# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  9 04:28:27 2022
#   Inital geometry file: a 318 line input string
#   Ligand name: N-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7scnc7C)C(C)(C)C
#
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
 X6M  X6M  "N-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide"
  ligand  132  73  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X6M
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
 X6M  N    N  NT    0  -0.419  14.0670  13.8494  -14.0479
 X6M  C    C  CH3   0  -0.537  15.3348  13.8350  -14.7521
 X6M  O    O  O     0  -0.466  13.2486   6.8378  -18.0005
 X6M  C1   C  CH1   0  -0.061  13.0217  13.1687  -14.8116
 X6M  C10  C  CR6   0  -0.213  10.9075   9.0636  -15.5222
 X6M  C11  C  CR16  0   0.075  11.8022   8.1421  -15.0741
 X6M  C12  C  CR6   0   0.573  12.5381   7.5340  -17.2945
 X6M  C13  C  CR16  0  -0.512  11.6147   8.5379  -17.7758
 X6M  C14  C  CR6   0  -0.048  10.8324   9.2581  -16.9357
 X6M  C15  C  CT    0   1.075   9.9119  10.2990  -17.5238
 X6M  C16  C  CR16  0  -0.355   8.9069  10.6125  -11.8256
 X6M  C17  C  CR6   0   0.095   8.3661  11.3355  -10.7631
 X6M  C18  C  CR6   0  -0.115   7.1451  10.8284  -10.1064
 X6M  C19  C  CR16  0  -0.309   6.0883  10.3239  -10.8597
 X6M  C2   C  CH3   0  -0.691  12.8019  13.8013  -16.1811
 X6M  C20  C  CR6   0  -0.014   4.9451   9.7954  -10.2702
 X6M  C21  C  C     0   0.520   3.8972   9.2148  -11.1614
 X6M  C22  C  CH2   0  -0.402   1.6166   8.3622  -11.3012
 X6M  C23  C  C     0   0.525   1.7455   6.8400  -11.2613
 X6M  C24  C  CH1   0  -0.164   3.0171   4.9721  -10.2551
 X6M  C25  C  CT    0  -0.082   4.2385   4.4949  -11.1028
 X6M  C26  C  CH3   0  -0.654   5.5094   5.2788  -10.7741
 X6M  C27  C  CH3   0  -0.643   3.9065   4.6952  -12.5833
 X6M  C28  C  CH3   0  -0.666   4.4854   3.0048  -10.8650
 X6M  C29  C  C     0   0.585   3.2567   4.8194   -8.7529
 X6M  C3   C  CH2   0  -0.301  11.7079  13.2053  -14.0462
 X6M  C30  C  CH1   0  -0.171   3.1177   3.5465   -6.7142
 X6M  C31  C  C     0   0.567   4.6139   3.5472   -6.4325
 X6M  C32  C  CH1   0  -0.137   6.3117   4.0473   -4.7414
 X6M  C33  C  CH3   0  -0.674   6.4010   4.9746   -3.5343
 X6M  C34  C  CR6   0   0.134   6.8152   2.6649   -4.3869
 X6M  C35  C  CR16  0  -0.287   5.9951   1.7200   -3.7786
 X6M  C36  C  CR16  0  -0.293   6.4971   0.4855   -3.3994
 X6M  C37  C  CR6   0   0.084   7.8370   0.1580   -3.6202
 X6M  C38  C  CR5   0  -0.308   8.3739  -1.1434   -3.2200
 X6M  C39  C  CR5   0   0.320   9.5664  -1.4500   -2.6179
 X6M  C4   C  CH1   0  -0.056  14.2015  13.2955  -12.7001
 X6M  C40  C  CH3   0  -0.745  10.6156  -0.4798   -2.1863
 X6M  C41  C  CR15  0  -0.224   8.7615  -3.4932   -2.7879
 X6M  C42  C  CR16  0  -0.293   8.6530   1.1019   -4.2445
 X6M  C43  C  CR16  0  -0.289   8.1466   2.3372   -4.6156
 X6M  C44  C  CH2   0  -0.513   2.4956   2.1843   -6.3897
 X6M  C45  C  CH1   0   0.000   1.3354   2.0932   -7.3745
 X6M  C46  C  CH2   0  -0.291   1.9570   2.6617   -8.6381
 X6M  C47  C  CR16  0  -0.289   4.8597   9.7504   -8.8802
 X6M  C48  C  CR16  0  -0.392   5.8939  10.2397   -8.1025
 X6M  C49  C  CR6   0   0.526   7.0078  10.7676   -8.7225
 X6M  C5   C  CH3   0  -0.691  15.2231  14.0569  -11.8627
 X6M  C50  C  CR16  0  -0.309   9.0013  12.5073  -10.3593
 X6M  C51  C  CR16  0  -0.306  10.1483  12.9423  -11.0040
 X6M  C6   C  CH2   0  -0.287  12.8625  13.3366  -11.9756
 X6M  C7   C  CR6   0   0.272  10.6910  12.2328  -12.0706
 X6M  C8   C  CR6   0   0.344  10.0480  11.0509  -12.4785
 X6M  C9   C  C     0   0.477   9.9972   9.7241  -14.5412
 X6M  F    F  F     0  -0.295  10.3088  10.6840  -18.7372
 X6M  F1   F  F     0  -0.304   8.6649   9.8414  -17.6459
 X6M  F2   F  F     0  -0.305   9.8708  11.4024  -16.7688
 X6M  F3   F  F     0  -0.297   8.0055  11.2039   -7.9458
 X6M  N1   N  NT    0  -0.529  11.8709  12.6067  -12.7316
 X6M  N2   N  NH1   0  -0.733  10.6472  10.3156  -13.5092
 X6M  N3   N  NR16  0  -0.665  12.5661   7.4256  -15.9172
 X6M  N4   N  NH1   0  -0.670   2.6633   9.0828  -10.6295
 X6M  N5   N  NH1   0  -0.633   2.7133   6.3663  -10.4679
 X6M  N6   N  NT    0  -0.482   2.8338   3.7117   -8.1293
 X6M  N7   N  NH1   0  -0.643   4.9492   4.0377   -5.2301
 X6M  N8   N  N     0  -0.369   9.7638  -2.7840   -2.3852
 X6M  O1   O  O     0  -0.440   8.7889   9.6982  -14.6696
 X6M  O3   O  OH1   0  -0.662   0.2645   2.9313   -7.0068
 X6M  O4   O  O     0  -0.494   3.8426   5.7052   -8.1383
 X6M  O5   O  O     0  -0.492   0.9810   6.1517  -11.9194
 X6M  O6   O  O     0  -0.460   4.1587   8.8472  -12.2964
 X6M  S    S  S2    0   0.221   7.4841  -2.5974   -3.4923
 X6M  H2   H  HCH3  0   0.244  16.0855  14.4019  -14.2060
 X6M  H3   H  HCH3  0   0.190  15.7290  12.8180  -14.9075
 X6M  H4   H  HCH3  0   0.243  15.2415  14.3082  -15.7270
 X6M  H5   H  HCH1  0   0.193  13.2834  12.1034  -14.9581
 X6M  H7   H  HCR6  0   0.332  11.9300   7.9201  -14.0237
 X6M  H8   H  HCR6  0   0.299  11.5929   8.6871  -18.8460
 X6M  H9   H  HCR6  0   0.271   8.4563   9.6723  -12.1110
 X6M  H10  H  HCR6  0   0.272   6.1609  10.3529  -11.9394
 X6M  H11  H  HCH3  0   0.234  11.9147  13.3744  -16.6498
 X6M  H12  H  HCH3  0   0.225  12.6509  14.8782  -16.0904
 X6M  H13  H  HCH3  0   0.241  13.6309  13.6296  -16.8650
 X6M  H14  H  HCH2  0   0.280   1.5459   8.6572  -12.3489
 X6M  H15  H  HCH2  0   0.297   0.6678   8.6267  -10.8340
 X6M  H16  H  HCH1  0   0.275   2.1519   4.3903  -10.5768
 X6M  H17  H  HCH3  0   0.230   5.8661   5.0940   -9.7612
 X6M  H18  H  HCH3  0   0.229   6.3048   4.9781  -11.4583
 X6M  H19  H  HCH3  0   0.226   5.3700   6.3540  -10.8978
 X6M  H20  H  HCH3  0   0.226   2.9839   4.1835  -12.8612
 X6M  H21  H  HCH3  0   0.228   3.8063   5.7490  -12.8448
 X6M  H22  H  HCH3  0   0.231   4.7114   4.2856  -13.1965
 X6M  H23  H  HCH3  0   0.238   4.7468   2.7855   -9.8298
 X6M  H24  H  HCH3  0   0.228   3.6114   2.4082  -11.1343
 X6M  H25  H  HCH3  0   0.237   5.3144   2.6659  -11.4888
 X6M  H26  H  HCH2  0   0.223  11.3581  14.2462  -13.9611
 X6M  H27  H  HCH2  0   0.252  10.9554  12.6591  -14.6134
 X6M  H28  H  HCH1  0   0.279   2.6275   4.3366   -6.1370
 X6M  H29  H  HCH1  0   0.261   6.9545   4.4486   -5.5300
 X6M  H30  H  HCH3  0   0.251   7.4253   5.0157   -3.1678
 X6M  H31  H  HCH3  0   0.247   6.0946   5.9870   -3.8000
 X6M  H32  H  HCH3  0   0.236   5.7660   4.6219   -2.7195
 X6M  H33  H  HCR6  0   0.251   4.9518   1.9448   -3.5918
 X6M  H34  H  HCR6  0   0.253   5.8407  -0.2254   -2.9119
 X6M  H35  H  HCH1  0   0.193  14.5127  12.2359  -12.7518
 X6M  H36  H  HCH3  0   0.256  11.0907  -0.8252   -1.2689
 X6M  H37  H  HCH3  0   0.253  11.3990  -0.3763   -2.9397
 X6M  H38  H  HCH3  0   0.249  10.2025   0.5108   -2.0055
 X6M  H39  H  HCR5  0   0.299   8.7055  -4.5695   -2.6973
 X6M  H40  H  HCR6  0   0.260   9.6850   0.8629   -4.4660
 X6M  H41  H  HCR6  0   0.252   8.7984   3.0532   -5.1027
 X6M  H42  H  HCH2  0   0.277   2.1882   2.1049   -5.3468
 X6M  H43  H  HCH2  0   0.260   3.2060   1.3789   -6.5914
 X6M  H44  H  HCH1  0   0.247   1.0086   1.0587   -7.5273
 X6M  H45  H  HCH2  0   0.271   1.2053   3.0521   -9.3228
 X6M  H46  H  HCH2  0   0.257   2.5233   1.8853   -9.1552
 X6M  H47  H  HCR6  0   0.269   4.0107   9.3075   -8.3766
 X6M  H48  H  HCR6  0   0.288   5.8481  10.1894   -7.0227
 X6M  H49  H  HCH3  0   0.236  15.1556  13.7415  -10.8210
 X6M  H50  H  HCH3  0   0.241  16.2480  13.8772  -12.1813
 X6M  H51  H  HCH3  0   0.226  15.0346  15.1310  -11.9037
 X6M  H52  H  HCR6  0   0.254   8.5943  13.1077   -9.5575
 X6M  H53  H  HCR6  0   0.266  10.6196  13.8603  -10.6779
 X6M  H54  H  HCH2  0   0.250  12.9800  12.8729  -10.9948
 X6M  H55  H  HCH2  0   0.208  12.5755  14.3880  -11.8150
 X6M  H56  H  HNH1  0   0.412  11.6439  10.4698  -13.6029
 X6M  H57  H  HNH1  0   0.419   2.4481   9.5011   -9.7394
 X6M  H58  H  HNH1  0   0.403   3.2379   7.0187   -9.9064
 X6M  H59  H  HNH1  0   0.406   4.2266   4.4090   -4.6330
 X6M  H60  H  HOH1  0   0.453  -0.0680   2.6432   -6.1502
 X6M  H1   H  HNR6  0   0.434  13.2019   6.7421  -15.5245
 X6M  O2   O  O     0  -0.474   5.4254   3.0815   -7.2154

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
 X6M  O    C12  double    1.220  0.020  1.220
 X6M  F    C15  single    1.333  0.020  1.333
 X6M  C12  C13  single    1.446  0.020  1.446
 X6M  C12  N3   single    1.382  0.020  1.382
 X6M  C13  C14  double    1.355  0.020  1.355
 X6M  C15  C14  single    1.509  0.020  1.509
 X6M  C15  F1   single    1.334  0.020  1.334
 X6M  C15  F2   single    1.338  0.020  1.338
 X6M  C14  C10  single    1.429  0.020  1.429
 X6M  N3   C11  single    1.345  0.020  1.345
 X6M  C11  C10  double    1.360  0.020  1.360
 X6M  C10  C9   single    1.492  0.020  1.492
 X6M  C2   C1   single    1.524  0.020  1.524
 X6M  C9   O1   double    1.215  0.020  1.215
 X6M  C9   N2   single    1.355  0.020  1.355
 X6M  C    N    single    1.450  0.020  1.450
 X6M  C1   N    single    1.463  0.020  1.463
 X6M  C1   C3   single    1.521  0.020  1.521
 X6M  N2   C8   single    1.401  0.020  1.401
 X6M  N    C4   single    1.463  0.020  1.463
 X6M  C3   N1   single    1.454  0.020  1.454
 X6M  C4   C5   single    1.525  0.020  1.525
 X6M  C4   C6   single    1.523  0.020  1.523
 X6M  N1   C6   single    1.445  0.020  1.445
 X6M  N1   C7   single    1.403  0.020  1.403
 X6M  C8   C7   aromatic  1.406  0.020  1.406
 X6M  C8   C16  aromatic  1.386  0.020  1.386
 X6M  C27  C25  single    1.530  0.020  1.530
 X6M  C7   C51  aromatic  1.391  0.020  1.391
 X6M  C16  C17  aromatic  1.394  0.020  1.394
 X6M  O6   C21  double    1.221  0.020  1.221
 X6M  O5   C23  double    1.221  0.020  1.221
 X6M  C26  C25  single    1.529  0.020  1.529
 X6M  C22  C23  single    1.528  0.020  1.528
 X6M  C22  N4   single    1.437  0.020  1.437
 X6M  C25  C28  single    1.529  0.020  1.529
 X6M  C25  C24  single    1.561  0.020  1.561
 X6M  C21  N4   single    1.350  0.020  1.350
 X6M  C21  C20  single    1.493  0.020  1.493
 X6M  C51  C50  aromatic  1.386  0.020  1.386
 X6M  C17  C50  aromatic  1.393  0.020  1.393
 X6M  C17  C18  single    1.476  0.020  1.476
 X6M  C19  C20  aromatic  1.391  0.020  1.391
 X6M  C19  C18  aromatic  1.392  0.020  1.392
 X6M  C23  N5   single    1.338  0.020  1.338
 X6M  N5   C24  single    1.443  0.020  1.443
 X6M  C20  C47  aromatic  1.393  0.020  1.393
 X6M  C18  C49  aromatic  1.392  0.020  1.392
 X6M  C24  C29  single    1.529  0.020  1.529
 X6M  C47  C48  aromatic  1.383  0.020  1.383
 X6M  C49  C48  aromatic  1.380  0.020  1.380
 X6M  C49  F3   single    1.338  0.020  1.338
 X6M  C29  O4   double    1.227  0.020  1.227
 X6M  C29  N6   single    1.340  0.020  1.340
 X6M  C46  N6   single    1.460  0.020  1.460
 X6M  C46  C45  single    1.519  0.020  1.519
 X6M  N6   C30  single    1.453  0.020  1.453
 X6M  O2   C31  double    1.220  0.020  1.220
 X6M  C45  O3   single    1.409  0.020  1.409
 X6M  C45  C44  single    1.525  0.020  1.525
 X6M  C30  C31  single    1.522  0.020  1.522
 X6M  C30  C44  single    1.532  0.020  1.532
 X6M  C31  N7   single    1.341  0.020  1.341
 X6M  N7   C32  single    1.448  0.020  1.448
 X6M  C32  C33  single    1.525  0.020  1.525
 X6M  C32  C34  single    1.513  0.020  1.513
 X6M  C34  C43  aromatic  1.390  0.020  1.390
 X6M  C34  C35  aromatic  1.391  0.020  1.391
 X6M  C43  C42  aromatic  1.386  0.020  1.386
 X6M  C35  C36  aromatic  1.386  0.020  1.386
 X6M  C42  C37  aromatic  1.395  0.020  1.395
 X6M  C36  C37  aromatic  1.397  0.020  1.397
 X6M  C37  C38  single    1.464  0.020  1.464
 X6M  C38  S    aromatic  1.726  0.020  1.726
 X6M  C38  C39  aromatic  1.371  0.020  1.371
 X6M  S    C41  aromatic  1.712  0.020  1.712
 X6M  C39  C40  single    1.493  0.020  1.493
 X6M  C39  N8   aromatic  1.368  0.020  1.368
 X6M  C41  N8   aromatic  1.292  0.020  1.292
 X6M  C    H2   single    0.970  0.020  1.090
 X6M  C    H3   single    0.970  0.020  1.090
 X6M  C    H4   single    0.970  0.020  1.090
 X6M  C1   H5   single    0.970  0.020  1.090
 X6M  C11  H7   single    0.930  0.020  1.080
 X6M  C13  H8   single    0.930  0.020  1.080
 X6M  C16  H9   single    0.930  0.020  1.080
 X6M  C19  H10  single    0.930  0.020  1.080
 X6M  C2   H11  single    0.970  0.020  1.090
 X6M  C2   H12  single    0.970  0.020  1.090
 X6M  C2   H13  single    0.970  0.020  1.090
 X6M  C22  H14  single    0.970  0.020  1.090
 X6M  C22  H15  single    0.970  0.020  1.090
 X6M  C24  H16  single    0.970  0.020  1.090
 X6M  C26  H17  single    0.970  0.020  1.090
 X6M  C26  H18  single    0.970  0.020  1.090
 X6M  C26  H19  single    0.970  0.020  1.090
 X6M  C27  H20  single    0.970  0.020  1.090
 X6M  C27  H21  single    0.970  0.020  1.090
 X6M  C27  H22  single    0.970  0.020  1.090
 X6M  C28  H23  single    0.970  0.020  1.090
 X6M  C28  H24  single    0.970  0.020  1.090
 X6M  C28  H25  single    0.970  0.020  1.090
 X6M  C3   H26  single    0.970  0.020  1.090
 X6M  C3   H27  single    0.970  0.020  1.090
 X6M  C30  H28  single    0.970  0.020  1.090
 X6M  C32  H29  single    0.970  0.020  1.090
 X6M  C33  H30  single    0.970  0.020  1.090
 X6M  C33  H31  single    0.970  0.020  1.090
 X6M  C33  H32  single    0.970  0.020  1.090
 X6M  C35  H33  single    0.930  0.020  1.080
 X6M  C36  H34  single    0.930  0.020  1.080
 X6M  C4   H35  single    0.970  0.020  1.090
 X6M  C40  H36  single    0.970  0.020  1.090
 X6M  C40  H37  single    0.970  0.020  1.090
 X6M  C40  H38  single    0.970  0.020  1.090
 X6M  C41  H39  single    0.930  0.020  1.080
 X6M  C42  H40  single    0.930  0.020  1.080
 X6M  C43  H41  single    0.930  0.020  1.080
 X6M  C44  H42  single    0.970  0.020  1.090
 X6M  C44  H43  single    0.970  0.020  1.090
 X6M  C45  H44  single    0.970  0.020  1.090
 X6M  C46  H45  single    0.970  0.020  1.090
 X6M  C46  H46  single    0.970  0.020  1.090
 X6M  C47  H47  single    0.930  0.020  1.080
 X6M  C48  H48  single    0.930  0.020  1.080
 X6M  C5   H49  single    0.970  0.020  1.090
 X6M  C5   H50  single    0.970  0.020  1.090
 X6M  C5   H51  single    0.970  0.020  1.090
 X6M  C50  H52  single    0.930  0.020  1.080
 X6M  C51  H53  single    0.930  0.020  1.080
 X6M  C6   H54  single    0.970  0.020  1.090
 X6M  C6   H55  single    0.970  0.020  1.090
 X6M  N2   H56  single    0.860  0.020  1.020
 X6M  N4   H57  single    0.860  0.020  1.020
 X6M  N5   H58  single    0.860  0.020  1.020
 X6M  N7   H59  single    0.860  0.020  1.020
 X6M  O3   H60  single    0.850  0.020  0.980
 X6M  N3   H1   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
 X6M  C4   N    C1   111.74  3.000
 X6M  C4   N    C    111.29  3.000
 X6M  C1   N    C    111.51  3.000
 X6M  H4   C    H3   107.81  3.000
 X6M  H4   C    H2   106.41  3.000
 X6M  H3   C    H2   107.76  3.000
 X6M  H4   C    N    110.85  3.000
 X6M  H3   C    N    112.98  3.000
 X6M  H2   C    N    110.75  3.000
 X6M  H5   C1   C3   107.09  3.000
 X6M  H5   C1   C2   108.34  3.000
 X6M  C3   C1   C2   108.52  3.000
 X6M  H5   C1   N    110.37  3.000
 X6M  C3   C1   N    110.08  3.000
 X6M  C2   C1   N    112.27  3.000
 X6M  C9   C10  C14  123.92  3.000
 X6M  C9   C10  C11  118.98  3.000
 X6M  C14  C10  C11  116.91  3.000
 X6M  H7   C11  N3   115.64  3.000
 X6M  H7   C11  C10  122.47  3.000
 X6M  N3   C11  C10  121.88  3.000
 X6M  N3   C12  C13  113.51  3.000
 X6M  N3   C12  O    121.35  3.000
 X6M  C13  C12  O    125.13  3.000
 X6M  H8   C13  C14  121.93  3.000
 X6M  H8   C13  C12  115.98  3.000
 X6M  C14  C13  C12  122.08  3.000
 X6M  C15  C14  C13  118.50  3.000
 X6M  C15  C14  C10  120.77  3.000
 X6M  C13  C14  C10  120.71  3.000
 X6M  F2   C15  F1   107.82  3.000
 X6M  F2   C15  F    106.54  3.000
 X6M  F1   C15  F    107.10  3.000
 X6M  F2   C15  C14  111.58  3.000
 X6M  F1   C15  C14  111.68  3.000
 X6M  F    C15  C14  111.86  3.000
 X6M  H9   C16  C8   119.60  3.000
 X6M  H9   C16  C17  119.38  3.000
 X6M  C8   C16  C17  120.95  3.000
 X6M  C50  C17  C18  122.50  3.000
 X6M  C18  C17  C16  118.80  3.000
 X6M  C50  C17  C16  118.70  3.000
 X6M  C49  C18  C19  116.56  3.000
 X6M  C49  C18  C17  122.61  3.000
 X6M  C19  C18  C17  120.76  3.000
 X6M  H10  C19  C20  119.22  3.000
 X6M  H10  C19  C18  118.62  3.000
 X6M  C20  C19  C18  122.16  3.000
 X6M  H13  C2   H12  108.26  3.000
 X6M  H13  C2   H11  106.73  3.000
 X6M  H12  C2   H11  108.03  3.000
 X6M  H13  C2   C1   112.91  3.000
 X6M  H12  C2   C1   110.78  3.000
 X6M  H11  C2   C1   109.94  3.000
 X6M  C47  C20  C21  122.67  3.000
 X6M  C47  C20  C19  119.05  3.000
 X6M  C21  C20  C19  118.14  3.000
 X6M  O6   C21  N4   122.16  3.000
 X6M  N4   C21  C20  116.38  3.000
 X6M  O6   C21  C20  121.43  3.000
 X6M  H15  C22  H14  106.83  3.000
 X6M  H15  C22  N4   108.18  3.000
 X6M  H14  C22  N4   111.13  3.000
 X6M  H15  C22  C23  107.69  3.000
 X6M  H14  C22  C23  107.45  3.000
 X6M  N4   C22  C23  115.20  3.000
 X6M  O5   C23  N5   124.94  3.000
 X6M  N5   C23  C22  115.41  3.000
 X6M  O5   C23  C22  119.64  3.000
 X6M  H16  C24  N5   107.75  3.000
 X6M  H16  C24  C29  111.14  3.000
 X6M  N5   C24  C29  105.93  3.000
 X6M  H16  C24  C25  107.30  3.000
 X6M  C29  C24  C25  112.35  3.000
 X6M  N5   C24  C25  112.33  3.000
 X6M  C28  C25  C27  108.24  3.000
 X6M  C28  C25  C26  109.40  3.000
 X6M  C27  C25  C26  108.73  3.000
 X6M  C28  C25  C24  109.86  3.000
 X6M  C26  C25  C24  112.14  3.000
 X6M  C27  C25  C24  108.39  3.000
 X6M  H19  C26  H18  107.07  3.000
 X6M  H19  C26  H17  108.32  3.000
 X6M  H18  C26  H17  107.30  3.000
 X6M  H19  C26  C25  112.00  3.000
 X6M  H18  C26  C25  109.25  3.000
 X6M  H17  C26  C25  112.64  3.000
 X6M  H22  C27  H21  107.20  3.000
 X6M  H22  C27  H20  107.72  3.000
 X6M  H21  C27  H20  108.34  3.000
 X6M  H22  C27  C25  109.53  3.000
 X6M  H21  C27  C25  112.24  3.000
 X6M  H20  C27  C25  111.62  3.000
 X6M  H25  C28  H24  107.30  3.000
 X6M  H25  C28  H23  107.34  3.000
 X6M  H24  C28  H23  108.44  3.000
 X6M  H25  C28  C25  109.65  3.000
 X6M  H24  C28  C25  111.40  3.000
 X6M  H23  C28  C25  112.49  3.000
 X6M  O4   C29  N6   120.96  3.000
 X6M  N6   C29  C24  119.37  3.000
 X6M  O4   C29  C24  119.66  3.000
 X6M  H27  C3   H26  107.15  3.000
 X6M  H27  C3   N1   109.99  3.000
 X6M  H26  C3   N1   110.79  3.000
 X6M  H27  C3   C1   108.82  3.000
 X6M  H26  C3   C1   109.63  3.000
 X6M  N1   C3   C1   110.39  3.000
 X6M  H28  C30  N6   110.12  3.000
 X6M  H28  C30  C44  110.38  3.000
 X6M  N6   C30  C44  103.18  3.000
 X6M  H28  C30  C31  110.02  3.000
 X6M  C44  C30  C31  111.11  3.000
 X6M  N6   C30  C31  111.85  3.000
 X6M  O2   C31  N7   123.27  3.000
 X6M  N7   C31  C30  114.31  3.000
 X6M  O2   C31  C30  122.33  3.000
 X6M  H29  C32  N7   108.19  3.000
 X6M  H29  C32  C34  107.97  3.000
 X6M  N7   C32  C34  112.72  3.000
 X6M  H29  C32  C33  108.26  3.000
 X6M  C34  C32  C33  110.53  3.000
 X6M  N7   C32  C33  109.05  3.000
 X6M  H32  C33  H31  108.56  3.000
 X6M  H32  C33  H30  107.95  3.000
 X6M  H31  C33  H30  108.14  3.000
 X6M  H32  C33  C32  111.12  3.000
 X6M  H31  C33  C32  110.81  3.000
 X6M  H30  C33  C32  110.15  3.000
 X6M  C43  C34  C35  118.45  3.000
 X6M  C35  C34  C32  121.78  3.000
 X6M  C43  C34  C32  119.71  3.000
 X6M  H33  C35  C36  119.12  3.000
 X6M  H33  C35  C34  120.14  3.000
 X6M  C36  C35  C34  120.74  3.000
 X6M  H34  C36  C37  119.90  3.000
 X6M  H34  C36  C35  119.22  3.000
 X6M  C37  C36  C35  120.87  3.000
 X6M  C42  C37  C38  120.62  3.000
 X6M  C38  C37  C36  121.14  3.000
 X6M  C42  C37  C36  118.24  3.000
 X6M  S    C38  C39  109.22  3.000
 X6M  C39  C38  C37  129.66  3.000
 X6M  S    C38  C37  121.12  3.000
 X6M  N8   C39  C40  118.88  3.000
 X6M  N8   C39  C38  114.73  3.000
 X6M  C40  C39  C38  126.38  3.000
 X6M  H35  C4   C6   107.20  3.000
 X6M  H35  C4   C5   108.40  3.000
 X6M  C6   C4   C5   108.32  3.000
 X6M  H35  C4   N    110.22  3.000
 X6M  C6   C4   N    110.31  3.000
 X6M  C5   C4   N    112.23  3.000
 X6M  H38  C40  H37  107.50  3.000
 X6M  H38  C40  H36  108.32  3.000
 X6M  H37  C40  H36  107.35  3.000
 X6M  H38  C40  C39  111.89  3.000
 X6M  H37  C40  C39  111.50  3.000
 X6M  H36  C40  C39  110.12  3.000
 X6M  H39  C41  S    121.10  3.000
 X6M  H39  C41  N8   124.08  3.000
 X6M  S    C41  N8   114.82  3.000
 X6M  H40  C42  C43  119.38  3.000
 X6M  H40  C42  C37  119.99  3.000
 X6M  C43  C42  C37  120.61  3.000
 X6M  H41  C43  C42  119.30  3.000
 X6M  H41  C43  C34  119.61  3.000
 X6M  C42  C43  C34  121.08  3.000
 X6M  H43  C44  H42  107.84  3.000
 X6M  H43  C44  C45  109.36  3.000
 X6M  H42  C44  C45  113.51  3.000
 X6M  H43  C44  C30  110.62  3.000
 X6M  H42  C44  C30  112.44  3.000
 X6M  C45  C44  C30  103.02  3.000
 X6M  H44  C45  O3   111.80  3.000
 X6M  H44  C45  C46  111.07  3.000
 X6M  O3   C45  C46  107.79  3.000
 X6M  H44  C45  C44  111.93  3.000
 X6M  O3   C45  C44  111.99  3.000
 X6M  C46  C45  C44  101.75  3.000
 X6M  H46  C46  H45  108.38  3.000
 X6M  H46  C46  N6   111.42  3.000
 X6M  H45  C46  N6   112.08  3.000
 X6M  H46  C46  C45  109.90  3.000
 X6M  H45  C46  C45  112.02  3.000
 X6M  N6   C46  C45  103.01  3.000
 X6M  H47  C47  C48  118.02  3.000
 X6M  H47  C47  C20  121.71  3.000
 X6M  C48  C47  C20  120.23  3.000
 X6M  H48  C48  C49  120.03  3.000
 X6M  H48  C48  C47  120.86  3.000
 X6M  C49  C48  C47  119.09  3.000
 X6M  F3   C49  C48  117.78  3.000
 X6M  F3   C49  C18  119.30  3.000
 X6M  C48  C49  C18  122.89  3.000
 X6M  H51  C5   H50  108.31  3.000
 X6M  H51  C5   H49  108.05  3.000
 X6M  H50  C5   H49  106.87  3.000
 X6M  H51  C5   C4   110.81  3.000
 X6M  H50  C5   C4   112.82  3.000
 X6M  H49  C5   C4   109.80  3.000
 X6M  H52  C50  C51  118.84  3.000
 X6M  H52  C50  C17  120.69  3.000
 X6M  C51  C50  C17  120.45  3.000
 X6M  H53  C51  C7   119.58  3.000
 X6M  H53  C51  C50  119.12  3.000
 X6M  C7   C51  C50  121.29  3.000
 X6M  H55  C6   H54  107.61  3.000
 X6M  H55  C6   N1   112.31  3.000
 X6M  H54  C6   N1   109.23  3.000
 X6M  H55  C6   C4   108.92  3.000
 X6M  H54  C6   C4   108.75  3.000
 X6M  N1   C6   C4   109.93  3.000
 X6M  N1   C7   C8   118.15  3.000
 X6M  C8   C7   C51  118.21  3.000
 X6M  N1   C7   C51  123.59  3.000
 X6M  N2   C8   C7   117.34  3.000
 X6M  C7   C8   C16  120.39  3.000
 X6M  N2   C8   C16  122.19  3.000
 X6M  O1   C9   N2   124.50  3.000
 X6M  N2   C9   C10  113.65  3.000
 X6M  O1   C9   C10  121.84  3.000
 X6M  C7   N1   C6   117.73  3.000
 X6M  C7   N1   C3   116.19  3.000
 X6M  C6   N1   C3   110.00  3.000
 X6M  H56  N2   C9   117.90  3.000
 X6M  H56  N2   C8   114.14  3.000
 X6M  C9   N2   C8   125.75  3.000
 X6M  H1   N3   C12  116.88  3.000
 X6M  H1   N3   C11  118.24  3.000
 X6M  C12  N3   C11  124.87  3.000
 X6M  H57  N4   C22  117.76  3.000
 X6M  H57  N4   C21  120.20  3.000
 X6M  C22  N4   C21  122.04  3.000
 X6M  H58  N5   C24  115.70  3.000
 X6M  H58  N5   C23  118.53  3.000
 X6M  C24  N5   C23  125.58  3.000
 X6M  C46  N6   C30  112.03  3.000
 X6M  C30  N6   C29  119.06  3.000
 X6M  C46  N6   C29  128.48  3.000
 X6M  H59  N7   C32  118.17  3.000
 X6M  H59  N7   C31  119.11  3.000
 X6M  C32  N7   C31  122.72  3.000
 X6M  C41  N8   C39  111.72  3.000
 X6M  H60  O3   C45  108.46  3.000
 X6M  C41  S    C38   89.50  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
 X6M  CONST_01   C51  C7   C8   C16     0.00   0.0  0
 X6M  CONST_02   C51  C50  C17  C16     0.00   0.0  0
 X6M  CONST_05   C7   C8   C16  C17     0.00   0.0  0
 X6M  CONST_06   C7   C51  C50  C17     0.00   0.0  0
 X6M  CONST_07   C20  C19  C18  C17   180.00   0.0  0
 X6M  CONST_08   C48  C49  C18  C17   180.00   0.0  0
 X6M  CONST_09   C8   C16  C17  C18   180.00   0.0  0
 X6M  CONST_10   C51  C50  C17  C18   180.00   0.0  0
 X6M  CONST_11   C47  C20  C19  C18     0.00   0.0  0
 X6M  CONST_12   C47  C48  C49  C18     0.00   0.0  0
 X6M  CONST_13   C48  C47  C20  C19     0.00   0.0  0
 X6M  CONST_15   C48  C49  C18  C19     0.00   0.0  0
 X6M  CONST_16   C49  C18  C19  C20     0.00   0.0  0
 X6M  CONST_17   C49  C48  C47  C20     0.00   0.0  0
 X6M  CONST_18   C37  C42  C43  C34     0.00   0.0  0
 X6M  CONST_19   C37  C36  C35  C34     0.00   0.0  0
 X6M  CONST_20   C42  C43  C34  C35     0.00   0.0  0
 X6M  CONST_21   C42  C37  C36  C35     0.00   0.0  0
 X6M  CONST_22   C38  C37  C36  C35   180.00   0.0  0
 X6M  CONST_23   C43  C34  C35  C36     0.00   0.0  0
 X6M  CONST_24   C43  C42  C37  C36     0.00   0.0  0
 X6M  CONST_27   C41  S    C38  C37   180.00   0.0  0
 X6M  CONST_28   N8   C39  C38  C37   180.00   0.0  0
 X6M  CONST_29   C43  C42  C37  C38   180.00   0.0  0
 X6M  CONST_30   N8   C41  S    C38     0.00   0.0  0
 X6M  CONST_31   C41  N8   C39  C38     0.00   0.0  0
 X6M  CONST_33   C41  S    C38  C39     0.00   0.0  0
 X6M  CONST_34   S    C41  N8   C39     0.00   0.0  0
 X6M  CONST_37   C8   C7   C51  C50     0.00   0.0  0
 X6M  CONST_38   C8   C16  C17  C50     0.00   0.0  0
 X6M  CONST_39   S    C38  C39  N8      0.00   0.0  0
 X6M  CONST_40   N1   C7   C8   C16   180.00   0.0  0
 X6M  CONST_41   N1   C7   C51  C50   180.00   0.0  0
 X6M  CONST_42   C13  C12  N3   C11     0.00   0.0  0
 X6M  CONST_43   N2   C8   C16  C17   180.00   0.0  0
 X6M  CONST_44   F3   C49  C18  C17     0.00   0.0  0
 X6M  CONST_45   C21  C20  C19  C18   180.00   0.0  0
 X6M  CONST_46   F3   C49  C18  C19   180.00   0.0  0
 X6M  CONST_47   C48  C47  C20  C21   180.00   0.0  0
 X6M  CONST_48   C42  C43  C34  C32   180.00   0.0  0
 X6M  CONST_49   C36  C35  C34  C32   180.00   0.0  0
 X6M  CONST_50   C40  C39  C38  C37     0.00   0.0  0
 X6M  CONST_51   S    C38  C39  C40   180.00   0.0  0
 X6M  CONST_52   C41  N8   C39  C40   180.00   0.0  0
 X6M  CONST_53   F3   C49  C48  C47   180.00   0.0  0
 X6M  CONST_54   N2   C8   C7   C51   180.00   0.0  0
 X6M  CONST_55   N2   C8   C7   N1      0.00   0.0  0
 X6M  CONST_56   C11  N3   C12  O     180.00   0.0  0
 X6M  CONST_57   H52  C50  C17  C16   180.00   0.0  0
 X6M  CONST_58   H53  C51  C50  C17   180.00   0.0  0
 X6M  CONST_59   H10  C19  C18  C17     0.00   0.0  0
 X6M  CONST_60   H9   C16  C17  C18     0.00   0.0  0
 X6M  CONST_61   H52  C50  C17  C18     0.00   0.0  0
 X6M  CONST_62   H48  C48  C49  C18   180.00   0.0  0
 X6M  CONST_63   H47  C47  C20  C19   180.00   0.0  0
 X6M  CONST_64   H48  C48  C47  C20   180.00   0.0  0
 X6M  CONST_65   H40  C42  C43  C34   180.00   0.0  0
 X6M  CONST_66   H34  C36  C35  C34   180.00   0.0  0
 X6M  CONST_67   H41  C43  C34  C35   180.00   0.0  0
 X6M  CONST_68   H40  C42  C37  C36   180.00   0.0  0
 X6M  CONST_69   H41  C43  C42  C37   180.00   0.0  0
 X6M  CONST_70   H33  C35  C36  C37   180.00   0.0  0
 X6M  CONST_71   H40  C42  C37  C38     0.00   0.0  0
 X6M  CONST_72   H34  C36  C37  C38     0.00   0.0  0
 X6M  CONST_73   H39  C41  S    C38   180.00   0.0  0
 X6M  CONST_74   H39  C41  N8   C39   180.00   0.0  0
 X6M  CONST_75   H34  C36  C37  C42   180.00   0.0  0
 X6M  CONST_76   H33  C35  C34  C43   180.00   0.0  0
 X6M  CONST_77   H10  C19  C20  C47   180.00   0.0  0
 X6M  CONST_78   H10  C19  C18  C49   180.00   0.0  0
 X6M  CONST_79   H47  C47  C48  C49   180.00   0.0  0
 X6M  CONST_80   H9   C16  C17  C50   180.00   0.0  0
 X6M  CONST_81   H9   C16  C8   C7    180.00   0.0  0
 X6M  CONST_82   H52  C50  C51  C7    180.00   0.0  0
 X6M  CONST_83   H53  C51  C7   C8    180.00   0.0  0
 X6M  CONST_84   H53  C51  C7   N1      0.00   0.0  0
 X6M  CONST_85   H1   N3   C12  C13   180.00   0.0  0
 X6M  CONST_86   C8   N2   C9   C10   180.00   0.0  0
 X6M  CONST_87   C46  N6   C29  C24     0.00   0.0  0
 X6M  CONST_88   C30  N6   C29  C24   180.00   0.0  0
 X6M  CONST_89   O4   C29  N6   C30     0.00   0.0  0
 X6M  CONST_90   O4   C29  N6   C46   180.00   0.0  0
 X6M  CONST_95   H1   N3   C12  O       0.00   0.0  0
 X6M  CONST_96   C22  N4   C21  C20   180.00   0.0  0
 X6M  CONST_97   C32  N7   C31  C30   180.00   0.0  0
 X6M  CONST_98   O1   C9   N2   C8      0.00   0.0  0
 X6M  CONST_100  H57  N4   C21  C20     0.00   0.0  0
 X6M  CONST_101  H59  N7   C31  C30     0.00   0.0  0
 X6M  CONST_102  C24  N5   C23  C22   180.00   0.0  0
 X6M  CONST_103  O6   C21  N4   C22     0.00   0.0  0
 X6M  CONST_104  O5   C23  N5   C24     0.00   0.0  0
 X6M  CONST_105  O2   C31  N7   C32     0.00   0.0  0
 X6M  CONST_106  H58  N5   C23  C22     0.00   0.0  0
 X6M  CONST_107  H56  N2   C9   O1    180.00   0.0  0
 X6M  CONST_108  H59  N7   C31  O2    180.00   0.0  0
 X6M  CONST_109  H58  N5   C23  O5    180.00   0.0  0
 X6M  CONST_110  H57  N4   C21  O6    180.00   0.0  0
 X6M  Var_01     C6   N1   C3   C1     60.29  30.0  1
 X6M  Var_02     C7   N1   C3   C1   -162.75  30.0  1
 X6M  Var_03     C12  C13  C14  C10     0.99  30.0  1
 X6M  Var_04     C12  N3   C11  C10     0.05  30.0  1
 X6M  Var_05     C13  C14  C10  C11     0.68  30.0  1
 X6M  Var_06     N3   C12  C13  C14    -2.02  30.0  1
 X6M  Var_07     N3   C11  C10  C14    -1.22  30.0  1
 X6M  Var_08     C4   C6   N1   C3    -60.35  30.0  1
 X6M  Var_09     C8   C7   N1   C3     77.16  30.0  2
 X6M  Var_10     C51  C7   N1   C3   -105.15  30.0  2
 X6M  Var_11     C45  C46  N6   C30    18.28  30.0  1
 X6M  Var_12     C7   N1   C6   C4    163.43  30.0  1
 X6M  Var_13     C6   N1   C7   C51    28.42  30.0  3
 X6M  Var_14     C8   C7   N1   C6   -149.27  30.0  2
 X6M  Var_15     C14  C13  C12  O     178.56  30.0  1
 X6M  Var_16     C15  C14  C10  C11  -177.42  30.0  1
 X6M  Var_17     C15  C14  C13  C12   179.14  30.0  1
 X6M  Var_18     C9   C10  C14  C13  -174.24  30.0  1
 X6M  Var_19     C45  C46  N6   C29  -154.07  30.0  1
 X6M  Var_20     N3   C11  C10  C9    173.96  30.0  1
 X6M  Var_21     H8   C13  C14  C10  -178.36  30.0  1
 X6M  Var_22     H1   N3   C11  C10  -178.89  30.0  1
 X6M  Var_23     H7   C11  N3   C12   178.64  30.0  1
 X6M  Var_24     H7   C11  C10  C14  -179.71  30.0  1
 X6M  Var_25     H54  C6   N1   C3   -179.60  30.0  1
 X6M  Var_26     H55  C6   N1   C3     61.09  30.0  1
 X6M  Var_27     H45  C46  N6   C30   138.87  30.0  1
 X6M  Var_28     H46  C46  N6   C30   -99.49  30.0  1
 X6M  Var_29     H26  C3   N1   C6    -61.34  30.0  1
 X6M  Var_30     H27  C3   N1   C6   -179.61  30.0  1
 X6M  Var_31     H26  C3   N1   C7     75.62  30.0  1
 X6M  Var_32     H27  C3   N1   C7    -42.65  30.0  1
 X6M  Var_33     H54  C6   N1   C7     44.18  30.0  1
 X6M  Var_34     H55  C6   N1   C7    -75.13  30.0  1
 X6M  Var_35     H8   C13  C12  N3    177.37  30.0  1
 X6M  Var_36     F    C15  C14  C10   156.88  30.0  2
 X6M  Var_37     F1   C15  C14  C10   -83.10  30.0  2
 X6M  Var_38     F2   C15  C14  C10    37.65  30.0  2
 X6M  Var_39     O1   C9   C10  C11  -124.29  30.0  2
 X6M  Var_40     N2   C9   C10  C11    54.54  30.0  2
 X6M  Var_41     F    C15  C14  C13   -21.26  30.0  2
 X6M  Var_42     F1   C15  C14  C13    98.76  30.0  2
 X6M  Var_43     F2   C15  C14  C13  -140.50  30.0  2
 X6M  Var_44     O1   C9   C10  C14    50.52  30.0  2
 X6M  Var_45     N2   C9   C10  C14  -130.65  30.0  2
 X6M  Var_46     C9   C10  C14  C15     7.66  30.0  1
 X6M  Var_47     O6   C21  C20  C19    21.18  30.0  2
 X6M  Var_48     N4   C21  C20  C19  -160.78  30.0  2
 X6M  Var_49     O6   C21  C20  C47  -154.62  30.0  2
 X6M  Var_50     N4   C21  C20  C47    23.41  30.0  2
 X6M  Var_51     H8   C13  C12  O      -2.05  30.0  1
 X6M  Var_52     H2   C    N    C1    176.14  30.0  3
 X6M  Var_53     H3   C    N    C1    -62.87  30.0  3
 X6M  Var_54     H4   C    N    C1     58.26  30.0  3
 X6M  Var_55     H8   C13  C14  C15    -0.22  30.0  1
 X6M  Var_56     H45  C46  N6   C29   -33.48  30.0  1
 X6M  Var_57     H46  C46  N6   C29    88.16  30.0  1
 X6M  Var_58     H36  C40  C39  C38   144.62  30.0  2
 X6M  Var_59     H37  C40  C39  C38   -96.33  30.0  2
 X6M  Var_60     H38  C40  C39  C38    24.10  30.0  2
 X6M  Var_61     H2   C    N    C4    -58.35  30.0  3
 X6M  Var_62     H3   C    N    C4     62.64  30.0  3
 X6M  Var_63     H4   C    N    C4   -176.22  30.0  3
 X6M  Var_64     H7   C11  C10  C9     -4.54  30.0  1
 X6M  Var_65     H36  C40  C39  N8    -34.03  30.0  2
 X6M  Var_66     H37  C40  C39  N8     85.02  30.0  2
 X6M  Var_67     H38  C40  C39  N8   -154.56  30.0  2
 X6M  Var_68     C23  C22  N4   C21    75.25  30.0  1
 X6M  Var_69     O5   C23  C22  N4   -172.50  30.0  3
 X6M  Var_70     N5   C23  C22  N4      8.18  30.0  3
 X6M  Var_71     H14  C22  N4   C21   -47.25  30.0  1
 X6M  Var_72     H15  C22  N4   C21  -164.22  30.0  1
 X6M  Var_73     H57  N4   C22  C23  -105.24  30.0  3
 X6M  Var_74     H20  C27  C25  C24   -55.78  30.0  3
 X6M  Var_75     H21  C27  C25  C24    66.07  30.0  3
 X6M  Var_76     H22  C27  C25  C24  -174.99  30.0  3
 X6M  Var_77     H17  C26  C25  C24    66.44  30.0  3
 X6M  Var_78     H18  C26  C25  C24  -174.42  30.0  3
 X6M  Var_79     H19  C26  C25  C24   -55.97  30.0  3
 X6M  Var_80     H23  C28  C25  C24   -62.87  30.0  3
 X6M  Var_81     H24  C28  C25  C24    59.13  30.0  3
 X6M  Var_82     H25  C28  C25  C24   177.77  30.0  3
 X6M  Var_83     H20  C27  C25  C26  -177.92  30.0  3
 X6M  Var_84     H21  C27  C25  C26   -56.08  30.0  3
 X6M  Var_85     H22  C27  C25  C26    62.86  30.0  3
 X6M  Var_86     H23  C28  C25  C26    60.63  30.0  3
 X6M  Var_87     H24  C28  C25  C26  -177.37  30.0  3
 X6M  Var_88     H25  C28  C25  C26   -58.73  30.0  3
 X6M  Var_89     H17  C26  C25  C27  -173.73  30.0  3
 X6M  Var_90     H18  C26  C25  C27   -54.59  30.0  3
 X6M  Var_91     H19  C26  C25  C27    63.87  30.0  3
 X6M  Var_92     H23  C28  C25  C27   178.96  30.0  3
 X6M  Var_93     H24  C28  C25  C27   -59.04  30.0  3
 X6M  Var_94     H25  C28  C25  C27    59.60  30.0  3
 X6M  Var_95     H20  C27  C25  C28    63.33  30.0  3
 X6M  Var_96     H21  C27  C25  C28  -174.83  30.0  3
 X6M  Var_97     H22  C27  C25  C28   -55.89  30.0  3
 X6M  Var_98     H17  C26  C25  C28   -55.71  30.0  3
 X6M  Var_99     H18  C26  C25  C28    63.43  30.0  3
 X6M  Var_100    H19  C26  C25  C28  -178.11  30.0  3
 X6M  Var_101    H14  C22  C23  N5    132.62  30.0  1
 X6M  Var_102    H15  C22  C23  N5   -112.62  30.0  1
 X6M  Var_103    H14  C22  C23  O5    -48.06  30.0  1
 X6M  Var_104    H15  C22  C23  O5     66.70  30.0  1

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
 X6M  chir_01  C1   C2   N    C3   negativ
 X6M  chir_02  C24  C25  N5   C29  positiv
 X6M  chir_03  C30  N6   C31  C44  positiv
 X6M  chir_04  C32  N7   C33  C34  negativ
 X6M  chir_05  C4   N    C5   C6   negativ
 X6M  chir_06  C45  C46  O3   C44  positiv

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
 X6M  plan-1   C37  0.020
 X6M  plan-1   C38  0.020
 X6M  plan-1   C39  0.020
 X6M  plan-1   C40  0.020
 X6M  plan-1   C41  0.020
 X6M  plan-1   N8   0.020
 X6M  plan-1   S    0.020
 X6M  plan-1   H39  0.020
 X6M  plan-2   C20  0.020
 X6M  plan-2   C21  0.020
 X6M  plan-2   C22  0.020
 X6M  plan-2   N4   0.020
 X6M  plan-2   O6   0.020
 X6M  plan-2   H57  0.020
 X6M  plan-3   C22  0.020
 X6M  plan-3   C23  0.020
 X6M  plan-3   C24  0.020
 X6M  plan-3   N5   0.020
 X6M  plan-3   O5   0.020
 X6M  plan-3   H58  0.020
 X6M  plan-4   C24  0.020
 X6M  plan-4   C29  0.020
 X6M  plan-4   C30  0.020
 X6M  plan-4   C46  0.020
 X6M  plan-4   N6   0.020
 X6M  plan-4   O4   0.020
 X6M  plan-5   O    0.020
 X6M  plan-5   C11  0.020
 X6M  plan-5   C12  0.020
 X6M  plan-5   C13  0.020
 X6M  plan-5   N3   0.020
 X6M  plan-5   H1   0.020
 X6M  plan-6   C17  0.020
 X6M  plan-6   C18  0.020
 X6M  plan-6   C19  0.020
 X6M  plan-6   C20  0.020
 X6M  plan-6   C21  0.020
 X6M  plan-6   C47  0.020
 X6M  plan-6   C48  0.020
 X6M  plan-6   C49  0.020
 X6M  plan-6   F3   0.020
 X6M  plan-6   H10  0.020
 X6M  plan-6   H47  0.020
 X6M  plan-6   H48  0.020
 X6M  plan-7   C32  0.020
 X6M  plan-7   C34  0.020
 X6M  plan-7   C35  0.020
 X6M  plan-7   C36  0.020
 X6M  plan-7   C37  0.020
 X6M  plan-7   C38  0.020
 X6M  plan-7   C42  0.020
 X6M  plan-7   C43  0.020
 X6M  plan-7   H33  0.020
 X6M  plan-7   H34  0.020
 X6M  plan-7   H40  0.020
 X6M  plan-7   H41  0.020
 X6M  plan-8   C16  0.020
 X6M  plan-8   C17  0.020
 X6M  plan-8   C18  0.020
 X6M  plan-8   C50  0.020
 X6M  plan-8   C51  0.020
 X6M  plan-8   C7   0.020
 X6M  plan-8   C8   0.020
 X6M  plan-8   N1   0.020
 X6M  plan-8   N2   0.020
 X6M  plan-8   H9   0.020
 X6M  plan-8   H52  0.020
 X6M  plan-8   H53  0.020
 X6M  plan-9   C30  0.020
 X6M  plan-9   C31  0.020
 X6M  plan-9   C32  0.020
 X6M  plan-9   N7   0.020
 X6M  plan-9   H59  0.020
 X6M  plan-9   O2   0.020
 X6M  plan-10  C10  0.020
 X6M  plan-10  C8   0.020
 X6M  plan-10  C9   0.020
 X6M  plan-10  N2   0.020
 X6M  plan-10  O1   0.020
 X6M  plan-10  H56  0.020

