   -87.10  30.0  1
 XUY  Var_10    H232  C23  C24  O25    81.73  30.0  1
 XUY  Var_11    H231  C23  C24  O25  -159.28  30.0  1
 XUY  Var_12    C32   C27  C26  C13   111.42  30.0  2
 XUY  Var_13    C28   C27  C26  C13   -67.65  30.0  2
 XUY  Var_14    N08   S05  C03  C02   -78.12  30.0  2
 XUY  Var_15    O07   S05  C03  C02    37.40  30.0  2
 XUY  Var_16    O06   S05  C03  C02   167.11  30.0  2
 XUY  Var_17    N08   S05  C03  C04    99.65  30.0  2
 XUY  Var_18    O07   S05  C03  C04  -144.84  30.0  2
 XUY  Var_19    O06   S05  C03  C04   -15.13  30.0  2
 XUY  Var_20    H262  C26  C27  C28   170.73  30.0  2
 XUY  Var_21    H261  C26  C27  C28    53.81  30.0  2
 XUY  Var_22    H262  C26  C27  C32   -10.20  30.0  2
 XUY  Var_23    H261  C26  C27  C32  -127.12  30.0  2
 XUY  Var_24    C03   S05  N08  C10    88.58  30.0  3
 XUY  Var_25    C09   N08  S05  C03   -57.30  30.0  1
 XUY  Var_26    N14   C15  O17  C18   176.99  30.0  1
 XUY  Var_27    O16   C15  O17  C18    -3.41  30.0  1
 XUY  Var_28    C33   C09  N08  C10    76.91  30.0  2
 XUY  Var_29    O07   S05  N08  C10   -26.66  30.0  3
 XUY  Var_30    O06   S05  N08  C10  -156.56  30.0  3
 XUY  Var_31    O17   C15  N14  C13  -176.96  30.0  2
 XUY  Var_32    O16   C15  N14  C13     3.44  30.0  2
 XUY  Var_33    C11   C10  N08  C09   -98.09  30.0  3
 XUY  Var_34    O07   S05  N08  C09  -172.53  30.0  3
 XUY  Var_35    O06   S05  N08  C09    57.57  30.0  3
 XUY  Var_36    S05   N08  C10  C11   116.29  30.0  3
 XUY  Var_37    S05   N08  C09  C33  -135.90  30.0  3
 XUY  Var_38    N08   C09  C33  C34  -176.70  30.0  2
 XUY  Var_39    N08   C09  C33  C35    60.41  30.0  2
 XUY  Var_40    H092  C09  N08  C10   -46.38  30.0  2
 XUY  Var_41    H091  C09  N08  C10  -162.51  30.0  2
 XUY  Var_42    H343  C34  C33  C09   178.05  30.0  3
 XUY  Var_43    H341  C34  C33  C09   -62.35  30.0  3
 XUY  Var_44    H342  C34  C33  C09    58.02  30.0  3
 XUY  Var_45    H352  C35  C33  C09   -59.72  30.0  3
 XUY  Var_46    H351  C35  C33  C09    60.64  30.0  3
 XUY  Var_47    H353  C35  C33  C09  -180.00  30.0  3
 XUY  Var_48    H102  C10  N08  C09   137.57  30.0  3
 XUY  Var_49    H101  C10  N08  C09    21.27  30.0  3
 XUY  Var_50    H092  C09  C33  C34   -54.08  30.0  2
 XUY  Var_51    H091  C09  C33  C34    61.56  30.0  2
 XUY  Var_52    H352  C35  C33  C34   179.02  30.0  3
 XUY  Var_53    H351  C35  C33  C34   -60.62  30.0  3
 XUY  Var_54    H353  C35  C33  C34    58.75  30.0  3
 XUY  Var_55    H343  C34  C33  C35   -58.70  30.0  3
 XUY  Var_56    H341  C34  C33  C35    60.90  30.0  3
 XUY  Var_57    H342  C34  C33  C35  -178.73  30.0  3
 XUY  Var_58    H092  C09  C33  C35  -176.97  30.0  2
 XUY  Var_59    H091  C09  C33  C35   -61.33  30.0  2
 XUY  Var_60    H331  C33  C09  N08   -60.17  30.0  3
 XUY  Var_61    H141  N14  C15  O16   174.97  30.0  1
 XUY  Var_62    H141  N14  C15  O17    -5.44  30.0  1
 XUY  Var_63    H092  C09  N08  S05   100.82  30.0  2
 XUY  Var_64    H091  C09  N08  S05   -15.32  30.0  2
 XUY  Var_65    H102  C10  N08  S05    -8.05  30.0  3
 XUY  Var_66    H101  C10  N08  S05  -124.35  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
 XUY  chir_01  C13  C11  C26  N14  positiv
 XUY  chir_02  C21  C18  C22  C23  negativ
 XUY  chir_03  C22  O25  O20  C21  positiv
 XUY  chir_04  C11  O12  C10  C13  positiv
 XUY  chir_05  C18  O17  C19  C21  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
 XUY  plan-1  C26   0.020
 XUY  plan-1  C28   0.020
 XUY  plan-1  C27   0.020
 XUY  plan-1  C29   0.020
 XUY  plan-1  C30   0.020
 XUY  plan-1  C31   0.020
 XUY  plan-1  C32   0.020
 XUY  plan-1  H281  0.020
 XUY  plan-1  H291  0.020
 XUY  plan-1  H301  0.020
 XUY  plan-1  H311  0.020
 XUY  plan-1  H321  0.020
 XUY  plan-2  C15   0.020
 XUY  plan-2  N14   0.020
 XUY  plan-2  O16   0.020
 XUY  plan-2  O17   0.020
 XUY  plan-3  C01   0.020
 XUY  plan-3  C02   0.020
 XUY  plan-3  C03   0.020
 XUY  plan-3  C04   0.020
 XUY  plan-3  C36   0.020
 XUY  plan-3  C38   0.020
 XUY  plan-3  C39   0.020
 XUY  plan-3  N40   0.020
 XUY  plan-3  S05   0.020
 XUY  plan-3  S37   0.020
 XUY  plan-3  H011  0.020
 XUY  plan-3  H021  0.020
 XUY  plan-3  H041  0.020
 XUY  plan-3  H361  0.020

