# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 08:42:43 2020
#   Inital geometry file: a 255 line input string
#   Ligand name: (1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO)CO[C@H](O)CCCCCC/C=C/CCCCCCCCC
#
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
 2WM  2WM  (1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol  ligand  122  44  .  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_2WM
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
 2WM  CBF  C  CH3   0  -0.662   20.4457   6.4927  -0.5390
 2WM  CBE  C  CH2   0  -0.418   19.7185   5.1992  -0.1995
 2WM  CBD  C  CH2   0  -0.406   18.2236   5.2663  -0.4879
 2WM  CBC  C  CH2   0  -0.411   17.4869   3.9754  -0.1551
 2WM  CBB  C  CH2   0  -0.412   15.9913   4.0420  -0.4386
 2WM  CBA  C  CH2   0  -0.412   15.2588   2.7495  -0.1025
 2WM  CAZ  C  CH2   0  -0.412   13.7617   2.8106  -0.3797
 2WM  CAY  C  CH2   0  -0.412   13.0365   1.5168  -0.0329
 2WM  CAX  C  CH2   0  -0.412   11.5375   1.5674  -0.3020
 2WM  CAW  C  CH2   0  -0.412   10.8232   0.2727   0.0636
 2WM  CAV  C  CH2   0  -0.412    9.3223   0.3071  -0.1981
 2WM  CAU  C  CH2   0  -0.412    8.6227  -0.9886   0.1920
 2WM  CAT  C  CH2   0  -0.412    7.1191  -0.9720  -0.0552
 2WM  CAS  C  CH2   0  -0.411    6.4370  -2.2677   0.3652
 2WM  CAR  C  CH2   0  -0.413    4.9313  -2.2713   0.1320
 2WM  CAQ  C  CH2   0  -0.417    4.2717  -3.5675   0.5861
 2WM  CAP  C  CH2   0  -0.496    2.7647  -3.5765   0.3630
 2WM  CAO  C  CH1   0   0.299    2.1153  -4.8944   0.7584
 2WM  OAD  O  OH1   0  -0.656    2.3680  -5.2378   2.0915
 2WM  OAN  O  O2    0  -0.500    0.7507  -4.7878   0.4806
 2WM  CAM  C  CH1   0  -0.019    0.0213  -5.9942   0.3831
 2WM  CAL  C  CH2   0  -0.163   -0.4427  -6.5279   1.7347
 2WM  OAK  O  OH1   0  -0.661   -1.0853  -5.5267   2.4830
 2WM  CBI  C  CH2   0  -0.165   -1.0915  -5.7891  -0.6272
 2WM  OBJ  O  O2    0  -0.487   -2.0067  -4.8156  -0.1862
 2WM  CBK  C  CH1   0   0.310   -3.1193  -4.6553  -1.0172
 2WM  OCC  O  OH1   0  -0.664   -2.7752  -4.1200  -2.2636
 2WM  CBL  C  CH2   0  -0.502   -4.1330  -3.8031  -0.2725
 2WM  CBM  C  CH2   0  -0.418   -5.4300  -3.6161  -1.0496
 2WM  CBN  C  CH2   0  -0.413   -6.4667  -2.7981  -0.2906
 2WM  CBO  C  CH2   0  -0.413   -7.7738  -2.6532  -1.0592
 2WM  CBP  C  CH2   0  -0.416   -8.8132  -1.8038  -0.3395
 2WM  CBQ  C  CH2   0  -0.479  -10.1483  -1.7594  -1.0815
 2WM  CBR  C  C1    0  -0.212  -11.1757  -0.9189  -0.3907
 2WM  CBS  C  C1    0  -0.212  -11.8644   0.0662  -0.9601
 2WM  CBT  C  CH2   0  -0.478  -12.9037   0.9056  -0.2861
 2WM  CBU  C  CH2   0  -0.417  -12.6499   2.4030  -0.4550
 2WM  CBV  C  CH2   0  -0.413  -13.7388   3.2688   0.1660
 2WM  CBW  C  CH2   0  -0.412  -13.5344   4.7567  -0.0916
 2WM  CBX  C  CH2   0  -0.411  -14.6181   5.6333   0.5240
 2WM  CBY  C  CH2   0  -0.411  -14.4376   7.1145   0.2139
 2WM  CBZ  C  CH2   0  -0.406  -15.5110   7.9979   0.8370
 2WM  CCA  C  CH2   0  -0.418  -15.3428   9.4762   0.5059
 2WM  CCB  C  CH3   0  -0.663  -16.4129  10.3509   1.1443
 2WM  H1   H  HCH3  0   0.215   20.3470   6.7336  -1.5994
 2WM  H2   H  HCH3  0   0.215   20.0386   7.3331   0.0269
 2WM  H3   H  HCH3  0   0.225   21.5107   6.4274  -0.3134
 2WM  H4   H  HCH2  0   0.210   20.1580   4.3710  -0.7644
 2WM  H5   H  HCH2  0   0.210   19.8708   4.9578   0.8570
 2WM  H6   H  HCH2  0   0.205   17.7819   6.0937   0.0790
 2WM  H7   H  HCH2  0   0.205   18.0708   5.5113  -1.5450
 2WM  H8   H  HCH2  0   0.206   17.9277   3.1490  -0.7241
 2WM  H9   H  HCH2  0   0.206   17.6431   3.7296   0.9014
 2WM  H10  H  HCH2  0   0.206   15.5501   4.8681   0.1303
 2WM  H11  H  HCH2  0   0.206   15.8339   4.2865  -1.4951
 2WM  H12  H  HCH2  0   0.206   15.6998   1.9239  -0.6725
 2WM  H13  H  HCH2  0   0.206   15.4197   2.5049   0.9534
 2WM  H14  H  HCH2  0   0.206   13.3204   3.6378   0.1876
 2WM  H15  H  HCH2  0   0.206   13.5984   3.0493  -1.4366
 2WM  H16  H  HCH2  0   0.206   13.4787   0.6899  -0.6001
 2WM  H17  H  HCH2  0   0.206   13.2041   1.2793   1.0237
 2WM  H18  H  HCH2  0   0.206   11.0949   2.3976   0.2598
 2WM  H19  H  HCH2  0   0.206   11.3662   1.7942  -1.3602
 2WM  H20  H  HCH2  0   0.206   11.2694  -0.5576  -0.4954
 2WM  H21  H  HCH2  0   0.206   10.9979   0.0497   1.1222
 2WM  H22  H  HCH2  0   0.206    8.8757   1.1416   0.3542
 2WM  H23  H  HCH2  0   0.206    9.1429   0.5163  -1.2585
 2WM  H24  H  HCH2  0   0.206    9.0711  -1.8226  -0.3597
 2WM  H25  H  HCH2  0   0.206    8.8097  -1.1950   1.2519
 2WM  H26  H  HCH2  0   0.206    6.6700  -0.1325   0.4873
 2WM  H27  H  HCH2  0   0.207    6.9267  -0.7834  -1.1172
 2WM  H28  H  HCH2  0   0.207    6.8889  -3.1068  -0.1756
 2WM  H29  H  HCH2  0   0.206    6.6363  -2.4521   1.4268
 2WM  H30  H  HCH2  0   0.209    4.4780  -1.4270   0.6632
 2WM  H31  H  HCH2  0   0.209    4.7263  -2.1057  -0.9313
 2WM  H32  H  HCH2  0   0.212    4.7251  -4.4086   0.0495
 2WM  H33  H  HCH2  0   0.215    4.4903  -3.7286   1.6452
 2WM  H34  H  HCH2  0   0.227    2.2986  -2.7579   0.9246
 2WM  H35  H  HCH2  0   0.229    2.5522  -3.3893  -0.6933
 2WM  H36  H  HCH1  0   0.195    2.5555  -5.7151   0.1737
 2WM  H37  H  HOH1  0   0.444    2.0576  -4.5216   2.6589
 2WM  H38  H  HCH1  0   0.223    0.6515  -6.7849  -0.0530
 2WM  H39  H  HCH2  0   0.183   -1.1039  -7.3847   1.5385
 2WM  H40  H  HCH2  0   0.209    0.4269  -6.9236   2.2677
 2WM  H41  H  HOH1  0   0.450   -1.1246  -5.8285   3.3941
 2WM  H42  H  HCH2  0   0.215   -0.6431  -5.5103  -1.5885
 2WM  H43  H  HCH2  0   0.200   -1.5949  -6.7546  -0.7791
 2WM  H44  H  HCH1  0   0.190   -3.5574  -5.6380  -1.2475
 2WM  H45  H  HOH1  0   0.447   -2.5497  -3.1888  -2.1490
 2WM  H46  H  HCH2  0   0.232   -4.3479  -4.2791   0.6881
 2WM  H47  H  HCH2  0   0.227   -3.6867  -2.8272  -0.0449
 2WM  H48  H  HCH2  0   0.216   -5.2237  -3.1301  -2.0072
 2WM  H49  H  HCH2  0   0.213   -5.8531  -4.5976  -1.2918
 2WM  H50  H  HCH2  0   0.210   -6.6672  -3.2667   0.6791
 2WM  H51  H  HCH2  0   0.210   -6.0572  -1.8063  -0.0690
 2WM  H52  H  HCH2  0   0.210   -7.5707  -2.2170  -2.0435
 2WM  H53  H  HCH2  0   0.209   -8.1900  -3.6486  -1.2516
 2WM  H54  H  HCH2  0   0.212   -8.9760  -2.1997   0.6688
 2WM  H55  H  HCH2  0   0.216   -8.4307  -0.7864  -0.2094
 2WM  H56  H  HCH2  0   0.225   -9.9962  -1.3940  -2.1019
 2WM  H57  H  HCH2  0   0.225  -10.5226  -2.7858  -1.1758
 2WM  H58  H  H     0   0.224  -11.3612  -1.1535   0.6566
 2WM  H59  H  H     0   0.224  -11.6742   0.2976  -2.0075
 2WM  H60  H  HCH2  0   0.225  -13.8868   0.6729  -0.7120
 2WM  H61  H  HCH2  0   0.226  -12.9613   0.6500   0.7764
 2WM  H62  H  HCH2  0   0.216  -11.6803   2.6614  -0.0173
 2WM  H63  H  HCH2  0   0.211  -12.5717   2.6337  -1.5233
 2WM  H64  H  HCH2  0   0.208  -14.7128   2.9641  -0.2330
 2WM  H65  H  HCH2  0   0.209  -13.7825   3.0854   1.2453
 2WM  H66  H  HCH2  0   0.207  -12.5570   5.0637   0.2967
 2WM  H67  H  HCH2  0   0.206  -13.4984   4.9315  -1.1728
 2WM  H68  H  HCH2  0   0.206  -15.5987   5.3049   0.1618
 2WM  H69  H  HCH2  0   0.206  -14.6319   5.4872   1.6099
 2WM  H70  H  HCH2  0   0.206  -13.4523   7.4414   0.5645
 2WM  H71  H  HCH2  0   0.206  -14.4348   7.2576  -0.8725
 2WM  H72  H  HCH2  0   0.205  -16.4983   7.6623   0.5000
 2WM  H73  H  HCH2  0   0.205  -15.5027   7.8673   1.9251
 2WM  H74  H  HCH2  0   0.210  -14.3536   9.8101   0.8344
 2WM  H75  H  HCH2  0   0.209  -15.3610   9.6069  -0.5806
 2WM  H76  H  HCH3  0   0.226  -16.2719  11.4040   0.8981
 2WM  H77  H  HCH3  0   0.216  -17.4103  10.0638   0.8063
 2WM  H78  H  HCH3  0   0.215  -16.3967  10.2609   2.2322

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
 2WM  CBT  CBS  single  1.496  0.020  1.496
 2WM  CBT  CBU  single  1.528  0.020  1.528
 2WM  CCA  CCB  single  1.522  0.020  1.522
 2WM  CCA  CBZ  single  1.524  0.020  1.524
 2WM  CBS  CBR  double  1.330  0.020  1.330
 2WM  CBU  CBV  single  1.524  0.020  1.524
 2WM  CBR  CBQ  single  1.496  0.020  1.496
 2WM  CBQ  CBP  single  1.528  0.020  1.528
 2WM  CBZ  CBY  single  1.523  0.020  1.523
 2WM  CBW  CBV  single  1.524  0.020  1.524
 2WM  CBW  CBX  single  1.524  0.020  1.524
 2WM  CBY  CBX  single  1.524  0.020  1.524
 2WM  CBN  CBO  single  1.523  0.020  1.523
 2WM  CBN  CBM  single  1.523  0.020  1.523
 2WM  CBP  CBO  single  1.523  0.020  1.523
 2WM  CBM  CBL  single  1.523  0.020  1.523
 2WM  OCC  CBK  single  1.399  0.020  1.399
 2WM  CBL  CBK  single  1.519  0.020  1.519
 2WM  CBK  OBJ  single  1.398  0.020  1.398
 2WM  OBJ  CBI  single  1.407  0.020  1.407
 2WM  OAK  CAL  single  1.405  0.020  1.405
 2WM  OAN  CAM  single  1.413  0.020  1.413
 2WM  OAN  CAO  single  1.397  0.020  1.397
 2WM  CAL  CAM  single  1.525  0.020  1.525
 2WM  CBI  CAM  single  1.517  0.020  1.517
 2WM  CAP  CAO  single  1.522  0.020  1.522
 2WM  CAP  CAQ  single  1.523  0.020  1.523
 2WM  CAO  OAD  single  1.400  0.020  1.400
 2WM  CAQ  CAR  single  1.524  0.020  1.524
 2WM  CBF  CBE  single  1.522  0.020  1.522
 2WM  CAR  CAS  single  1.524  0.020  1.524
 2WM  CBE  CBD  single  1.524  0.020  1.524
 2WM  CAS  CAT  single  1.523  0.020  1.523
 2WM  CAT  CAU  single  1.524  0.020  1.524
 2WM  CBD  CBC  single  1.523  0.020  1.523
 2WM  CBC  CBB  single  1.524  0.020  1.524
 2WM  CAU  CAV  single  1.523  0.020  1.523
 2WM  CBB  CBA  single  1.523  0.020  1.523
 2WM  CAV  CAW  single  1.524  0.020  1.524
 2WM  CAX  CAW  single  1.523  0.020  1.523
 2WM  CAX  CAY  single  1.524  0.020  1.524
 2WM  CBA  CAZ  single  1.524  0.020  1.524
 2WM  CAZ  CAY  single  1.523  0.020  1.523
 2WM  CBF  H1   single  0.970  0.020  1.090
 2WM  CBF  H2   single  0.970  0.020  1.090
 2WM  CBF  H3   single  0.970  0.020  1.090
 2WM  CBE  H4   single  0.970  0.020  1.090
 2WM  CBE  H5   single  0.970  0.020  1.090
 2WM  CBD  H6   single  0.970  0.020  1.090
 2WM  CBD  H7   single  0.970  0.020  1.090
 2WM  CBC  H8   single  0.970  0.020  1.090
 2WM  CBC  H9   single  0.970  0.020  1.090
 2WM  CBB  H10  single  0.970  0.020  1.090
 2WM  CBB  H11  single  0.970  0.020  1.090
 2WM  CBA  H12  single  0.970  0.020  1.090
 2WM  CBA  H13  single  0.970  0.020  1.090
 2WM  CAZ  H14  single  0.970  0.020  1.090
 2WM  CAZ  H15  single  0.970  0.020  1.090
 2WM  CAY  H16  single  0.970  0.020  1.090
 2WM  CAY  H17  single  0.970  0.020  1.090
 2WM  CAX  H18  single  0.970  0.020  1.090
 2WM  CAX  H19  single  0.970  0.020  1.090
 2WM  CAW  H20  single  0.970  0.020  1.090
 2WM  CAW  H21  single  0.970  0.020  1.090
 2WM  CAV  H22  single  0.970  0.020  1.090
 2WM  CAV  H23  single  0.970  0.020  1.090
 2WM  CAU  H24  single  0.970  0.020  1.090
 2WM  CAU  H25  single  0.970  0.020  1.090
 2WM  CAT  H26  single  0.970  0.020  1.090
 2WM  CAT  H27  single  0.970  0.020  1.090
 2WM  CAS  H28  single  0.970  0.020  1.090
 2WM  CAS  H29  single  0.970  0.020  1.090
 2WM  CAR  H30  single  0.970  0.020  1.090
 2WM  CAR  H31  single  0.970  0.020  1.090
 2WM  CAQ  H32  single  0.970  0.020  1.090
 2WM  CAQ  H33  single  0.970  0.020  1.090
 2WM  CAP  H34  single  0.970  0.020  1.090
 2WM  CAP  H35  single  0.970  0.020  1.090
 2WM  CAO  H36  single  0.970  0.020  1.090
 2WM  OAD  H37  single  0.850  0.020  0.980
 2WM  CAM  H38  single  0.970  0.020  1.090
 2WM  CAL  H39  single  0.970  0.020  1.090
 2WM  CAL  H40  single  0.970  0.020  1.090
 2WM  OAK  H41  single  0.850  0.020  0.980
 2WM  CBI  H42  single  0.970  0.020  1.090
 2WM  CBI  H43  single  0.970  0.020  1.090
 2WM  CBK  H44  single  0.970  0.020  1.090
 2WM  OCC  H45  single  0.850  0.020  0.980
 2WM  CBL  H46  single  0.970  0.020  1.090
 2WM  CBL  H47  single  0.970  0.020  1.090
 2WM  CBM  H48  single  0.970  0.020  1.090
 2WM  CBM  H49  single  0.970  0.020  1.090
 2WM  CBN  H50  single  0.970  0.020  1.090
 2WM  CBN  H51  single  0.970  0.020  1.090
 2WM  CBO  H52  single  0.970  0.020  1.090
 2WM  CBO  H53  single  0.970  0.020  1.090
 2WM  CBP  H54  single  0.970  0.020  1.090
 2WM  CBP  H55  single  0.970  0.020  1.090
 2WM  CBQ  H56  single  0.970  0.020  1.090
 2WM  CBQ  H57  single  0.970  0.020  1.090
 2WM  CBR  H58  single  0.930  0.020  1.080
 2WM  CBS  H59  single  0.930  0.020  1.080
 2WM  CBT  H60  single  0.970  0.020  1.090
 2WM  CBT  H61  single  0.970  0.020  1.090
 2WM  CBU  H62  single  0.970  0.020  1.090
 2WM  CBU  H63  single  0.970  0.020  1.090
 2WM  CBV  H64  single  0.970  0.020  1.090
 2WM  CBV  H65  single  0.970  0.020  1.090
 2WM  CBW  H66  single  0.970  0.020  1.090
 2WM  CBW  H67  single  0.970  0.020  1.090
 2WM  CBX  H68  single  0.970  0.020  1.090
 2WM  CBX  H69  single  0.970  0.020  1.090
 2WM  CBY  H70  single  0.970  0.020  1.090
 2WM  CBY  H71  single  0.970  0.020  1.090
 2WM  CBZ  H72  single  0.970  0.020  1.090
 2WM  CBZ  H73  single  0.970  0.020  1.090
 2WM  CCA  H74  single  0.970  0.020  1.090
 2WM  CCA  H75  single  0.970  0.020  1.090
 2WM  CCB  H76  single  0.970  0.020  1.090
 2WM  CCB  H77  single  0.970  0.020  1.090
 2WM  CCB  H78  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
 2WM  H3   CBF  H2   107.64  3.000
 2WM  H3   CBF  H1   107.60  3.000
 2WM  H2   CBF  H1   107.45  3.000
 2WM  H3   CBF  CBE  111.68  3.000
 2WM  H2   CBF  CBE  111.12  3.000
 2WM  H1   CBF  CBE  111.15  3.000
 2WM  H5   CBE  H4   105.99  3.000
 2WM  H5   CBE  CBD  109.20  3.000
 2WM  H4   CBE  CBD  109.24  3.000
 2WM  H5   CBE  CBF  109.65  3.000
 2WM  H4   CBE  CBF  109.64  3.000
 2WM  CBD  CBE  CBF  112.89  3.000
 2WM  H7   CBD  H6   105.90  3.000
 2WM  H7   CBD  CBC  109.44  3.000
 2WM  H6   CBD  CBC  109.39  3.000
 2WM  H7   CBD  CBE  109.22  3.000
 2WM  H6   CBD  CBE  109.31  3.000
 2WM  CBC  CBD  CBE  113.31  3.000
 2WM  H9   CBC  H8   105.91  3.000
 2WM  H9   CBC  CBB  109.21  3.000
 2WM  H8   CBC  CBB  109.34  3.000
 2WM  H9   CBC  CBD  109.38  3.000
 2WM  H8   CBC  CBD  109.34  3.000
 2WM  CBB  CBC  CBD  113.39  3.000
 2WM  H11  CBB  H10  105.94  3.000
 2WM  H11  CBB  CBA  109.45  3.000
 2WM  H10  CBB  CBA  109.36  3.000
 2WM  H11  CBB  CBC  109.28  3.000
 2WM  H10  CBB  CBC  109.37  3.000
 2WM  CBA  CBB  CBC  113.20  3.000
 2WM  H13  CBA  H12  105.90  3.000
 2WM  H13  CBA  CAZ  109.18  3.000
 2WM  H12  CBA  CAZ  109.33  3.000
 2WM  H13  CBA  CBB  109.36  3.000
 2WM  H12  CBA  CBB  109.33  3.000
 2WM  CAZ  CBA  CBB  113.48  3.000
 2WM  H15  CAZ  H14  105.95  3.000
 2WM  H15  CAZ  CAY  109.49  3.000
 2WM  H14  CAZ  CAY  109.36  3.000
 2WM  H15  CAZ  CBA  109.31  3.000
 2WM  H14  CAZ  CBA  109.37  3.000
 2WM  CAY  CAZ  CBA  113.10  3.000
 2WM  H17  CAY  H16  105.89  3.000
 2WM  H17  CAY  CAX  109.15  3.000
 2WM  H16  CAY  CAX  109.30  3.000
 2WM  H17  CAY  CAZ  109.32  3.000
 2WM  H16  CAY  CAZ  109.32  3.000
 2WM  CAX  CAY  CAZ  113.57  3.000
 2WM  H19  CAX  H18  105.98  3.000
 2WM  H19  CAX  CAW  109.54  3.000
 2WM  H18  CAX  CAW  109.36  3.000
 2WM  H19  CAX  CAY  109.34  3.000
 2WM  H18  CAX  CAY  109.39  3.000
 2WM  CAW  CAX  CAY  112.99  3.000
 2WM  H21  CAW  H20  105.88  3.000
 2WM  H21  CAW  CAV  109.11  3.000
 2WM  H20  CAW  CAV  109.30  3.000
 2WM  H21  CAW  CAX  109.28  3.000
 2WM  H20  CAW  CAX  109.31  3.000
 2WM  CAV  CAW  CAX  113.67  3.000
 2WM  H23  CAV  H22  106.00  3.000
 2WM  H23  CAV  CAU  109.57  3.000
 2WM  H22  CAV  CAU  109.36  3.000
 2WM  H23  CAV  CAW  109.38  3.000
 2WM  H22  CAV  CAW  109.40  3.000
 2WM  CAU  CAV  CAW  112.90  3.000
 2WM  H25  CAU  H24  105.89  3.000
 2WM  H25  CAU  CAT  109.10  3.000
 2WM  H24  CAU  CAT  109.28  3.000
 2WM  H25  CAU  CAV  109.24  3.000
 2WM  H24  CAU  CAV  109.30  3.000
 2WM  CAT  CAU  CAV  113.73  3.000
 2WM  H27  CAT  H26  106.03  3.000
 2WM  H27  CAT  CAS  109.59  3.000
 2WM  H26  CAT  CAS  109.36  3.000
 2WM  H27  CAT  CAU  109.41  3.000
 2WM  H26  CAT  CAU  109.41  3.000
 2WM  CAS  CAT  CAU  112.81  3.000
 2WM  H29  CAS  H28  105.92  3.000
 2WM  H29  CAS  CAR  109.12  3.000
 2WM  H28  CAS  CAR  109.28  3.000
 2WM  H29  CAS  CAT  109.21  3.000
 2WM  H28  CAS  CAT  109.30  3.000
 2WM  CAR  CAS  CAT  113.72  3.000
 2WM  H31  CAR  H30  106.06  3.000
 2WM  H31  CAR  CAQ  109.69  3.000
 2WM  H30  CAR  CAQ  109.39  3.000
 2WM  H31  CAR  CAS  109.46  3.000
 2WM  H30  CAR  CAS  109.44  3.000
 2WM  CAQ  CAR  CAS  112.59  3.000
 2WM  H33  CAQ  H32  106.17  3.000
 2WM  H33  CAQ  CAP  109.80  3.000
 2WM  H32  CAQ  CAP  109.46  3.000
 2WM  H33  CAQ  CAR  109.12  3.000
 2WM  H32  CAQ  CAR  109.15  3.000
 2WM  CAP  CAQ  CAR  112.93  3.000
 2WM  H35  CAP  H34  106.51  3.000
 2WM  H35  CAP  CAO  108.44  3.000
 2WM  H34  CAP  CAO  109.39  3.000
 2WM  H35  CAP  CAQ  109.43  3.000
 2WM  H34  CAP  CAQ  109.94  3.000
 2WM  CAO  CAP  CAQ  112.91  3.000
 2WM  H36  CAO  OAN  110.01  3.000
 2WM  H36  CAO  OAD  104.54  3.000
 2WM  OAN  CAO  OAD  112.62  3.000
 2WM  H36  CAO  CAP  109.72  3.000
 2WM  OAD  CAO  CAP  112.52  3.000
 2WM  OAN  CAO  CAP  107.41  3.000
 2WM  H37  OAD  CAO  108.65  3.000
 2WM  CAM  OAN  CAO  116.93  3.000
 2WM  H38  CAM  CBI  104.66  3.000
 2WM  H38  CAM  CAL  105.89  3.000
 2WM  CBI  CAM  CAL  114.47  3.000
 2WM  H38  CAM  OAN  110.18  3.000
 2WM  CBI  CAM  OAN  108.01  3.000
 2WM  CAL  CAM  OAN  113.24  3.000
 2WM  H40  CAL  H39  106.44  3.000
 2WM  H40  CAL  OAK  111.20  3.000
 2WM  H39  CAL  OAK  112.03  3.000
 2WM  H40  CAL  CAM  108.45  3.000
 2WM  H39  CAL  CAM  107.30  3.000
 2WM  OAK  CAL  CAM  111.20  3.000
 2WM  H41  OAK  CAL  107.46  3.000
 2WM  H43  CBI  H42  106.82  3.000
 2WM  H43  CBI  OBJ  110.67  3.000
 2WM  H42  CBI  OBJ  111.39  3.000
 2WM  H43  CBI  CAM  108.01  3.000
 2WM  H42  CBI  CAM  108.56  3.000
 2WM  OBJ  CBI  CAM  111.22  3.000
 2WM  CBK  OBJ  CBI  114.25  3.000
 2WM  H44  CBK  CBL  109.75  3.000
 2WM  H44  CBK  OCC  104.66  3.000
 2WM  CBL  CBK  OCC  112.71  3.000
 2WM  H44  CBK  OBJ  109.81  3.000
 2WM  CBL  CBK  OBJ  107.70  3.000
 2WM  OCC  CBK  OBJ  112.18  3.000
 2WM  H45  OCC  CBK  108.71  3.000
 2WM  H47  CBL  H46  106.55  3.000
 2WM  H47  CBL  CBM  110.06  3.000
 2WM  H46  CBL  CBM  109.53  3.000
 2WM  H47  CBL  CBK  109.22  3.000
 2WM  H46  CBL  CBK  108.52  3.000
 2WM  CBM  CBL  CBK  112.76  3.000
 2WM  H49  CBM  H48  106.10  3.000
 2WM  H49  CBM  CBN  109.16  3.000
 2WM  H48  CBM  CBN  109.03  3.000
 2WM  H49  CBM  CBL  109.36  3.000
 2WM  H48  CBM  CBL  109.91  3.000
 2WM  CBN  CBM  CBL  113.03  3.000
 2WM  H51  CBN  H50  106.05  3.000
 2WM  H51  CBN  CBO  109.68  3.000
 2WM  H50  CBN  CBO  109.29  3.000
 2WM  H51  CBN  CBM  109.42  3.000
 2WM  H50  CBN  CBM  109.63  3.000
 2WM  CBO  CBN  CBM  112.56  3.000
 2WM  H53  CBO  H52  105.92  3.000
 2WM  H53  CBO  CBP  109.29  3.000
 2WM  H52  CBO  CBP  109.20  3.000
 2WM  H53  CBO  CBN  109.15  3.000
 2WM  H52  CBO  CBN  109.40  3.000
 2WM  CBP  CBO  CBN  113.59  3.000
 2WM  H55  CBP  H54  106.17  3.000
 2WM  H55  CBP  CBQ  109.63  3.000
 2WM  H54  CBP  CBQ  109.12  3.000
 2WM  H55  CBP  CBO  109.64  3.000
 2WM  H54  CBP  CBO  109.56  3.000
 2WM  CBQ  CBP  CBO  112.52  3.000
 2WM  H57  CBQ  H56  106.25  3.000
 2WM  H57  CBQ  CBR  109.34  3.000
 2WM  H56  CBQ  CBR  109.78  3.000
 2WM  H57  CBQ  CBP  108.22  3.000
 2WM  H56  CBQ  CBP  109.94  3.000
 2WM  CBR  CBQ  CBP  113.08  3.000
 2WM  H58  CBR  CBS  118.89  3.000
 2WM  H58  CBR  CBQ  116.09  3.000
 2WM  CBS  CBR  CBQ  125.02  3.000
 2WM  H59  CBS  CBT  115.80  3.000
 2WM  H59  CBS  CBR  118.59  3.000
 2WM  CBT  CBS  CBR  125.61  3.000
 2WM  H61  CBT  H60  106.28  3.000
 2WM  H61  CBT  CBU  110.18  3.000
 2WM  H60  CBT  CBU  108.30  3.000
 2WM  H61  CBT  CBS  110.05  3.000
 2WM  H60  CBT  CBS  109.19  3.000
 2WM  CBU  CBT  CBS  112.62  3.000
 2WM  H63  CBU  H62  106.08  3.000
 2WM  H63  CBU  CBV  109.19  3.000
 2WM  H62  CBU  CBV  109.63  3.000
 2WM  H63  CBU  CBT  109.02  3.000
 2WM  H62  CBU  CBT  109.53  3.000
 2WM  CBV  CBU  CBT  113.15  3.000
 2WM  H65  CBV  H64  106.06  3.000
 2WM  H65  CBV  CBW  109.59  3.000
 2WM  H64  CBV  CBW  109.22  3.000
 2WM  H65  CBV  CBU  109.57  3.000
 2WM  H64  CBV  CBU  109.20  3.000
 2WM  CBW  CBV  CBU  112.96  3.000
 2WM  H67  CBW  H66  106.00  3.000
 2WM  H67  CBW  CBX  109.29  3.000
 2WM  H66  CBW  CBX  109.28  3.000
 2WM  H67  CBW  CBV  109.08  3.000
 2WM  H66  CBW  CBV  109.47  3.000
 2WM  CBX  CBW  CBV  113.46  3.000
 2WM  H69  CBX  H68  106.05  3.000
 2WM  H69  CBX  CBY  109.43  3.000
 2WM  H68  CBX  CBY  109.27  3.000
 2WM  H69  CBX  CBW  109.43  3.000
 2WM  H68  CBX  CBW  109.30  3.000
 2WM  CBY  CBX  CBW  113.12  3.000
 2WM  H71  CBY  H70  106.02  3.000
 2WM  H71  CBY  CBZ  109.36  3.000
 2WM  H70  CBY  CBZ  109.25  3.000
 2WM  H71  CBY  CBX  109.20  3.000
 2WM  H70  CBY  CBX  109.36  3.000
 2WM  CBZ  CBY  CBX  113.38  3.000
 2WM  H73  CBZ  H72  106.01  3.000
 2WM  H73  CBZ  CCA  109.29  3.000
 2WM  H72  CBZ  CCA  109.24  3.000
 2WM  H73  CBZ  CBY  109.37  3.000
 2WM  H72  CBZ  CBY  109.36  3.000
 2WM  CCA  CBZ  CBY  113.31  3.000
 2WM  H75  CCA  H74  106.05  3.000
 2WM  H75  CCA  CCB  109.63  3.000
 2WM  H74  CCA  CCB  109.51  3.000
 2WM  H75  CCA  CBZ  109.25  3.000
 2WM  H74  CCA  CBZ  109.30  3.000
 2WM  CCB  CCA  CBZ  112.87  3.000
 2WM  H78  CCB  H77  107.48  3.000
 2WM  H78  CCB  H76  107.61  3.000
 2WM  H77  CCB  H76  107.59  3.000
 2WM  H78  CCB  CCA  111.11  3.000
 2WM  H77  CCB  CCA  111.18  3.000
 2WM  H76  CCB  CCA  111.67  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
 2WM  Var_01  CBT  CBS  CBR  CBQ   179.36   0.0  2
 2WM  Var_02  CBC  CBD  CBE  CBF   179.85  30.0  3
 2WM  Var_03  CBB  CBC  CBD  CBE   179.82  30.0  3
 2WM  Var_04  CBA  CBB  CBC  CBD  -179.92  30.0  3
 2WM  Var_05  CAZ  CBA  CBB  CBC   179.82  30.0  3
 2WM  Var_06  CAY  CAZ  CBA  CBB  -179.65  30.0  3
 2WM  Var_07  CAX  CAY  CAZ  CBA   179.83  30.0  3
 2WM  Var_08  CAW  CAX  CAY  CAZ  -179.37  30.0  1
 2WM  Var_09  CAV  CAW  CAX  CAY   179.93  30.0  3
 2WM  Var_10  CAU  CAV  CAW  CAX  -179.18  30.0  1
 2WM  Var_11  CAT  CAU  CAV  CAW   179.70  30.0  1
 2WM  Var_12  CAS  CAT  CAU  CAV  -178.97  30.0  1
 2WM  Var_13  CAR  CAS  CAT  CAU   179.77  30.0  1
 2WM  Var_14  CAQ  CAR  CAS  CAT  -178.88  30.0  1
 2WM  Var_15  CAP  CAQ  CAR  CAS   179.70  30.0  1
 2WM  Var_16  CAO  CAP  CAQ  CAR   177.41  30.0  1
 2WM  Var_17  CBN  CBM  CBL  CBK   178.25  30.0  1
 2WM  Var_18  CBO  CBN  CBM  CBL  -178.27  30.0  2
 2WM  Var_19  CBP  CBO  CBN  CBM  -178.27  30.0  3
 2WM  Var_20  CBQ  CBP  CBO  CBN  -175.77  30.0  2
 2WM  Var_21  CBR  CBQ  CBP  CBO  -179.54  30.0  1
 2WM  Var_22  CBS  CBR  CBQ  CBP   127.33  30.0  2
 2WM  Var_23  CBU  CBT  CBS  CBR   128.11  30.0  2
 2WM  Var_24  CBV  CBU  CBT  CBS   177.08  30.0  3
 2WM  Var_25  CBW  CBV  CBU  CBT  -175.85  30.0  3
 2WM  Var_26  CBX  CBW  CBV  CBU   179.96  30.0  1
 2WM  Var_27  CBY  CBX  CBW  CBV  -177.65  30.0  3
 2WM  Var_28  CBZ  CBY  CBX  CBW  -179.49  30.0  1
 2WM  Var_29  CCA  CBZ  CBY  CBX  -179.00  30.0  2
 2WM  Var_30  CCB  CCA  CBZ  CBY  -179.45  30.0  1
 2WM  Var_31  H1   CBF  CBE  CBD   -60.55  30.0  3
 2WM  Var_32  H42  CBI  OBJ  CBK    63.82  30.0  3
 2WM  Var_33  H76  CCB  CCA  CBZ   179.78  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
 2WM  chir_01  CAO  OAN  CAP  OAD  negativ
 2WM  chir_02  CAM  OAN  CAL  CBI  negativ
 2WM  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
 2WM  plan-1  CBQ  0.020
 2WM  plan-1  CBR  0.020
 2WM  plan-1  CBS  0.020
 2WM  plan-1  CBT  0.020
 2WM  plan-1  H58  0.020
 2WM  plan-1  H59  0.020

