# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:20:23 2020
#   Inital geometry file: a 255 line input string
#   Ligand name: (1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC\C=C/CCCCCC[C@H](O)OC[C@H](CO)O[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
 3WM  3WM  (1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol  ligand  120  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_3WM
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
 3WM  CBF  C  CH3   0  -0.662  -13.4129   9.5067  -2.8444
 3WM  CBE  C  CH2   0  -0.418  -12.9625   8.0527  -2.8830
 3WM  CBD  C  CH2   0  -0.406  -12.5297   7.5322  -1.5180
 3WM  CBC  C  CH2   0  -0.412  -12.0634   6.0818  -1.5410
 3WM  CBB  C  CH2   0  -0.411  -11.6373   5.5697  -0.1709
 3WM  CBA  C  CH2   0  -0.412  -11.1600   4.1226  -0.1831
 3WM  CAZ  C  CH2   0  -0.413  -10.7406   3.6244   1.1939
 3WM  CAY  C  CH2   0  -0.414  -10.2524   2.1811   1.1975
 3WM  CAX  C  CH2   0  -0.480   -9.8378   1.7088   2.5912
 3WM  CAW  C  C1    0  -0.213   -9.3886   0.2820   2.6186
 3WM  CAV  C  C1    0  -0.211   -8.1685  -0.1246   2.9580
 3WM  CAU  C  CH2   0  -0.479   -7.6976  -1.5440   2.9817
 3WM  CAT  C  CH2   0  -0.415   -6.5275  -1.7895   2.0284
 3WM  CAS  C  CH2   0  -0.414   -5.9622  -3.1998   2.1340
 3WM  CAR  C  CH2   0  -0.413   -4.7996  -3.4490   1.1818
 3WM  CAQ  C  CH2   0  -0.418   -4.2028  -4.8443   1.3172
 3WM  CAP  C  CH2   0  -0.501   -3.0569  -5.0778   0.3411
 3WM  CAO  C  CH1   0   0.293   -2.3723  -6.4227   0.5187
 3WM  OAD  O  OH1   0  -0.661   -3.2536  -7.5044   0.4115
 3WM  OAN  O  O2    0  -0.502   -1.3463  -6.4880  -0.4285
 3WM  CAM  C  CH1   0  -0.032   -0.4254  -7.5519  -0.2727
 3WM  CAL  C  CH2   0  -0.160   -0.4358  -8.4344  -1.5079
 3WM  OAK  O  OH1   0  -0.661   -0.1277  -7.6986  -2.6652
 3WM  CBI  C  CH2   0  -0.145    0.9336  -7.0117   0.1331
 3WM  OBJ  O  O2    0  -0.483    1.4164  -6.0833  -0.8059
 3WM  CBK  C  CH1   0   0.310    2.6054  -5.4542  -0.4301
 3WM  OCC  O  OH1   0  -0.664    3.6848  -6.3445  -0.3972
 3WM  CBL  C  CH2   0  -0.503    2.8298  -4.2894  -1.3805
 3WM  CBM  C  CH2   0  -0.417    4.0952  -3.5019  -1.0661
 3WM  CBN  C  CH2   0  -0.413    4.2760  -2.2879  -1.9686
 3WM  CBO  C  CH2   0  -0.413    5.5761  -1.5416  -1.6980
 3WM  CBP  C  CH2   0  -0.414    5.7413  -0.2907  -2.5503
 3WM  CBQ  C  CH2   0  -0.488    7.0953   0.3910  -2.3500
 3WM  CBR  C  C1    0  -0.208    7.2160   1.6454  -3.1576
 3WM  CBS  C  C1    0  -0.218    7.5391   2.8659  -2.7316
 3WM  CBT  C  CH2   0  -0.488    7.9276   3.2825  -1.3476
 3WM  CBU  C  CH2   0  -0.412    9.3866   3.7406  -1.2876
 3WM  CBV  C  CH2   0  -0.413    9.8237   4.1868   0.1012
 3WM  CBW  C  CH2   0  -0.412   11.2729   4.6566   0.1406
 3WM  CBX  C  CH2   0  -0.411   11.7392   5.0811   1.5271
 3WM  CBY  C  CH2   0  -0.411   13.1873   5.5552   1.5500
 3WM  CBZ  C  CH2   0  -0.406   13.6656   5.9782   2.9327
 3WM  CCA  C  CH2   0  -0.419   15.1151   6.4491   2.9502
 3WM  CCB  C  CH3   0  -0.662   15.5828   6.8764   4.3344
 3WM  H1   H  HCH3  0   0.226  -13.7243   9.8588  -3.8284
 3WM  H2   H  HCH3  0   0.215  -14.2552   9.6414  -2.1629
 3WM  H3   H  HCH3  0   0.215  -12.6068  10.1580  -2.5002
 3WM  H4   H  HCH2  0   0.210  -13.7724   7.4256  -3.2686
 3WM  H5   H  HCH2  0   0.210  -12.1341   7.9450  -3.5898
 3WM  H6   H  HCH2  0   0.205  -11.7247   8.1655  -1.1279
 3WM  H7   H  HCH2  0   0.206  -13.3619   7.6348  -0.8127
 3WM  H8   H  HCH2  0   0.206  -12.8661   5.4470  -1.9330
 3WM  H9   H  HCH2  0   0.206  -11.2279   5.9803  -2.2423
 3WM  H10  H  HCH2  0   0.206  -10.8397   6.2101   0.2227
 3WM  H11  H  HCH2  0   0.206  -12.4751   5.6683   0.5281
 3WM  H12  H  HCH2  0   0.207  -11.9552   3.4797  -0.5767
 3WM  H13  H  HCH2  0   0.207  -10.3187   4.0233  -0.8777
 3WM  H14  H  HCH2  0   0.208   -9.9508   4.2737   1.5884
 3WM  H15  H  HCH2  0   0.209  -11.5841   3.7215   1.8861
 3WM  H16  H  HCH2  0   0.212  -11.0406   1.5274   0.8084
 3WM  H17  H  HCH2  0   0.214   -9.4040   2.0769   0.5138
 3WM  H18  H  HCH2  0   0.225   -9.0418   2.3550   2.9737
 3WM  H19  H  HCH2  0   0.224  -10.6905   1.8339   3.2682
 3WM  H20  H  H     0   0.225  -10.1309  -0.4614   2.3312
 3WM  H21  H  H     0   0.224   -7.4282   0.6239   3.2379
 3WM  H22  H  HCH2  0   0.224   -7.3761  -1.7998   3.9981
 3WM  H23  H  HCH2  0   0.226   -8.5231  -2.2201   2.7391
 3WM  H24  H  HCH2  0   0.216   -6.8514  -1.5968   1.0006
 3WM  H25  H  HCH2  0   0.213   -5.7330  -1.0646   2.2376
 3WM  H26  H  HCH2  0   0.209   -5.6339  -3.3803   3.1637
 3WM  H27  H  HCH2  0   0.210   -6.7565  -3.9286   1.9379
 3WM  H28  H  HCH2  0   0.210   -5.1351  -3.2952   0.1501
 3WM  H29  H  HCH2  0   0.209   -4.0188  -2.7012   1.3597
 3WM  H30  H  HCH2  0   0.213   -3.8473  -4.9857   2.3439
 3WM  H31  H  HCH2  0   0.216   -4.9870  -5.5902   1.1597
 3WM  H32  H  HCH2  0   0.227   -3.4241  -4.9945  -0.6889
 3WM  H33  H  HCH2  0   0.232   -2.3061  -4.2926   0.4669
 3WM  H34  H  HCH1  0   0.197   -1.9620  -6.5002   1.5358
 3WM  H35  H  HOH1  0   0.446   -3.7480  -7.4231  -0.4134
 3WM  H36  H  HCH1  0   0.233   -0.7207  -8.2159   0.5512
 3WM  H37  H  HCH2  0   0.187    0.2772  -9.2533  -1.3386
 3WM  H38  H  HCH2  0   0.202   -1.4306  -8.8937  -1.5777
 3WM  H39  H  HOH1  0   0.451   -0.2750  -8.2739  -3.4209
 3WM  H40  H  HCH2  0   0.205    0.8393  -6.5379   1.1222
 3WM  H41  H  HCH2  0   0.201    1.6177  -7.8602   0.2552
 3WM  H42  H  HCH1  0   0.188    2.5232  -5.0809   0.6018
 3WM  H43  H  HOH1  0   0.445    3.9108  -6.5927  -1.3017
 3WM  H44  H  HCH2  0   0.227    2.8701  -4.6667  -2.4094
 3WM  H45  H  HCH2  0   0.231    1.9615  -3.6270  -1.3250
 3WM  H46  H  HCH2  0   0.213    4.0725  -3.1710  -0.0219
 3WM  H47  H  HCH2  0   0.215    4.9698  -4.1513  -1.1601
 3WM  H48  H  HCH2  0   0.210    4.2536  -2.6056  -3.0168
 3WM  H49  H  HCH2  0   0.210    3.4273  -1.6074  -1.8403
 3WM  H50  H  HCH2  0   0.210    5.6248  -1.2645  -0.6391
 3WM  H51  H  HCH2  0   0.209    6.4214  -2.2167  -1.8715
 3WM  H52  H  HCH2  0   0.212    5.6215  -0.5477  -3.6084
 3WM  H53  H  HCH2  0   0.216    4.9397   0.4176  -2.3180
 3WM  H54  H  HCH2  0   0.229    7.2545   0.5871  -1.2871
 3WM  H55  H  HCH2  0   0.228    7.8826  -0.3102  -2.6508
 3WM  H56  H  H     0   0.225    6.9966   1.5285  -4.2166
 3WM  H57  H  H     0   0.226    7.5669   3.6613  -3.4721
 3WM  H58  H  HCH2  0   0.226    7.2867   4.1099  -1.0230
 3WM  H59  H  HCH2  0   0.228    7.7714   2.4736  -0.6307
 3WM  H60  H  HCH2  0   0.215   10.0315   2.9241  -1.6279
 3WM  H61  H  HCH2  0   0.212    9.5362   4.5608  -1.9977
 3WM  H62  H  HCH2  0   0.208    9.1693   4.9932   0.4509
 3WM  H63  H  HCH2  0   0.208    9.6893   3.3602   0.8074
 3WM  H64  H  HCH2  0   0.206   11.9227   3.8556  -0.2298
 3WM  H65  H  HCH2  0   0.207   11.3995   5.4926  -0.5559
 3WM  H66  H  HCH2  0   0.206   11.0893   5.8796   1.9024
 3WM  H67  H  HCH2  0   0.206   11.6205   4.2432   2.2228
 3WM  H68  H  HCH2  0   0.206   13.8354   4.7572   1.1703
 3WM  H69  H  HCH2  0   0.206   13.3037   6.3937   0.8545
 3WM  H70  H  HCH2  0   0.205   13.0201   6.7783   3.3126
 3WM  H71  H  HCH2  0   0.205   13.5496   5.1409   3.6298
 3WM  H72  H  HCH2  0   0.210   15.7590   5.6472   2.5750
 3WM  H73  H  HCH2  0   0.210   15.2326   7.2823   2.2503
 3WM  H74  H  HCH3  0   0.225   16.6215   7.2084   4.3237
 3WM  H75  H  HCH3  0   0.215   14.9762   7.6994   4.7169
 3WM  H76  H  HCH3  0   0.216   15.5054   6.0538   5.0475

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
 3WM  CBB  CBA  single  1.524  0.020  1.524
 3WM  CBB  CBC  single  1.523  0.020  1.523
 3WM  CBD  CBC  single  1.524  0.020  1.524
 3WM  CBD  CBE  single  1.524  0.020  1.524
 3WM  CBA  CAZ  single  1.523  0.020  1.523
 3WM  CBF  CBE  single  1.523  0.020  1.523
 3WM  CAZ  CAY  single  1.524  0.020  1.524
 3WM  CAY  CAX  single  1.529  0.020  1.529
 3WM  CAW  CAX  single  1.496  0.020  1.496
 3WM  CAW  CAV  double  1.330  0.020  1.330
 3WM  CAU  CAV  single  1.496  0.020  1.496
 3WM  CAU  CAT  single  1.529  0.020  1.529
 3WM  CAS  CAT  single  1.523  0.020  1.523
 3WM  CAS  CAR  single  1.523  0.020  1.523
 3WM  CAP  CAO  single  1.520  0.020  1.520
 3WM  CAP  CAQ  single  1.523  0.020  1.523
 3WM  OAD  CAO  single  1.399  0.020  1.399
 3WM  CAO  OAN  single  1.398  0.020  1.398
 3WM  CAR  CAQ  single  1.524  0.020  1.524
 3WM  OAN  CAM  single  1.416  0.020  1.416
 3WM  CAM  CAL  single  1.518  0.020  1.518
 3WM  CAM  CBI  single  1.518  0.020  1.518
 3WM  CAL  OAK  single  1.406  0.020  1.406
 3WM  CBI  OBJ  single  1.406  0.020  1.406
 3WM  CBL  CBK  single  1.520  0.020  1.520
 3WM  CBL  CBM  single  1.523  0.020  1.523
 3WM  OBJ  CBK  single  1.397  0.020  1.397
 3WM  CBN  CBO  single  1.523  0.020  1.523
 3WM  CBN  CBM  single  1.523  0.020  1.523
 3WM  OCC  CBK  single  1.400  0.020  1.400
 3WM  CBO  CBP  single  1.523  0.020  1.523
 3WM  CBR  CBS  double  1.332  0.020  1.332
 3WM  CBR  CBQ  single  1.497  0.020  1.497
 3WM  CBP  CBQ  single  1.529  0.020  1.529
 3WM  CBS  CBT  single  1.497  0.020  1.497
 3WM  CBT  CBU  single  1.530  0.020  1.530
 3WM  CBU  CBV  single  1.523  0.020  1.523
 3WM  CBV  CBW  single  1.524  0.020  1.524
 3WM  CBW  CBX  single  1.523  0.020  1.523
 3WM  CBX  CBY  single  1.524  0.020  1.524
 3WM  CBY  CBZ  single  1.523  0.020  1.523
 3WM  CBZ  CCA  single  1.524  0.020  1.524
 3WM  CCA  CCB  single  1.522  0.020  1.522
 3WM  CBF  H1   single  0.970  0.020  1.090
 3WM  CBF  H2   single  0.970  0.020  1.090
 3WM  CBF  H3   single  0.970  0.020  1.090
 3WM  CBE  H4   single  0.970  0.020  1.090
 3WM  CBE  H5   single  0.970  0.020  1.090
 3WM  CBD  H6   single  0.970  0.020  1.090
 3WM  CBD  H7   single  0.970  0.020  1.090
 3WM  CBC  H8   single  0.970  0.020  1.090
 3WM  CBC  H9   single  0.970  0.020  1.090
 3WM  CBB  H10  single  0.970  0.020  1.090
 3WM  CBB  H11  single  0.970  0.020  1.090
 3WM  CBA  H12  single  0.970  0.020  1.090
 3WM  CBA  H13  single  0.970  0.020  1.090
 3WM  CAZ  H14  single  0.970  0.020  1.090
 3WM  CAZ  H15  single  0.970  0.020  1.090
 3WM  CAY  H16  single  0.970  0.020  1.090
 3WM  CAY  H17  single  0.970  0.020  1.090
 3WM  CAX  H18  single  0.970  0.020  1.090
 3WM  CAX  H19  single  0.970  0.020  1.090
 3WM  CAW  H20  single  0.930  0.020  1.080
 3WM  CAV  H21  single  0.930  0.020  1.080
 3WM  CAU  H22  single  0.970  0.020  1.090
 3WM  CAU  H23  single  0.970  0.020  1.090
 3WM  CAT  H24  single  0.970  0.020  1.090
 3WM  CAT  H25  single  0.970  0.020  1.090
 3WM  CAS  H26  single  0.970  0.020  1.090
 3WM  CAS  H27  single  0.970  0.020  1.090
 3WM  CAR  H28  single  0.970  0.020  1.090
 3WM  CAR  H29  single  0.970  0.020  1.090
 3WM  CAQ  H30  single  0.970  0.020  1.090
 3WM  CAQ  H31  single  0.970  0.020  1.090
 3WM  CAP  H32  single  0.970  0.020  1.090
 3WM  CAP  H33  single  0.970  0.020  1.090
 3WM  CAO  H34  single  0.970  0.020  1.090
 3WM  OAD  H35  single  0.850  0.020  0.980
 3WM  CAM  H36  single  0.970  0.020  1.090
 3WM  CAL  H37  single  0.970  0.020  1.090
 3WM  CAL  H38  single  0.970  0.020  1.090
 3WM  OAK  H39  single  0.850  0.020  0.980
 3WM  CBI  H40  single  0.970  0.020  1.090
 3WM  CBI  H41  single  0.970  0.020  1.090
 3WM  CBK  H42  single  0.970  0.020  1.090
 3WM  OCC  H43  single  0.850  0.020  0.980
 3WM  CBL  H44  single  0.970  0.020  1.090
 3WM  CBL  H45  single  0.970  0.020  1.090
 3WM  CBM  H46  single  0.970  0.020  1.090
 3WM  CBM  H47  single  0.970  0.020  1.090
 3WM  CBN  H48  single  0.970  0.020  1.090
 3WM  CBN  H49  single  0.970  0.020  1.090
 3WM  CBO  H50  single  0.970  0.020  1.090
 3WM  CBO  H51  single  0.970  0.020  1.090
 3WM  CBP  H52  single  0.970  0.020  1.090
 3WM  CBP  H53  single  0.970  0.020  1.090
 3WM  CBQ  H54  single  0.970  0.020  1.090
 3WM  CBQ  H55  single  0.970  0.020  1.090
 3WM  CBR  H56  single  0.930  0.020  1.080
 3WM  CBS  H57  single  0.930  0.020  1.080
 3WM  CBT  H58  single  0.970  0.020  1.090
 3WM  CBT  H59  single  0.970  0.020  1.090
 3WM  CBU  H60  single  0.970  0.020  1.090
 3WM  CBU  H61  single  0.970  0.020  1.090
 3WM  CBV  H62  single  0.970  0.020  1.090
 3WM  CBV  H63  single  0.970  0.020  1.090
 3WM  CBW  H64  single  0.970  0.020  1.090
 3WM  CBW  H65  single  0.970  0.020  1.090
 3WM  CBX  H66  single  0.970  0.020  1.090
 3WM  CBX  H67  single  0.970  0.020  1.090
 3WM  CBY  H68  single  0.970  0.020  1.090
 3WM  CBY  H69  single  0.970  0.020  1.090
 3WM  CBZ  H70  single  0.970  0.020  1.090
 3WM  CBZ  H71  single  0.970  0.020  1.090
 3WM  CCA  H72  single  0.970  0.020  1.090
 3WM  CCA  H73  single  0.970  0.020  1.090
 3WM  CCB  H74  single  0.970  0.020  1.090
 3WM  CCB  H75  single  0.970  0.020  1.090
 3WM  CCB  H76  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
 3WM  H3   CBF  H2   107.41  3.000
 3WM  H3   CBF  H1   107.61  3.000
 3WM  H2   CBF  H1   107.64  3.000
 3WM  H3   CBF  CBE  111.05  3.000
 3WM  H2   CBF  CBE  111.22  3.000
 3WM  H1   CBF  CBE  111.71  3.000
 3WM  H5   CBE  H4   106.04  3.000
 3WM  H5   CBE  CBD  109.27  3.000
 3WM  H4   CBE  CBD  109.27  3.000
 3WM  H5   CBE  CBF  109.53  3.000
 3WM  H4   CBE  CBF  109.71  3.000
 3WM  CBD  CBE  CBF  112.80  3.000
 3WM  H7   CBD  H6   105.94  3.000
 3WM  H7   CBD  CBC  109.35  3.000
 3WM  H6   CBD  CBC  109.31  3.000
 3WM  H7   CBD  CBE  109.20  3.000
 3WM  H6   CBD  CBE  109.27  3.000
 3WM  CBC  CBD  CBE  113.49  3.000
 3WM  H9   CBC  H8   106.02  3.000
 3WM  H9   CBC  CBB  109.35  3.000
 3WM  H8   CBC  CBB  109.38  3.000
 3WM  H9   CBC  CBD  109.34  3.000
 3WM  H8   CBC  CBD  109.43  3.000
 3WM  CBB  CBC  CBD  113.08  3.000
 3WM  H11  CBB  H10  105.95  3.000
 3WM  H11  CBB  CBA  109.28  3.000
 3WM  H10  CBB  CBA  109.26  3.000
 3WM  H11  CBB  CBC  109.25  3.000
 3WM  H10  CBB  CBC  109.28  3.000
 3WM  CBA  CBB  CBC  113.55  3.000
 3WM  H13  CBA  H12  106.04  3.000
 3WM  H13  CBA  CAZ  109.40  3.000
 3WM  H12  CBA  CAZ  109.43  3.000
 3WM  H13  CBA  CBB  109.37  3.000
 3WM  H12  CBA  CBB  109.44  3.000
 3WM  CAZ  CBA  CBB  112.93  3.000
 3WM  H15  CAZ  H14  105.96  3.000
 3WM  H15  CAZ  CAY  109.21  3.000
 3WM  H14  CAZ  CAY  109.24  3.000
 3WM  H15  CAZ  CBA  109.28  3.000
 3WM  H14  CAZ  CBA  109.27  3.000
 3WM  CAY  CAZ  CBA  113.59  3.000
 3WM  H17  CAY  H16  106.20  3.000
 3WM  H17  CAY  CAX  109.26  3.000
 3WM  H16  CAY  CAX  109.55  3.000
 3WM  H17  CAY  CAZ  109.69  3.000
 3WM  H16  CAY  CAZ  109.51  3.000
 3WM  CAX  CAY  CAZ  112.44  3.000
 3WM  H19  CAX  H18  106.41  3.000
 3WM  H19  CAX  CAW  109.34  3.000
 3WM  H18  CAX  CAW  109.77  3.000
 3WM  H19  CAX  CAY  108.48  3.000
 3WM  H18  CAX  CAY  109.48  3.000
 3WM  CAW  CAX  CAY  113.13  3.000
 3WM  H20  CAW  CAV  118.94  3.000
 3WM  H20  CAW  CAX  116.19  3.000
 3WM  CAV  CAW  CAX  124.87  3.000
 3WM  H21  CAV  CAU  115.72  3.000
 3WM  H21  CAV  CAW  118.61  3.000
 3WM  CAU  CAV  CAW  125.66  3.000
 3WM  H23  CAU  H22  106.42  3.000
 3WM  H23  CAU  CAT  109.87  3.000
 3WM  H22  CAU  CAT  108.43  3.000
 3WM  H23  CAU  CAV  110.20  3.000
 3WM  H22  CAU  CAV  109.18  3.000
 3WM  CAT  CAU  CAV  112.54  3.000
 3WM  H25  CAT  H24  106.10  3.000
 3WM  H25  CAT  CAS  109.28  3.000
 3WM  H24  CAT  CAS  109.75  3.000
 3WM  H25  CAT  CAU  109.24  3.000
 3WM  H24  CAT  CAU  109.31  3.000
 3WM  CAS  CAT  CAU  112.92  3.000
 3WM  H27  CAS  H26  106.01  3.000
 3WM  H27  CAS  CAR  109.43  3.000
 3WM  H26  CAS  CAR  109.38  3.000
 3WM  H27  CAS  CAT  109.53  3.000
 3WM  H26  CAS  CAT  109.20  3.000
 3WM  CAR  CAS  CAT  113.04  3.000
 3WM  H29  CAR  H28  105.97  3.000
 3WM  H29  CAR  CAQ  109.36  3.000
 3WM  H28  CAR  CAQ  109.40  3.000
 3WM  H29  CAR  CAS  109.31  3.000
 3WM  H28  CAR  CAS  109.39  3.000
 3WM  CAQ  CAR  CAS  113.15  3.000
 3WM  H31  CAQ  H30  106.24  3.000
 3WM  H31  CAQ  CAP  110.03  3.000
 3WM  H30  CAQ  CAP  109.67  3.000
 3WM  H31  CAQ  CAR  109.32  3.000
 3WM  H30  CAQ  CAR  109.18  3.000
 3WM  CAP  CAQ  CAR  112.22  3.000
 3WM  H33  CAP  H32  106.46  3.000
 3WM  H33  CAP  CAO  108.22  3.000
 3WM  H32  CAP  CAO  109.14  3.000
 3WM  H33  CAP  CAQ  109.43  3.000
 3WM  H32  CAP  CAQ  109.77  3.000
 3WM  CAO  CAP  CAQ  113.56  3.000
 3WM  H34  CAO  OAN  110.47  3.000
 3WM  H34  CAO  OAD  104.56  3.000
 3WM  OAN  CAO  OAD  111.97  3.000
 3WM  H34  CAO  CAP  109.80  3.000
 3WM  OAN  CAO  CAP  107.03  3.000
 3WM  OAD  CAO  CAP  113.04  3.000
 3WM  H35  OAD  CAO  108.84  3.000
 3WM  CAM  OAN  CAO  115.97  3.000
 3WM  H36  CAM  CBI  104.80  3.000
 3WM  H36  CAM  CAL  104.89  3.000
 3WM  CBI  CAM  CAL  115.50  3.000
 3WM  H36  CAM  OAN  111.22  3.000
 3WM  CBI  CAM  OAN  110.14  3.000
 3WM  CAL  CAM  OAN  110.05  3.000
 3WM  H38  CAL  H37  106.62  3.000
 3WM  H38  CAL  OAK  111.43  3.000
 3WM  H37  CAL  OAK  112.00  3.000
 3WM  H38  CAL  CAM  107.52  3.000
 3WM  H37  CAL  CAM  107.66  3.000
 3WM  OAK  CAL  CAM  111.35  3.000
 3WM  H39  OAK  CAL  107.48  3.000
 3WM  H41  CBI  H40  106.64  3.000
 3WM  H41  CBI  OBJ  111.78  3.000
 3WM  H40  CBI  OBJ  110.21  3.000
 3WM  H41  CBI  CAM  108.23  3.000
 3WM  H40  CBI  CAM  108.46  3.000
 3WM  OBJ  CBI  CAM  111.35  3.000
 3WM  CBK  OBJ  CBI  114.21  3.000
 3WM  H42  CBK  CBL  109.72  3.000
 3WM  H42  CBK  OCC  104.55  3.000
 3WM  CBL  CBK  OCC  112.85  3.000
 3WM  H42  CBK  OBJ  109.97  3.000
 3WM  OCC  CBK  OBJ  112.11  3.000
 3WM  CBL  CBK  OBJ  107.62  3.000
 3WM  H43  OCC  CBK  108.80  3.000
 3WM  H45  CBL  H44  106.57  3.000
 3WM  H45  CBL  CBM  109.63  3.000
 3WM  H44  CBL  CBM  109.94  3.000
 3WM  H45  CBL  CBK  108.37  3.000
 3WM  H44  CBL  CBK  109.17  3.000
 3WM  CBM  CBL  CBK  112.95  3.000
 3WM  H47  CBM  H46  106.13  3.000
 3WM  H47  CBM  CBN  109.12  3.000
 3WM  H46  CBM  CBN  109.05  3.000
 3WM  H47  CBM  CBL  109.85  3.000
 3WM  H46  CBM  CBL  109.61  3.000
 3WM  CBN  CBM  CBL  112.85  3.000
 3WM  H49  CBN  H48  106.04  3.000
 3WM  H49  CBN  CBO  109.64  3.000
 3WM  H48  CBN  CBO  109.24  3.000
 3WM  H49  CBN  CBM  109.50  3.000
 3WM  H48  CBN  CBM  109.46  3.000
 3WM  CBO  CBN  CBM  112.74  3.000
 3WM  H51  CBO  H50  105.94  3.000
 3WM  H51  CBO  CBP  109.51  3.000
 3WM  H50  CBO  CBP  109.17  3.000
 3WM  H51  CBO  CBN  109.17  3.000
 3WM  H50  CBO  CBN  109.48  3.000
 3WM  CBP  CBO  CBN  113.31  3.000
 3WM  H53  CBP  H52  106.06  3.000
 3WM  H53  CBP  CBQ  109.41  3.000
 3WM  H52  CBP  CBQ  109.15  3.000
 3WM  H53  CBP  CBO  109.47  3.000
 3WM  H52  CBP  CBO  109.64  3.000
 3WM  CBQ  CBP  CBO  112.89  3.000
 3WM  H55  CBQ  H54  106.09  3.000
 3WM  H55  CBQ  CBR  109.27  3.000
 3WM  H54  CBQ  CBR  111.27  3.000
 3WM  H55  CBQ  CBP  108.35  3.000
 3WM  H54  CBQ  CBP  109.66  3.000
 3WM  CBR  CBQ  CBP  111.98  3.000
 3WM  H56  CBR  CBS  117.29  3.000
 3WM  H56  CBR  CBQ  114.77  3.000
 3WM  CBS  CBR  CBQ  127.93  3.000
 3WM  H57  CBS  CBT  114.81  3.000
 3WM  H57  CBS  CBR  117.30  3.000
 3WM  CBT  CBS  CBR  127.84  3.000
 3WM  H59  CBT  H58  106.33  3.000
 3WM  H59  CBT  CBU  109.41  3.000
 3WM  H58  CBT  CBU  108.65  3.000
 3WM  H59  CBT  CBS  111.33  3.000
 3WM  H58  CBT  CBS  109.41  3.000
 3WM  CBU  CBT  CBS  111.53  3.000
 3WM  H61  CBU  H60  106.05  3.000
 3WM  H61  CBU  CBV  109.43  3.000
 3WM  H60  CBU  CBV  109.45  3.000
 3WM  H61  CBU  CBT  109.21  3.000
 3WM  H60  CBU  CBT  109.04  3.000
 3WM  CBV  CBU  CBT  113.40  3.000
 3WM  H63  CBV  H62  106.04  3.000
 3WM  H63  CBV  CBW  109.43  3.000
 3WM  H62  CBV  CBW  109.44  3.000
 3WM  H63  CBV  CBU  109.37  3.000
 3WM  H62  CBV  CBU  109.59  3.000
 3WM  CBW  CBV  CBU  112.76  3.000
 3WM  H65  CBW  H64  105.92  3.000
 3WM  H65  CBW  CBX  109.31  3.000
 3WM  H64  CBW  CBX  109.26  3.000
 3WM  H65  CBW  CBV  109.19  3.000
 3WM  H64  CBW  CBV  109.26  3.000
 3WM  CBX  CBW  CBV  113.62  3.000
 3WM  H67  CBX  H66  105.99  3.000
 3WM  H67  CBX  CBY  109.35  3.000
 3WM  H66  CBX  CBY  109.37  3.000
 3WM  H67  CBX  CBW  109.37  3.000
 3WM  H66  CBX  CBW  109.47  3.000
 3WM  CBY  CBX  CBW  113.04  3.000
 3WM  H69  CBY  H68  105.93  3.000
 3WM  H69  CBY  CBZ  109.30  3.000
 3WM  H68  CBY  CBZ  109.33  3.000
 3WM  H69  CBY  CBX  109.24  3.000
 3WM  H68  CBY  CBX  109.28  3.000
 3WM  CBZ  CBY  CBX  113.48  3.000
 3WM  H71  CBZ  H70  105.96  3.000
 3WM  H71  CBZ  CCA  109.24  3.000
 3WM  H70  CBZ  CCA  109.31  3.000
 3WM  H71  CBZ  CBY  109.40  3.000
 3WM  H70  CBZ  CBY  109.42  3.000
 3WM  CCA  CBZ  CBY  113.26  3.000
 3WM  H73  CCA  H72  105.99  3.000
 3WM  H73  CCA  CCB  109.56  3.000
 3WM  H72  CCA  CCB  109.67  3.000
 3WM  H73  CCA  CBZ  109.26  3.000
 3WM  H72  CCA  CBZ  109.22  3.000
 3WM  CCB  CCA  CBZ  112.91  3.000
 3WM  H76  CCB  H75  107.46  3.000
 3WM  H76  CCB  H74  107.66  3.000
 3WM  H75  CCB  H74  107.64  3.000
 3WM  H76  CCB  CCA  111.15  3.000
 3WM  H75  CCB  CCA  111.07  3.000
 3WM  H74  CCB  CCA  111.66  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
 3WM  Var_01  CAU  CAV  CAW  CAX  -179.51   0.0  2
 3WM  Var_02  CBT  CBS  CBR  CBQ     3.18   0.0  2
 3WM  Var_03  CBC  CBD  CBE  CBF  -179.46  30.0  1
 3WM  Var_04  CBB  CBC  CBD  CBE  -179.81  30.0  3
 3WM  Var_05  CBA  CBB  CBC  CBD  -179.62  30.0  1
 3WM  Var_06  CAZ  CBA  CBB  CBC  -179.87  30.0  3
 3WM  Var_07  CAY  CAZ  CBA  CBB  -179.65  30.0  3
 3WM  Var_08  CAX  CAY  CAZ  CBA   179.97  30.0  3
 3WM  Var_09  CAW  CAX  CAY  CAZ   178.54  30.0  3
 3WM  Var_10  CAV  CAW  CAX  CAY   117.74  30.0  1
 3WM  Var_11  CAT  CAU  CAV  CAW   119.41  30.0  1
 3WM  Var_12  CAS  CAT  CAU  CAV   174.98  30.0  3
 3WM  Var_13  CAR  CAS  CAT  CAU   179.79  30.0  1
 3WM  Var_14  CAQ  CAR  CAS  CAT   178.13  30.0  3
 3WM  Var_15  CAP  CAQ  CAR  CAS   179.11  30.0  3
 3WM  Var_16  CAO  CAP  CAQ  CAR   175.76  30.0  1
 3WM  Var_17  CBN  CBM  CBL  CBK  -176.68  30.0  3
 3WM  Var_18  CBO  CBN  CBM  CBL  -177.17  30.0  1
 3WM  Var_19  CBP  CBO  CBN  CBM  -177.45  30.0  3
 3WM  Var_20  CBQ  CBP  CBO  CBN  -175.55  30.0  3
 3WM  Var_21  CBR  CBQ  CBP  CBO  -177.85  30.0  3
 3WM  Var_22  CBS  CBR  CBQ  CBP   126.48  30.0  2
 3WM  Var_23  CBU  CBT  CBS  CBR   113.49  30.0  3
 3WM  Var_24  CBV  CBU  CBT  CBS   179.47  30.0  3
 3WM  Var_25  CBW  CBV  CBU  CBT  -179.27  30.0  3
 3WM  Var_26  CBX  CBW  CBV  CBU  -178.84  30.0  3
 3WM  Var_27  CBY  CBX  CBW  CBV  -179.69  30.0  3
 3WM  Var_28  CBZ  CBY  CBX  CBW  -179.82  30.0  3
 3WM  Var_29  CCA  CBZ  CBY  CBX   179.90  30.0  3
 3WM  Var_30  CCB  CCA  CBZ  CBY   179.71  30.0  3
 3WM  Var_31  H1   CBF  CBE  CBD  -179.65  30.0  3
 3WM  Var_32  H40  CBI  OBJ  CBK    53.90  30.0  1
 3WM  Var_33  H74  CCB  CCA  CBZ   179.96  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
 3WM  chir_01  CAO  CAP  OAD  OAN  negativ
 3WM  chir_02  CAM  OAN  CAL  CBI  negativ
 3WM  chir_03  CBK  OBJ  OCC  CBL  negativ

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
 3WM  plan-1  CAX  0.020
 3WM  plan-1  CAW  0.020
 3WM  plan-1  CAV  0.020
 3WM  plan-1  CAU  0.020
 3WM  plan-1  H20  0.020
 3WM  plan-1  H21  0.020
 3WM  plan-2  CBQ  0.020
 3WM  plan-2  CBR  0.020
 3WM  plan-2  CBS  0.020
 3WM  plan-2  CBT  0.020
 3WM  plan-2  H56  0.020
 3WM  plan-2  H57  0.020

