# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 00:56:38 2022
#   Inital geometry file: a 243 line input string
#   Ligand name: (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C[C@H]8C7)c(nc2c1)C(F)(F)F
#
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
 XSY  XSY  "(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate"  ligand  105  58  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XSY
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
 XSY  C13   C  CH1   0  -0.286  -13.2651  -23.7334  14.0831
 XSY  C15   C  CH1   0  -0.156  -17.2993  -20.7464  16.5062
 XSY  C22   C  CH2   0  -0.462  -16.5753  -22.7154  17.9544
 XSY  C24   C  CR6   0   0.522  -13.5352  -16.0172  16.9333
 XSY  C28   C  CR66  0   0.234  -12.1336  -13.7296  16.7481
 XSY  C01   C  CH1   0  -0.174  -13.6217  -19.8113  16.0384
 XSY  C02   C  CH2   0  -0.514  -12.8558  -19.0347  17.1150
 XSY  C04   C  C     0   0.560  -13.0641  -21.2143  15.8496
 XSY  C05   C  CH1   0  -0.041  -13.9355  -18.1972  17.7824
 XSY  C06   C  CH2   0  -0.284  -15.1221  -19.1395  17.8128
 XSY  C08   C  C     0   0.562  -15.9132  -20.5509  15.8841
 XSY  C11   C  CT    0   0.046  -12.0792  -22.7962  14.3343
 XSY  C12   C  C     0   0.617  -10.8247  -23.3380  14.9376
 XSY  C14   C  CH2   0  -0.472  -12.4213  -23.2725  12.9497
 XSY  C18   C  CH2   0  -0.478  -17.4975  -22.2262  16.8406
 XSY  C19   C  C     0   0.764  -18.3205  -19.0522  15.1238
 XSY  C23   C  CH2   0  -0.431  -16.5766  -24.2389  18.1428
 XSY  C25   C  CR6   0  -0.152  -13.9321  -14.9442  16.0673
 XSY  C27   C  CR66  0   0.246  -11.7481  -14.7884  17.6001
 XSY  C29   C  CR16  0  -0.288  -10.5900  -14.6347  18.3784
 XSY  C31   C  CR16  0  -0.414  -11.3756  -12.5532  16.6801
 XSY  C32   C  CT    0   1.061  -15.1745  -15.0489  15.2152
 XSY  C33   C  CR16  0  -0.361   -9.8535  -13.4801  18.3099
 XSY  C34   C  CR6   0   0.401  -10.2409  -12.4232  17.4526
 XSY  C40   C  CT    0  -0.283   -8.5729  -21.3950  17.5314
 XSY  C41   C  CH2   0  -0.461   -7.1929  -20.8568  17.7719
 XSY  C42   C  CH2   0  -0.465   -8.1491  -20.0881  16.9246
 XSY  C43   C  CH3   0  -0.654   -9.5837  -21.4410  18.6483
 XSY  C44   C  C1    0  -0.203  -13.3413  -25.1369  14.5309
 XSY  C45   C  C1    0  -0.202  -14.3179  -25.6336  15.2941
 XSY  C46   C  CH2   0  -0.499  -15.4687  -24.8978  15.9076
 XSY  C47   C  CH2   0  -0.426  -15.4323  -24.9654  17.4359
 XSY  C48   C  CH1   0  -0.030  -19.3133  -17.5542  13.5823
 XSY  C49   C  CH2   0  -0.440  -18.1879  -17.2752  12.5757
 XSY  C50   C  CH1   0  -0.265  -18.7359  -17.6614  11.2188
 XSY  C51   C  CH1   0  -0.264  -20.2259  -17.8002  11.3387
 XSY  C52   C  CH2   0  -0.432  -20.6094  -17.4904  12.7692
 XSY  C53   C  CH2   0  -0.484  -19.3786  -19.0085  11.0716
 XSY  C58   C  CH3   0  -0.441   -8.3845  -11.0871  18.1089
 XSY  F54   F  F     0  -0.308  -15.0984  -16.0807  14.3686
 XSY  F55   F  F     0  -0.294  -15.3592  -13.9525  14.4889
 XSY  F56   F  F     0  -0.306  -16.2654  -15.2208  15.9668
 XSY  N03   N  NT    0  -0.470  -14.9705  -19.8957  16.5776
 XSY  N10   N  NH1   0  -0.689  -12.4272  -21.4588  14.6812
 XSY  N17   N  NH1   0  -0.673  -18.3080  -20.3257  15.5632
 XSY  N26   N  N     0  -0.453  -12.4764  -15.9277  17.6668
 XSY  N30   N  N     0  -0.389  -13.2503  -13.8519  15.9878
 XSY  N35   N  NC1   0  -0.841  -10.1305  -22.4276  15.6926
 XSY  O07   O  O2    0  -0.477  -14.3126  -17.0923  16.9507
 XSY  O09   O  O     0  -0.446  -13.1520  -22.0511  16.7273
 XSY  O16   O  O     0  -0.488  -15.6672  -21.0302  14.7843
 XSY  O20   O  O2    0  -0.485  -19.2159  -18.8707  14.1544
 XSY  O21   O  O     0  -0.510  -17.6052  -18.1797  15.5762
 XSY  O36   O  O     0  -0.436  -10.4396  -24.4734  14.7698
 XSY  O38   O  OS    0  -0.635   -8.8215  -23.9982  17.2060
 XSY  O39   O  OS    0  -0.638   -7.6015  -22.7185  15.4419
 XSY  O57   O  O2    0  -0.464   -9.5577  -11.2744  17.3399
 XSY  S37   S  S     0   1.414   -8.6592  -22.7799  16.4357
 XSY  H131  H  HCH1  0   0.297  -14.1897  -23.1784  14.1830
 XSY  H151  H  HCH1  0   0.273  -17.4075  -20.1694  17.4265
 XSY  H221  H  HCH2  0   0.242  -15.5476  -22.3848  17.7794
 XSY  H222  H  HCH2  0   0.235  -16.8845  -22.2286  18.8830
 XSY  H011  H  HCH1  0   0.290  -13.6242  -19.2604  15.0928
 XSY  H022  H  HCH2  0   0.286  -12.4418  -19.7128  17.8646
 XSY  H021  H  HCH2  0   0.290  -12.0324  -18.4536  16.7047
 XSY  H051  H  HCH1  0   0.293  -13.6581  -17.8445  18.7759
 XSY  H062  H  HCH2  0   0.281  -16.0690  -18.6046  17.8515
 XSY  H061  H  HCH2  0   0.268  -15.0495  -19.7835  18.6926
 XSY  H141  H  HCH2  0   0.280  -11.7323  -23.9760  12.4990
 XSY  H142  H  HCH2  0   0.285  -12.8295  -22.5370  12.2678
 XSY  H181  H  HCH2  0   0.256  -18.5366  -22.3673  17.1511
 XSY  H182  H  HCH2  0   0.245  -17.3666  -22.8156  15.9299
 XSY  H231  H  HCH2  0   0.218  -17.5373  -24.6574  17.8238
 XSY  H232  H  HCH2  0   0.232  -16.4977  -24.4623  19.2092
 XSY  H291  H  HCR6  0   0.277  -10.2868  -15.4393  19.0352
 XSY  H311  H  HCR6  0   0.277  -11.6906  -11.7562  16.0184
 XSY  H331  H  HCR6  0   0.295   -8.9679  -13.3953  18.9247
 XSY  H411  H  HCH2  0   0.285   -6.3480  -21.3256  17.2855
 XSY  H412  H  HCH2  0   0.286   -6.9986  -20.5194  18.7816
 XSY  H421  H  HCH2  0   0.285   -7.9540  -20.0359  15.8610
 XSY  H422  H  HCH2  0   0.285   -8.6269  -19.2085  17.3368
 XSY  H433  H  HCH3  0   0.257   -9.4732  -20.5479  19.2622
 XSY  H432  H  HCH3  0   0.255  -10.6069  -21.4583  18.2729
 XSY  H431  H  HCH3  0   0.258   -9.4332  -22.3075  19.2899
 XSY  H441  H  H     0   0.240  -12.5698  -25.8110  14.1816
 XSY  H451  H  H     0   0.234  -14.2749  -26.6952  15.5229
 XSY  H462  H  HCH2  0   0.235  -15.4836  -23.8578  15.5819
 XSY  H461  H  HCH2  0   0.229  -16.4074  -25.3438  15.5604
 XSY  H472  H  HCH2  0   0.223  -15.4370  -26.0158  17.7424
 XSY  H471  H  HCH2  0   0.218  -14.4818  -24.5515  17.7848
 XSY  H481  H  HCH1  0   0.259  -19.3166  -16.8264  14.3944
 XSY  H491  H  HCH2  0   0.247  -17.2580  -17.7831  12.8375
 XSY  H492  H  HCH2  0   0.243  -17.9733  -16.2036  12.5857
 XSY  H501  H  HCH1  0   0.248  -18.2885  -17.2096  10.3416
 XSY  H511  H  HCH1  0   0.248  -20.8823  -17.4526  10.5501
 XSY  H521  H  HCH2  0   0.245  -20.9993  -16.4712  12.8203
 XSY  H522  H  HCH2  0   0.245  -21.3798  -18.1459  13.1808
 XSY  H532  H  HCH2  0   0.250  -19.4230  -19.4160  10.0692
 XSY  H531  H  HCH2  0   0.242  -19.2433  -19.7608  11.8387
 XSY  H583  H  HCH3  0   0.263   -8.0069  -10.1004  17.8535
 XSY  H582  H  HCH3  0   0.233   -8.5892  -11.1172  19.1818
 XSY  H581  H  HCH3  0   0.233   -7.6172  -11.8281  17.8720
 XSY  H101  H  HNH1  0   0.414  -12.4311  -20.7570  13.9552
 XSY  H171  H  HNH1  0   0.404  -18.8257  -21.0291  15.0590
 XSY  H351  H  HNC1  0   0.452  -10.3806  -21.4464  15.6311

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
 XSY  C53  C50   single    1.500  0.020  1.500
 XSY  C53  C51   single    1.500  0.020  1.500
 XSY  C50  C51   single    1.501  0.020  1.501
 XSY  C50  C49   single    1.513  0.020  1.513
 XSY  C51  C52   single    1.513  0.020  1.513
 XSY  C49  C48   single    1.535  0.020  1.535
 XSY  C14  C13   single    1.486  0.020  1.486
 XSY  C14  C11   single    1.504  0.020  1.504
 XSY  F55  C32   single    1.328  0.020  1.328
 XSY  C52  C48   single    1.531  0.020  1.531
 XSY  F54  C32   single    1.337  0.020  1.337
 XSY  C48  O20   single    1.439  0.020  1.439
 XSY  C13  C11   single    1.532  0.020  1.532
 XSY  C13  C44   single    1.475  0.020  1.475
 XSY  C32  F56   single    1.336  0.020  1.336
 XSY  C32  C25   single    1.510  0.020  1.510
 XSY  O20  C19   single    1.332  0.020  1.332
 XSY  C11  N10   single    1.425  0.020  1.425
 XSY  C11  C12   single    1.494  0.020  1.494
 XSY  C44  C45   double    1.335  0.020  1.335
 XSY  O36  C12   double    1.211  0.020  1.211
 XSY  N10  C04   single    1.353  0.020  1.353
 XSY  C12  N35   single    1.371  0.020  1.371
 XSY  O16  C08   double    1.225  0.020  1.225
 XSY  N30  C25   aromatic  1.290  0.020  1.290
 XSY  N30  C28   aromatic  1.356  0.020  1.356
 XSY  C45  C46   single    1.497  0.020  1.497
 XSY  C19  N17   single    1.347  0.020  1.347
 XSY  C19  O21   double    1.215  0.020  1.215
 XSY  C25  C24   aromatic  1.435  0.020  1.435
 XSY  O39  S37   double    1.453  0.020  1.453
 XSY  N17  C15   single    1.444  0.020  1.444
 XSY  N35  S37   single    1.686  0.020  1.686
 XSY  C08  C15   single    1.532  0.020  1.532
 XSY  C08  N03   single    1.341  0.020  1.341
 XSY  C46  C47   single    1.530  0.020  1.530
 XSY  C04  C01   single    1.522  0.020  1.522
 XSY  C04  O09   double    1.216  0.020  1.216
 XSY  C01  N03   single    1.455  0.020  1.455
 XSY  C01  C02   single    1.533  0.020  1.533
 XSY  C31  C28   aromatic  1.401  0.020  1.401
 XSY  C31  C34   aromatic  1.379  0.020  1.379
 XSY  C28  C27   aromatic  1.413  0.020  1.413
 XSY  S37  O38   double    1.451  0.020  1.451
 XSY  S37  C40   single    1.768  0.020  1.768
 XSY  C15  C18   single    1.530  0.020  1.530
 XSY  N03  C06   single    1.456  0.020  1.456
 XSY  O07  C24   single    1.327  0.020  1.327
 XSY  O07  C05   single    1.433  0.020  1.433
 XSY  C24  N26   aromatic  1.291  0.020  1.291
 XSY  C18  C22   single    1.527  0.020  1.527
 XSY  C42  C40   single    1.502  0.020  1.502
 XSY  C42  C41   single    1.491  0.020  1.491
 XSY  C02  C05   single    1.521  0.020  1.521
 XSY  C47  C23   single    1.529  0.020  1.529
 XSY  O57  C34   single    1.341  0.020  1.341
 XSY  O57  C58   single    1.415  0.020  1.415
 XSY  C34  C33   aromatic  1.415  0.020  1.415
 XSY  C05  C06   single    1.515  0.020  1.515
 XSY  C40  C41   single    1.501  0.020  1.501
 XSY  C40  C43   single    1.507  0.020  1.507
 XSY  C27  N26   aromatic  1.354  0.020  1.354
 XSY  C27  C29   aromatic  1.404  0.020  1.404
 XSY  C22  C23   single    1.535  0.020  1.535
 XSY  C33  C29   aromatic  1.371  0.020  1.371
 XSY  C13  H131  single    0.970  0.020  1.090
 XSY  C15  H151  single    0.970  0.020  1.090
 XSY  C22  H221  single    0.970  0.020  1.090
 XSY  C22  H222  single    0.970  0.020  1.090
 XSY  C01  H011  single    0.970  0.020  1.090
 XSY  C02  H022  single    0.970  0.020  1.090
 XSY  C02  H021  single    0.970  0.020  1.090
 XSY  C05  H051  single    0.970  0.020  1.090
 XSY  C06  H062  single    0.970  0.020  1.090
 XSY  C06  H061  single    0.970  0.020  1.090
 XSY  C14  H141  single    0.970  0.020  1.090
 XSY  C14  H142  single    0.970  0.020  1.090
 XSY  C18  H181  single    0.970  0.020  1.090
 XSY  C18  H182  single    0.970  0.020  1.090
 XSY  C23  H231  single    0.970  0.020  1.090
 XSY  C23  H232  single    0.970  0.020  1.090
 XSY  C29  H291  single    0.930  0.020  1.080
 XSY  C31  H311  single    0.930  0.020  1.080
 XSY  C33  H331  single    0.930  0.020  1.080
 XSY  C41  H411  single    0.970  0.020  1.090
 XSY  C41  H412  single    0.970  0.020  1.090
 XSY  C42  H421  single    0.970  0.020  1.090
 XSY  C42  H422  single    0.970  0.020  1.090
 XSY  C43  H433  single    0.970  0.020  1.090
 XSY  C43  H432  single    0.970  0.020  1.090
 XSY  C43  H431  single    0.970  0.020  1.090
 XSY  C44  H441  single    0.930  0.020  1.080
 XSY  C45  H451  single    0.930  0.020  1.080
 XSY  C46  H462  single    0.970  0.020  1.090
 XSY  C46  H461  single    0.970  0.020  1.090
 XSY  C47  H472  single    0.970  0.020  1.090
 XSY  C47  H471  single    0.970  0.020  1.090
 XSY  C48  H481  single    0.970  0.020  1.090
 XSY  C49  H491  single    0.970  0.020  1.090
 XSY  C49  H492  single    0.970  0.020  1.090
 XSY  C50  H501  single    0.970  0.020  1.090
 XSY  C51  H511  single    0.970  0.020  1.090
 XSY  C52  H521  single    0.970  0.020  1.090
 XSY  C52  H522  single    0.970  0.020  1.090
 XSY  C53  H532  single    0.970  0.020  1.090
 XSY  C53  H531  single    0.970  0.020  1.090
 XSY  C58  H583  single    0.970  0.020  1.090
 XSY  C58  H582  single    0.970  0.020  1.090
 XSY  C58  H581  single    0.970  0.020  1.090
 XSY  N10  H101  single    0.860  0.020  1.020
 XSY  N17  H171  single    0.860  0.020  1.020
 XSY  N35  H351  single    0.860  0.020  1.020

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
 XSY  H131  C13  C44   114.55  3.000
 XSY  H131  C13  C14   113.34  3.000
 XSY  C44   C13  C14   123.77  3.000
 XSY  H131  C13  C11   109.40  3.000
 XSY  C44   C13  C11   124.90  3.000
 XSY  C14   C13  C11    59.73  3.000
 XSY  H151  C15  N17   109.11  3.000
 XSY  H151  C15  C18   108.31  3.000
 XSY  N17   C15  C18   109.52  3.000
 XSY  H151  C15  C08   111.38  3.000
 XSY  C18   C15  C08   109.24  3.000
 XSY  N17   C15  C08   109.25  3.000
 XSY  H222  C22  H221  105.49  3.000
 XSY  H222  C22  C23   109.72  3.000
 XSY  H221  C22  C23   108.69  3.000
 XSY  H222  C22  C18   107.83  3.000
 XSY  H221  C22  C18   110.74  3.000
 XSY  C23   C22  C18   114.02  3.000
 XSY  O07   C24  N26   121.95  3.000
 XSY  N26   C24  C25   121.19  3.000
 XSY  O07   C24  C25   116.86  3.000
 XSY  N30   C28  C31   119.59  3.000
 XSY  C31   C28  C27   120.72  3.000
 XSY  N30   C28  C27   119.68  3.000
 XSY  H011  C01  N03   110.32  3.000
 XSY  H011  C01  C04   110.96  3.000
 XSY  N03   C01  C04   109.40  3.000
 XSY  H011  C01  C02   110.67  3.000
 XSY  N03   C01  C02   103.44  3.000
 XSY  C04   C01  C02   111.80  3.000
 XSY  H021  C02  H022  107.67  3.000
 XSY  H021  C02  C05   114.12  3.000
 XSY  H022  C02  C05   108.05  3.000
 XSY  H021  C02  C01   112.57  3.000
 XSY  H022  C02  C01   110.91  3.000
 XSY  C05   C02  C01   103.44  3.000
 XSY  O09   C04  N10   122.21  3.000
 XSY  O09   C04  C01   121.23  3.000
 XSY  N10   C04  C01   116.51  3.000
 XSY  H051  C05  O07   110.26  3.000
 XSY  H051  C05  C06   112.47  3.000
 XSY  O07   C05  C06   106.55  3.000
 XSY  H051  C05  C02   113.42  3.000
 XSY  C06   C05  C02   102.85  3.000
 XSY  O07   C05  C02   110.89  3.000
 XSY  H061  C06  H062  108.59  3.000
 XSY  H061  C06  N03   111.71  3.000
 XSY  H062  C06  N03   112.08  3.000
 XSY  H061  C06  C05   109.30  3.000
 XSY  H062  C06  C05   112.11  3.000
 XSY  N03   C06  C05   102.97  3.000
 XSY  O16   C08  N03   120.96  3.000
 XSY  N03   C08  C15   119.23  3.000
 XSY  O16   C08  C15   119.77  3.000
 XSY  N10   C11  C14   117.77  3.000
 XSY  N10   C11  C12   116.57  3.000
 XSY  C14   C11  C12   116.62  3.000
 XSY  C12   C11  C13   119.63  3.000
 XSY  N10   C11  C13   115.15  3.000
 XSY  C14   C11  C13    58.62  3.000
 XSY  O36   C12  N35   122.54  3.000
 XSY  N35   C12  C11   114.00  3.000
 XSY  O36   C12  C11   123.46  3.000
 XSY  H142  C14  H141  114.78  3.000
 XSY  H142  C14  C11   116.77  3.000
 XSY  H141  C14  C11   116.38  3.000
 XSY  H142  C14  C13   118.47  3.000
 XSY  H141  C14  C13   118.50  3.000
 XSY  C11   C14  C13    61.65  3.000
 XSY  H182  C18  H181  106.32  3.000
 XSY  H182  C18  C22   111.27  3.000
 XSY  H181  C18  C22   108.99  3.000
 XSY  H182  C18  C15   108.91  3.000
 XSY  H181  C18  C15   108.06  3.000
 XSY  C22   C18  C15   113.03  3.000
 XSY  O21   C19  O20   124.66  3.000
 XSY  O21   C19  N17   123.48  3.000
 XSY  O20   C19  N17   111.86  3.000
 XSY  H232  C23  H231  105.63  3.000
 XSY  H232  C23  C47   107.47  3.000
 XSY  H231  C23  C47   109.90  3.000
 XSY  H232  C23  C22   108.83  3.000
 XSY  H231  C23  C22   110.13  3.000
 XSY  C47   C23  C22   114.47  3.000
 XSY  N30   C25  C32   117.30  3.000
 XSY  N30   C25  C24   121.61  3.000
 XSY  C32   C25  C24   121.09  3.000
 XSY  N26   C27  C29   120.58  3.000
 XSY  C29   C27  C28   118.52  3.000
 XSY  N26   C27  C28   120.90  3.000
 XSY  H291  C29  C33   120.40  3.000
 XSY  H291  C29  C27   119.10  3.000
 XSY  C33   C29  C27   120.50  3.000
 XSY  H311  C31  C34   120.82  3.000
 XSY  H311  C31  C28   119.36  3.000
 XSY  C34   C31  C28   119.81  3.000
 XSY  F56   C32  F55   107.48  3.000
 XSY  F56   C32  F54   107.66  3.000
 XSY  F55   C32  F54   107.38  3.000
 XSY  F56   C32  C25   111.30  3.000
 XSY  F54   C32  C25   111.35  3.000
 XSY  F55   C32  C25   111.46  3.000
 XSY  H331  C33  C34   120.67  3.000
 XSY  H331  C33  C29   118.52  3.000
 XSY  C34   C33  C29   120.81  3.000
 XSY  O57   C34  C33   123.45  3.000
 XSY  C33   C34  C31   119.63  3.000
 XSY  O57   C34  C31   116.92  3.000
 XSY  S37   C40  C43   113.74  3.000
 XSY  C43   C40  C42   121.01  3.000
 XSY  S37   C40  C42   116.42  3.000
 XSY  C43   C40  C41   120.59  3.000
 XSY  C42   C40  C41    59.55  3.000
 XSY  S37   C40  C41   115.16  3.000
 XSY  H412  C41  H411  114.48  3.000
 XSY  H412  C41  C42   118.99  3.000
 XSY  H411  C41  C42   117.95  3.000
 XSY  H412  C41  C40   115.24  3.000
 XSY  H411  C41  C40   119.39  3.000
 XSY  C42   C41  C40    60.27  3.000
 XSY  H422  C42  H421  114.49  3.000
 XSY  H422  C42  C41   119.05  3.000
 XSY  H421  C42  C41   117.88  3.000
 XSY  H422  C42  C40   115.38  3.000
 XSY  H421  C42  C40   119.32  3.000
 XSY  C41   C42  C40    60.18  3.000
 XSY  H431  C43  H432  108.67  3.000
 XSY  H431  C43  H433  107.84  3.000
 XSY  H432  C43  H433  107.60  3.000
 XSY  H431  C43  C40   111.62  3.000
 XSY  H432  C43  C40   112.02  3.000
 XSY  H433  C43  C40   108.94  3.000
 XSY  H441  C44  C45   118.30  3.000
 XSY  H441  C44  C13   117.24  3.000
 XSY  C45   C44  C13   124.41  3.000
 XSY  H451  C45  C46   115.10  3.000
 XSY  H451  C45  C44   117.04  3.000
 XSY  C46   C45  C44   127.85  3.000
 XSY  H461  C46  H462  106.38  3.000
 XSY  H461  C46  C47   108.60  3.000
 XSY  H462  C46  C47   109.94  3.000
 XSY  H461  C46  C45   109.18  3.000
 XSY  H462  C46  C45   110.91  3.000
 XSY  C47   C46  C45   111.67  3.000
 XSY  H471  C47  H472  106.12  3.000
 XSY  H471  C47  C46   108.82  3.000
 XSY  H472  C47  C46   108.78  3.000
 XSY  H471  C47  C23   108.85  3.000
 XSY  H472  C47  C23   108.87  3.000
 XSY  C46   C47  C23   115.03  3.000
 XSY  H481  C48  O20   108.35  3.000
 XSY  H481  C48  C52   111.41  3.000
 XSY  O20   C48  C52   107.85  3.000
 XSY  H481  C48  C49   111.66  3.000
 XSY  O20   C48  C49   112.17  3.000
 XSY  C52   C48  C49   105.34  3.000
 XSY  H492  C49  H491  106.67  3.000
 XSY  H492  C49  C50   109.24  3.000
 XSY  H491  C49  C50   113.88  3.000
 XSY  H492  C49  C48   108.43  3.000
 XSY  H491  C49  C48   112.49  3.000
 XSY  C50   C49  C48   106.02  3.000
 XSY  H501  C50  C53   118.17  3.000
 XSY  H501  C50  C51   120.87  3.000
 XSY  C53   C50  C51    59.96  3.000
 XSY  H501  C50  C49   118.03  3.000
 XSY  C51   C50  C49   108.14  3.000
 XSY  C53   C50  C49   118.19  3.000
 XSY  H511  C51  C53   118.11  3.000
 XSY  H511  C51  C52   117.96  3.000
 XSY  C53   C51  C52   118.46  3.000
 XSY  H511  C51  C50   120.90  3.000
 XSY  C52   C51  C50   107.95  3.000
 XSY  C53   C51  C50    59.97  3.000
 XSY  H522  C52  H521  106.90  3.000
 XSY  H522  C52  C51   114.34  3.000
 XSY  H521  C52  C51   109.01  3.000
 XSY  H522  C52  C48   111.83  3.000
 XSY  H521  C52  C48   108.43  3.000
 XSY  C51   C52  C48   106.19  3.000
 XSY  H531  C53  H532  113.54  3.000
 XSY  H531  C53  C51   120.27  3.000
 XSY  H532  C53  C51   116.41  3.000
 XSY  H531  C53  C50   120.06  3.000
 XSY  H532  C53  C50   116.51  3.000
 XSY  C51   C53  C50    60.07  3.000
 XSY  H581  C58  H582  109.01  3.000
 XSY  H581  C58  H583  108.71  3.000
 XSY  H582  C58  H583  108.71  3.000
 XSY  H581  C58  O57   111.99  3.000
 XSY  H582  C58  O57   112.00  3.000
 XSY  H583  C58  O57   106.29  3.000
 XSY  C08   N03  C06   128.25  3.000
 XSY  C06   N03  C01   112.37  3.000
 XSY  C08   N03  C01   119.23  3.000
 XSY  H101  N10  C11   118.58  3.000
 XSY  H101  N10  C04   119.57  3.000
 XSY  C11   N10  C04   119.66  3.000
 XSY  H171  N17  C19   119.44  3.000
 XSY  H171  N17  C15   118.82  3.000
 XSY  C19   N17  C15   119.67  3.000
 XSY  C27   N26  C24   118.13  3.000
 XSY  C25   N30  C28   118.48  3.000
 XSY  H351  N35  S37   116.37  3.000
 XSY  H351  N35  C12   118.94  3.000
 XSY  S37   N35  C12   123.08  3.000
 XSY  C05   O07  C24   118.56  3.000
 XSY  C48   O20  C19   117.35  3.000
 XSY  C58   O57  C34   119.34  3.000
 XSY  O39   S37  O38   118.71  3.000
 XSY  O38   S37  N35   108.18  3.000
 XSY  O39   S37  N35   108.97  3.000
 XSY  O38   S37  C40   109.53  3.000
 XSY  N35   S37  C40    98.75  3.000
 XSY  O39   S37  C40   110.81  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
 XSY  CONST_01  C28   N30  C25  C24      0.00   0.0  0
 XSY  CONST_02  C28   C27  N26  C24      0.00   0.0  0
 XSY  CONST_03  C29   C27  N26  C24    180.00   0.0  0
 XSY  CONST_04  C33   C34  C31  C28      0.00   0.0  0
 XSY  CONST_05  C33   C29  C27  C28      0.00   0.0  0
 XSY  CONST_06  C31   C28  N30  C25    180.00   0.0  0
 XSY  CONST_07  C27   C28  N30  C25      0.00   0.0  0
 XSY  CONST_08  C27   N26  C24  C25      0.00   0.0  0
 XSY  CONST_09  C34   C31  C28  C27      0.00   0.0  0
 XSY  CONST_10  C34   C33  C29  C27      0.00   0.0  0
 XSY  CONST_11  N30   C28  C27  C29    180.00   0.0  0
 XSY  CONST_12  C31   C28  C27  C29      0.00   0.0  0
 XSY  CONST_13  C31   C34  C33  C29      0.00   0.0  0
 XSY  CONST_14  N26   C27  C28  C31    180.00   0.0  0
 XSY  CONST_15  N26   C27  C29  C33    180.00   0.0  0
 XSY  CONST_16  N30   C28  C31  C34    180.00   0.0  0
 XSY  CONST_17  N30   C25  C24  N26      0.00   0.0  0
 XSY  CONST_18  N30   C28  C27  N26      0.00   0.0  0
 XSY  CONST_19  C01   N03  C08  C15    180.00   0.0  0
 XSY  CONST_20  C06   N03  C08  C15      0.00   0.0  0
 XSY  CONST_21  C11   N10  C04  C01    180.00   0.0  0
 XSY  CONST_22  C32   C25  N30  C28    180.00   0.0  0
 XSY  CONST_23  O57   C34  C31  C28    180.00   0.0  0
 XSY  CONST_24  O07   C24  N26  C27    180.00   0.0  0
 XSY  CONST_25  O57   C34  C33  C29    180.00   0.0  0
 XSY  CONST_26  N26   C24  C25  C32    180.00   0.0  0
 XSY  CONST_27  O07   C24  C25  N30    180.00   0.0  0
 XSY  CONST_28  O16   C08  N03  C01      0.00   0.0  0
 XSY  CONST_29  O16   C08  N03  C06    180.00   0.0  0
 XSY  CONST_30  O09   C04  N10  C11      0.00   0.0  0
 XSY  CONST_31  H291  C29  C27  C28    180.00   0.0  0
 XSY  CONST_32  H311  C31  C28  C27    180.00   0.0  0
 XSY  CONST_33  H331  C33  C29  C27    180.00   0.0  0
 XSY  CONST_34  H331  C33  C34  C31    180.00   0.0  0
 XSY  CONST_35  H311  C31  C34  C33    180.00   0.0  0
 XSY  CONST_36  H291  C29  C33  C34    180.00   0.0  0
 XSY  CONST_37  H291  C29  C27  N26      0.00   0.0  0
 XSY  CONST_38  H311  C31  C28  N30      0.00   0.0  0
 XSY  CONST_39  H101  N10  C04  C01      0.00   0.0  0
 XSY  CONST_40  H101  N10  C04  O09    180.00   0.0  0
 XSY  CONST_41  S37   N35  C12  C11    180.00   0.0  0
 XSY  CONST_42  H351  N35  C12  C11      0.00   0.0  0
 XSY  CONST_43  S37   N35  C12  O36      0.00   0.0  0
 XSY  CONST_44  H351  N35  C12  O36    180.00   0.0  0
 XSY  Var_01    C46   C45  C44  C13     -3.59   0.0  0
 XSY  Var_02    N10   C11  C14  C13   -103.97  30.0  3
 XSY  Var_03    C04   N10  C11  C13     65.80  30.0  1
 XSY  Var_04    C23   C22  C18  C15   -169.89  30.0  1
 XSY  Var_05    C46   C47  C23  C22    -65.53  30.0  1
 XSY  Var_06    C05   C06  N03  C01     18.47  30.0  3
 XSY  Var_07    C14   C11  N10  C04    132.03  30.0  1
 XSY  Var_08    C08   N03  C06  C05   -157.06  30.0  3
 XSY  Var_09    C44   C13  C14  C11   -113.99  30.0  3
 XSY  Var_10    C45   C44  C13  C11    123.81  30.0  1
 XSY  Var_11    C45   C44  C13  C14   -162.02  30.0  1
 XSY  Var_12    C47   C23  C22  C18     96.80  30.0  1
 XSY  Var_13    C45   C46  C47  C23   -179.92  30.0  1
 XSY  Var_14    N10   C11  C13  C44   -139.36  30.0  1
 XSY  Var_15    C47   C46  C45  C44   -117.89  30.0  1
 XSY  Var_16    C53   C50  C49  C48    -50.11  30.0  1
 XSY  Var_17    C51   C50  C49  C48     14.93  30.0  1
 XSY  Var_18    C53   C51  C52  C48     49.34  30.0  1
 XSY  Var_19    C50   C51  C52  C48    -15.66  30.0  1
 XSY  Var_20    C51   C53  C50  C49     95.63  30.0  1
 XSY  Var_21    C52   C51  C50  C49      0.41  30.0  1
 XSY  Var_22    C52   C51  C53  C50    -95.25  30.0  1
 XSY  Var_23    C12   C11  C14  C13    110.00  30.0  3
 XSY  Var_24    C12   C11  N10  C04    -81.92  30.0  1
 XSY  Var_25    C25   C24  O07  C05    178.75  30.0  2
 XSY  Var_26    N26   C24  O07  C05     -1.87  30.0  2
 XSY  Var_27    C44   C13  C11  C12      7.30  30.0  1
 XSY  Var_28    S37   C40  C42  C41   -104.99  30.0  1
 XSY  Var_29    C43   C40  C42  C41    109.60  30.0  1
 XSY  Var_30    H451  C45  C44  C13    177.77   0.0  0
 XSY  Var_31    H441  C44  C45  C46    178.88   0.0  0
 XSY  Var_32    H141  C14  C11  C13   -109.73  30.0  3
 XSY  Var_33    H142  C14  C11  C13    109.54  30.0  3
 XSY  Var_34    H101  N10  C11  C13    -97.30  30.0  1
 XSY  Var_35    H221  C22  C18  C15    -46.95  30.0  1
 XSY  Var_36    H222  C22  C18  C15     68.00  30.0  1
 XSY  Var_37    H472  C47  C23  C22    172.12  30.0  1
 XSY  Var_38    H471  C47  C23  C22     56.86  30.0  1
 XSY  Var_39    H062  C06  N03  C01    139.15  30.0  3
 XSY  Var_40    H061  C06  N03  C01    -98.71  30.0  3
 XSY  Var_41    H062  C06  N03  C08    -36.37  30.0  3
 XSY  Var_42    H061  C06  N03  C08     85.76  30.0  3
 XSY  Var_43    H131  C13  C14  C11     99.62  30.0  3
 XSY  Var_44    H441  C44  C13  C11    -58.63  30.0  1
 XSY  Var_45    H441  C44  C13  C14     15.54  30.0  1
 XSY  Var_46    H101  N10  C11  C14    -31.07  30.0  1
 XSY  Var_47    H231  C23  C22  C18    -27.60  30.0  1
 XSY  Var_48    H232  C23  C22  C18   -142.95  30.0  1
 XSY  Var_49    H462  C46  C47  C23     56.53  30.0  1
 XSY  Var_50    H461  C46  C47  C23    -59.47  30.0  1
 XSY  Var_51    H181  C18  C22  C23     69.94  30.0  1
 XSY  Var_52    H182  C18  C22  C23    -46.98  30.0  1
 XSY  Var_53    H411  C41  C42  C40    109.67  30.0  1
 XSY  Var_54    H412  C41  C42  C40   -104.18  30.0  1
 XSY  Var_55    H421  C42  C41  C40   -109.59  30.0  1
 XSY  Var_56    H422  C42  C41  C40    104.29  30.0  1
 XSY  Var_57    H141  C14  C13  C44     -7.64  30.0  3
 XSY  Var_58    H142  C14  C13  C44    139.18  30.0  3
 XSY  Var_59    H462  C46  C45  C44      5.10  30.0  1
 XSY  Var_60    H461  C46  C45  C44    122.01  30.0  1
 XSY  Var_61    H131  C13  C44  C45    -15.99  30.0  1
 XSY  Var_62    H472  C47  C46  C45    -57.51  30.0  1
 XSY  Var_63    H471  C47  C46  C45     57.68  30.0  1
 XSY  Var_64    H231  C23  C47  C46     59.00  30.0  1
 XSY  Var_65    H232  C23  C47  C46    173.48  30.0  1
 XSY  Var_66    H451  C45  C46  C47     60.77  30.0  1
 XSY  Var_67    H221  C22  C23  C47    -27.25  30.0  1
 XSY  Var_68    H222  C22  C23  C47   -142.14  30.0  1
 XSY  Var_69    H501  C50  C49  C48    156.76  30.0  1
 XSY  Var_70    H511  C51  C52  C48   -157.20  30.0  1
 XSY  Var_71    H532  C53  C50  C49   -157.72  30.0  1
 XSY  Var_72    H531  C53  C50  C49    -14.17  30.0  1
 XSY  Var_73    H511  C51  C50  C49    140.61  30.0  1
 XSY  Var_74    H511  C51  C53  C50    111.33  30.0  1
 XSY  Var_75    H532  C53  C51  C50   -106.81  30.0  1
 XSY  Var_76    H531  C53  C51  C50    109.47  30.0  1
 XSY  Var_77    H521  C52  C51  C50    100.98  30.0  1
 XSY  Var_78    H522  C52  C51  C50   -139.46  30.0  1
 XSY  Var_79    H501  C50  C53  C51   -111.27  30.0  1
 XSY  Var_80    H491  C49  C50  C51    139.16  30.0  1
 XSY  Var_81    H492  C49  C50  C51   -101.72  30.0  1
 XSY  Var_82    H532  C53  C51  C52    157.94  30.0  1
 XSY  Var_83    H531  C53  C51  C52     14.21  30.0  1
 XSY  Var_84    H501  C50  C51  C52   -140.12  30.0  1
 XSY  Var_85    H491  C49  C50  C53     74.12  30.0  1
 XSY  Var_86    H492  C49  C50  C53   -166.76  30.0  1
 XSY  Var_87    H521  C52  C51  C53    165.97  30.0  1
 XSY  Var_88    H522  C52  C51  C53    -74.47  30.0  1
 XSY  Var_89    H141  C14  C11  N10    146.30  30.0  3
 XSY  Var_90    H142  C14  C11  N10      5.58  30.0  3
 XSY  Var_91    H131  C13  C11  N10      2.15  30.0  1
 XSY  Var_92    O36   C12  C11  C13     30.83  30.0  3
 XSY  Var_93    N35   C12  C11  C13   -149.90  30.0  3
 XSY  Var_94    F55   C32  C25  C24   -179.90  30.0  3
 XSY  Var_95    F54   C32  C25  C24    -60.01  30.0  3
 XSY  Var_96    F56   C32  C25  C24     60.13  30.0  3
 XSY  Var_97    O36   C12  C11  C14    -36.52  30.0  3
 XSY  Var_98    N35   C12  C11  C14    142.75  30.0  3
 XSY  Var_99    C58   O57  C34  C31   -179.96  30.0  2
 XSY  Var_100   C58   O57  C34  C33      0.00  30.0  2
 XSY  Var_101   O39   S37  C40  C41    -30.88  30.0  2
 XSY  Var_102   N35   S37  C40  C41   -145.11  30.0  2
 XSY  Var_103   O38   S37  C40  C41    101.97  30.0  2
 XSY  Var_104   O39   S37  C40  C42     36.06  30.0  2
 XSY  Var_105   N35   S37  C40  C42    -78.17  30.0  2
 XSY  Var_106   O38   S37  C40  C42    168.90  30.0  2
 XSY  Var_107   N30   C25  C32  F54    120.29  30.0  2
 XSY  Var_108   N30   C25  C32  F55      0.40  30.0  2
 XSY  Var_109   N30   C25  C32  F56   -119.58  30.0  2
 XSY  Var_110   O36   C12  C11  N10    177.04  30.0  3
 XSY  Var_111   N35   C12  C11  N10     -3.69  30.0  3
 XSY  Var_112   H141  C14  C11  C12      0.27  30.0  3
 XSY  Var_113   H142  C14  C11  C12   -140.45  30.0  3
 XSY  Var_114   H131  C13  C11  C12    148.81  30.0  1
 XSY  Var_115   H101  N10  C11  C12    114.98  30.0  1
 XSY  Var_116   H433  C43  C40  C41     37.86  30.0  3
 XSY  Var_117   H432  C43  C40  C41    156.77  30.0  3
 XSY  Var_118   H431  C43  C40  C41    -81.11  30.0  3
 XSY  Var_119   H433  C43  C40  C42    -32.78  30.0  3
 XSY  Var_120   H432  C43  C40  C42     86.13  30.0  3
 XSY  Var_121   H431  C43  C40  C42   -151.75  30.0  3
 XSY  Var_122   H421  C42  C40  C43   -143.17  30.0  1
 XSY  Var_123   H422  C42  C40  C43     -0.74  30.0  1
 XSY  Var_124   H411  C41  C40  C43    142.38  30.0  1
 XSY  Var_125   H412  C41  C40  C43      0.06  30.0  1
 XSY  Var_126   H421  C42  C40  S37      2.24  30.0  1
 XSY  Var_127   H422  C42  C40  S37    144.67  30.0  1
 XSY  Var_128   H411  C41  C40  S37     -0.22  30.0  1
 XSY  Var_129   H412  C41  C40  S37   -142.54  30.0  1
 XSY  Var_130   H451  C45  C44  H441     0.24   0.0  0
 XSY  Var_131   O20   C19  N17  C15    173.07  30.0  2
 XSY  Var_132   O21   C19  N17  C15     -7.66  30.0  2
 XSY  Var_133   C40   S37  N35  C12   -165.80  30.0  3
 XSY  Var_134   O39   S37  C40  C43   -176.05  30.0  2
 XSY  Var_135   N35   S37  C40  C43     69.72  30.0  2
 XSY  Var_136   O38   S37  C40  C43    -43.21  30.0  2
 XSY  Var_137   N17   C19  O20  C48   -179.02  30.0  3
 XSY  Var_138   O21   C19  O20  C48      1.72  30.0  3
 XSY  Var_139   H583  C58  O57  C34    179.86  30.0  3
 XSY  Var_140   H582  C58  O57  C34    -61.55  30.0  3
 XSY  Var_141   H581  C58  O57  C34     61.28  30.0  3
 XSY  Var_142   H351  N35  S37  C40     28.85  30.0  2
 XSY  Var_143   H433  C43  C40  S37   -179.05  30.0  3
 XSY  Var_144   H432  C43  C40  S37    -60.14  30.0  3
 XSY  Var_145   H431  C43  C40  S37     61.98  30.0  3
 XSY  Var_146   O39   S37  N35  C12     78.54  30.0  3
 XSY  Var_147   O38   S37  N35  C12    -51.81  30.0  3
 XSY  Var_148   H171  N17  C19  O20      9.60  30.0  2
 XSY  Var_149   H171  N17  C19  O21   -171.13  30.0  2
 XSY  Var_150   H351  N35  S37  O38    142.84  30.0  2
 XSY  Var_151   H351  N35  S37  O39    -86.80  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
 XSY  chir_02  C15  N17  C08  C18  positiv
 XSY  chir_03  C01  N03  C04  C02  positiv
 XSY  chir_04  C05  O07  C02  C06  positiv
 XSY  chir_07  C48  C49  C52  O20  negativ
 XSY  chir_08  C13  C14  C11  C44  both
 XSY  chir_09  C11  C12  C13  C14  both
 XSY  chir_10  C40  C43  C41  C42  both
 XSY  chir_11  C50  C53  C51  C49  both
 XSY  chir_12  C51  C52  C50  C53  both

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
 XSY  plan-1  C19   0.020
 XSY  plan-1  N17   0.020
 XSY  plan-1  O20   0.020
 XSY  plan-1  O21   0.020
 XSY  plan-2  C01   0.020
 XSY  plan-2  C04   0.020
 XSY  plan-2  C11   0.020
 XSY  plan-2  N10   0.020
 XSY  plan-2  O09   0.020
 XSY  plan-2  H101  0.020
 XSY  plan-3  C15   0.020
 XSY  plan-3  C01   0.020
 XSY  plan-3  C06   0.020
 XSY  plan-3  C08   0.020
 XSY  plan-3  N03   0.020
 XSY  plan-3  O16   0.020
 XSY  plan-4  C11   0.020
 XSY  plan-4  C12   0.020
 XSY  plan-4  N35   0.020
 XSY  plan-4  O36   0.020
 XSY  plan-4  S37   0.020
 XSY  plan-4  H351  0.020
 XSY  plan-5  C24   0.020
 XSY  plan-5  C28   0.020
 XSY  plan-5  C25   0.020
 XSY  plan-5  C27   0.020
 XSY  plan-5  C29   0.020
 XSY  plan-5  C31   0.020
 XSY  plan-5  C32   0.020
 XSY  plan-5  C33   0.020
 XSY  plan-5  C34   0.020
 XSY  plan-5  N26   0.020
 XSY  plan-5  N30   0.020
 XSY  plan-5  O07   0.020
 XSY  plan-5  O57   0.020
 XSY  plan-5  H291  0.020
 XSY  plan-5  H311  0.020
 XSY  plan-5  H331  0.020
 XSY  plan-6  C13   0.020
 XSY  plan-6  C44   0.020
 XSY  plan-6  C45   0.020
 XSY  plan-6  C46   0.020
 XSY  plan-6  H441  0.020
 XSY  plan-6  H451  0.020

