# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 16:00:41 2022
#   Inital geometry file: a 306 line input string
#   Ligand name: (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC\C=C/C(=O)NCCCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O
#
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
 WGR  WGR  "dideoxymycobactin-838"
  ligand  135  60  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WGR
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
 WGR  N    N  NH1   0  -0.639  17.1360   9.6249   -2.2708
 WGR  C    C  CH3   0  -0.665  14.3936  16.5311   -9.6564
 WGR  O    O  O     0  -0.493  17.2106   9.5700   -4.5227
 WGR  C1   C  CH2   0  -0.424  14.4440  15.4672  -10.7448
 WGR  C10  C  CH2   0  -0.418  21.8161  15.0118  -11.5587
 WGR  C11  C  CH2   0  -0.420  21.8901  14.7393  -10.0582
 WGR  C12  C  CH2   0  -0.414  21.0729  13.5372   -9.5979
 WGR  C13  C  CH2   0  -0.408  21.2124  13.2589   -8.1060
 WGR  C14  C  CH2   0  -0.411  20.4704  12.0073   -7.6539
 WGR  C15  C  CH2   0  -0.421  20.6055  11.7435   -6.1599
 WGR  C16  C  CH2   0  -0.496  19.9069  10.4552   -5.7208
 WGR  C17  C  C1    0  -0.138  20.1226  10.1906   -4.2679
 WGR  C18  C  C1    0  -0.393  19.2537   9.8805   -3.3025
 WGR  C19  C  C     0   0.530  17.7913   9.6794   -3.4482
 WGR  C2   C  CH2   0  -0.412  14.5989  16.0286  -12.1553
 WGR  C20  C  CH2   0  -0.294  15.7128   9.3964   -2.1668
 WGR  C21  C  CH2   0  -0.455  15.3126   7.9258   -2.2509
 WGR  C22  C  CH2   0  -0.428  15.8934   7.0878   -1.1188
 WGR  C23  C  CH2   0  -0.453  15.6446   5.5849   -1.2100
 WGR  C24  C  CH1   0  -0.178  14.1749   5.1727   -1.1429
 WGR  C25  C  C     0   0.569  13.1294   3.2541   -0.0140
 WGR  C26  C  CR5   0  -0.084  13.1827   1.7355    0.1941
 WGR  C27  C  CH3   0  -0.665  11.9056   1.1247   -0.3728
 WGR  C28  C  CH2   0  -0.189  13.3791   1.4066    1.6952
 WGR  C29  C  CR5   0   0.641  15.1115   0.6890    0.5002
 WGR  C3   C  CH2   0  -0.423  15.8835  16.8210  -12.3745
 WGR  C30  C  CR6   0  -0.173  16.3896   0.0414    0.2625
 WGR  C31  C  CR16  0  -0.272  17.1827  -0.4079    1.3233
 WGR  C32  C  CR16  0  -0.271  18.3956  -1.0221    1.0894
 WGR  C33  C  CR16  0  -0.231  18.8282  -1.1941   -0.2247
 WGR  C34  C  CR16  0  -0.342  18.0611  -0.7610   -1.2884
 WGR  C35  C  CR6   0   0.365  16.8317  -0.1368   -1.0646
 WGR  C36  C  C     0   0.602  13.4469   5.3732   -2.4687
 WGR  C37  C  CH1   0   0.013  11.4350   6.1684   -3.4642
 WGR  C38  C  CH3   0  -0.680  11.8113   7.4433   -4.1933
 WGR  C39  C  CH2   0  -0.603  10.0194   6.2095   -2.9327
 WGR  C4   C  CH2   0  -0.426  16.1057  17.1799  -13.8393
 WGR  C40  C  C     0   0.573   9.5866   4.9116   -2.2762
 WGR  C41  C  CH1   0  -0.176   7.8536   3.9117   -0.8618
 WGR  C42  C  CH2   0  -0.459   8.5257   3.4454    0.4438
 WGR  C43  C  CH2   0  -0.454   8.2463   1.9891    0.7942
 WGR  C44  C  CH2   0  -0.425   6.7903   1.6477    1.0800
 WGR  C45  C  CH2   0  -0.316   5.8518   1.9500   -0.0803
 WGR  C46  C  C     0   0.530   6.4080   4.3319   -0.6075
 WGR  C5   C  CH2   0  -0.422  17.2989  18.1011  -14.0885
 WGR  C6   C  CH2   0  -0.435  18.6285  17.6092  -13.5210
 WGR  C7   C  CH2   0  -0.424  19.0708  16.2534  -14.0587
 WGR  C8   C  CH2   0  -0.415  20.4313  15.7968  -13.5378
 WGR  C9   C  CH2   0  -0.421  20.4565  15.5047  -12.0405
 WGR  N1   N  NH1   0  -0.638  14.0673   3.7637   -0.8210
 WGR  N2   N  N     0  -0.574  14.3560   1.1432   -0.4256
 WGR  N3   N  NH1   0  -0.654   8.5277   5.0345   -1.4616
 WGR  N4   N  NH1   0  -0.614   5.5588   3.3620   -0.2508
 WGR  O1   O  O     0  -0.477  12.2683   3.9146    0.5462
 WGR  O2   O  O     0  -0.459  14.6883   0.8212    1.7532
 WGR  O3   O  OH1   0  -0.626  16.1253   0.2581   -2.1211
 WGR  O4   O  O     0  -0.438  13.8748   4.9673   -3.5193
 WGR  O5   O  O2    0  -0.454  12.2865   5.9842   -2.3128
 WGR  O6   O  O     0  -0.492  10.1358   3.8431   -2.5052
 WGR  H1   H  HNH1  0   0.402  17.6636   9.7036   -1.4172
 WGR  H2   H  HCH3  0   0.225  14.2241  16.0845   -8.6759
 WGR  H3   H  HCH3  0   0.220  15.3235  17.0978   -9.5985
 WGR  H4   H  HCH3  0   0.213  13.5854  17.2427   -9.8385
 WGR  H5   H  HCH2  0   0.217  13.5316  14.8661  -10.7009
 WGR  H6   H  HCH2  0   0.208  15.2692  14.7770  -10.5422
 WGR  H7   H  HCH2  0   0.204  22.0900  14.1016  -12.1042
 WGR  H8   H  HCH2  0   0.214  22.5712  15.7594  -11.8220
 WGR  H9   H  HCH2  0   0.214  22.9359  14.5764   -9.7788
 WGR  H10  H  HCH2  0   0.205  21.5686  15.6326   -9.5107
 WGR  H11  H  HCH2  0   0.212  20.0152  13.6843   -9.8369
 WGR  H12  H  HCH2  0   0.204  21.3907  12.6527  -10.1618
 WGR  H13  H  HCH2  0   0.206  22.2737  13.1571   -7.8539
 WGR  H14  H  HCH2  0   0.207  20.8491  14.1235   -7.5398
 WGR  H15  H  HCH2  0   0.210  19.4103  12.0951   -7.9146
 WGR  H16  H  HCH2  0   0.209  20.8489  11.1423   -8.2096
 WGR  H17  H  HCH2  0   0.215  21.6665  11.6899   -5.8942
 WGR  H18  H  HCH2  0   0.220  20.1932  12.5893   -5.6009
 WGR  H19  H  HCH2  0   0.250  18.8497  10.4886   -5.9721
 WGR  H20  H  HCH2  0   0.238  20.3382   9.6184   -6.2837
 WGR  H21  H  H     0   0.248  21.1586  10.2858   -3.9508
 WGR  H22  H  H     0   0.255  19.6494   9.7646   -2.2988
 WGR  H23  H  HCH2  0   0.205  13.7374  16.6621  -12.3935
 WGR  H24  H  HCH2  0   0.212  14.5687  15.1977  -12.8679
 WGR  H25  H  HCH2  0   0.246  15.3867   9.8121   -1.2122
 WGR  H26  H  HCH2  0   0.249  15.2027   9.9608   -2.9482
 WGR  H27  H  HCH2  0   0.232  14.2201   7.8981   -2.2233
 WGR  H28  H  HCH2  0   0.229  15.6133   7.5202   -3.2207
 WGR  H29  H  HCH2  0   0.235  16.9763   7.2325   -1.0848
 WGR  H30  H  HCH2  0   0.223  15.5061   7.4573   -0.1635
 WGR  H31  H  HCH2  0   0.239  16.1034   5.1779   -2.1153
 WGR  H32  H  HCH2  0   0.255  16.1493   5.1083   -0.3667
 WGR  H33  H  HCH1  0   0.278  13.6730   5.7367   -0.3556
 WGR  H34  H  HCH3  0   0.248  11.9353   0.0411   -0.2619
 WGR  H35  H  HCH3  0   0.259  11.0304   1.4969    0.1570
 WGR  H36  H  HCH3  0   0.249  11.7942   1.3606   -1.4309
 WGR  H37  H  HCH2  0   0.267  13.3528   2.2752    2.3511
 WGR  H38  H  HCH2  0   0.263  12.6549   0.6721    2.0516
 WGR  H39  H  HCH2  0   0.209  16.7304  16.2327  -12.0042
 WGR  H40  H  HCH2  0   0.211  15.8682  17.7375  -11.7756
 WGR  H41  H  HCR6  0   0.266  16.8413  -0.2709    2.3407
 WGR  H42  H  HCR6  0   0.259  19.0016  -1.3653    1.9162
 WGR  H43  H  HCR6  0   0.265  19.7778  -1.6752   -0.4206
 WGR  H44  H  HCR6  0   0.267  18.4019  -0.8993   -2.3066
 WGR  H45  H  HCH1  0   0.250  11.5506   5.3134   -4.1315
 WGR  H46  H  HCH3  0   0.249  12.8302   7.3988   -4.5762
 WGR  H47  H  HCH3  0   0.246  11.1436   7.5859   -5.0430
 WGR  H48  H  HCH3  0   0.234  11.7215   8.3149   -3.5437
 WGR  H49  H  HCH2  0   0.289   9.3447   6.3968   -3.7738
 WGR  H50  H  HCH2  0   0.269   9.8888   7.0516   -2.2472
 WGR  H51  H  HCH2  0   0.216  15.2057  17.6669  -14.2288
 WGR  H52  H  HCH2  0   0.210  16.2140  16.2567  -14.4177
 WGR  H53  H  HCH1  0   0.273   7.8665   3.0780   -1.5730
 WGR  H54  H  HCH2  0   0.265   9.6026   3.5655    0.3210
 WGR  H55  H  HCH2  0   0.234   8.2361   4.1055    1.2670
 WGR  H56  H  HCH2  0   0.225   8.6000   1.3596   -0.0297
 WGR  H57  H  HCH2  0   0.241   8.8517   1.7198    1.6628
 WGR  H58  H  HCH2  0   0.229   6.4395   2.1785    1.9696
 WGR  H59  H  HCH2  0   0.239   6.7186   0.5806    1.3035
 WGR  H60  H  HCH2  0   0.271   4.8925   1.4634    0.0865
 WGR  H61  H  HCH2  0   0.245   6.2505   1.5301   -1.0091
 WGR  H62  H  HCH2  0   0.213  17.0804  19.0842  -13.6595
 WGR  H63  H  HCH2  0   0.212  17.4043  18.2583  -15.1668
 WGR  H64  H  HCH2  0   0.217  18.5656  17.5768  -12.4301
 WGR  H65  H  HCH2  0   0.215  19.4023  18.3492  -13.7506
 WGR  H66  H  HCH2  0   0.213  19.1012  16.3010  -15.1523
 WGR  H67  H  HCH2  0   0.211  18.3251  15.4904  -13.8117
 WGR  H68  H  HCH2  0   0.214  20.7329  14.8926  -14.0762
 WGR  H69  H  HCH2  0   0.203  21.1867  16.5546  -13.7741
 WGR  H70  H  HCH2  0   0.210  20.1899  16.4048  -11.4778
 WGR  H71  H  HCH2  0   0.210  19.6809  14.7658  -11.8129
 WGR  H72  H  HNH1  0   0.415  14.7181   3.1241   -1.2550
 WGR  H73  H  HNH1  0   0.399   8.0875   5.9360   -1.3472
 WGR  H74  H  HNH1  0   0.398   4.6223   3.6653   -0.0295
 WGR  H75  H  HOH1  0   0.476  15.2841   0.6740   -1.8071
 WGR  O7   O  O     0  -0.486   6.0641   5.5037   -0.6998

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
 WGR  C8   C7   single    1.527  0.020  1.527
 WGR  C8   C9   single    1.526  0.020  1.526
 WGR  C10  C9   single    1.524  0.020  1.524
 WGR  C10  C11  single    1.527  0.020  1.527
 WGR  C7   C6   single    1.524  0.020  1.524
 WGR  C11  C12  single    1.525  0.020  1.525
 WGR  C6   C5   single    1.527  0.020  1.527
 WGR  C12  C13  single    1.524  0.020  1.524
 WGR  C5   C4   single    1.528  0.020  1.528
 WGR  C13  C14  single    1.524  0.020  1.524
 WGR  C4   C3   single    1.524  0.020  1.524
 WGR  C14  C15  single    1.523  0.020  1.523
 WGR  C3   C2   single    1.525  0.020  1.525
 WGR  C15  C16  single    1.530  0.020  1.530
 WGR  C2   C1   single    1.526  0.020  1.526
 WGR  C16  C17  single    1.492  0.020  1.492
 WGR  O6   C40  double    1.223  0.020  1.223
 WGR  C1   C    single    1.523  0.020  1.523
 WGR  C40  C39  single    1.518  0.020  1.518
 WGR  C40  N3   single    1.342  0.020  1.342
 WGR  C39  C37  single    1.513  0.020  1.513
 WGR  O    C19  double    1.226  0.020  1.226
 WGR  C38  C37  single    1.516  0.020  1.516
 WGR  C17  C18  double    1.335  0.020  1.335
 WGR  N3   C41  single    1.440  0.020  1.440
 WGR  C37  O5   single    1.444  0.020  1.444
 WGR  C19  C18  single    1.483  0.020  1.483
 WGR  C19  N    single    1.349  0.020  1.349
 WGR  O7   C46  double    1.225  0.020  1.225
 WGR  C41  C46  single    1.527  0.020  1.527
 WGR  C41  C42  single    1.541  0.020  1.541
 WGR  C46  N4   single    1.338  0.020  1.338
 WGR  N4   C45  single    1.452  0.020  1.452
 WGR  N    C20  single    1.445  0.020  1.445
 WGR  O5   C36  single    1.321  0.020  1.321
 WGR  C45  C44  single    1.523  0.020  1.523
 WGR  C20  C21  single    1.526  0.020  1.526
 WGR  C42  C43  single    1.524  0.020  1.524
 WGR  C21  C22  single    1.524  0.020  1.524
 WGR  O4   C36  double    1.205  0.020  1.205
 WGR  C36  C24  single    1.526  0.020  1.526
 WGR  C43  C44  single    1.522  0.020  1.522
 WGR  C22  C23  single    1.526  0.020  1.526
 WGR  C24  C23  single    1.528  0.020  1.528
 WGR  C24  N1   single    1.449  0.020  1.449
 WGR  O1   C25  double    1.221  0.020  1.221
 WGR  N1   C25  single    1.338  0.020  1.338
 WGR  C25  C26  single    1.534  0.020  1.534
 WGR  C27  C26  single    1.525  0.020  1.525
 WGR  O3   C35  single    1.331  0.020  1.331
 WGR  C26  N2   single    1.453  0.020  1.453
 WGR  C26  C28  single    1.549  0.020  1.549
 WGR  N2   C29  double    1.278  0.020  1.278
 WGR  C35  C34  aromatic  1.397  0.020  1.397
 WGR  C35  C30  aromatic  1.410  0.020  1.410
 WGR  C29  C30  single    1.452  0.020  1.452
 WGR  C29  O2   single    1.329  0.020  1.329
 WGR  C28  O2   single    1.435  0.020  1.435
 WGR  C34  C33  aromatic  1.381  0.020  1.381
 WGR  C30  C31  aromatic  1.399  0.020  1.399
 WGR  C33  C32  aromatic  1.394  0.020  1.394
 WGR  C31  C32  aromatic  1.379  0.020  1.379
 WGR  N    H1   single    0.860  0.020  1.020
 WGR  C    H2   single    0.970  0.020  1.090
 WGR  C    H3   single    0.970  0.020  1.090
 WGR  C    H4   single    0.970  0.020  1.090
 WGR  C1   H5   single    0.970  0.020  1.090
 WGR  C1   H6   single    0.970  0.020  1.090
 WGR  C10  H7   single    0.970  0.020  1.090
 WGR  C10  H8   single    0.970  0.020  1.090
 WGR  C11  H9   single    0.970  0.020  1.090
 WGR  C11  H10  single    0.970  0.020  1.090
 WGR  C12  H11  single    0.970  0.020  1.090
 WGR  C12  H12  single    0.970  0.020  1.090
 WGR  C13  H13  single    0.970  0.020  1.090
 WGR  C13  H14  single    0.970  0.020  1.090
 WGR  C14  H15  single    0.970  0.020  1.090
 WGR  C14  H16  single    0.970  0.020  1.090
 WGR  C15  H17  single    0.970  0.020  1.090
 WGR  C15  H18  single    0.970  0.020  1.090
 WGR  C16  H19  single    0.970  0.020  1.090
 WGR  C16  H20  single    0.970  0.020  1.090
 WGR  C17  H21  single    0.930  0.020  1.080
 WGR  C18  H22  single    0.930  0.020  1.080
 WGR  C2   H23  single    0.970  0.020  1.090
 WGR  C2   H24  single    0.970  0.020  1.090
 WGR  C20  H25  single    0.970  0.020  1.090
 WGR  C20  H26  single    0.970  0.020  1.090
 WGR  C21  H27  single    0.970  0.020  1.090
 WGR  C21  H28  single    0.970  0.020  1.090
 WGR  C22  H29  single    0.970  0.020  1.090
 WGR  C22  H30  single    0.970  0.020  1.090
 WGR  C23  H31  single    0.970  0.020  1.090
 WGR  C23  H32  single    0.970  0.020  1.090
 WGR  C24  H33  single    0.970  0.020  1.090
 WGR  C27  H34  single    0.970  0.020  1.090
 WGR  C27  H35  single    0.970  0.020  1.090
 WGR  C27  H36  single    0.970  0.020  1.090
 WGR  C28  H37  single    0.970  0.020  1.090
 WGR  C28  H38  single    0.970  0.020  1.090
 WGR  C3   H39  single    0.970  0.020  1.090
 WGR  C3   H40  single    0.970  0.020  1.090
 WGR  C31  H41  single    0.930  0.020  1.080
 WGR  C32  H42  single    0.930  0.020  1.080
 WGR  C33  H43  single    0.930  0.020  1.080
 WGR  C34  H44  single    0.930  0.020  1.080
 WGR  C37  H45  single    0.970  0.020  1.090
 WGR  C38  H46  single    0.970  0.020  1.090
 WGR  C38  H47  single    0.970  0.020  1.090
 WGR  C38  H48  single    0.970  0.020  1.090
 WGR  C39  H49  single    0.970  0.020  1.090
 WGR  C39  H50  single    0.970  0.020  1.090
 WGR  C4   H51  single    0.970  0.020  1.090
 WGR  C4   H52  single    0.970  0.020  1.090
 WGR  C41  H53  single    0.970  0.020  1.090
 WGR  C42  H54  single    0.970  0.020  1.090
 WGR  C42  H55  single    0.970  0.020  1.090
 WGR  C43  H56  single    0.970  0.020  1.090
 WGR  C43  H57  single    0.970  0.020  1.090
 WGR  C44  H58  single    0.970  0.020  1.090
 WGR  C44  H59  single    0.970  0.020  1.090
 WGR  C45  H60  single    0.970  0.020  1.090
 WGR  C45  H61  single    0.970  0.020  1.090
 WGR  C5   H62  single    0.970  0.020  1.090
 WGR  C5   H63  single    0.970  0.020  1.090
 WGR  C6   H64  single    0.970  0.020  1.090
 WGR  C6   H65  single    0.970  0.020  1.090
 WGR  C7   H66  single    0.970  0.020  1.090
 WGR  C7   H67  single    0.970  0.020  1.090
 WGR  C8   H68  single    0.970  0.020  1.090
 WGR  C8   H69  single    0.970  0.020  1.090
 WGR  C9   H70  single    0.970  0.020  1.090
 WGR  C9   H71  single    0.970  0.020  1.090
 WGR  N1   H72  single    0.860  0.020  1.020
 WGR  N3   H73  single    0.860  0.020  1.020
 WGR  N4   H74  single    0.860  0.020  1.020
 WGR  O3   H75  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WGR  H1   N    C20  117.88  3.000
 WGR  H1   N    C19  118.85  3.000
 WGR  C20  N    C19  123.21  3.000
 WGR  H4   C    H3   107.54  3.000
 WGR  H4   C    H2   107.56  3.000
 WGR  H3   C    H2   107.31  3.000
 WGR  H4   C    C1   111.13  3.000
 WGR  H3   C    C1   111.89  3.000
 WGR  H2   C    C1   111.19  3.000
 WGR  H6   C1   H5   105.96  3.000
 WGR  H6   C1   C2   109.06  3.000
 WGR  H5   C1   C2   108.91  3.000
 WGR  H6   C1   C    109.46  3.000
 WGR  H5   C1   C    109.13  3.000
 WGR  C2   C1   C    114.01  3.000
 WGR  H8   C10  H7   105.96  3.000
 WGR  H8   C10  C9   108.56  3.000
 WGR  H7   C10  C9   109.53  3.000
 WGR  H8   C10  C11  108.95  3.000
 WGR  H7   C10  C11  109.20  3.000
 WGR  C9   C10  C11  114.30  3.000
 WGR  H10  C11  H9   105.91  3.000
 WGR  H10  C11  C12  109.55  3.000
 WGR  H9   C11  C12  108.53  3.000
 WGR  H10  C11  C10  109.34  3.000
 WGR  H9   C11  C10  108.89  3.000
 WGR  C12  C11  C10  114.29  3.000
 WGR  H12  C12  H11  106.05  3.000
 WGR  H12  C12  C13  109.25  3.000
 WGR  H11  C12  C13  109.08  3.000
 WGR  H12  C12  C11  108.99  3.000
 WGR  H11  C12  C11  110.25  3.000
 WGR  C13  C12  C11  112.98  3.000
 WGR  H14  C13  H13  106.00  3.000
 WGR  H14  C13  C14  109.48  3.000
 WGR  H13  C13  C14  109.10  3.000
 WGR  H14  C13  C12  109.36  3.000
 WGR  H13  C13  C12  109.33  3.000
 WGR  C14  C13  C12  113.32  3.000
 WGR  H16  C14  H15  106.08  3.000
 WGR  H16  C14  C15  109.28  3.000
 WGR  H15  C14  C15  109.47  3.000
 WGR  H16  C14  C13  109.26  3.000
 WGR  H15  C14  C13  109.57  3.000
 WGR  C15  C14  C13  112.96  3.000
 WGR  H18  C15  H17  106.19  3.000
 WGR  H18  C15  C16  109.40  3.000
 WGR  H17  C15  C16  109.36  3.000
 WGR  H18  C15  C14  109.49  3.000
 WGR  H17  C15  C14  109.42  3.000
 WGR  C16  C15  C14  112.76  3.000
 WGR  H20  C16  H19  106.69  3.000
 WGR  H20  C16  C17  107.91  3.000
 WGR  H19  C16  C17  111.78  3.000
 WGR  H20  C16  C15  108.40  3.000
 WGR  H19  C16  C15  110.60  3.000
 WGR  C17  C16  C15  111.27  3.000
 WGR  H21  C17  C18  115.43  3.000
 WGR  H21  C17  C16  113.95  3.000
 WGR  C18  C17  C16  130.61  3.000
 WGR  H22  C18  C19  115.84  3.000
 WGR  H22  C18  C17  117.14  3.000
 WGR  C19  C18  C17  127.01  3.000
 WGR  C18  C19  O    124.41  3.000
 WGR  C18  C19  N    113.50  3.000
 WGR  O    C19  N    122.09  3.000
 WGR  H24  C2   H23  106.00  3.000
 WGR  H24  C2   C3   108.90  3.000
 WGR  H23  C2   C3   109.31  3.000
 WGR  H24  C2   C1   108.63  3.000
 WGR  H23  C2   C1   109.50  3.000
 WGR  C3   C2   C1   114.17  3.000
 WGR  H26  C20  H25  106.85  3.000
 WGR  H26  C20  C21  109.67  3.000
 WGR  H25  C20  C21  109.69  3.000
 WGR  H26  C20  N    109.10  3.000
 WGR  H25  C20  N    107.28  3.000
 WGR  C21  C20  N    113.99  3.000
 WGR  H28  C21  H27  106.72  3.000
 WGR  H28  C21  C22  110.50  3.000
 WGR  H27  C21  C22  110.38  3.000
 WGR  H28  C21  C20  109.52  3.000
 WGR  H27  C21  C20  106.56  3.000
 WGR  C22  C21  C20  112.90  3.000
 WGR  H30  C22  H29  106.18  3.000
 WGR  H30  C22  C23  109.07  3.000
 WGR  H29  C22  C23  107.08  3.000
 WGR  H30  C22  C21  109.13  3.000
 WGR  H29  C22  C21  109.15  3.000
 WGR  C23  C22  C21  115.79  3.000
 WGR  H32  C23  H31  106.43  3.000
 WGR  H32  C23  C24  107.03  3.000
 WGR  H31  C23  C24  109.85  3.000
 WGR  H32  C23  C22  107.95  3.000
 WGR  H31  C23  C22  110.34  3.000
 WGR  C24  C23  C22  114.83  3.000
 WGR  H33  C24  N1   107.95  3.000
 WGR  H33  C24  C36  109.86  3.000
 WGR  N1   C24  C36  106.58  3.000
 WGR  H33  C24  C23  109.56  3.000
 WGR  N1   C24  C23  110.08  3.000
 WGR  C36  C24  C23  112.67  3.000
 WGR  O1   C25  N1   124.39  3.000
 WGR  N1   C25  C26  115.76  3.000
 WGR  O1   C25  C26  119.84  3.000
 WGR  N2   C26  C28  102.96  3.000
 WGR  C28  C26  C27  112.42  3.000
 WGR  N2   C26  C27  110.76  3.000
 WGR  C28  C26  C25  110.25  3.000
 WGR  N2   C26  C25  111.95  3.000
 WGR  C27  C26  C25  108.49  3.000
 WGR  H36  C27  H35  108.44  3.000
 WGR  H36  C27  H34  108.47  3.000
 WGR  H35  C27  H34  108.20  3.000
 WGR  H36  C27  C26  111.09  3.000
 WGR  H35  C27  C26  110.82  3.000
 WGR  H34  C27  C26  109.74  3.000
 WGR  H38  C28  H37  108.91  3.000
 WGR  H38  C28  O2   108.52  3.000
 WGR  H37  C28  O2   108.85  3.000
 WGR  H38  C28  C26  112.04  3.000
 WGR  H37  C28  C26  114.29  3.000
 WGR  O2   C28  C26  103.97  3.000
 WGR  O2   C29  N2   117.34  3.000
 WGR  O2   C29  C30  118.61  3.000
 WGR  N2   C29  C30  124.05  3.000
 WGR  H40  C3   H39  105.98  3.000
 WGR  H40  C3   C4   109.30  3.000
 WGR  H39  C3   C4   109.79  3.000
 WGR  H40  C3   C2   110.15  3.000
 WGR  H39  C3   C2   108.88  3.000
 WGR  C4   C3   C2   112.53  3.000
 WGR  C35  C30  C31  119.70  3.000
 WGR  C31  C30  C29  121.21  3.000
 WGR  C35  C30  C29  119.09  3.000
 WGR  H41  C31  C32  119.56  3.000
 WGR  H41  C31  C30  119.58  3.000
 WGR  C32  C31  C30  120.87  3.000
 WGR  H42  C32  C33  120.52  3.000
 WGR  H42  C32  C31  120.30  3.000
 WGR  C33  C32  C31  119.18  3.000
 WGR  H43  C33  C34  119.16  3.000
 WGR  H43  C33  C32  119.85  3.000
 WGR  C34  C33  C32  120.99  3.000
 WGR  H44  C34  C35  119.00  3.000
 WGR  H44  C34  C33  120.63  3.000
 WGR  C35  C34  C33  120.37  3.000
 WGR  O3   C35  C34  118.20  3.000
 WGR  C34  C35  C30  118.89  3.000
 WGR  O3   C35  C30  122.91  3.000
 WGR  O5   C36  O4   124.81  3.000
 WGR  O4   C36  C24  122.96  3.000
 WGR  O5   C36  C24  112.17  3.000
 WGR  H45  C37  O5   108.99  3.000
 WGR  H45  C37  C39  109.60  3.000
 WGR  O5   C37  C39  105.97  3.000
 WGR  H45  C37  C38  109.79  3.000
 WGR  O5   C37  C38  110.15  3.000
 WGR  C39  C37  C38  112.23  3.000
 WGR  H48  C38  H47  108.02  3.000
 WGR  H48  C38  H46  108.59  3.000
 WGR  H47  C38  H46  107.72  3.000
 WGR  H48  C38  C37  111.41  3.000
 WGR  H47  C38  C37  109.45  3.000
 WGR  H46  C38  C37  111.52  3.000
 WGR  H50  C39  H49  106.05  3.000
 WGR  H50  C39  C40  110.69  3.000
 WGR  H49  C39  C40  107.64  3.000
 WGR  H50  C39  C37  110.67  3.000
 WGR  H49  C39  C37  108.15  3.000
 WGR  C40  C39  C37  113.31  3.000
 WGR  H52  C4   H51  105.57  3.000
 WGR  H52  C4   C5   110.18  3.000
 WGR  H51  C4   C5   108.41  3.000
 WGR  H52  C4   C3   108.87  3.000
 WGR  H51  C4   C3   109.07  3.000
 WGR  C5   C4   C3   114.36  3.000
 WGR  O6   C40  N3   123.24  3.000
 WGR  N3   C40  C39  114.17  3.000
 WGR  O6   C40  C39  122.56  3.000
 WGR  H53  C41  N3   108.50  3.000
 WGR  H53  C41  C46  109.18  3.000
 WGR  N3   C41  C46  107.34  3.000
 WGR  H53  C41  C42  108.33  3.000
 WGR  C46  C41  C42  110.81  3.000
 WGR  N3   C41  C42  112.62  3.000
 WGR  H55  C42  H54  106.23  3.000
 WGR  H55  C42  C43  110.80  3.000
 WGR  H54  C42  C43  108.20  3.000
 WGR  H55  C42  C41  109.85  3.000
 WGR  H54  C42  C41  107.58  3.000
 WGR  C43  C42  C41  113.84  3.000
 WGR  H57  C43  H56  106.10  3.000
 WGR  H57  C43  C44  108.99  3.000
 WGR  H56  C43  C44  108.73  3.000
 WGR  H57  C43  C42  108.47  3.000
 WGR  H56  C43  C42  108.48  3.000
 WGR  C44  C43  C42  115.65  3.000
 WGR  H59  C44  H58  106.65  3.000
 WGR  H59  C44  C45  108.02  3.000
 WGR  H58  C44  C45  109.01  3.000
 WGR  H59  C44  C43  108.67  3.000
 WGR  H58  C44  C43  110.53  3.000
 WGR  C45  C44  C43  113.70  3.000
 WGR  H61  C45  H60  106.23  3.000
 WGR  H61  C45  N4   110.30  3.000
 WGR  H60  C45  N4   105.95  3.000
 WGR  H61  C45  C44  110.24  3.000
 WGR  H60  C45  C44  109.74  3.000
 WGR  N4   C45  C44  114.01  3.000
 WGR  O7   C46  N4   122.39  3.000
 WGR  N4   C46  C41  116.49  3.000
 WGR  O7   C46  C41  121.10  3.000
 WGR  H63  C5   H62  106.03  3.000
 WGR  H63  C5   C6   109.17  3.000
 WGR  H62  C5   C6   108.51  3.000
 WGR  H63  C5   C4   108.81  3.000
 WGR  H62  C5   C4   108.77  3.000
 WGR  C6   C5   C4   115.16  3.000
 WGR  H65  C6   H64  105.66  3.000
 WGR  H65  C6   C7   108.79  3.000
 WGR  H64  C6   C7   110.03  3.000
 WGR  H65  C6   C5   108.64  3.000
 WGR  H64  C6   C5   109.28  3.000
 WGR  C7   C6   C5   114.09  3.000
 WGR  H67  C7   H66  105.93  3.000
 WGR  H67  C7   C8   108.75  3.000
 WGR  H66  C7   C8   109.21  3.000
 WGR  H67  C7   C6   110.03  3.000
 WGR  H66  C7   C6   108.77  3.000
 WGR  C8   C7   C6   113.84  3.000
 WGR  H69  C8   H68  105.97  3.000
 WGR  H69  C8   C9   109.43  3.000
 WGR  H68  C8   C9   108.66  3.000
 WGR  H69  C8   C7   109.50  3.000
 WGR  H68  C8   C7   108.95  3.000
 WGR  C9   C8   C7   114.01  3.000
 WGR  H71  C9   H70  105.99  3.000
 WGR  H71  C9   C8   108.74  3.000
 WGR  H70  C9   C8   110.06  3.000
 WGR  H71  C9   C10  110.35  3.000
 WGR  H70  C9   C10  108.71  3.000
 WGR  C8   C9   C10  112.76  3.000
 WGR  H72  N1   C25  117.99  3.000
 WGR  H72  N1   C24  118.18  3.000
 WGR  C25  N1   C24  123.80  3.000
 WGR  C29  N2   C26  108.25  3.000
 WGR  H73  N3   C41  116.41  3.000
 WGR  H73  N3   C40  119.65  3.000
 WGR  C41  N3   C40  123.42  3.000
 WGR  H74  N4   C46  115.46  3.000
 WGR  H74  N4   C45  116.99  3.000
 WGR  C46  N4   C45  127.46  3.000
 WGR  C29  O2   C28  107.03  3.000
 WGR  H75  O3   C35  108.90  3.000
 WGR  C37  O5   C36  118.89  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
 WGR  CONST_01  C33  C34  C35  C30     0.00   0.0  0
 WGR  CONST_02  C33  C32  C31  C30     0.00   0.0  0
 WGR  CONST_03  C34  C35  C30  C31     0.00   0.0  0
 WGR  CONST_04  C34  C33  C32  C31     0.00   0.0  0
 WGR  CONST_05  C35  C34  C33  C32     0.00   0.0  0
 WGR  CONST_06  C35  C30  C31  C32     0.00   0.0  0
 WGR  CONST_07  C34  C35  C30  C29   180.00   0.0  0
 WGR  CONST_08  C32  C31  C30  C29   180.00   0.0  0
 WGR  CONST_09  O3   C35  C30  C29     0.00   0.0  0
 WGR  CONST_10  O3   C35  C30  C31   180.00   0.0  0
 WGR  CONST_11  O3   C35  C34  C33   180.00   0.0  0
 WGR  CONST_12  H41  C31  C30  C29     0.00   0.0  0
 WGR  CONST_13  H44  C34  C35  C30   180.00   0.0  0
 WGR  CONST_14  H42  C32  C31  C30   180.00   0.0  0
 WGR  CONST_15  H43  C33  C32  C31   180.00   0.0  0
 WGR  CONST_16  H44  C34  C33  C32   180.00   0.0  0
 WGR  CONST_17  H41  C31  C32  C33   180.00   0.0  0
 WGR  CONST_18  H42  C32  C33  C34   180.00   0.0  0
 WGR  CONST_19  H43  C33  C34  C35   180.00   0.0  0
 WGR  CONST_20  H41  C31  C30  C35   180.00   0.0  0
 WGR  CONST_21  C26  C25  N1   C24   180.00   0.0  0
 WGR  CONST_22  C41  N3   C40  C39   180.00   0.0  0
 WGR  CONST_23  O6   C40  N3   C41     0.00   0.0  0
 WGR  CONST_24  H72  N1   C25  C26     0.00   0.0  0
 WGR  CONST_25  C20  N    C19  O       0.00   0.0  0
 WGR  CONST_26  C20  N    C19  C18   180.00   0.0  0
 WGR  CONST_27  O1   C25  N1   C24     0.00   0.0  0
 WGR  CONST_28  H1   N    C19  O     180.00   0.0  0
 WGR  CONST_29  H1   N    C19  C18     0.00   0.0  0
 WGR  CONST_30  H73  N3   C40  C39     0.00   0.0  0
 WGR  CONST_31  H72  N1   C25  O1    180.00   0.0  0
 WGR  CONST_32  H73  N3   C40  O6    180.00   0.0  0
 WGR  Var_01    C30  C29  N2   C26  -179.09  30.0  1
 WGR  Var_02    O2   C29  N2   C26     1.07  30.0  1
 WGR  Var_03    C29  O2   C28  C26    -6.07  30.0  1
 WGR  Var_04    N2   C29  O2   C28     3.51  30.0  1
 WGR  Var_05    C30  C29  O2   C28  -176.33  30.0  1
 WGR  Var_06    N2   C29  C30  C31   178.59  30.0  3
 WGR  Var_07    O2   C29  C30  C31    -1.58  30.0  3
 WGR  Var_08    N2   C29  C30  C35    -1.55  30.0  3
 WGR  Var_09    O2   C29  C30  C35   178.29  30.0  3
 WGR  Var_10    H37  C28  O2   C29  -128.26  30.0  1
 WGR  Var_11    H38  C28  O2   C29   113.34  30.0  1
 WGR  Var_12    C19  C18  C17  C16     1.71   0.0  2
 WGR  Var_13    C17  C18  C19  N    -168.16  30.0  2
 WGR  Var_14    C22  C21  C20  N      62.15  30.0  3
 WGR  Var_15    C3   C2   C1   C      61.39  30.0  2
 WGR  Var_16    C17  C18  C19  O      11.86  30.0  2
 WGR  Var_17    C4   C3   C2   C1    171.16  30.0  1
 WGR  Var_18    C7   C8   C9   C10   178.29  30.0  1
 WGR  Var_19    C13  C12  C11  C10   177.69  30.0  3
 WGR  Var_20    C8   C9   C10  C11   178.65  30.0  3
 WGR  Var_21    C14  C13  C12  C11  -176.32  30.0  3
 WGR  Var_22    C9   C10  C11  C12    69.05  30.0  2
 WGR  Var_23    C15  C14  C13  C12  -179.51  30.0  3
 WGR  Var_24    C16  C15  C14  C13  -177.65  30.0  3
 WGR  Var_25    C17  C16  C15  C14   176.91  30.0  3
 WGR  Var_26    C18  C17  C16  C15   131.00  30.0  3
 WGR  Var_27    C21  C20  N    C19    82.15  30.0  3
 WGR  Var_28    C5   C4   C3   C2    173.73  30.0  2
 WGR  Var_29    C23  C22  C21  C20  -174.46  30.0  3
 WGR  Var_30    C24  C23  C22  C21   -63.20  30.0  3
 WGR  Var_31    C37  O5   C36  C24  -175.92  30.0  2
 WGR  Var_32    C6   C5   C4   C3     54.28  30.0  2
 WGR  Var_33    O6   C40  C39  C37   -20.98  30.0  1
 WGR  Var_34    N3   C40  C39  C37   161.05  30.0  1
 WGR  Var_35    O4   C36  O5   C37     1.36  30.0  3
 WGR  Var_36    C7   C6   C5   C4     58.99  30.0  2
 WGR  Var_37    C8   C7   C6   C5    177.30  30.0  1
 WGR  Var_38    C9   C8   C7   C6     66.31  30.0  1
 WGR  Var_39    H22  C18  C17  C16  -178.03   0.0  2
 WGR  Var_40    H21  C17  C18  C19  -179.52   0.0  2
 WGR  Var_41    H22  C18  C19  N      11.58  30.0  2
 WGR  Var_42    H27  C21  C20  N    -176.52  30.0  3
 WGR  Var_43    H28  C21  C20  N     -61.43  30.0  3
 WGR  Var_44    H23  C2   C1   C     -61.53  30.0  2
 WGR  Var_45    H24  C2   C1   C    -176.87  30.0  2
 WGR  Var_46    H22  C18  C19  O    -168.40  30.0  2
 WGR  Var_47    H39  C3   C2   C1     49.21  30.0  1
 WGR  Var_48    H40  C3   C2   C1    -66.60  30.0  1
 WGR  Var_49    H68  C8   C9   C10    56.58  30.0  1
 WGR  Var_50    H69  C8   C9   C10   -58.71  30.0  1
 WGR  Var_51    H11  C12  C11  C10   -59.97  30.0  3
 WGR  Var_52    H12  C12  C11  C10    56.04  30.0  3
 WGR  Var_53    H70  C9   C10  C11    56.32  30.0  3
 WGR  Var_54    H71  C9   C10  C11   -59.52  30.0  3
 WGR  Var_55    H13  C13  C12  C11   -54.40  30.0  3
 WGR  Var_56    H14  C13  C12  C11    61.25  30.0  3
 WGR  Var_57    H7   C10  C11  C12   -54.01  30.0  2
 WGR  Var_58    H8   C10  C11  C12  -169.32  30.0  2
 WGR  Var_59    H15  C14  C13  C12   -57.19  30.0  3
 WGR  Var_60    H16  C14  C13  C12    58.63  30.0  3
 WGR  Var_61    H9   C11  C12  C13    55.97  30.0  2
 WGR  Var_62    H10  C11  C12  C13   -59.23  30.0  2
 WGR  Var_63    H17  C15  C14  C13   -55.70  30.0  3
 WGR  Var_64    H18  C15  C14  C13    60.30  30.0  3
 WGR  Var_65    H11  C12  C13  C14    60.69  30.0  1
 WGR  Var_66    H12  C12  C13  C14   -54.82  30.0  1
 WGR  Var_67    H19  C16  C15  C14   -58.23  30.0  3
 WGR  Var_68    H20  C16  C15  C14    58.40  30.0  3
 WGR  Var_69    H13  C13  C14  C15    58.44  30.0  2
 WGR  Var_70    H14  C13  C14  C15   -57.15  30.0  2
 WGR  Var_71    H21  C17  C16  C15   -47.79  30.0  3
 WGR  Var_72    H15  C14  C15  C16    59.97  30.0  1
 WGR  Var_73    H16  C14  C15  C16   -55.80  30.0  1
 WGR  Var_74    H17  C15  C16  C17    54.93  30.0  2
 WGR  Var_75    H18  C15  C16  C17   -60.99  30.0  2
 WGR  Var_76    H19  C16  C17  C18     6.80  30.0  2
 WGR  Var_77    H20  C16  C17  C18  -110.20  30.0  2
 WGR  Var_78    H25  C20  N    C19  -156.21  30.0  3
 WGR  Var_79    H26  C20  N    C19   -40.81  30.0  3
 WGR  Var_80    H51  C4   C3   C2     52.18  30.0  2
 WGR  Var_81    H52  C4   C3   C2    -62.56  30.0  2
 WGR  Var_82    H2   C    C1   C2    176.68  30.0  3
 WGR  Var_83    H3   C    C1   C2    -63.34  30.0  3
 WGR  Var_84    H4   C    C1   C2     56.89  30.0  3
 WGR  Var_85    H29  C22  C21  C20   -53.59  30.0  3
 WGR  Var_86    H30  C22  C21  C20    62.05  30.0  3
 WGR  Var_87    H1   N    C20  C21   -94.93  30.0  1
 WGR  Var_88    H31  C23  C22  C21    61.58  30.0  3
 WGR  Var_89    H32  C23  C22  C21   177.51  30.0  3
 WGR  Var_90    H25  C20  C21  C22   -58.15  30.0  1
 WGR  Var_91    H26  C20  C21  C22  -175.20  30.0  1
 WGR  Var_92    H27  C21  C22  C23    66.39  30.0  1
 WGR  Var_93    H28  C21  C22  C23   -51.42  30.0  1
 WGR  Var_94    H29  C22  C23  C24   174.82  30.0  1
 WGR  Var_95    H30  C22  C23  C24    60.32  30.0  1
 WGR  Var_96    H62  C5   C4   C3    -67.73  30.0  2
 WGR  Var_97    H63  C5   C4   C3    177.19  30.0  2
 WGR  Var_98    H5   C1   C2   C3   -176.47  30.0  3
 WGR  Var_99    H6   C1   C2   C3    -61.27  30.0  3
 WGR  Var_100   H64  C6   C5   C4    -64.64  30.0  2
 WGR  Var_101   H65  C6   C5   C4   -179.46  30.0  2
 WGR  Var_102   H23  C2   C3   C4    -65.81  30.0  3
 WGR  Var_103   H24  C2   C3   C4     49.57  30.0  3
 WGR  Var_104   H66  C7   C6   C5     55.29  30.0  1
 WGR  Var_105   H67  C7   C6   C5    -60.33  30.0  1
 WGR  Var_106   H39  C3   C4   C5    -64.84  30.0  3
 WGR  Var_107   H40  C3   C4   C5     51.01  30.0  3
 WGR  Var_108   H68  C8   C7   C6   -172.13  30.0  1
 WGR  Var_109   H69  C8   C7   C6    -56.64  30.0  1
 WGR  Var_110   H51  C4   C5   C6    176.20  30.0  3
 WGR  Var_111   H52  C4   C5   C6    -68.73  30.0  3
 WGR  Var_112   H70  C9   C8   C7    -60.14  30.0  3
 WGR  Var_113   H71  C9   C8   C7     55.56  30.0  3
 WGR  Var_114   H62  C5   C6   C7   -178.86  30.0  3
 WGR  Var_115   H63  C5   C6   C7    -63.73  30.0  3
 WGR  Var_116   H64  C6   C7   C8    -59.47  30.0  3
 WGR  Var_117   H65  C6   C7   C8     55.84  30.0  3
 WGR  Var_118   H7   C10  C9   C8    -58.46  30.0  2
 WGR  Var_119   H8   C10  C9   C8     56.81  30.0  2
 WGR  Var_120   H66  C7   C8   C9   -171.92  30.0  3
 WGR  Var_121   H67  C7   C8   C9    -56.75  30.0  3
 WGR  Var_122   H9   C11  C10  C9   -169.43  30.0  3
 WGR  Var_123   H10  C11  C10  C9    -54.14  30.0  3
 WGR  Var_124   H49  C39  C40  N3    -79.42  30.0  3
 WGR  Var_125   H50  C39  C40  N3     36.05  30.0  3
 WGR  Var_126   H49  C39  C40  O6     98.55  30.0  3
 WGR  Var_127   H50  C39  C40  O6   -145.98  30.0  3
 WGR  Var_128   H22  C18  C17  H21     0.74   0.0  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
 WGR  chir_01  C24  C36  C23  N1   positiv
 WGR  chir_02  C26  N2   C27  C28  negativ
 WGR  chir_03  C37  O5   C39  C38  negativ
 WGR  chir_04  C41  N3   C46  C42  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
 WGR  plan-1  C16  0.020
 WGR  plan-1  C17  0.020
 WGR  plan-1  C18  0.020
 WGR  plan-1  C19  0.020
 WGR  plan-1  H21  0.020
 WGR  plan-1  H22  0.020
 WGR  plan-2  C24  0.020
 WGR  plan-2  C36  0.020
 WGR  plan-2  O4   0.020
 WGR  plan-2  O5   0.020
 WGR  plan-3  C29  0.020
 WGR  plan-3  C30  0.020
 WGR  plan-3  C31  0.020
 WGR  plan-3  C32  0.020
 WGR  plan-3  C33  0.020
 WGR  plan-3  C34  0.020
 WGR  plan-3  C35  0.020
 WGR  plan-3  O3   0.020
 WGR  plan-3  H41  0.020
 WGR  plan-3  H42  0.020
 WGR  plan-3  H43  0.020
 WGR  plan-3  H44  0.020
 WGR  plan-4  C24  0.020
 WGR  plan-4  C25  0.020
 WGR  plan-4  C26  0.020
 WGR  plan-4  N1   0.020
 WGR  plan-4  O1   0.020
 WGR  plan-4  H72  0.020
 WGR  plan-5  C39  0.020
 WGR  plan-5  C40  0.020
 WGR  plan-5  C41  0.020
 WGR  plan-5  N3   0.020
 WGR  plan-5  O6   0.020
 WGR  plan-5  H73  0.020
 WGR  plan-6  C41  0.020
 WGR  plan-6  C45  0.020
 WGR  plan-6  C46  0.020
 WGR  plan-6  N4   0.020
 WGR  plan-6  H74  0.020
 WGR  plan-6  O7   0.020
 WGR  plan-7  N    0.020
 WGR  plan-7  O    0.020
 WGR  plan-7  C18  0.020
 WGR  plan-7  C19  0.020
 WGR  plan-7  C20  0.020
 WGR  plan-7  H1   0.020

