# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:09:48 2020
#   Inital geometry file: a 231 line input string
#   Ligand name: (1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCC
#
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
 2WA  2WA  (1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol  ligand  110  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2WA
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
 2WA  CBE  C  CH3   0  -0.661   11.4897   9.5977   1.7262
 2WA  CBD  C  CH2   0  -0.420   11.5884   8.5884   0.5907
 2WA  CBC  C  CH2   0  -0.406   11.0919   7.2014   0.9809
 2WA  CBB  C  CH2   0  -0.411   11.1981   6.1852  -0.1490
 2WA  CBA  C  CH2   0  -0.412   10.7036   4.7960   0.2350
 2WA  CAZ  C  CH2   0  -0.413   10.8306   3.7824  -0.8954
 2WA  CAY  C  CH2   0  -0.415   10.3239   2.3948  -0.5230
 2WA  CAX  C  CH2   0  -0.479   10.4807   1.3820  -1.6582
 2WA  CAW  C  C1    0  -0.212    9.9922   0.0184  -1.2827
 2WA  CAV  C  C1    0  -0.211    9.0075  -0.6363  -1.8916
 2WA  CAU  C  CH2   0  -0.480    8.4812  -1.9791  -1.4938
 2WA  CAT  C  CH2   0  -0.414    7.0079  -1.9205  -1.0890
 2WA  CAS  C  CH2   0  -0.414    6.4283  -3.2807  -0.7215
 2WA  CAR  C  CH2   0  -0.413    4.9614  -3.2014  -0.3187
 2WA  CAQ  C  CH2   0  -0.418    4.3509  -4.5524   0.0347
 2WA  CAP  C  CH2   0  -0.501    2.8930  -4.4208   0.4567
 2WA  CAO  C  CH1   0   0.293    2.1911  -5.7519   0.6646
 2WA  OAD  O  OH1   0  -0.661    2.8378  -6.5758   1.5922
 2WA  OAN  O  O2    0  -0.503    0.8762  -5.4644   1.0410
 2WA  CAM  C  CH1   0  -0.026   -0.0418  -6.5414   0.9989
 2WA  CAL  C  CH2   0  -0.160   -0.5031  -6.9134   2.3967
 2WA  OAK  O  OH1   0  -0.660   -1.1249  -5.8290   3.0395
 2WA  CBI  C  CH2   0  -0.146   -1.1481  -6.2098   0.0111
 2WA  OBJ  O  O2    0  -0.485   -1.7500  -4.9812   0.3354
 2WA  CBK  C  CH1   0   0.307   -2.8691  -4.6470  -0.4309
 2WA  OCC  O  OH1   0  -0.665   -2.5527  -4.4552  -1.7811
 2WA  CBL  C  CH2   0  -0.502   -3.4912  -3.4179   0.2108
 2WA  CBM  C  CH2   0  -0.418   -4.7463  -2.9233  -0.4969
 2WA  CBN  C  CH2   0  -0.412   -5.3616  -1.7159   0.1998
 2WA  CBO  C  CH2   0  -0.412   -6.5999  -1.1761  -0.5053
 2WA  CBP  C  CH2   0  -0.411   -7.1958   0.0440   0.1860
 2WA  CBQ  C  CH2   0  -0.412   -8.4296   0.5984  -0.5162
 2WA  CBR  C  CH2   0  -0.411   -9.0151   1.8223   0.1776
 2WA  CBS  C  CH2   0  -0.412  -10.2471   2.3849  -0.5212
 2WA  CBT  C  CH2   0  -0.411  -10.8263   3.6098   0.1762
 2WA  CBU  C  CH2   0  -0.411  -12.0584   4.1774  -0.5183
 2WA  CBV  C  CH2   0  -0.411  -12.6326   5.4024   0.1834
 2WA  CBW  C  CH2   0  -0.406  -13.8650   5.9748  -0.5064
 2WA  CBX  C  CH2   0  -0.418  -14.4352   7.1994   0.1996
 2WA  CBY  C  CH3   0  -0.662  -15.6669   7.7689  -0.4911
 2WA  H1   H  HCH3  0   0.225   11.8635  10.5774   1.4263
 2WA  H2   H  HCH3  0   0.215   10.4562   9.7249   2.0538
 2WA  H3   H  HCH3  0   0.215   12.0700   9.2744   2.5927
 2WA  H4   H  HCH2  0   0.210   11.0162   8.9472  -0.2706
 2WA  H5   H  HCH2  0   0.210   12.6274   8.5176   0.2543
 2WA  H6   H  HCH2  0   0.205   11.6608   6.8440   1.8468
 2WA  H7   H  HCH2  0   0.205   10.0498   7.2698   1.3127
 2WA  H8   H  HCH2  0   0.206   10.6311   6.5440  -1.0154
 2WA  H9   H  HCH2  0   0.206   12.2410   6.1191  -0.4783
 2WA  H10  H  HCH2  0   0.207   11.2632   4.4396   1.1072
 2WA  H11  H  HCH2  0   0.207    9.6570   4.8582   0.5524
 2WA  H12  H  HCH2  0   0.208   10.2816   4.1442  -1.7721
 2WA  H13  H  HCH2  0   0.208   11.8797   3.7137  -1.2035
 2WA  H14  H  HCH2  0   0.212   10.8615   2.0354   0.3612
 2WA  H15  H  HCH2  0   0.214    9.2695   2.4539  -0.2353
 2WA  H16  H  HCH2  0   0.225    9.9479   1.7369  -2.5455
 2WA  H17  H  HCH2  0   0.223   11.5403   1.3297  -1.9332
 2WA  H18  H  H     0   0.225   10.4858  -0.4463  -0.4300
 2WA  H19  H  H     0   0.224    8.5113  -0.1664  -2.7399
 2WA  H20  H  HCH2  0   0.224    8.5870  -2.6782  -2.3313
 2WA  H21  H  HCH2  0   0.225    9.0757  -2.3869  -0.6708
 2WA  H22  H  HCH2  0   0.215    6.8976  -1.2352  -0.2428
 2WA  H23  H  HCH2  0   0.213    6.4227  -1.4888  -1.9083
 2WA  H24  H  HCH2  0   0.210    6.5376  -3.9641  -1.5705
 2WA  H25  H  HCH2  0   0.210    7.0114  -3.7163   0.0973
 2WA  H26  H  HCH2  0   0.210    4.8582  -2.5231   0.5352
 2WA  H27  H  HCH2  0   0.210    4.3854  -2.7496  -1.1341
 2WA  H28  H  HCH2  0   0.213    4.4268  -5.2203  -0.8301
 2WA  H29  H  HCH2  0   0.216    4.9359  -5.0168   0.8333
 2WA  H30  H  HCH2  0   0.228    2.8257  -3.8275   1.3765
 2WA  H31  H  HCH2  0   0.231    2.3445  -3.8653  -0.3097
 2WA  H32  H  HCH1  0   0.198    2.2023  -6.3281  -0.2712
 2WA  H33  H  HOH1  0   0.446    2.9730  -6.0790   2.4082
 2WA  H34  H  HCH1  0   0.231    0.4336  -7.4507   0.6052
 2WA  H35  H  HCH2  0   0.186   -1.1773  -7.7765   2.3036
 2WA  H36  H  HCH2  0   0.203    0.3754  -7.2622   2.9544
 2WA  H37  H  HOH1  0   0.451   -1.2915  -6.0900   3.9493
 2WA  H38  H  HCH2  0   0.210   -0.7130  -6.1838  -0.9956
 2WA  H39  H  HCH2  0   0.197   -1.8841  -7.0268   0.0174
 2WA  H40  H  HCH1  0   0.191   -3.5895  -5.4782  -0.4306
 2WA  H41  H  HOH1  0   0.446   -2.0389  -3.6428  -1.8673
 2WA  H42  H  HCH2  0   0.232   -3.7285  -3.6587   1.2507
 2WA  H43  H  HCH2  0   0.225   -2.7430  -2.6164   0.2408
 2WA  H44  H  HCH2  0   0.214   -4.5106  -2.6597  -1.5315
 2WA  H45  H  HCH2  0   0.213   -5.4854  -3.7304  -0.5459
 2WA  H46  H  HCH2  0   0.209   -5.6179  -1.9821   1.2310
 2WA  H47  H  HCH2  0   0.208   -4.6110  -0.9208   0.2699
 2WA  H48  H  HCH2  0   0.207   -6.3442  -0.9185  -1.5389
 2WA  H49  H  HCH2  0   0.207   -7.3573  -1.9652  -0.5676
 2WA  H50  H  HCH2  0   0.206   -7.4529  -0.2146   1.2191
 2WA  H51  H  HCH2  0   0.206   -6.4340   0.8289   0.2511
 2WA  H52  H  HCH2  0   0.206   -8.1734   0.8555  -1.5498
 2WA  H53  H  HCH2  0   0.206   -9.1944  -0.1837  -0.5790
 2WA  H54  H  HCH2  0   0.206   -9.2718   1.5641   1.2109
 2WA  H55  H  HCH2  0   0.206   -8.2482   2.6022   0.2422
 2WA  H56  H  HCH2  0   0.206   -9.9914   2.6431  -1.5547
 2WA  H57  H  HCH2  0   0.206  -11.0156   1.6065  -0.5846
 2WA  H58  H  HCH2  0   0.206  -11.0810   3.3508   1.2098
 2WA  H59  H  HCH2  0   0.206  -10.0566   4.3871   0.2399
 2WA  H60  H  HCH2  0   0.206  -11.8046   4.4373  -1.5518
 2WA  H61  H  HCH2  0   0.206  -12.8291   3.4012  -0.5815
 2WA  H62  H  HCH2  0   0.206  -12.8852   5.1416   1.2171
 2WA  H63  H  HCH2  0   0.206  -11.8608   6.1775   0.2469
 2WA  H64  H  HCH2  0   0.205  -13.6138   6.2372  -1.5401
 2WA  H65  H  HCH2  0   0.205  -14.6384   5.2011  -0.5700
 2WA  H66  H  HCH2  0   0.209  -14.6852   6.9366   1.2321
 2WA  H67  H  HCH2  0   0.209  -13.6626   7.9720   0.2631
 2WA  H68  H  HCH3  0   0.215  -15.4412   8.0755  -1.5141
 2WA  H69  H  HCH3  0   0.215  -16.4704   7.0316  -0.5389
 2WA  H70  H  HCH3  0   0.225  -16.0516   8.6423   0.0367

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
 2WA  CBE  CBD  single  1.522  0.020  1.522
 2WA  CBD  CBC  single  1.524  0.020  1.524
 2WA  CBC  CBB  single  1.523  0.020  1.523
 2WA  CBB  CBA  single  1.524  0.020  1.524
 2WA  CBA  CAZ  single  1.524  0.020  1.524
 2WA  CAZ  CAY  single  1.523  0.020  1.523
 2WA  CAY  CAX  single  1.529  0.020  1.529
 2WA  OAD  CAO  single  1.399  0.020  1.399
 2WA  OAK  CAL  single  1.406  0.020  1.406
 2WA  CAR  CAS  single  1.523  0.020  1.523
 2WA  CAR  CAQ  single  1.524  0.020  1.524
 2WA  CAX  CAW  single  1.496  0.020  1.496
 2WA  CAS  CAT  single  1.524  0.020  1.524
 2WA  OAN  CAO  single  1.398  0.020  1.398
 2WA  OAN  CAM  single  1.416  0.020  1.416
 2WA  CAW  CAV  double  1.330  0.020  1.330
 2WA  CAV  CAU  single  1.496  0.020  1.496
 2WA  CAO  CAP  single  1.519  0.020  1.519
 2WA  CAT  CAU  single  1.529  0.020  1.529
 2WA  CAP  CAQ  single  1.523  0.020  1.523
 2WA  CAL  CAM  single  1.518  0.020  1.518
 2WA  CAM  CBI  single  1.520  0.020  1.520
 2WA  CBI  OBJ  single  1.406  0.020  1.406
 2WA  OBJ  CBK  single  1.397  0.020  1.397
 2WA  OCC  CBK  single  1.400  0.020  1.400
 2WA  CBK  CBL  single  1.520  0.020  1.520
 2WA  CBL  CBM  single  1.523  0.020  1.523
 2WA  CBM  CBN  single  1.524  0.020  1.524
 2WA  CBO  CBN  single  1.524  0.020  1.524
 2WA  CBO  CBP  single  1.524  0.020  1.524
 2WA  CBP  CBQ  single  1.524  0.020  1.524
 2WA  CBQ  CBR  single  1.524  0.020  1.524
 2WA  CBR  CBS  single  1.524  0.020  1.524
 2WA  CBS  CBT  single  1.524  0.020  1.524
 2WA  CBY  CBX  single  1.523  0.020  1.523
 2WA  CBT  CBU  single  1.524  0.020  1.524
 2WA  CBW  CBX  single  1.524  0.020  1.524
 2WA  CBW  CBV  single  1.524  0.020  1.524
 2WA  CBU  CBV  single  1.524  0.020  1.524
 2WA  CBE  H1   single  0.970  0.020  1.090
 2WA  CBE  H2   single  0.970  0.020  1.090
 2WA  CBE  H3   single  0.970  0.020  1.090
 2WA  CBD  H4   single  0.970  0.020  1.090
 2WA  CBD  H5   single  0.970  0.020  1.090
 2WA  CBC  H6   single  0.970  0.020  1.090
 2WA  CBC  H7   single  0.970  0.020  1.090
 2WA  CBB  H8   single  0.970  0.020  1.090
 2WA  CBB  H9   single  0.970  0.020  1.090
 2WA  CBA  H10  single  0.970  0.020  1.090
 2WA  CBA  H11  single  0.970  0.020  1.090
 2WA  CAZ  H12  single  0.970  0.020  1.090
 2WA  CAZ  H13  single  0.970  0.020  1.090
 2WA  CAY  H14  single  0.970  0.020  1.090
 2WA  CAY  H15  single  0.970  0.020  1.090
 2WA  CAX  H16  single  0.970  0.020  1.090
 2WA  CAX  H17  single  0.970  0.020  1.090
 2WA  CAW  H18  single  0.930  0.020  1.080
 2WA  CAV  H19  single  0.930  0.020  1.080
 2WA  CAU  H20  single  0.970  0.020  1.090
 2WA  CAU  H21  single  0.970  0.020  1.090
 2WA  CAT  H22  single  0.970  0.020  1.090
 2WA  CAT  H23  single  0.970  0.020  1.090
 2WA  CAS  H24  single  0.970  0.020  1.090
 2WA  CAS  H25  single  0.970  0.020  1.090
 2WA  CAR  H26  single  0.970  0.020  1.090
 2WA  CAR  H27  single  0.970  0.020  1.090
 2WA  CAQ  H28  single  0.970  0.020  1.090
 2WA  CAQ  H29  single  0.970  0.020  1.090
 2WA  CAP  H30  single  0.970  0.020  1.090
 2WA  CAP  H31  single  0.970  0.020  1.090
 2WA  CAO  H32  single  0.970  0.020  1.090
 2WA  OAD  H33  single  0.850  0.020  0.980
 2WA  CAM  H34  single  0.970  0.020  1.090
 2WA  CAL  H35  single  0.970  0.020  1.090
 2WA  CAL  H36  single  0.970  0.020  1.090
 2WA  OAK  H37  single  0.850  0.020  0.980
 2WA  CBI  H38  single  0.970  0.020  1.090
 2WA  CBI  H39  single  0.970  0.020  1.090
 2WA  CBK  H40  single  0.970  0.020  1.090
 2WA  OCC  H41  single  0.850  0.020  0.980
 2WA  CBL  H42  single  0.970  0.020  1.090
 2WA  CBL  H43  single  0.970  0.020  1.090
 2WA  CBM  H44  single  0.970  0.020  1.090
 2WA  CBM  H45  single  0.970  0.020  1.090
 2WA  CBN  H46  single  0.970  0.020  1.090
 2WA  CBN  H47  single  0.970  0.020  1.090
 2WA  CBO  H48  single  0.970  0.020  1.090
 2WA  CBO  H49  single  0.970  0.020  1.090
 2WA  CBP  H50  single  0.970  0.020  1.090
 2WA  CBP  H51  single  0.970  0.020  1.090
 2WA  CBQ  H52  single  0.970  0.020  1.090
 2WA  CBQ  H53  single  0.970  0.020  1.090
 2WA  CBR  H54  single  0.970  0.020  1.090
 2WA  CBR  H55  single  0.970  0.020  1.090
 2WA  CBS  H56  single  0.970  0.020  1.090
 2WA  CBS  H57  single  0.970  0.020  1.090
 2WA  CBT  H58  single  0.970  0.020  1.090
 2WA  CBT  H59  single  0.970  0.020  1.090
 2WA  CBU  H60  single  0.970  0.020  1.090
 2WA  CBU  H61  single  0.970  0.020  1.090
 2WA  CBV  H62  single  0.970  0.020  1.090
 2WA  CBV  H63  single  0.970  0.020  1.090
 2WA  CBW  H64  single  0.970  0.020  1.090
 2WA  CBW  H65  single  0.970  0.020  1.090
 2WA  CBX  H66  single  0.970  0.020  1.090
 2WA  CBX  H67  single  0.970  0.020  1.090
 2WA  CBY  H68  single  0.970  0.020  1.090
 2WA  CBY  H69  single  0.970  0.020  1.090
 2WA  CBY  H70  single  0.970  0.020  1.090

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
 2WA  H3   CBE  H2   107.42  3.000
 2WA  H3   CBE  H1   107.58  3.000
 2WA  H2   CBE  H1   107.60  3.000
 2WA  H3   CBE  CBD  111.17  3.000
 2WA  H2   CBE  CBD  111.25  3.000
 2WA  H1   CBE  CBD  111.61  3.000
 2WA  H5   CBD  H4   105.99  3.000
 2WA  H5   CBD  CBC  109.22  3.000
 2WA  H4   CBD  CBC  109.24  3.000
 2WA  H5   CBD  CBE  109.50  3.000
 2WA  H4   CBD  CBE  109.62  3.000
 2WA  CBC  CBD  CBE  113.04  3.000
 2WA  H7   CBC  H6   105.95  3.000
 2WA  H7   CBC  CBB  109.43  3.000
 2WA  H6   CBC  CBB  109.40  3.000
 2WA  H7   CBC  CBD  109.30  3.000
 2WA  H6   CBC  CBD  109.27  3.000
 2WA  CBB  CBC  CBD  113.23  3.000
 2WA  H9   CBB  H8   105.94  3.000
 2WA  H9   CBB  CBA  109.25  3.000
 2WA  H8   CBB  CBA  109.26  3.000
 2WA  H9   CBB  CBC  109.25  3.000
 2WA  H8   CBB  CBC  109.38  3.000
 2WA  CBA  CBB  CBC  113.49  3.000
 2WA  H11  CBA  H10  106.00  3.000
 2WA  H11  CBA  CAZ  109.41  3.000
 2WA  H10  CBA  CAZ  109.37  3.000
 2WA  H11  CBA  CBB  109.35  3.000
 2WA  H10  CBA  CBB  109.35  3.000
 2WA  CAZ  CBA  CBB  113.11  3.000
 2WA  H13  CAZ  H12  105.99  3.000
 2WA  H13  CAZ  CAY  109.27  3.000
 2WA  H12  CAZ  CAY  109.25  3.000
 2WA  H13  CAZ  CBA  109.28  3.000
 2WA  H12  CAZ  CBA  109.40  3.000
 2WA  CAY  CAZ  CBA  113.38  3.000
 2WA  H15  CAY  H14  106.16  3.000
 2WA  H15  CAY  CAX  109.25  3.000
 2WA  H14  CAY  CAX  109.36  3.000
 2WA  H15  CAY  CAZ  109.60  3.000
 2WA  H14  CAY  CAZ  109.44  3.000
 2WA  CAX  CAY  CAZ  112.81  3.000
 2WA  H17  CAX  H16  106.43  3.000
 2WA  H17  CAX  CAW  109.58  3.000
 2WA  H16  CAX  CAW  109.89  3.000
 2WA  H17  CAX  CAY  108.48  3.000
 2WA  H16  CAX  CAY  109.71  3.000
 2WA  CAW  CAX  CAY  112.57  3.000
 2WA  H18  CAW  CAV  118.93  3.000
 2WA  H18  CAW  CAX  115.93  3.000
 2WA  CAV  CAW  CAX  125.13  3.000
 2WA  H19  CAV  CAU  115.72  3.000
 2WA  H19  CAV  CAW  118.77  3.000
 2WA  CAU  CAV  CAW  125.49  3.000
 2WA  H21  CAU  H20  106.53  3.000
 2WA  H21  CAU  CAT  109.79  3.000
 2WA  H20  CAU  CAT  108.65  3.000
 2WA  H21  CAU  CAV  110.08  3.000
 2WA  H20  CAU  CAV  109.60  3.000
 2WA  CAT  CAU  CAV  112.02  3.000
 2WA  H23  CAT  H22  106.12  3.000
 2WA  H23  CAT  CAS  109.21  3.000
 2WA  H22  CAT  CAS  109.52  3.000
 2WA  H23  CAT  CAU  109.38  3.000
 2WA  H22  CAT  CAU  109.01  3.000
 2WA  CAS  CAT  CAU  113.34  3.000
 2WA  H25  CAS  H24  106.14  3.000
 2WA  H25  CAS  CAR  109.61  3.000
 2WA  H24  CAS  CAR  109.48  3.000
 2WA  H25  CAS  CAT  109.44  3.000
 2WA  H24  CAS  CAT  109.40  3.000
 2WA  CAR  CAS  CAT  112.56  3.000
 2WA  H27  CAR  H26  105.97  3.000
 2WA  H27  CAR  CAQ  109.12  3.000
 2WA  H26  CAR  CAQ  109.29  3.000
 2WA  H27  CAR  CAS  109.33  3.000
 2WA  H26  CAR  CAS  109.21  3.000
 2WA  CAQ  CAR  CAS  113.64  3.000
 2WA  H29  CAQ  H28  106.29  3.000
 2WA  H29  CAQ  CAP  110.27  3.000
 2WA  H28  CAQ  CAP  109.74  3.000
 2WA  H29  CAQ  CAR  109.36  3.000
 2WA  H28  CAQ  CAR  109.25  3.000
 2WA  CAP  CAQ  CAR  111.78  3.000
 2WA  H31  CAP  H30  106.39  3.000
 2WA  H31  CAP  CAO  108.01  3.000
 2WA  H30  CAP  CAO  109.33  3.000
 2WA  H31  CAP  CAQ  109.25  3.000
 2WA  H30  CAP  CAQ  109.74  3.000
 2WA  CAO  CAP  CAQ  113.85  3.000
 2WA  H32  CAO  OAN  110.29  3.000
 2WA  H32  CAO  OAD  104.54  3.000
 2WA  OAN  CAO  OAD  112.18  3.000
 2WA  H32  CAO  CAP  109.77  3.000
 2WA  OAN  CAO  CAP  106.94  3.000
 2WA  OAD  CAO  CAP  113.16  3.000
 2WA  H33  OAD  CAO  108.80  3.000
 2WA  CAM  OAN  CAO  116.46  3.000
 2WA  H34  CAM  CBI  105.23  3.000
 2WA  H34  CAM  CAL  104.98  3.000
 2WA  CBI  CAM  CAL  115.51  3.000
 2WA  H34  CAM  OAN  111.08  3.000
 2WA  CBI  CAM  OAN  108.99  3.000
 2WA  CAL  CAM  OAN  110.86  3.000
 2WA  H36  CAL  H35  106.53  3.000
 2WA  H36  CAL  OAK  111.52  3.000
 2WA  H35  CAL  OAK  111.92  3.000
 2WA  H36  CAL  CAM  107.60  3.000
 2WA  H35  CAL  CAM  107.50  3.000
 2WA  OAK  CAL  CAM  111.50  3.000
 2WA  H37  OAK  CAL  107.47  3.000
 2WA  H39  CBI  H38  106.75  3.000
 2WA  H39  CBI  OBJ  111.19  3.000
 2WA  H38  CBI  OBJ  111.14  3.000
 2WA  H39  CBI  CAM  108.75  3.000
 2WA  H38  CBI  CAM  108.23  3.000
 2WA  OBJ  CBI  CAM  110.64  3.000
 2WA  CBK  OBJ  CBI  115.19  3.000
 2WA  H40  CBK  CBL  110.06  3.000
 2WA  H40  CBK  OCC  104.58  3.000
 2WA  CBL  CBK  OCC  112.89  3.000
 2WA  H40  CBK  OBJ  110.11  3.000
 2WA  CBL  CBK  OBJ  106.85  3.000
 2WA  OCC  CBK  OBJ  112.38  3.000
 2WA  H41  OCC  CBK  108.77  3.000
 2WA  H43  CBL  H42  106.44  3.000
 2WA  H43  CBL  CBM  109.72  3.000
 2WA  H42  CBL  CBM  109.54  3.000
 2WA  H43  CBL  CBK  108.86  3.000
 2WA  H42  CBL  CBK  108.20  3.000
 2WA  CBM  CBL  CBK  113.81  3.000
 2WA  H45  CBM  H44  106.31  3.000
 2WA  H45  CBM  CBN  109.37  3.000
 2WA  H44  CBM  CBN  109.19  3.000
 2WA  H45  CBM  CBL  109.72  3.000
 2WA  H44  CBM  CBL  109.90  3.000
 2WA  CBN  CBM  CBL  112.18  3.000
 2WA  H47  CBN  H46  106.04  3.000
 2WA  H47  CBN  CBO  109.22  3.000
 2WA  H46  CBN  CBO  109.36  3.000
 2WA  H47  CBN  CBM  109.12  3.000
 2WA  H46  CBN  CBM  109.41  3.000
 2WA  CBO  CBN  CBM  113.41  3.000
 2WA  H49  CBO  H48  106.08  3.000
 2WA  H49  CBO  CBP  109.40  3.000
 2WA  H48  CBO  CBP  109.33  3.000
 2WA  H49  CBO  CBN  109.45  3.000
 2WA  H48  CBO  CBN  109.29  3.000
 2WA  CBP  CBO  CBN  113.05  3.000
 2WA  H51  CBP  H50  106.03  3.000
 2WA  H51  CBP  CBQ  109.25  3.000
 2WA  H50  CBP  CBQ  109.29  3.000
 2WA  H51  CBP  CBO  109.19  3.000
 2WA  H50  CBP  CBO  109.30  3.000
 2WA  CBQ  CBP  CBO  113.51  3.000
 2WA  H53  CBQ  H52  106.06  3.000
 2WA  H53  CBQ  CBR  109.34  3.000
 2WA  H52  CBQ  CBR  109.32  3.000
 2WA  H53  CBQ  CBP  109.38  3.000
 2WA  H52  CBQ  CBP  109.31  3.000
 2WA  CBR  CBQ  CBP  113.17  3.000
 2WA  H55  CBR  H54  106.03  3.000
 2WA  H55  CBR  CBS  109.27  3.000
 2WA  H54  CBR  CBS  109.27  3.000
 2WA  H55  CBR  CBQ  109.24  3.000
 2WA  H54  CBR  CBQ  109.28  3.000
 2WA  CBS  CBR  CBQ  113.47  3.000
 2WA  H57  CBS  H56  106.06  3.000
 2WA  H57  CBS  CBT  109.33  3.000
 2WA  H56  CBS  CBT  109.33  3.000
 2WA  H57  CBS  CBR  109.35  3.000
 2WA  H56  CBS  CBR  109.32  3.000
 2WA  CBT  CBS  CBR  113.21  3.000
 2WA  H59  CBT  H58  106.03  3.000
 2WA  H59  CBT  CBU  109.28  3.000
 2WA  H58  CBT  CBU  109.27  3.000
 2WA  H59  CBT  CBS  109.26  3.000
 2WA  H58  CBT  CBS  109.27  3.000
 2WA  CBU  CBT  CBS  113.46  3.000
 2WA  H61  CBU  H60  106.05  3.000
 2WA  H61  CBU  CBV  109.33  3.000
 2WA  H60  CBU  CBV  109.33  3.000
 2WA  H61  CBU  CBT  109.33  3.000
 2WA  H60  CBU  CBT  109.33  3.000
 2WA  CBV  CBU  CBT  113.22  3.000
 2WA  H63  CBV  H62  106.03  3.000
 2WA  H63  CBV  CBW  109.28  3.000
 2WA  H62  CBV  CBW  109.27  3.000
 2WA  H63  CBV  CBU  109.26  3.000
 2WA  H62  CBV  CBU  109.27  3.000
 2WA  CBW  CBV  CBU  113.47  3.000
 2WA  H65  CBW  H64  106.03  3.000
 2WA  H65  CBW  CBX  109.27  3.000
 2WA  H64  CBW  CBX  109.29  3.000
 2WA  H65  CBW  CBV  109.38  3.000
 2WA  H64  CBW  CBV  109.37  3.000
 2WA  CBX  CBW  CBV  113.25  3.000
 2WA  H67  CBX  H66  106.02  3.000
 2WA  H67  CBX  CBY  109.47  3.000
 2WA  H66  CBX  CBY  109.45  3.000
 2WA  H67  CBX  CBW  109.26  3.000
 2WA  H66  CBX  CBW  109.24  3.000
 2WA  CBY  CBX  CBW  113.14  3.000
 2WA  H70  CBY  H69  107.61  3.000
 2WA  H70  CBY  H68  107.55  3.000
 2WA  H69  CBY  H68  107.51  3.000
 2WA  H70  CBY  CBX  111.43  3.000
 2WA  H69  CBY  CBX  111.27  3.000
 2WA  H68  CBY  CBX  111.28  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
 2WA  Var_01  CAU  CAV  CAW  CAX  -177.76   0.0  2
 2WA  Var_02  CBB  CBC  CBD  CBE  -179.58  30.0  3
 2WA  Var_03  CBA  CBB  CBC  CBD   179.98  30.0  3
 2WA  Var_04  CAZ  CBA  CBB  CBC  -179.25  30.0  3
 2WA  Var_05  CAY  CAZ  CBA  CBB  -179.38  30.0  3
 2WA  Var_06  CAX  CAY  CAZ  CBA  -178.97  30.0  3
 2WA  Var_07  CAW  CAX  CAY  CAZ   179.51  30.0  3
 2WA  Var_08  CAV  CAW  CAX  CAY   119.25  30.0  3
 2WA  Var_09  CAT  CAU  CAV  CAW   118.11  30.0  3
 2WA  Var_10  CAS  CAT  CAU  CAV   178.12  30.0  2
 2WA  Var_11  CAR  CAS  CAT  CAU   179.89  30.0  1
 2WA  Var_12  CAQ  CAR  CAS  CAT   179.16  30.0  2
 2WA  Var_13  CAP  CAQ  CAR  CAS   178.89  30.0  3
 2WA  Var_14  CAO  CAP  CAQ  CAR   173.30  30.0  1
 2WA  Var_15  CBN  CBM  CBL  CBK   178.33  30.0  3
 2WA  Var_16  CBO  CBN  CBM  CBL   178.55  30.0  3
 2WA  Var_17  CBP  CBO  CBN  CBM  -179.10  30.0  1
 2WA  Var_18  CBQ  CBP  CBO  CBN   179.61  30.0  3
 2WA  Var_19  CBR  CBQ  CBP  CBO  -179.72  30.0  3
 2WA  Var_20  CBS  CBR  CBQ  CBP   179.83  30.0  3
 2WA  Var_21  CBT  CBS  CBR  CBQ  -179.91  30.0  3
 2WA  Var_22  CBU  CBT  CBS  CBR   179.98  30.0  3
 2WA  Var_23  CBV  CBU  CBT  CBS  -179.98  30.0  3
 2WA  Var_24  CBW  CBV  CBU  CBT   180.00  30.0  3
 2WA  Var_25  CBX  CBW  CBV  CBU   179.99  30.0  1
 2WA  Var_26  CBY  CBX  CBW  CBV  -179.97  30.0  3
 2WA  Var_27  H1   CBE  CBD  CBC   179.21  30.0  3
 2WA  Var_28  H38  CBI  OBJ  CBK    65.89  30.0  1
 2WA  Var_29  H68  CBY  CBX  CBW   -60.00  30.0  3

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
 2WA  chir_01  CAO  OAD  OAN  CAP  negativ
 2WA  chir_02  CAM  OAN  CAL  CBI  negativ
 2WA  chir_03  CBK  OBJ  OCC  CBL  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
 2WA  plan-1  CAX  0.020
 2WA  plan-1  CAW  0.020
 2WA  plan-1  CAV  0.020
 2WA  plan-1  CAU  0.020
 2WA  plan-1  H18  0.020
 2WA  plan-1  H19  0.020

