# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 03:48:59 2022
#   Inital geometry file: a 239 line input string
#   Ligand name: 1,1,1-trifluoro-2-methylpropan-2-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)OC(C)(C)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
 XSS  XSS  "1,1,1-trifluoro-2-methylpropan-2-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  103  59  .  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_XSS
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
 XSS  C13   C  CH1   0  -0.289  -13.4198  -23.7118  14.1842
 XSS  C15   C  CH1   0  -0.152  -17.1718  -20.4473  16.5890
 XSS  C22   C  CH2   0  -0.464  -16.4568  -22.3424  18.1588
 XSS  C24   C  CR6   0   0.527  -13.2055  -15.8145  16.8127
 XSS  C28   C  CR66  0   0.233  -11.9313  -13.4464  16.7816
 XSS  C01   C  CH1   0  -0.176  -13.4616  -19.7107  16.0168
 XSS  C02   C  CH2   0  -0.500  -12.6508  -18.9379  17.0638
 XSS  C04   C  C     0   0.558  -12.9927  -21.1536  15.8788
 XSS  C05   C  CH1   0  -0.060  -13.6753  -17.9886  17.6658
 XSS  C06   C  CH2   0  -0.280  -14.9301  -18.8346  17.7328
 XSS  C08   C  C     0   0.566  -15.7943  -20.3484  15.9248
 XSS  C11   C  CT    0   0.045  -12.1643  -22.8527  14.3872
 XSS  C12   C  C     0   0.622  -10.9481  -23.4880  14.9745
 XSS  C14   C  CH2   0  -0.472  -12.5739  -23.3337  13.0225
 XSS  C18   C  CH2   0  -0.483  -17.4031  -21.8894  17.0507
 XSS  C19   C  C     0   0.777  -18.1927  -18.9019  15.0275
 XSS  C23   C  CH2   0  -0.431  -16.5129  -23.8516  18.4355
 XSS  C25   C  CR6   0  -0.157  -13.3210  -14.8971  15.7161
 XSS  C27   C  CR66  0   0.249  -11.7847  -14.3742  17.8375
 XSS  C29   C  CR16  0  -0.289  -10.9536  -14.0351  18.9169
 XSS  C31   C  CR16  0  -0.415  -11.2722  -12.2099  16.8177
 XSS  C32   C  CT    0   1.061  -14.1497  -15.2405  14.5015
 XSS  C33   C  CR16  0  -0.360  -10.3126  -12.8236  18.9473
 XSS  C34   C  CR6   0   0.401  -10.4709  -11.8918  17.8938
 XSS  C40   C  CT    0  -0.284   -8.4718  -21.7803  17.5320
 XSS  C41   C  CH2   0  -0.464   -7.8869  -20.5573  16.8848
 XSS  C42   C  CH2   0  -0.461   -7.0291  -21.4235  17.7432
 XSS  C43   C  CH3   0  -0.653   -9.4635  -21.6718  18.6622
 XSS  C44   C  C1    0  -0.204  -13.5720  -25.0963  14.6728
 XSS  C45   C  C1    0  -0.200  -14.5286  -25.4987  15.5127
 XSS  C46   C  CH2   0  -0.500  -15.5814  -24.6599  16.1676
 XSS  C47   C  CH2   0  -0.424  -15.4591  -24.6748  17.6932
 XSS  C48   C  CT    0   0.029  -19.3892  -17.6832  13.2973
 XSS  C49   C  CH3   0  -0.694  -19.8423  -16.4930  14.1349
 XSS  C50   C  CH3   0  -0.697  -18.1944  -17.3373  12.4158
 XSS  C51   C  CT    0   1.012  -20.5536  -18.1823  12.4249
 XSS  C59   C  CH3   0  -0.441   -9.0156  -10.3247  18.9372
 XSS  F52   F  F     0  -0.307  -15.4457  -15.3649  14.8067
 XSS  F53   F  F     0  -0.293  -14.0461  -14.3045  13.5649
 XSS  F54   F  F     0  -0.306  -13.7548  -16.3978  13.9601
 XSS  F55   F  F     0  -0.306  -20.2159  -19.2577  11.7063
 XSS  F56   F  F     0  -0.306  -21.6158  -18.5216  13.1621
 XSS  F57   F  F     0  -0.305  -20.9586  -17.2472  11.5598
 XSS  N03   N  NT    0  -0.474  -14.8131  -19.6907  16.5604
 XSS  N10   N  NH1   0  -0.688  -12.4014  -21.4843  14.7076
 XSS  N17   N  NH1   0  -0.667  -18.1933  -20.1032  15.6294
 XSS  N26   N  N     0  -0.453  -12.4388  -15.5591  17.8187
 XSS  N30   N  N     0  -0.389  -12.7086  -13.7609  15.7154
 XSS  N35   N  NC1   0  -0.841  -10.1812  -22.6521  15.7428
 XSS  O07   O  O2    0  -0.480  -13.9349  -16.9217  16.7436
 XSS  O09   O  O     0  -0.444  -13.1116  -21.9451  16.7938
 XSS  O16   O  O     0  -0.486  -15.5906  -20.9155  14.8598
 XSS  O20   O  O2    0  -0.517  -19.1539  -18.8471  14.0974
 XSS  O21   O  O     0  -0.499  -17.4247  -18.0056  15.3057
 XSS  O36   O  O     0  -0.438  -10.6490  -24.6469  14.7888
 XSS  O38   O  OS    0  -0.639   -7.7085  -23.2622  15.4652
 XSS  O39   O  OS    0  -0.635   -9.0498  -24.3432  17.2723
 XSS  O58   O  O2    0  -0.465   -9.8776  -10.6888  17.8750
 XSS  S37   S  S     0   1.414   -8.7510  -23.1695  16.4731
 XSS  H131  H  HCH1  0   0.301  -14.3031  -23.0949  14.2934
 XSS  H151  H  HCH1  0   0.277  -17.2470  -19.7872  17.4560
 XSS  H222  H  HCH2  0   0.245  -15.4247  -22.0676  17.9272
 XSS  H221  H  HCH2  0   0.235  -16.7132  -21.7921  19.0679
 XSS  H011  H  HCH1  0   0.289  -13.4331  -19.1966  15.0512
 XSS  H021  H  HCH2  0   0.283  -12.2898  -19.6048  17.8496
 XSS  H022  H  HCH2  0   0.289  -11.7886  -18.4288  16.6352
 XSS  H051  H  HCH1  0   0.299  -13.3885  -17.5944  18.6393
 XSS  H061  H  HCH2  0   0.281  -15.8331  -18.2272  17.7068
 XSS  H062  H  HCH2  0   0.270  -14.9276  -19.4140  18.6594
 XSS  H142  H  HCH2  0   0.280  -11.9466  -24.0916  12.5707
 XSS  H141  H  HCH2  0   0.285  -12.9486  -22.5854  12.3353
 XSS  H181  H  HCH2  0   0.258  -18.4329  -21.9650  17.4111
 XSS  H182  H  HCH2  0   0.247  -17.3335  -22.5441  16.1792
 XSS  H232  H  HCH2  0   0.218  -17.5129  -24.2366  18.2087
 XSS  H231  H  HCH2  0   0.232  -16.3668  -24.0195  19.5048
 XSS  H291  H  HCR6  0   0.278  -10.8299  -14.7402  19.7282
 XSS  H311  H  HCR6  0   0.277  -11.4022  -11.5150  15.9975
 XSS  H331  H  HCR6  0   0.295   -9.6833  -12.5928  19.7958
 XSS  H412  H  HCH2  0   0.285   -7.7028  -20.5605  15.8181
 XSS  H411  H  HCH2  0   0.285   -8.2367  -19.6109  17.2768
 XSS  H421  H  HCH2  0   0.285   -6.2597  -22.0125  17.2625
 XSS  H422  H  HCH2  0   0.286   -6.7793  -21.0879  18.7411
 XSS  H431  H  HCH3  0   0.258   -9.2314  -20.7883  19.2557
 XSS  H432  H  HCH3  0   0.254  -10.4864  -21.5658  18.3006
 XSS  H433  H  HCH3  0   0.258   -9.4132  -22.5385  19.3187
 XSS  H441  H  H     0   0.240  -12.8759  -25.8344  14.2959
 XSS  H451  H  H     0   0.233  -14.5493  -26.5543  15.7706
 XSS  H462  H  HCH2  0   0.235  -15.5362  -23.6338  15.8049
 XSS  H461  H  HCH2  0   0.229  -16.5695  -25.0447  15.8910
 XSS  H472  H  HCH2  0   0.222  -15.5102  -25.7106  18.0420
 XSS  H471  H  HCH2  0   0.219  -14.4661  -24.3088  17.9688
 XSS  H492  H  HCH3  0   0.267  -19.0074  -16.1027  14.7101
 XSS  H493  H  HCH3  0   0.257  -20.1988  -15.6882  13.4930
 XSS  H491  H  HCH3  0   0.257  -20.6418  -16.7593  14.8254
 XSS  H503  H  HCH3  0   0.267  -17.3850  -16.9325  13.0171
 XSS  H502  H  HCH3  0   0.256  -17.8203  -18.2074  11.8773
 XSS  H501  H  HCH3  0   0.257  -18.4672  -16.5748  11.6871
 XSS  H591  H  HCH3  0   0.263   -8.6452   -9.3302  18.7021
 XSS  H593  H  HCH3  0   0.233   -9.5403  -10.2859  19.8950
 XSS  H592  H  HCH3  0   0.233   -8.1647  -11.0047  19.0245
 XSS  H101  H  HNH1  0   0.413  -12.3759  -20.8072  13.9591
 XSS  H171  H  HNH1  0   0.408  -18.8005  -20.8316  15.2865
 XSS  H351  H  HNC1  0   0.452  -10.3340  -21.6505  15.6985

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
 XSS  F55  C51   single    1.337  0.020  1.337
 XSS  F57  C51   single    1.337  0.020  1.337
 XSS  C51  F56   single    1.337  0.020  1.337
 XSS  C51  C48   single    1.538  0.020  1.538
 XSS  C14  C13   single    1.486  0.020  1.486
 XSS  C14  C11   single    1.504  0.020  1.504
 XSS  F53  C32   single    1.328  0.020  1.328
 XSS  C50  C48   single    1.525  0.020  1.525
 XSS  F54  C32   single    1.337  0.020  1.337
 XSS  C48  O20   single    1.432  0.020  1.432
 XSS  C48  C49   single    1.524  0.020  1.524
 XSS  C32  F52   single    1.337  0.020  1.337
 XSS  C32  C25   single    1.510  0.020  1.510
 XSS  O20  C19   single    1.339  0.020  1.339
 XSS  C13  C11   single    1.535  0.020  1.535
 XSS  C13  C44   single    1.476  0.020  1.476
 XSS  C11  N10   single    1.425  0.020  1.425
 XSS  C11  C12   single    1.492  0.020  1.492
 XSS  C44  C45   double    1.335  0.020  1.335
 XSS  O36  C12   double    1.211  0.020  1.211
 XSS  N10  C04   single    1.353  0.020  1.353
 XSS  O16  C08   double    1.224  0.020  1.224
 XSS  C12  N35   single    1.370  0.020  1.370
 XSS  N30  C25   aromatic  1.291  0.020  1.291
 XSS  N30  C28   aromatic  1.356  0.020  1.356
 XSS  C19  N17   single    1.344  0.020  1.344
 XSS  C19  O21   double    1.213  0.020  1.213
 XSS  C25  C24   aromatic  1.434  0.020  1.434
 XSS  C45  C46   single    1.497  0.020  1.497
 XSS  N17  C15   single    1.443  0.020  1.443
 XSS  O38  S37   double    1.453  0.020  1.453
 XSS  C08  C15   single    1.532  0.020  1.532
 XSS  C08  N03   single    1.341  0.020  1.341
 XSS  N35  S37   single    1.687  0.020  1.687
 XSS  C04  C01   single    1.523  0.020  1.523
 XSS  C04  O09   double    1.216  0.020  1.216
 XSS  C46  C47   single    1.531  0.020  1.531
 XSS  C01  N03   single    1.457  0.020  1.457
 XSS  C01  C02   single    1.533  0.020  1.533
 XSS  C31  C28   aromatic  1.402  0.020  1.402
 XSS  C31  C34   aromatic  1.379  0.020  1.379
 XSS  C28  C27   aromatic  1.413  0.020  1.413
 XSS  C15  C18   single    1.532  0.020  1.532
 XSS  N03  C06   single    1.456  0.020  1.456
 XSS  O07  C24   single    1.328  0.020  1.328
 XSS  O07  C05   single    1.434  0.020  1.434
 XSS  C24  N26   aromatic  1.290  0.020  1.290
 XSS  S37  O39   double    1.451  0.020  1.451
 XSS  S37  C40   single    1.769  0.020  1.769
 XSS  C18  C22   single    1.526  0.020  1.526
 XSS  C02  C05   single    1.521  0.020  1.521
 XSS  C41  C40   single    1.502  0.020  1.502
 XSS  C41  C42   single    1.491  0.020  1.491
 XSS  O58  C34   single    1.342  0.020  1.342
 XSS  O58  C59   single    1.416  0.020  1.416
 XSS  C34  C33   aromatic  1.415  0.020  1.415
 XSS  C05  C06   single    1.515  0.020  1.515
 XSS  C47  C23   single    1.529  0.020  1.529
 XSS  C27  N26   aromatic  1.354  0.020  1.354
 XSS  C27  C29   aromatic  1.404  0.020  1.404
 XSS  C40  C42   single    1.501  0.020  1.501
 XSS  C40  C43   single    1.507  0.020  1.507
 XSS  C22  C23   single    1.535  0.020  1.535
 XSS  C33  C29   aromatic  1.371  0.020  1.371
 XSS  C13  H131  single    0.970  0.020  1.090
 XSS  C15  H151  single    0.970  0.020  1.090
 XSS  C22  H222  single    0.970  0.020  1.090
 XSS  C22  H221  single    0.970  0.020  1.090
 XSS  C01  H011  single    0.970  0.020  1.090
 XSS  C02  H021  single    0.970  0.020  1.090
 XSS  C02  H022  single    0.970  0.020  1.090
 XSS  C05  H051  single    0.970  0.020  1.090
 XSS  C06  H061  single    0.970  0.020  1.090
 XSS  C06  H062  single    0.970  0.020  1.090
 XSS  C14  H142  single    0.970  0.020  1.090
 XSS  C14  H141  single    0.970  0.020  1.090
 XSS  C18  H181  single    0.970  0.020  1.090
 XSS  C18  H182  single    0.970  0.020  1.090
 XSS  C23  H232  single    0.970  0.020  1.090
 XSS  C23  H231  single    0.970  0.020  1.090
 XSS  C29  H291  single    0.930  0.020  1.080
 XSS  C31  H311  single    0.930  0.020  1.080
 XSS  C33  H331  single    0.930  0.020  1.080
 XSS  C41  H412  single    0.970  0.020  1.090
 XSS  C41  H411  single    0.970  0.020  1.090
 XSS  C42  H421  single    0.970  0.020  1.090
 XSS  C42  H422  single    0.970  0.020  1.090
 XSS  C43  H431  single    0.970  0.020  1.090
 XSS  C43  H432  single    0.970  0.020  1.090
 XSS  C43  H433  single    0.970  0.020  1.090
 XSS  C44  H441  single    0.930  0.020  1.080
 XSS  C45  H451  single    0.930  0.020  1.080
 XSS  C46  H462  single    0.970  0.020  1.090
 XSS  C46  H461  single    0.970  0.020  1.090
 XSS  C47  H472  single    0.970  0.020  1.090
 XSS  C47  H471  single    0.970  0.020  1.090
 XSS  C49  H492  single    0.970  0.020  1.090
 XSS  C49  H493  single    0.970  0.020  1.090
 XSS  C49  H491  single    0.970  0.020  1.090
 XSS  C50  H503  single    0.970  0.020  1.090
 XSS  C50  H502  single    0.970  0.020  1.090
 XSS  C50  H501  single    0.970  0.020  1.090
 XSS  C59  H591  single    0.970  0.020  1.090
 XSS  C59  H593  single    0.970  0.020  1.090
 XSS  C59  H592  single    0.970  0.020  1.090
 XSS  N10  H101  single    0.860  0.020  1.020
 XSS  N17  H171  single    0.860  0.020  1.020
 XSS  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
 XSS  H131  C13  C44   114.63  3.000
 XSS  H131  C13  C14   113.47  3.000
 XSS  C44   C13  C14   123.79  3.000
 XSS  H131  C13  C11   109.58  3.000
 XSS  C44   C13  C11   124.44  3.000
 XSS  C14   C13  C11    59.69  3.000
 XSS  H151  C15  N17   109.57  3.000
 XSS  H151  C15  C18   108.62  3.000
 XSS  N17   C15  C18   108.54  3.000
 XSS  H151  C15  C08   111.52  3.000
 XSS  C18   C15  C08   109.10  3.000
 XSS  N17   C15  C08   109.44  3.000
 XSS  H221  C22  H222  105.73  3.000
 XSS  H221  C22  C23   109.66  3.000
 XSS  H222  C22  C23   108.66  3.000
 XSS  H221  C22  C18   107.99  3.000
 XSS  H222  C22  C18   110.92  3.000
 XSS  C23   C22  C18   113.58  3.000
 XSS  O07   C24  N26   122.15  3.000
 XSS  N26   C24  C25   121.15  3.000
 XSS  O07   C24  C25   116.70  3.000
 XSS  N30   C28  C31   119.62  3.000
 XSS  C31   C28  C27   120.74  3.000
 XSS  N30   C28  C27   119.64  3.000
 XSS  H011  C01  N03   110.30  3.000
 XSS  H011  C01  C04   110.92  3.000
 XSS  N03   C01  C04   109.41  3.000
 XSS  H011  C01  C02   110.61  3.000
 XSS  N03   C01  C02   103.23  3.000
 XSS  C04   C01  C02   112.11  3.000
 XSS  H022  C02  H021  107.88  3.000
 XSS  H022  C02  C05   113.41  3.000
 XSS  H021  C02  C05   108.61  3.000
 XSS  H022  C02  C01   112.67  3.000
 XSS  H021  C02  C01   111.00  3.000
 XSS  C05   C02  C01   103.22  3.000
 XSS  O09   C04  N10   122.35  3.000
 XSS  O09   C04  C01   121.22  3.000
 XSS  N10   C04  C01   116.39  3.000
 XSS  H051  C05  O07   110.69  3.000
 XSS  H051  C05  C06   112.39  3.000
 XSS  O07   C05  C06   107.10  3.000
 XSS  H051  C05  C02   113.73  3.000
 XSS  C06   C05  C02   103.12  3.000
 XSS  O07   C05  C02   109.38  3.000
 XSS  H062  C06  H061  108.54  3.000
 XSS  H062  C06  N03   111.76  3.000
 XSS  H061  C06  N03   112.05  3.000
 XSS  H062  C06  C05   109.37  3.000
 XSS  H061  C06  C05   111.99  3.000
 XSS  N03   C06  C05   103.07  3.000
 XSS  O16   C08  N03   121.19  3.000
 XSS  N03   C08  C15   118.94  3.000
 XSS  O16   C08  C15   119.80  3.000
 XSS  N10   C11  C14   117.76  3.000
 XSS  N10   C11  C12   117.11  3.000
 XSS  C14   C11  C12   116.29  3.000
 XSS  C12   C11  C13   118.71  3.000
 XSS  N10   C11  C13   115.53  3.000
 XSS  C14   C11  C13    58.54  3.000
 XSS  O36   C12  N35   122.11  3.000
 XSS  N35   C12  C11   114.65  3.000
 XSS  O36   C12  C11   123.24  3.000
 XSS  H141  C14  H142  114.80  3.000
 XSS  H141  C14  C11   116.69  3.000
 XSS  H142  C14  C11   116.41  3.000
 XSS  H141  C14  C13   118.36  3.000
 XSS  H142  C14  C13   118.55  3.000
 XSS  C11   C14  C13    61.77  3.000
 XSS  H182  C18  H181  106.34  3.000
 XSS  H182  C18  C22   111.22  3.000
 XSS  H181  C18  C22   108.91  3.000
 XSS  H182  C18  C15   108.31  3.000
 XSS  H181  C18  C15   107.86  3.000
 XSS  C22   C18  C15   113.88  3.000
 XSS  O21   C19  O20   125.72  3.000
 XSS  O21   C19  N17   123.94  3.000
 XSS  O20   C19  N17   110.34  3.000
 XSS  H231  C23  H232  105.71  3.000
 XSS  H231  C23  C47   107.47  3.000
 XSS  H232  C23  C47   109.84  3.000
 XSS  H231  C23  C22   108.82  3.000
 XSS  H232  C23  C22   109.97  3.000
 XSS  C47   C23  C22   114.61  3.000
 XSS  N30   C25  C32   117.40  3.000
 XSS  N30   C25  C24   121.68  3.000
 XSS  C32   C25  C24   120.91  3.000
 XSS  N26   C27  C29   120.54  3.000
 XSS  C29   C27  C28   118.51  3.000
 XSS  N26   C27  C28   120.94  3.000
 XSS  H291  C29  C33   120.38  3.000
 XSS  H291  C29  C27   119.13  3.000
 XSS  C33   C29  C27   120.48  3.000
 XSS  H311  C31  C34   120.86  3.000
 XSS  H311  C31  C28   119.35  3.000
 XSS  C34   C31  C28   119.79  3.000
 XSS  F54   C32  F53   107.54  3.000
 XSS  F54   C32  F52   107.34  3.000
 XSS  F53   C32  F52   107.59  3.000
 XSS  F52   C32  C25   111.68  3.000
 XSS  F54   C32  C25   111.12  3.000
 XSS  F53   C32  C25   111.35  3.000
 XSS  H331  C33  C34   120.58  3.000
 XSS  H331  C33  C29   118.56  3.000
 XSS  C34   C33  C29   120.86  3.000
 XSS  O58   C34  C33   123.46  3.000
 XSS  C33   C34  C31   119.61  3.000
 XSS  O58   C34  C31   116.93  3.000
 XSS  S37   C40  C43   113.67  3.000
 XSS  C43   C40  C42   120.64  3.000
 XSS  S37   C40  C42   115.00  3.000
 XSS  C43   C40  C41   121.37  3.000
 XSS  C42   C40  C41    59.53  3.000
 XSS  S37   C40  C41   116.29  3.000
 XSS  H411  C41  H412  114.48  3.000
 XSS  H411  C41  C42   119.04  3.000
 XSS  H412  C41  C42   117.89  3.000
 XSS  H411  C41  C40   115.47  3.000
 XSS  H412  C41  C40   119.23  3.000
 XSS  C42   C41  C40    60.20  3.000
 XSS  H422  C42  H421  114.49  3.000
 XSS  H422  C42  C41   118.92  3.000
 XSS  H421  C42  C41   118.02  3.000
 XSS  H422  C42  C40   115.18  3.000
 XSS  H421  C42  C40   119.45  3.000
 XSS  C41   C42  C40    60.27  3.000
 XSS  H433  C43  H432  108.72  3.000
 XSS  H433  C43  H431  107.90  3.000
 XSS  H432  C43  H431  107.56  3.000
 XSS  H433  C43  C40   111.38  3.000
 XSS  H432  C43  C40   112.06  3.000
 XSS  H431  C43  C40   109.07  3.000
 XSS  H441  C44  C45   118.32  3.000
 XSS  H441  C44  C13   117.26  3.000
 XSS  C45   C44  C13   124.39  3.000
 XSS  H451  C45  C46   115.28  3.000
 XSS  H451  C45  C44   117.11  3.000
 XSS  C46   C45  C44   127.61  3.000
 XSS  H461  C46  H462  106.51  3.000
 XSS  H461  C46  C47   108.67  3.000
 XSS  H462  C46  C47   109.74  3.000
 XSS  H461  C46  C45   109.09  3.000
 XSS  H462  C46  C45   110.67  3.000
 XSS  C47   C46  C45   111.99  3.000
 XSS  H471  C47  H472  106.19  3.000
 XSS  H471  C47  C46   108.69  3.000
 XSS  H472  C47  C46   108.86  3.000
 XSS  H471  C47  C23   108.85  3.000
 XSS  H472  C47  C23   108.82  3.000
 XSS  C46   C47  C23   115.06  3.000
 XSS  O20   C48  C51   100.23  3.000
 XSS  O20   C48  C50   112.26  3.000
 XSS  C51   C48  C50   109.81  3.000
 XSS  O20   C48  C49   112.12  3.000
 XSS  C50   C48  C49   111.93  3.000
 XSS  C51   C48  C49   109.88  3.000
 XSS  H491  C49  H493  108.30  3.000
 XSS  H491  C49  H492  108.43  3.000
 XSS  H493  C49  H492  107.34  3.000
 XSS  H491  C49  C48   112.06  3.000
 XSS  H493  C49  C48   110.51  3.000
 XSS  H492  C49  C48   110.06  3.000
 XSS  H501  C50  H502  108.32  3.000
 XSS  H501  C50  H503  107.21  3.000
 XSS  H502  C50  H503  108.38  3.000
 XSS  H501  C50  C48   110.45  3.000
 XSS  H502  C50  C48   111.94  3.000
 XSS  H503  C50  C48   110.38  3.000
 XSS  F57   C51  F56   107.08  3.000
 XSS  F56   C51  F55   107.04  3.000
 XSS  F57   C51  F55   106.94  3.000
 XSS  F56   C51  C48   111.78  3.000
 XSS  F57   C51  C48   111.68  3.000
 XSS  F55   C51  C48   112.00  3.000
 XSS  H592  C59  H593  109.03  3.000
 XSS  H592  C59  H591  108.75  3.000
 XSS  H593  C59  H591  108.71  3.000
 XSS  H592  C59  O58   111.97  3.000
 XSS  H593  C59  O58   111.98  3.000
 XSS  H591  C59  O58   106.29  3.000
 XSS  C08   N03  C06   127.65  3.000
 XSS  C06   N03  C01   112.52  3.000
 XSS  C08   N03  C01   119.67  3.000
 XSS  H101  N10  C11   118.23  3.000
 XSS  H101  N10  C04   119.26  3.000
 XSS  C11   N10  C04   120.13  3.000
 XSS  H171  N17  C19   119.59  3.000
 XSS  H171  N17  C15   118.69  3.000
 XSS  C19   N17  C15   120.71  3.000
 XSS  C27   N26  C24   118.11  3.000
 XSS  C25   N30  C28   118.40  3.000
 XSS  H351  N35  S37   116.71  3.000
 XSS  H351  N35  C12   119.59  3.000
 XSS  S37   N35  C12   122.02  3.000
 XSS  C05   O07  C24   119.18  3.000
 XSS  C48   O20  C19   122.65  3.000
 XSS  C59   O58  C34   119.31  3.000
 XSS  O39   S37  O38   118.57  3.000
 XSS  O39   S37  N35   108.17  3.000
 XSS  O38   S37  N35   109.11  3.000
 XSS  O39   S37  C40   109.76  3.000
 XSS  N35   S37  C40    98.75  3.000
 XSS  O38   S37  C40   110.62  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
 XSS  CONST_01  C28   N30  C25  C24      0.00   0.0  0
 XSS  CONST_02  C28   C27  N26  C24      0.00   0.0  0
 XSS  CONST_03  C29   C27  N26  C24    180.00   0.0  0
 XSS  CONST_04  C33   C34  C31  C28      0.00   0.0  0
 XSS  CONST_05  C33   C29  C27  C28      0.00   0.0  0
 XSS  CONST_06  C31   C28  N30  C25    180.00   0.0  0
 XSS  CONST_07  C27   C28  N30  C25      0.00   0.0  0
 XSS  CONST_08  C27   N26  C24  C25      0.00   0.0  0
 XSS  CONST_09  C34   C31  C28  C27      0.00   0.0  0
 XSS  CONST_10  C34   C33  C29  C27      0.00   0.0  0
 XSS  CONST_11  N30   C28  C27  C29    180.00   0.0  0
 XSS  CONST_12  C31   C28  C27  C29      0.00   0.0  0
 XSS  CONST_13  C31   C34  C33  C29      0.00   0.0  0
 XSS  CONST_14  N26   C27  C28  C31    180.00   0.0  0
 XSS  CONST_15  N26   C27  C29  C33    180.00   0.0  0
 XSS  CONST_16  N30   C28  C31  C34    180.00   0.0  0
 XSS  CONST_17  N30   C25  C24  N26      0.00   0.0  0
 XSS  CONST_18  N30   C28  C27  N26      0.00   0.0  0
 XSS  CONST_19  C01   N03  C08  C15    180.00   0.0  0
 XSS  CONST_20  C06   N03  C08  C15      0.00   0.0  0
 XSS  CONST_21  C11   N10  C04  C01    180.00   0.0  0
 XSS  CONST_22  C32   C25  N30  C28    180.00   0.0  0
 XSS  CONST_23  O58   C34  C31  C28    180.00   0.0  0
 XSS  CONST_24  O07   C24  N26  C27    180.00   0.0  0
 XSS  CONST_25  O58   C34  C33  C29    180.00   0.0  0
 XSS  CONST_26  N26   C24  C25  C32    180.00   0.0  0
 XSS  CONST_27  O07   C24  C25  N30    180.00   0.0  0
 XSS  CONST_28  O16   C08  N03  C01      0.00   0.0  0
 XSS  CONST_29  O16   C08  N03  C06    180.00   0.0  0
 XSS  CONST_30  O09   C04  N10  C11      0.00   0.0  0
 XSS  CONST_31  H291  C29  C27  C28    180.00   0.0  0
 XSS  CONST_32  H311  C31  C28  C27    180.00   0.0  0
 XSS  CONST_33  H331  C33  C29  C27    180.00   0.0  0
 XSS  CONST_34  H331  C33  C34  C31    180.00   0.0  0
 XSS  CONST_35  H311  C31  C34  C33    180.00   0.0  0
 XSS  CONST_36  H291  C29  C33  C34    180.00   0.0  0
 XSS  CONST_37  H291  C29  C27  N26      0.00   0.0  0
 XSS  CONST_38  H311  C31  C28  N30      0.00   0.0  0
 XSS  CONST_39  H101  N10  C04  C01      0.00   0.0  0
 XSS  CONST_40  H101  N10  C04  O09    180.00   0.0  0
 XSS  CONST_41  S37   N35  C12  C11    180.00   0.0  0
 XSS  CONST_42  H351  N35  C12  C11      0.00   0.0  0
 XSS  CONST_43  S37   N35  C12  O36      0.00   0.0  0
 XSS  CONST_44  H351  N35  C12  O36    180.00   0.0  0
 XSS  Var_01    C46   C45  C44  C13     -2.82   0.0  0
 XSS  Var_02    N10   C11  C14  C13   -104.42  30.0  3
 XSS  Var_03    C04   N10  C11  C13     65.58  30.0  1
 XSS  Var_04    C23   C22  C18  C15   -169.24  30.0  1
 XSS  Var_05    C46   C47  C23  C22    -63.88  30.0  1
 XSS  Var_06    C05   C06  N03  C01     16.25  30.0  3
 XSS  Var_07    C14   C11  N10  C04    131.87  30.0  1
 XSS  Var_08    C08   N03  C06  C05   -159.14  30.0  3
 XSS  Var_09    C44   C13  C14  C11   -113.40  30.0  3
 XSS  Var_10    C45   C44  C13  C11    121.17  30.0  1
 XSS  Var_11    C45   C44  C13  C14   -164.94  30.0  1
 XSS  Var_12    C47   C23  C22  C18     94.68  30.0  1
 XSS  Var_13    C45   C46  C47  C23   -179.32  30.0  1
 XSS  Var_14    N10   C11  C13  C44   -139.42  30.0  1
 XSS  Var_15    C47   C46  C45  C44   -117.94  30.0  1
 XSS  Var_16    C12   C11  C14  C13    109.02  30.0  3
 XSS  Var_17    C12   C11  N10  C04    -81.84  30.0  1
 XSS  Var_18    C25   C24  O07  C05    168.04  30.0  2
 XSS  Var_19    N26   C24  O07  C05    -12.73  30.0  2
 XSS  Var_20    C44   C13  C11  C12      7.46  30.0  1
 XSS  Var_21    S37   C40  C42  C41    107.02  30.0  1
 XSS  Var_22    C43   C40  C42  C41   -110.70  30.0  1
 XSS  Var_23    H451  C45  C44  C13    178.08   0.0  0
 XSS  Var_24    H441  C44  C45  C46    179.19   0.0  0
 XSS  Var_25    H142  C14  C11  C13   -109.82  30.0  3
 XSS  Var_26    H141  C14  C11  C13    109.48  30.0  3
 XSS  Var_27    H101  N10  C11  C13    -96.79  30.0  1
 XSS  Var_28    H222  C22  C18  C15    -46.51  30.0  1
 XSS  Var_29    H221  C22  C18  C15     68.91  30.0  1
 XSS  Var_30    H472  C47  C23  C22    173.68  30.0  1
 XSS  Var_31    H471  C47  C23  C22     58.36  30.0  1
 XSS  Var_32    H061  C06  N03  C01    136.83  30.0  3
 XSS  Var_33    H062  C06  N03  C01   -101.09  30.0  3
 XSS  Var_34    H061  C06  N03  C08    -38.55  30.0  3
 XSS  Var_35    H062  C06  N03  C08     83.52  30.0  3
 XSS  Var_36    H131  C13  C14  C11     99.75  30.0  3
 XSS  Var_37    H441  C44  C13  C11    -60.82  30.0  1
 XSS  Var_38    H441  C44  C13  C14     13.07  30.0  1
 XSS  Var_39    H101  N10  C11  C14    -30.51  30.0  1
 XSS  Var_40    H232  C23  C22  C18    -29.62  30.0  1
 XSS  Var_41    H231  C23  C22  C18   -144.98  30.0  1
 XSS  Var_42    H462  C46  C47  C23     57.36  30.0  1
 XSS  Var_43    H461  C46  C47  C23    -58.74  30.0  1
 XSS  Var_44    H181  C18  C22  C23     70.36  30.0  1
 XSS  Var_45    H182  C18  C22  C23    -46.52  30.0  1
 XSS  Var_46    H421  C42  C41  C40    109.73  30.0  1
 XSS  Var_47    H422  C42  C41  C40   -104.13  30.0  1
 XSS  Var_48    H412  C41  C42  C40   -109.49  30.0  1
 XSS  Var_49    H411  C41  C42  C40    104.41  30.0  1
 XSS  Var_50    H142  C14  C13  C44     -6.98  30.0  3
 XSS  Var_51    H141  C14  C13  C44    139.77  30.0  3
 XSS  Var_52    H462  C46  C45  C44      4.85  30.0  1
 XSS  Var_53    H461  C46  C45  C44    121.72  30.0  1
 XSS  Var_54    H131  C13  C44  C45    -18.43  30.0  1
 XSS  Var_55    H472  C47  C46  C45    -56.90  30.0  1
 XSS  Var_56    H471  C47  C46  C45     58.35  30.0  1
 XSS  Var_57    H232  C23  C47  C46     60.50  30.0  1
 XSS  Var_58    H231  C23  C47  C46    175.04  30.0  1
 XSS  Var_59    H451  C45  C46  C47     61.17  30.0  1
 XSS  Var_60    H222  C22  C23  C47    -29.28  30.0  1
 XSS  Var_61    H221  C22  C23  C47   -144.40  30.0  1
 XSS  Var_62    H142  C14  C11  N10    145.76  30.0  3
 XSS  Var_63    H141  C14  C11  N10      5.07  30.0  3
 XSS  Var_64    H131  C13  C11  N10      1.87  30.0  1
 XSS  Var_65    O36   C12  C11  C13     32.72  30.0  3
 XSS  Var_66    N35   C12  C11  C13   -147.62  30.0  3
 XSS  Var_67    F53   C32  C25  C24   -175.40  30.0  3
 XSS  Var_68    F54   C32  C25  C24    -55.53  30.0  3
 XSS  Var_69    F52   C32  C25  C24     64.30  30.0  3
 XSS  Var_70    O36   C12  C11  C14    -34.13  30.0  3
 XSS  Var_71    N35   C12  C11  C14    145.53  30.0  3
 XSS  Var_72    C59   O58  C34  C31   -178.32  30.0  2
 XSS  Var_73    C59   O58  C34  C33      1.74  30.0  2
 XSS  Var_74    O38   S37  C40  C41     35.61  30.0  2
 XSS  Var_75    N35   S37  C40  C41    -78.71  30.0  2
 XSS  Var_76    O39   S37  C40  C41    168.30  30.0  2
 XSS  Var_77    O38   S37  C40  C42    -31.20  30.0  2
 XSS  Var_78    N35   S37  C40  C42   -145.52  30.0  2
 XSS  Var_79    O39   S37  C40  C42    101.49  30.0  2
 XSS  Var_80    N30   C25  C32  F52   -116.79  30.0  2
 XSS  Var_81    N30   C25  C32  F53      3.51  30.0  2
 XSS  Var_82    N30   C25  C32  F54    123.38  30.0  2
 XSS  Var_83    O36   C12  C11  N10    179.08  30.0  3
 XSS  Var_84    N35   C12  C11  N10     -1.26  30.0  3
 XSS  Var_85    H142  C14  C11  C12     -0.80  30.0  3
 XSS  Var_86    H141  C14  C11  C12   -141.50  30.0  3
 XSS  Var_87    H131  C13  C11  C12    148.75  30.0  1
 XSS  Var_88    H101  N10  C11  C12    115.78  30.0  1
 XSS  Var_89    H431  C43  C40  C41    -32.77  30.0  3
 XSS  Var_90    H432  C43  C40  C41     86.21  30.0  3
 XSS  Var_91    H433  C43  C40  C41   -151.75  30.0  3
 XSS  Var_92    H431  C43  C40  C42     38.01  30.0  3
 XSS  Var_93    H432  C43  C40  C42    156.99  30.0  3
 XSS  Var_94    H433  C43  C40  C42    -80.96  30.0  3
 XSS  Var_95    H412  C41  C40  C43   -143.21  30.0  1
 XSS  Var_96    H411  C41  C40  C43     -0.79  30.0  1
 XSS  Var_97    H421  C42  C40  C43    141.92  30.0  1
 XSS  Var_98    H422  C42  C40  C43     -0.40  30.0  1
 XSS  Var_99    H412  C41  C40  S37      2.44  30.0  1
 XSS  Var_100   H411  C41  C40  S37    144.86  30.0  1
 XSS  Var_101   H421  C42  C40  S37     -0.37  30.0  1
 XSS  Var_102   H422  C42  C40  S37   -142.68  30.0  1
 XSS  Var_103   H451  C45  C44  H441     0.09   0.0  0
 XSS  Var_104   O20   C19  N17  C15    174.54  30.0  2
 XSS  Var_105   O21   C19  N17  C15     -5.71  30.0  2
 XSS  Var_106   C40   S37  N35  C12   -168.96  30.0  3
 XSS  Var_107   O38   S37  C40  C43   -176.12  30.0  2
 XSS  Var_108   N35   S37  C40  C43     69.55  30.0  2
 XSS  Var_109   O39   S37  C40  C43    -43.44  30.0  2
 XSS  Var_110   H591  C59  O58  C34    179.13  30.0  3
 XSS  Var_111   H593  C59  O58  C34    -62.29  30.0  3
 XSS  Var_112   H592  C59  O58  C34     60.52  30.0  3
 XSS  Var_113   H351  N35  S37  C40     25.92  30.0  2
 XSS  Var_114   H431  C43  C40  S37   -179.24  30.0  3
 XSS  Var_115   H432  C43  C40  S37    -60.26  30.0  3
 XSS  Var_116   H433  C43  C40  S37     61.78  30.0  3
 XSS  Var_117   O38   S37  N35  C12     75.55  30.0  3
 XSS  Var_118   O39   S37  N35  C12    -54.72  30.0  3
 XSS  Var_119   C51   C48  O20  C19    179.30  30.0  3
 XSS  Var_120   C50   C48  O20  C19     62.82  30.0  3
 XSS  Var_121   C49   C48  O20  C19    -64.19  30.0  3
 XSS  Var_122   N17   C19  O20  C48    179.85  30.0  3
 XSS  Var_123   O21   C19  O20  C48      0.11  30.0  3
 XSS  Var_124   F55   C51  C48  C49   -177.78  30.0  3
 XSS  Var_125   F57   C51  C48  C49     62.29  30.0  3
 XSS  Var_126   F56   C51  C48  C49    -57.66  30.0  3
 XSS  Var_127   F55   C51  C48  C50     58.69  30.0  3
 XSS  Var_128   F57   C51  C48  C50    -61.24  30.0  3
 XSS  Var_129   F56   C51  C48  C50    178.81  30.0  3
 XSS  Var_130   O20   C48  C51  F55    -59.61  30.0  3
 XSS  Var_131   O20   C48  C51  F56     60.51  30.0  3
 XSS  Var_132   O20   C48  C51  F57   -179.54  30.0  3
 XSS  Var_133   H503  C50  C48  C49     54.60  30.0  3
 XSS  Var_134   H502  C50  C48  C49    175.42  30.0  3
 XSS  Var_135   H501  C50  C48  C49    -63.79  30.0  3
 XSS  Var_136   H492  C49  C48  C50    -54.52  30.0  3
 XSS  Var_137   H493  C49  C48  C50     63.86  30.0  3
 XSS  Var_138   H491  C49  C48  C50   -175.26  30.0  3
 XSS  Var_139   H503  C50  C48  C51    176.92  30.0  3
 XSS  Var_140   H502  C50  C48  C51    -62.26  30.0  3
 XSS  Var_141   H501  C50  C48  C51     58.53  30.0  3
 XSS  Var_142   H492  C49  C48  C51   -176.80  30.0  3
 XSS  Var_143   H493  C49  C48  C51    -58.42  30.0  3
 XSS  Var_144   H491  C49  C48  C51     62.46  30.0  3
 XSS  Var_145   H503  C50  C48  O20    -72.51  30.0  3
 XSS  Var_146   H502  C50  C48  O20     48.31  30.0  3
 XSS  Var_147   H501  C50  C48  O20    169.10  30.0  3
 XSS  Var_148   H492  C49  C48  O20     72.66  30.0  3
 XSS  Var_149   H493  C49  C48  O20   -168.95  30.0  3
 XSS  Var_150   H491  C49  C48  O20    -48.08  30.0  3
 XSS  Var_151   H171  N17  C19  O20      6.19  30.0  2
 XSS  Var_152   H171  N17  C19  O21   -174.06  30.0  2
 XSS  Var_153   H351  N35  S37  O38    -89.57  30.0  2
 XSS  Var_154   H351  N35  S37  O39    140.16  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
 XSS  chir_02  C15  N17  C08  C18  positiv
 XSS  chir_03  C01  N03  C04  C02  positiv
 XSS  chir_04  C05  O07  C02  C06  positiv
 XSS  chir_05  C13  C14  C11  C44  both
 XSS  chir_06  C11  C12  C13  C14  both
 XSS  chir_07  C40  C43  C42  C41  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
 XSS  plan-1  C19   0.020
 XSS  plan-1  N17   0.020
 XSS  plan-1  O20   0.020
 XSS  plan-1  O21   0.020
 XSS  plan-2  C01   0.020
 XSS  plan-2  C04   0.020
 XSS  plan-2  C11   0.020
 XSS  plan-2  N10   0.020
 XSS  plan-2  O09   0.020
 XSS  plan-2  H101  0.020
 XSS  plan-3  C15   0.020
 XSS  plan-3  C01   0.020
 XSS  plan-3  C06   0.020
 XSS  plan-3  C08   0.020
 XSS  plan-3  N03   0.020
 XSS  plan-3  O16   0.020
 XSS  plan-4  C24   0.020
 XSS  plan-4  C28   0.020
 XSS  plan-4  C25   0.020
 XSS  plan-4  C27   0.020
 XSS  plan-4  C29   0.020
 XSS  plan-4  C31   0.020
 XSS  plan-4  C32   0.020
 XSS  plan-4  C33   0.020
 XSS  plan-4  C34   0.020
 XSS  plan-4  N26   0.020
 XSS  plan-4  N30   0.020
 XSS  plan-4  O07   0.020
 XSS  plan-4  O58   0.020
 XSS  plan-4  H291  0.020
 XSS  plan-4  H311  0.020
 XSS  plan-4  H331  0.020
 XSS  plan-5  C11   0.020
 XSS  plan-5  C12   0.020
 XSS  plan-5  N35   0.020
 XSS  plan-5  O36   0.020
 XSS  plan-5  S37   0.020
 XSS  plan-5  H351  0.020
 XSS  plan-6  C13   0.020
 XSS  plan-6  C44   0.020
 XSS  plan-6  C45   0.020
 XSS  plan-6  C46   0.020
 XSS  plan-6  H441  0.020
 XSS  plan-6  H451  0.020

