# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 13:12:49 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: 1-(trifluoromethyl)cyclobutyl [(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)OC7(CCC7)C(F)(F)F)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
 XSV  XSV  "1-(trifluoromethyl)cyclobutyl [(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  104  60  .  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_XSV
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
 XSV  C13   C  CH1   0  -0.280  -12.8525  -23.7621  14.1300
 XSV  C15   C  CH1   0  -0.155  -17.2297  -20.8145  16.2192
 XSV  C22   C  CH2   0  -0.464  -16.5610  -22.7963  17.6774
 XSV  C24   C  CR6   0   0.522  -13.6151  -15.9850  16.7913
 XSV  C28   C  CR66  0   0.234  -12.2113  -13.6986  16.6046
 XSV  C01   C  CH1   0  -0.171  -13.5552  -19.8053  15.9698
 XSV  C02   C  CH2   0  -0.524  -12.8807  -18.9713  17.0659
 XSV  C04   C  C     0   0.559  -12.9526  -21.2012  15.8907
 XSV  C05   C  CH1   0  -0.032  -14.0209  -18.1558  17.6549
 XSV  C06   C  CH2   0  -0.289  -15.1783  -19.1345  17.6303
 XSV  C08   C  C     0   0.568  -15.8232  -20.5733  15.6641
 XSV  C11   C  CT    0   0.047  -11.7443  -22.8006  14.5749
 XSV  C12   C  C     0   0.621  -10.6206  -23.3155  15.4117
 XSV  C14   C  CH2   0  -0.475  -11.8236  -23.3037  13.1599
 XSV  C18   C  CH2   0  -0.483  -17.4053  -22.3081  16.5040
 XSV  C19   C  C     0   0.756  -18.3568  -19.1040  14.9327
 XSV  C23   C  CH2   0  -0.431  -16.5696  -24.3222  17.8473
 XSV  C25   C  CR6   0  -0.151  -14.0086  -14.9139  15.9217
 XSV  C27   C  CR66  0   0.247  -11.8358  -14.7506  17.4693
 XSV  C29   C  CR16  0  -0.288  -10.6811  -14.5954  18.2524
 XSV  C31   C  CR16  0  -0.415  -11.4442  -12.5286  16.5258
 XSV  C32   C  CT    0   1.060  -15.2472  -15.0225  15.0654
 XSV  C33   C  CR16  0  -0.361   -9.9343  -13.4483  18.1713
 XSV  C34   C  CR6   0   0.401  -10.3092  -12.3998  17.2983
 XSV  C40   C  CT    0  -0.289   -8.5406  -21.2245  18.0418
 XSV  C41   C  CH2   0  -0.459   -7.1243  -20.8429  18.3617
 XSV  C42   C  CH2   0  -0.464   -7.8458  -20.1469  17.2588
 XSV  C43   C  CH3   0  -0.655   -9.6549  -20.8988  19.0031
 XSV  C44   C  C1    0  -0.198  -12.9821  -25.1672  14.5654
 XSV  C45   C  C1    0  -0.203  -14.0342  -25.6654  15.2182
 XSV  C46   C  CH2   0  -0.497  -15.2364  -24.9290  15.7220
 XSV  C47   C  CH2   0  -0.425  -15.3584  -25.0327  17.2445
 XSV  C48   C  C     0   0.047  -19.8226  -17.6312  13.7285
 XSV  C49   C  C     0  -0.480  -21.3496  -17.5255  13.5561
 XSV  C50   C  C     0  -0.479  -19.8932  -16.4904  14.7634
 XSV  C51   C  CT    0   1.012  -19.0719  -17.2779  12.4515
 XSV  C59   C  CH3   0  -0.441   -8.4333  -11.0798  17.9306
 XSV  C60   C  C     0  -0.454  -21.3139  -16.1602  14.2679
 XSV  F52   F  F     0  -0.294  -15.4331  -13.9274  14.3377
 XSV  F53   F  F     0  -0.307  -16.3410  -15.1962  15.8142
 XSV  F54   F  F     0  -0.307  -15.1637  -16.0553  14.2226
 XSV  F55   F  F     0  -0.309  -19.2643  -18.2062  11.5070
 XSV  F56   F  F     0  -0.299  -17.7531  -17.1770  12.6331
 XSV  F57   F  F     0  -0.302  -19.4860  -16.1086  11.9487
 XSV  N03   N  NT    0  -0.472  -14.9380  -19.8954  16.4123
 XSV  N10   N  NH1   0  -0.689  -12.1644  -21.4619  14.8230
 XSV  N17   N  NH1   0  -0.670  -18.2177  -20.3996  15.2514
 XSV  N26   N  N     0  -0.453  -12.5663  -15.8883  17.5381
 XSV  N30   N  N     0  -0.389  -13.3256  -13.8223  15.8409
 XSV  N35   N  NC1   0  -0.840   -9.9967  -22.3697  16.1803
 XSV  O07   O  O2    0  -0.476  -14.3830  -17.0676  16.7963
 XSV  O09   O  O     0  -0.446  -13.1338  -22.0176  16.7735
 XSV  O16   O  O     0  -0.484  -15.5016  -21.0472  14.5827
 XSV  O20   O  O2    0  -0.509  -19.4141  -18.9268  14.1196
 XSV  O21   O  O     0  -0.491  -17.6294  -18.2220  15.3316
 XSV  O36   O  O     0  -0.439  -10.2611  -24.4722  15.4100
 XSV  O38   O  OS    0  -0.636   -9.2199  -23.7700  18.1624
 XSV  O39   O  OS    0  -0.639   -7.5512  -23.0888  16.4335
 XSV  O58   O  O2    0  -0.464   -9.6131  -11.2605  17.1701
 XSV  S37   S  S     0   1.417   -8.7318  -22.7786  17.2212
 XSV  H131  H  HCH1  0   0.292  -13.7903  -23.2237  14.0591
 XSV  H151  H  HCH1  0   0.275  -17.3882  -20.2701  17.1535
 XSV  H221  H  HCH2  0   0.246  -15.5268  -22.4563  17.5772
 XSV  H222  H  HCH2  0   0.234  -16.9406  -22.3199  18.5849
 XSV  H011  H  HCH1  0   0.291  -13.4964  -19.2964  15.0032
 XSV  H022  H  HCH2  0   0.289  -12.4898  -19.6132  17.8578
 XSV  H021  H  HCH2  0   0.292  -12.0533  -18.3769  16.6854
 XSV  H051  H  HCH1  0   0.291  -13.8104  -17.7869  18.6592
 XSV  H062  H  HCH2  0   0.282  -16.1420  -18.6297  17.6159
 XSV  H061  H  HCH2  0   0.268  -15.1318  -19.7690  18.5190
 XSV  H142  H  HCH2  0   0.282  -11.0586  -24.0072  12.8559
 XSV  H141  H  HCH2  0   0.286  -12.1055  -22.5858  12.3997
 XSV  H182  H  HCH2  0   0.255  -18.4601  -22.4879  16.7313
 XSV  H181  H  HCH2  0   0.248  -17.1834  -22.8711  15.5950
 XSV  H232  H  HCH2  0   0.218  -17.4906  -24.7406  17.4273
 XSV  H231  H  HCH2  0   0.232  -16.5955  -24.5619  18.9127
 XSV  H291  H  HCR6  0   0.277  -10.3864  -15.3947  18.9194
 XSV  H311  H  HCR6  0   0.277  -11.7502  -11.7373  15.8532
 XSV  H331  H  HCR6  0   0.295   -9.0499  -13.3634  18.7877
 XSV  H411  H  HCH2  0   0.285   -6.3202  -21.5166  18.0980
 XSV  H412  H  HCH2  0   0.286   -6.9885  -20.3294  19.3046
 XSV  H421  H  HCH2  0   0.286   -7.5345  -20.3511  16.2421
 XSV  H422  H  HCH2  0   0.286   -8.2130  -19.1418  17.4214
 XSV  H432  H  HCH3  0   0.258   -9.4755  -19.9133  19.4309
 XSV  H433  H  HCH3  0   0.257  -10.6273  -20.8710  18.5115
 XSV  H431  H  HCH3  0   0.259   -9.6999  -21.6165  19.8201
 XSV  H441  H  H     0   0.238  -12.1820  -25.8430  14.2916
 XSV  H451  H  H     0   0.233  -14.0200  -26.7298  15.4379
 XSV  H461  H  HCH2  0   0.235  -15.2074  -23.8819  15.4198
 XSV  H462  H  HCH2  0   0.229  -16.1377  -25.3573  15.2692
 XSV  H471  H  HCH2  0   0.222  -15.3952  -26.0903  17.5227
 XSV  H472  H  HCH2  0   0.218  -14.4490  -24.6313  17.7015
 XSV  H491  H  H     0   0.267  -21.7556  -17.5747  12.5462
 XSV  H492  H  H     0   0.270  -21.8392  -18.2869  14.1627
 XSV  H501  H  H     0   0.269  -19.9133  -16.8885  15.7761
 XSV  H502  H  H     0   0.263  -19.1294  -15.7161  14.7147
 XSV  H592  H  HCH3  0   0.263   -8.0430  -10.1020  17.6603
 XSV  H593  H  HCH3  0   0.233   -8.6324  -11.0931  19.0049
 XSV  H591  H  HCH3  0   0.233   -7.6780  -11.8348  17.6992
 XSV  H602  H  H     0   0.246  -21.3495  -15.3165  13.5820
 XSV  H601  H  H     0   0.249  -22.0636  -16.0053  15.0410
 XSV  H101  H  HNH1  0   0.414  -12.0824  -20.7824  14.0807
 XSV  H171  H  HNH1  0   0.410  -18.8725  -21.0795  14.8970
 XSV  H351  H  HNC1  0   0.453  -10.1968  -21.3849  16.0458

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
 XSV  F55  C51   single    1.338  0.020  1.338
 XSV  F57  C51   single    1.338  0.020  1.338
 XSV  C51  F56   single    1.335  0.020  1.335
 XSV  C51  C48   single    1.523  0.020  1.523
 XSV  C14  C13   single    1.487  0.020  1.487
 XSV  C14  C11   single    1.504  0.020  1.504
 XSV  F52  C32   single    1.328  0.020  1.328
 XSV  C49  C48   single    1.540  0.020  1.540
 XSV  C49  C60   single    1.540  0.020  1.540
 XSV  C48  O20   single    1.414  0.020  1.414
 XSV  C48  C50   single    1.542  0.020  1.542
 XSV  F54  C32   single    1.336  0.020  1.336
 XSV  C13  C11   single    1.533  0.020  1.533
 XSV  C13  C44   single    1.477  0.020  1.477
 XSV  C32  F53   single    1.337  0.020  1.337
 XSV  C32  C25   single    1.510  0.020  1.510
 XSV  O20  C19   single    1.346  0.020  1.346
 XSV  C60  C50   single    1.540  0.020  1.540
 XSV  C11  N10   single    1.425  0.020  1.425
 XSV  C11  C12   single    1.493  0.020  1.493
 XSV  C44  C45   double    1.335  0.020  1.335
 XSV  N10  C04   single    1.352  0.020  1.352
 XSV  O36  C12   double    1.211  0.020  1.211
 XSV  O16  C08   double    1.224  0.020  1.224
 XSV  C12  N35   single    1.369  0.020  1.369
 XSV  C19  N17   single    1.341  0.020  1.341
 XSV  C19  O21   double    1.211  0.020  1.211
 XSV  N30  C25   aromatic  1.290  0.020  1.290
 XSV  N30  C28   aromatic  1.357  0.020  1.357
 XSV  C25  C24   aromatic  1.435  0.020  1.435
 XSV  C45  C46   single    1.497  0.020  1.497
 XSV  N17  C15   single    1.444  0.020  1.444
 XSV  O39  S37   double    1.453  0.020  1.453
 XSV  C04  C01   single    1.523  0.020  1.523
 XSV  C04  O09   double    1.216  0.020  1.216
 XSV  C08  N03   single    1.343  0.020  1.343
 XSV  C08  C15   single    1.531  0.020  1.531
 XSV  N35  S37   single    1.688  0.020  1.688
 XSV  C46  C47   single    1.531  0.020  1.531
 XSV  C01  N03   single    1.455  0.020  1.455
 XSV  C01  C02   single    1.534  0.020  1.534
 XSV  C31  C28   aromatic  1.401  0.020  1.401
 XSV  C31  C34   aromatic  1.379  0.020  1.379
 XSV  C28  C27   aromatic  1.413  0.020  1.413
 XSV  N03  C06   single    1.456  0.020  1.456
 XSV  C15  C18   single    1.531  0.020  1.531
 XSV  C24  O07   single    1.327  0.020  1.327
 XSV  C24  N26   aromatic  1.291  0.020  1.291
 XSV  O07  C05   single    1.433  0.020  1.433
 XSV  S37  O38   double    1.452  0.020  1.452
 XSV  S37  C40   single    1.768  0.020  1.768
 XSV  C18  C22   single    1.526  0.020  1.526
 XSV  C42  C40   single    1.502  0.020  1.502
 XSV  C42  C41   single    1.490  0.020  1.490
 XSV  C02  C05   single    1.520  0.020  1.520
 XSV  O58  C34   single    1.341  0.020  1.341
 XSV  O58  C59   single    1.415  0.020  1.415
 XSV  C34  C33   aromatic  1.415  0.020  1.415
 XSV  C47  C23   single    1.528  0.020  1.528
 XSV  C05  C06   single    1.516  0.020  1.516
 XSV  C27  N26   aromatic  1.354  0.020  1.354
 XSV  C27  C29   aromatic  1.404  0.020  1.404
 XSV  C40  C41   single    1.501  0.020  1.501
 XSV  C40  C43   single    1.507  0.020  1.507
 XSV  C22  C23   single    1.535  0.020  1.535
 XSV  C33  C29   aromatic  1.371  0.020  1.371
 XSV  C13  H131  single    0.970  0.020  1.090
 XSV  C15  H151  single    0.970  0.020  1.090
 XSV  C22  H221  single    0.970  0.020  1.090
 XSV  C22  H222  single    0.970  0.020  1.090
 XSV  C01  H011  single    0.970  0.020  1.090
 XSV  C02  H022  single    0.970  0.020  1.090
 XSV  C02  H021  single    0.970  0.020  1.090
 XSV  C05  H051  single    0.970  0.020  1.090
 XSV  C06  H062  single    0.970  0.020  1.090
 XSV  C06  H061  single    0.970  0.020  1.090
 XSV  C14  H142  single    0.970  0.020  1.090
 XSV  C14  H141  single    0.970  0.020  1.090
 XSV  C18  H182  single    0.970  0.020  1.090
 XSV  C18  H181  single    0.970  0.020  1.090
 XSV  C23  H232  single    0.970  0.020  1.090
 XSV  C23  H231  single    0.970  0.020  1.090
 XSV  C29  H291  single    0.930  0.020  1.080
 XSV  C31  H311  single    0.930  0.020  1.080
 XSV  C33  H331  single    0.930  0.020  1.080
 XSV  C41  H411  single    0.970  0.020  1.090
 XSV  C41  H412  single    0.970  0.020  1.090
 XSV  C42  H421  single    0.970  0.020  1.090
 XSV  C42  H422  single    0.970  0.020  1.090
 XSV  C43  H432  single    0.970  0.020  1.090
 XSV  C43  H433  single    0.970  0.020  1.090
 XSV  C43  H431  single    0.970  0.020  1.090
 XSV  C44  H441  single    0.930  0.020  1.080
 XSV  C45  H451  single    0.930  0.020  1.080
 XSV  C46  H461  single    0.970  0.020  1.090
 XSV  C46  H462  single    0.970  0.020  1.090
 XSV  C47  H471  single    0.970  0.020  1.090
 XSV  C47  H472  single    0.970  0.020  1.090
 XSV  C49  H491  single    0.970  0.020  1.090
 XSV  C49  H492  single    0.970  0.020  1.090
 XSV  C50  H501  single    0.970  0.020  1.090
 XSV  C50  H502  single    0.970  0.020  1.090
 XSV  C59  H592  single    0.970  0.020  1.090
 XSV  C59  H593  single    0.970  0.020  1.090
 XSV  C59  H591  single    0.970  0.020  1.090
 XSV  C60  H602  single    0.970  0.020  1.090
 XSV  C60  H601  single    0.970  0.020  1.090
 XSV  N10  H101  single    0.860  0.020  1.020
 XSV  N17  H171  single    0.860  0.020  1.020
 XSV  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
 XSV  H131  C13  C44   114.59  3.000
 XSV  H131  C13  C14   113.77  3.000
 XSV  C44   C13  C14   123.13  3.000
 XSV  H131  C13  C11   109.44  3.000
 XSV  C44   C13  C11   125.08  3.000
 XSV  C14   C13  C11    59.71  3.000
 XSV  H151  C15  N17   109.31  3.000
 XSV  H151  C15  C18   108.08  3.000
 XSV  N17   C15  C18   109.06  3.000
 XSV  H151  C15  C08   111.39  3.000
 XSV  C18   C15  C08   109.06  3.000
 XSV  N17   C15  C08   109.90  3.000
 XSV  H222  C22  H221  105.60  3.000
 XSV  H222  C22  C23   109.84  3.000
 XSV  H221  C22  C23   108.94  3.000
 XSV  H222  C22  C18   107.87  3.000
 XSV  H221  C22  C18   110.70  3.000
 XSV  C23   C22  C18   113.58  3.000
 XSV  O07   C24  N26   121.93  3.000
 XSV  N26   C24  C25   121.16  3.000
 XSV  O07   C24  C25   116.91  3.000
 XSV  N30   C28  C31   119.62  3.000
 XSV  C31   C28  C27   120.71  3.000
 XSV  N30   C28  C27   119.67  3.000
 XSV  H011  C01  N03   110.40  3.000
 XSV  H011  C01  C04   111.06  3.000
 XSV  N03   C01  C04   109.59  3.000
 XSV  H011  C01  C02   110.79  3.000
 XSV  N03   C01  C02   103.55  3.000
 XSV  C04   C01  C02   111.20  3.000
 XSV  H021  C02  H022  107.62  3.000
 XSV  H021  C02  C05   114.39  3.000
 XSV  H022  C02  C05   107.63  3.000
 XSV  H021  C02  C01   112.44  3.000
 XSV  H022  C02  C01   110.86  3.000
 XSV  C05   C02  C01   103.81  3.000
 XSV  O09   C04  N10   122.05  3.000
 XSV  O09   C04  C01   121.26  3.000
 XSV  N10   C04  C01   116.64  3.000
 XSV  H051  C05  O07   110.10  3.000
 XSV  H051  C05  C06   112.38  3.000
 XSV  O07   C05  C06   106.72  3.000
 XSV  H051  C05  C02   113.17  3.000
 XSV  C06   C05  C02   102.71  3.000
 XSV  O07   C05  C02   111.39  3.000
 XSV  H061  C06  H062  108.53  3.000
 XSV  H061  C06  N03   111.70  3.000
 XSV  H062  C06  N03   112.19  3.000
 XSV  H061  C06  C05   109.21  3.000
 XSV  H062  C06  C05   112.14  3.000
 XSV  N03   C06  C05   103.00  3.000
 XSV  O16   C08  N03   120.98  3.000
 XSV  N03   C08  C15   118.89  3.000
 XSV  O16   C08  C15   120.05  3.000
 XSV  N10   C11  C14   117.56  3.000
 XSV  N10   C11  C12   116.64  3.000
 XSV  C14   C11  C12   116.86  3.000
 XSV  C12   C11  C13   119.37  3.000
 XSV  N10   C11  C13   115.26  3.000
 XSV  C14   C11  C13    58.60  3.000
 XSV  O36   C12  N35   121.68  3.000
 XSV  N35   C12  C11   114.80  3.000
 XSV  O36   C12  C11   123.51  3.000
 XSV  H141  C14  H142  114.67  3.000
 XSV  H141  C14  C11   116.90  3.000
 XSV  H142  C14  C11   116.38  3.000
 XSV  H141  C14  C13   118.84  3.000
 XSV  H142  C14  C13   118.15  3.000
 XSV  C11   C14  C13    61.68  3.000
 XSV  H181  C18  H182  106.51  3.000
 XSV  H181  C18  C22   111.27  3.000
 XSV  H182  C18  C22   108.73  3.000
 XSV  H181  C18  C15   108.96  3.000
 XSV  H182  C18  C15   108.04  3.000
 XSV  C22   C18  C15   113.07  3.000
 XSV  O21   C19  O20   125.11  3.000
 XSV  O21   C19  N17   124.26  3.000
 XSV  O20   C19  N17   110.63  3.000
 XSV  H231  C23  H232  105.68  3.000
 XSV  H231  C23  C47   107.55  3.000
 XSV  H232  C23  C47   109.73  3.000
 XSV  H231  C23  C22   109.04  3.000
 XSV  H232  C23  C22   109.99  3.000
 XSV  C47   C23  C22   114.46  3.000
 XSV  N30   C25  C32   117.36  3.000
 XSV  N30   C25  C24   121.63  3.000
 XSV  C32   C25  C24   121.00  3.000
 XSV  N26   C27  C29   120.56  3.000
 XSV  C29   C27  C28   118.54  3.000
 XSV  N26   C27  C28   120.90  3.000
 XSV  H291  C29  C33   120.41  3.000
 XSV  H291  C29  C27   119.09  3.000
 XSV  C33   C29  C27   120.50  3.000
 XSV  H311  C31  C34   120.82  3.000
 XSV  H311  C31  C28   119.37  3.000
 XSV  C34   C31  C28   119.81  3.000
 XSV  F54   C32  F53   107.70  3.000
 XSV  F53   C32  F52   107.43  3.000
 XSV  F54   C32  F52   107.50  3.000
 XSV  F53   C32  C25   111.28  3.000
 XSV  F54   C32  C25   111.24  3.000
 XSV  F52   C32  C25   111.49  3.000
 XSV  H331  C33  C34   120.68  3.000
 XSV  H331  C33  C29   118.52  3.000
 XSV  C34   C33  C29   120.80  3.000
 XSV  O58   C34  C33   123.43  3.000
 XSV  C33   C34  C31   119.64  3.000
 XSV  O58   C34  C31   116.93  3.000
 XSV  S37   C40  C43   113.96  3.000
 XSV  C43   C40  C42   121.29  3.000
 XSV  S37   C40  C42   116.02  3.000
 XSV  C43   C40  C41   120.44  3.000
 XSV  C42   C40  C41    59.50  3.000
 XSV  S37   C40  C41   115.11  3.000
 XSV  H412  C41  H411  114.50  3.000
 XSV  H412  C41  C42   118.94  3.000
 XSV  H411  C41  C42   118.05  3.000
 XSV  H412  C41  C40   115.13  3.000
 XSV  H411  C41  C40   119.41  3.000
 XSV  C42   C41  C40    60.29  3.000
 XSV  H422  C42  H421  114.44  3.000
 XSV  H422  C42  C41   119.13  3.000
 XSV  H421  C42  C41   117.88  3.000
 XSV  H422  C42  C40   115.52  3.000
 XSV  H421  C42  C40   119.15  3.000
 XSV  C41   C42  C40    60.21  3.000
 XSV  H431  C43  H433  108.57  3.000
 XSV  H431  C43  H432  107.98  3.000
 XSV  H433  C43  H432  107.52  3.000
 XSV  H431  C43  C40   111.52  3.000
 XSV  H433  C43  C40   112.17  3.000
 XSV  H432  C43  C40   108.92  3.000
 XSV  H441  C44  C45   118.24  3.000
 XSV  H441  C44  C13   117.04  3.000
 XSV  C45   C44  C13   124.65  3.000
 XSV  H451  C45  C46   115.09  3.000
 XSV  H451  C45  C44   117.01  3.000
 XSV  C46   C45  C44   127.88  3.000
 XSV  H462  C46  H461  106.42  3.000
 XSV  H462  C46  C47   108.60  3.000
 XSV  H461  C46  C47   110.05  3.000
 XSV  H462  C46  C45   109.22  3.000
 XSV  H461  C46  C45   110.96  3.000
 XSV  C47   C46  C45   111.43  3.000
 XSV  H472  C47  H471  106.04  3.000
 XSV  H472  C47  C46   108.93  3.000
 XSV  H471  C47  C46   108.72  3.000
 XSV  H472  C47  C23   108.87  3.000
 XSV  H471  C47  C23   108.81  3.000
 XSV  C46   C47  C23   115.08  3.000
 XSV  O20   C48  C51   107.59  3.000
 XSV  O20   C48  C50   120.37  3.000
 XSV  C51   C48  C50   114.44  3.000
 XSV  C50   C48  C49    88.79  3.000
 XSV  O20   C48  C49   112.36  3.000
 XSV  C51   C48  C49   112.27  3.000
 XSV  H492  C49  H491  108.48  3.000
 XSV  H492  C49  C60   111.87  3.000
 XSV  H491  C49  C60   118.50  3.000
 XSV  H492  C49  C48   109.58  3.000
 XSV  H491  C49  C48   118.04  3.000
 XSV  C60   C49  C48    89.21  3.000
 XSV  H502  C50  H501  108.34  3.000
 XSV  H502  C50  C60   118.70  3.000
 XSV  H501  C50  C60   111.14  3.000
 XSV  H502  C50  C48   117.65  3.000
 XSV  H501  C50  C48   110.78  3.000
 XSV  C60   C50  C48    89.14  3.000
 XSV  F57   C51  F56   106.90  3.000
 XSV  F56   C51  F55   106.88  3.000
 XSV  F57   C51  F55   107.24  3.000
 XSV  F56   C51  C48   112.98  3.000
 XSV  F57   C51  C48   111.42  3.000
 XSV  F55   C51  C48   111.10  3.000
 XSV  H591  C59  H593  109.01  3.000
 XSV  H591  C59  H592  108.71  3.000
 XSV  H593  C59  H592  108.71  3.000
 XSV  H591  C59  O58   111.98  3.000
 XSV  H593  C59  O58   112.01  3.000
 XSV  H592  C59  O58   106.29  3.000
 XSV  H601  C60  H602  108.37  3.000
 XSV  H601  C60  C50   115.94  3.000
 XSV  H602  C60  C50   113.53  3.000
 XSV  H601  C60  C49   116.02  3.000
 XSV  H602  C60  C49   113.28  3.000
 XSV  C50   C60  C49    88.85  3.000
 XSV  C08   N03  C06   128.40  3.000
 XSV  C06   N03  C01   112.27  3.000
 XSV  C08   N03  C01   119.24  3.000
 XSV  H101  N10  C11   118.70  3.000
 XSV  H101  N10  C04   119.87  3.000
 XSV  C11   N10  C04   119.37  3.000
 XSV  H171  N17  C19   120.03  3.000
 XSV  H171  N17  C15   119.10  3.000
 XSV  C19   N17  C15   120.51  3.000
 XSV  C27   N26  C24   118.16  3.000
 XSV  C25   N30  C28   118.47  3.000
 XSV  H351  N35  S37   117.70  3.000
 XSV  H351  N35  C12   120.44  3.000
 XSV  S37   N35  C12   121.35  3.000
 XSV  C05   O07  C24   118.40  3.000
 XSV  C48   O20  C19   121.00  3.000
 XSV  C59   O58  C34   119.32  3.000
 XSV  O39   S37  O38   118.62  3.000
 XSV  O38   S37  N35   108.25  3.000
 XSV  O39   S37  N35   109.04  3.000
 XSV  O38   S37  C40   109.62  3.000
 XSV  N35   S37  C40    98.88  3.000
 XSV  O39   S37  C40   110.58  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
 XSV  CONST_01  C28   N30  C25  C24      0.00   0.0  0
 XSV  CONST_02  C28   C27  N26  C24      0.00   0.0  0
 XSV  CONST_03  C29   C27  N26  C24    180.00   0.0  0
 XSV  CONST_04  C33   C34  C31  C28      0.00   0.0  0
 XSV  CONST_05  C33   C29  C27  C28      0.00   0.0  0
 XSV  CONST_06  C31   C28  N30  C25    180.00   0.0  0
 XSV  CONST_07  C27   C28  N30  C25      0.00   0.0  0
 XSV  CONST_08  C27   N26  C24  C25      0.00   0.0  0
 XSV  CONST_09  C34   C31  C28  C27      0.00   0.0  0
 XSV  CONST_10  C34   C33  C29  C27      0.00   0.0  0
 XSV  CONST_11  N30   C28  C27  C29    180.00   0.0  0
 XSV  CONST_12  C31   C28  C27  C29      0.00   0.0  0
 XSV  CONST_13  C31   C34  C33  C29      0.00   0.0  0
 XSV  CONST_14  N26   C27  C28  C31    180.00   0.0  0
 XSV  CONST_15  N26   C27  C29  C33    180.00   0.0  0
 XSV  CONST_16  N30   C28  C31  C34    180.00   0.0  0
 XSV  CONST_17  N30   C25  C24  N26      0.00   0.0  0
 XSV  CONST_18  N30   C28  C27  N26      0.00   0.0  0
 XSV  CONST_19  C01   N03  C08  C15    180.00   0.0  0
 XSV  CONST_20  C06   N03  C08  C15      0.00   0.0  0
 XSV  CONST_21  C11   N10  C04  C01    180.00   0.0  0
 XSV  CONST_22  C32   C25  N30  C28    180.00   0.0  0
 XSV  CONST_23  O58   C34  C31  C28    180.00   0.0  0
 XSV  CONST_24  O07   C24  N26  C27    180.00   0.0  0
 XSV  CONST_25  O58   C34  C33  C29    180.00   0.0  0
 XSV  CONST_26  N26   C24  C25  C32    180.00   0.0  0
 XSV  CONST_27  O07   C24  C25  N30    180.00   0.0  0
 XSV  CONST_28  O16   C08  N03  C01      0.00   0.0  0
 XSV  CONST_29  O16   C08  N03  C06    180.00   0.0  0
 XSV  CONST_30  O09   C04  N10  C11      0.00   0.0  0
 XSV  CONST_31  H291  C29  C27  C28    180.00   0.0  0
 XSV  CONST_32  H311  C31  C28  C27    180.00   0.0  0
 XSV  CONST_33  H331  C33  C29  C27    180.00   0.0  0
 XSV  CONST_34  H331  C33  C34  C31    180.00   0.0  0
 XSV  CONST_35  H311  C31  C34  C33    180.00   0.0  0
 XSV  CONST_36  H291  C29  C33  C34    180.00   0.0  0
 XSV  CONST_37  H291  C29  C27  N26      0.00   0.0  0
 XSV  CONST_38  H311  C31  C28  N30      0.00   0.0  0
 XSV  CONST_39  H101  N10  C04  C01      0.00   0.0  0
 XSV  CONST_40  H101  N10  C04  O09    180.00   0.0  0
 XSV  CONST_41  S37   N35  C12  C11    180.00   0.0  0
 XSV  CONST_42  H351  N35  C12  C11      0.00   0.0  0
 XSV  CONST_43  S37   N35  C12  O36      0.00   0.0  0
 XSV  CONST_44  H351  N35  C12  O36    180.00   0.0  0
 XSV  Var_01    C46   C45  C44  C13     -4.35   0.0  0
 XSV  Var_02    N10   C11  C14  C13   -104.20  30.0  3
 XSV  Var_03    C04   N10  C11  C13     69.15  30.0  1
 XSV  Var_04    C23   C22  C18  C15   -171.66  30.0  1
 XSV  Var_05    C46   C47  C23  C22    -64.62  30.0  1
 XSV  Var_06    C05   C06  N03  C01     20.23  30.0  3
 XSV  Var_07    C14   C11  N10  C04    135.35  30.0  1
 XSV  Var_08    C08   N03  C06  C05   -156.19  30.0  3
 XSV  Var_09    C44   C13  C14  C11   -114.43  30.0  3
 XSV  Var_10    C45   C44  C13  C11    119.86  30.0  1
 XSV  Var_11    C45   C44  C13  C14   -166.25  30.0  1
 XSV  Var_12    C47   C23  C22  C18     98.16  30.0  1
 XSV  Var_13    C45   C46  C47  C23   -179.32  30.0  1
 XSV  Var_14    N10   C11  C13  C44   -140.55  30.0  1
 XSV  Var_15    C47   C46  C45  C44   -118.47  30.0  1
 XSV  Var_16    C50   C60  C49  C48    -15.08  30.0  1
 XSV  Var_17    C12   C11  C14  C13    109.57  30.0  3
 XSV  Var_18    C12   C11  N10  C04    -78.35  30.0  1
 XSV  Var_19    C25   C24  O07  C05   -179.89  30.0  2
 XSV  Var_20    N26   C24  O07  C05     -0.37  30.0  2
 XSV  Var_21    C44   C13  C11  C12      6.01  30.0  1
 XSV  Var_22    S37   C40  C42  C41   -105.10  30.0  1
 XSV  Var_23    C43   C40  C42  C41    109.27  30.0  1
 XSV  Var_24    H451  C45  C44  C13    177.19   0.0  0
 XSV  Var_25    H441  C44  C45  C46    178.58   0.0  0
 XSV  Var_26    H142  C14  C11  C13   -109.33  30.0  3
 XSV  Var_27    H141  C14  C11  C13    109.94  30.0  3
 XSV  Var_28    H101  N10  C11  C13    -94.52  30.0  1
 XSV  Var_29    H221  C22  C18  C15    -48.74  30.0  1
 XSV  Var_30    H222  C22  C18  C15     66.35  30.0  1
 XSV  Var_31    H471  C47  C23  C22    173.11  30.0  1
 XSV  Var_32    H472  C47  C23  C22     57.96  30.0  1
 XSV  Var_33    H062  C06  N03  C01    141.02  30.0  3
 XSV  Var_34    H061  C06  N03  C01    -96.86  30.0  3
 XSV  Var_35    H062  C06  N03  C08    -35.40  30.0  3
 XSV  Var_36    H061  C06  N03  C08     86.72  30.0  3
 XSV  Var_37    H131  C13  C14  C11     99.44  30.0  3
 XSV  Var_38    H441  C44  C13  C11    -63.03  30.0  1
 XSV  Var_39    H441  C44  C13  C14     10.85  30.0  1
 XSV  Var_40    H101  N10  C11  C14    -28.32  30.0  1
 XSV  Var_41    H232  C23  C22  C18    -25.91  30.0  1
 XSV  Var_42    H231  C23  C22  C18   -141.36  30.0  1
 XSV  Var_43    H461  C46  C47  C23     57.15  30.0  1
 XSV  Var_44    H462  C46  C47  C23    -58.98  30.0  1
 XSV  Var_45    H182  C18  C22  C23     68.35  30.0  1
 XSV  Var_46    H181  C18  C22  C23    -48.65  30.0  1
 XSV  Var_47    H411  C41  C42  C40    109.67  30.0  1
 XSV  Var_48    H412  C41  C42  C40   -104.07  30.0  1
 XSV  Var_49    H421  C42  C41  C40   -109.40  30.0  1
 XSV  Var_50    H422  C42  C41  C40    104.44  30.0  1
 XSV  Var_51    H142  C14  C13  C44     -7.92  30.0  3
 XSV  Var_52    H141  C14  C13  C44    138.71  30.0  3
 XSV  Var_53    H461  C46  C45  C44      4.55  30.0  1
 XSV  Var_54    H462  C46  C45  C44    121.55  30.0  1
 XSV  Var_55    H131  C13  C44  C45    -20.37  30.0  1
 XSV  Var_56    H471  C47  C46  C45    -57.01  30.0  1
 XSV  Var_57    H472  C47  C46  C45     58.13  30.0  1
 XSV  Var_58    H232  C23  C47  C46     59.58  30.0  1
 XSV  Var_59    H231  C23  C47  C46    174.07  30.0  1
 XSV  Var_60    H451  C45  C46  C47     60.02  30.0  1
 XSV  Var_61    H221  C22  C23  C47    -25.73  30.0  1
 XSV  Var_62    H222  C22  C23  C47   -140.95  30.0  1
 XSV  Var_63    H602  C60  C49  C48    100.14  30.0  1
 XSV  Var_64    H601  C60  C49  C48   -133.58  30.0  1
 XSV  Var_65    H602  C60  C50  C48    -99.93  30.0  1
 XSV  Var_66    H601  C60  C50  C48    133.63  30.0  1
 XSV  Var_67    H501  C50  C60  C49    -96.94  30.0  1
 XSV  Var_68    H502  C50  C60  C49    136.45  30.0  1
 XSV  Var_69    H491  C49  C60  C50   -136.91  30.0  1
 XSV  Var_70    H492  C49  C60  C50     95.75  30.0  1
 XSV  Var_71    H142  C14  C11  N10    146.47  30.0  3
 XSV  Var_72    H141  C14  C11  N10      5.74  30.0  3
 XSV  Var_73    H131  C13  C11  N10      1.36  30.0  1
 XSV  Var_74    O36   C12  C11  C13     25.55  30.0  3
 XSV  Var_75    N35   C12  C11  C13   -155.48  30.0  3
 XSV  Var_76    F52   C32  C25  C24    179.95  30.0  3
 XSV  Var_77    F54   C32  C25  C24    -60.07  30.0  3
 XSV  Var_78    F53   C32  C25  C24     60.03  30.0  3
 XSV  Var_79    O36   C12  C11  C14    -41.80  30.0  3
 XSV  Var_80    N35   C12  C11  C14    137.16  30.0  3
 XSV  Var_81    C59   O58  C34  C31   -179.46  30.0  1
 XSV  Var_82    C59   O58  C34  C33      0.48  30.0  1
 XSV  Var_83    O39   S37  C40  C41    -28.35  30.0  2
 XSV  Var_84    N35   S37  C40  C41   -142.64  30.0  2
 XSV  Var_85    O38   S37  C40  C41    104.26  30.0  2
 XSV  Var_86    O39   S37  C40  C42     38.38  30.0  2
 XSV  Var_87    N35   S37  C40  C42    -75.91  30.0  2
 XSV  Var_88    O38   S37  C40  C42    171.00  30.0  2
 XSV  Var_89    N30   C25  C32  F52      0.11  30.0  2
 XSV  Var_90    N30   C25  C32  F53   -119.81  30.0  2
 XSV  Var_91    N30   C25  C32  F54    120.09  30.0  2
 XSV  Var_92    O36   C12  C11  N10    171.66  30.0  3
 XSV  Var_93    N35   C12  C11  N10     -9.37  30.0  3
 XSV  Var_94    H142  C14  C11  C12      0.24  30.0  3
 XSV  Var_95    H141  C14  C11  C12   -140.48  30.0  3
 XSV  Var_96    H131  C13  C11  C12    147.92  30.0  1
 XSV  Var_97    H101  N10  C11  C12    117.98  30.0  1
 XSV  Var_98    H432  C43  C40  C41     39.06  30.0  3
 XSV  Var_99    H433  C43  C40  C41    157.96  30.0  3
 XSV  Var_100   H431  C43  C40  C41    -80.01  30.0  3
 XSV  Var_101   H432  C43  C40  C42    -31.56  30.0  3
 XSV  Var_102   H433  C43  C40  C42     87.34  30.0  3
 XSV  Var_103   H431  C43  C40  C42   -150.63  30.0  3
 XSV  Var_104   H421  C42  C40  C43   -143.41  30.0  1
 XSV  Var_105   H422  C42  C40  C43     -1.11  30.0  1
 XSV  Var_106   H411  C41  C40  C43    141.88  30.0  1
 XSV  Var_107   H412  C41  C40  C43     -0.31  30.0  1
 XSV  Var_108   H421  C42  C40  S37      2.22  30.0  1
 XSV  Var_109   H422  C42  C40  S37    144.52  30.0  1
 XSV  Var_110   H411  C41  C40  S37     -0.83  30.0  1
 XSV  Var_111   H412  C41  C40  S37   -143.02  30.0  1
 XSV  Var_112   H451  C45  C44  H441     0.12   0.0  0
 XSV  Var_113   O20   C19  N17  C15   -173.88  30.0  2
 XSV  Var_114   O21   C19  N17  C15      5.81  30.0  2
 XSV  Var_115   C40   S37  N35  C12   -172.65  30.0  3
 XSV  Var_116   O39   S37  C40  C43   -173.49  30.0  2
 XSV  Var_117   N35   S37  C40  C43     72.22  30.0  2
 XSV  Var_118   O38   S37  C40  C43    -40.87  30.0  2
 XSV  Var_119   N17   C19  O20  C48    175.20  30.0  3
 XSV  Var_120   O21   C19  O20  C48     -4.49  30.0  3
 XSV  Var_121   H592  C59  O58  C34    179.64  30.0  3
 XSV  Var_122   H593  C59  O58  C34    -61.77  30.0  3
 XSV  Var_123   H591  C59  O58  C34     61.06  30.0  3
 XSV  Var_124   H351  N35  S37  C40     15.57  30.0  2
 XSV  Var_125   H432  C43  C40  S37   -177.83  30.0  3
 XSV  Var_126   H433  C43  C40  S37    -58.93  30.0  3
 XSV  Var_127   H431  C43  C40  S37     63.09  30.0  3
 XSV  Var_128   O39   S37  N35  C12     71.86  30.0  3
 XSV  Var_129   O38   S37  N35  C12    -58.49  30.0  3
 XSV  Var_130   H171  N17  C19  O20     -0.92  30.0  2
 XSV  Var_131   H171  N17  C19  O21    178.77  30.0  2
 XSV  Var_132   H351  N35  S37  O38    129.73  30.0  2
 XSV  Var_133   H351  N35  S37  O39    -99.92  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
 XSV  chir_02  C15  N17  C08  C18  positiv
 XSV  chir_03  C01  N03  C04  C02  positiv
 XSV  chir_04  C05  O07  C02  C06  positiv
 XSV  chir_07  C48  C49  O20  C50  positiv
 XSV  chir_08  C13  C14  C11  C44  both
 XSV  chir_09  C11  C12  C13  C14  both
 XSV  chir_10  C40  C43  C41  C42  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
 XSV  plan-1  C19   0.020
 XSV  plan-1  N17   0.020
 XSV  plan-1  O20   0.020
 XSV  plan-1  O21   0.020
 XSV  plan-2  C01   0.020
 XSV  plan-2  C04   0.020
 XSV  plan-2  C11   0.020
 XSV  plan-2  N10   0.020
 XSV  plan-2  O09   0.020
 XSV  plan-2  H101  0.020
 XSV  plan-3  C15   0.020
 XSV  plan-3  C01   0.020
 XSV  plan-3  C06   0.020
 XSV  plan-3  C08   0.020
 XSV  plan-3  N03   0.020
 XSV  plan-3  O16   0.020
 XSV  plan-4  C11   0.020
 XSV  plan-4  C12   0.020
 XSV  plan-4  N35   0.020
 XSV  plan-4  O36   0.020
 XSV  plan-4  S37   0.020
 XSV  plan-4  H351  0.020
 XSV  plan-5  C24   0.020
 XSV  plan-5  C28   0.020
 XSV  plan-5  C25   0.020
 XSV  plan-5  C27   0.020
 XSV  plan-5  C29   0.020
 XSV  plan-5  C31   0.020
 XSV  plan-5  C32   0.020
 XSV  plan-5  C33   0.020
 XSV  plan-5  C34   0.020
 XSV  plan-5  N26   0.020
 XSV  plan-5  N30   0.020
 XSV  plan-5  O07   0.020
 XSV  plan-5  O58   0.020
 XSV  plan-5  H291  0.020
 XSV  plan-5  H311  0.020
 XSV  plan-5  H331  0.020
 XSV  plan-6  C13   0.020
 XSV  plan-6  C44   0.020
 XSV  plan-6  C45   0.020
 XSV  plan-6  C46   0.020
 XSV  plan-6  H441  0.020
 XSV  plan-6  H451  0.020

