# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 15:58:26 2021
#   Inital geometry file: a 270 line input string
#   Ligand name: (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9S,10S)-9,10-dibromooctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)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
 PEW  PEW  '(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9S,10S)-9,10-dibromooctadecanoate'  ligand  127  51  .  2021-08-19  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PEW
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
 PEW  C48   C   CH3   0  -0.660  17.0321  118.0216  28.8122
 PEW  C47   C   CH2   0  -0.420  16.0982  118.0392  27.6094
 PEW  C46   C   CH2   0  -0.417  16.8431  117.8384  26.2942
 PEW  C45   C   CH2   0  -0.437  15.9482  117.7982  25.0581
 PEW  C44   C   CH2   0  -0.430  15.2921  119.1345  24.7271
 PEW  C43   C   CH2   0  -0.425  14.3954  119.1042  23.4918
 PEW  C42   C   CH2   0  -0.466  15.1491  118.8471  22.1907
 PEW  C41   C   CH2   0  -0.404  14.2608  118.8123  20.9457
 PEW  C40   C   CH1   0  -0.332  13.4986  120.1054  20.6890
 PEW  BR2   BR  BR    0  -0.117  12.3749  119.8657  19.0781
 PEW  C39   C   CH1   0  -0.320  14.3248  121.3756  20.5937
 PEW  BR1   BR  BR    0  -0.111  15.6689  121.2342  19.1554
 PEW  C38   C   CH2   0  -0.398  13.5174  122.6544  20.4551
 PEW  C37   C   CH2   0  -0.423  14.3058  123.9387  20.6770
 PEW  C36   C   CH2   0  -0.411  13.3955  125.1618  20.6627
 PEW  C35   C   CH2   0  -0.427  14.1346  126.4798  20.8622
 PEW  C34   C   CH2   0  -0.411  13.1915  127.6756  20.8513
 PEW  C33   C   CH2   0  -0.433  13.8907  129.0124  21.0680
 PEW  C32   C   CH2   0  -0.560  12.8768  130.1577  21.0420
 PEW  C31   C   C     0   0.591  13.4500  131.5320  21.2462
 PEW  O31   O   O     0  -0.438  13.2458  132.4797  20.5348
 PEW  O2    O   O2    0  -0.469  14.1942  131.5838  22.3569
 PEW  C2    C   CH1   0  -0.055  14.8346  132.7988  22.7384
 PEW  C1    C   CH2   0  -0.200  14.5726  132.9382  24.2307
 PEW  O3P   O   O2    0  -0.589  15.1975  134.1419  24.6676
 PEW  P     P   P     0   1.493  14.7217  134.9367  25.9759
 PEW  O1P   O   O     0  -0.687  15.6118  136.0851  26.2047
 PEW  O2P   O   OH1   0  -0.736  13.2079  135.3676  25.7502
 PEW  O4P   O   O2    0  -0.602  14.5789  133.8367  27.1192
 PEW  C4    C   CH2   0  -0.208  15.7369  133.1710  27.6701
 PEW  C5    C   CH2   0  -0.307  16.2766  133.9083  28.8729
 PEW  N6    N   NH2   0  -0.798  15.2945  133.9633  29.9417
 PEW  C3    C   CH2   0  -0.167  16.3113  132.6793  22.4192
 PEW  O3    O   O2    0  -0.435  16.4165  132.6011  21.0033
 PEW  C11   C   C     0   0.552  17.5401  132.2380  20.3782
 PEW  O11   O   O     0  -0.433  17.5752  132.3728  19.1821
 PEW  C12   C   CH2   0  -0.621  18.6608  131.6265  21.1756
 PEW  C13   C   CH2   0  -0.441  18.4050  130.1464  21.4990
 PEW  C14   C   CH2   0  -0.419  18.1731  129.2713  20.2728
 PEW  C15   C   CH2   0  -0.418  18.1194  127.7913  20.6260
 PEW  C16   C   CH2   0  -0.425  17.8933  126.8942  19.4143
 PEW  C17   C   CH2   0  -0.429  17.7781  125.4150  19.7668
 PEW  C18   C   CH2   0  -0.411  19.0595  124.7866  20.3027
 PEW  C19   C   CH2   0  -0.409  18.8830  123.3148  20.6530
 PEW  C20   C   CH2   0  -0.416  20.1568  122.6687  21.1843
 PEW  C21   C   CH2   0  -0.427  20.0234  121.1796  21.4935
 PEW  C22   C   CH2   0  -0.426  19.0489  120.8669  22.6244
 PEW  C23   C   CH2   0  -0.431  18.9522  119.3853  22.9772
 PEW  C24   C   CH2   0  -0.407  20.2432  118.7729  23.5088
 PEW  C25   C   CH2   0  -0.428  20.0717  117.3316  23.9732
 PEW  C26   C   CH3   0  -0.664  21.3658  116.7236  24.4966
 PEW  H481  H   HCH3  0   0.225  16.4873  118.1488  29.7484
 PEW  H482  H   HCH3  0   0.216  17.7704  118.8227  28.7465
 PEW  H483  H   HCH3  0   0.215  17.5769  117.0773  28.8727
 PEW  H471  H   HCH2  0   0.216  15.5498  118.9852  27.5921
 PEW  H472  H   HCH2  0   0.210  15.3436  117.2534  27.7173
 PEW  H461  H   HCH2  0   0.214  17.4093  116.9027  26.3513
 PEW  H462  H   HCH2  0   0.205  17.5893  118.6329  26.1746
 PEW  H451  H   HCH2  0   0.212  15.1723  117.0363  25.1956
 PEW  H452  H   HCH2  0   0.223  16.5481  117.4650  24.2066
 PEW  H441  H   HCH2  0   0.210  16.0687  119.8960  24.5870
 PEW  H442  H   HCH2  0   0.228  14.6953  119.4709  25.5789
 PEW  H431  H   HCH2  0   0.220  13.8641  120.0592  23.4358
 PEW  H432  H   HCH2  0   0.217  13.6227  118.3377  23.6174
 PEW  H421  H   HCH2  0   0.247  15.6481  117.8767  22.2413
 PEW  H422  H   HCH2  0   0.226  15.9551  119.5792  22.0743
 PEW  H411  H   HCH2  0   0.252  13.5300  118.0090  21.0646
 PEW  H412  H   HCH2  0   0.252  14.8683  118.5555  20.0761
 PEW  H40   H   HCH1  0   0.312  12.7759  120.2750  21.4922
 PEW  H39   H   HCH1  0   0.308  14.9147  121.4313  21.5141
 PEW  H381  H   HCH2  0   0.245  12.7227  122.5956  21.2087
 PEW  H382  H   HCH2  0   0.247  13.0163  122.6900  19.4853
 PEW  H371  H   HCH2  0   0.232  15.0722  124.0482  19.9061
 PEW  H372  H   HCH2  0   0.216  14.8376  123.8887  21.6332
 PEW  H361  H   HCH2  0   0.213  12.6351  125.0549  21.4439
 PEW  H362  H   HCH2  0   0.212  12.8510  125.1937  19.7124
 PEW  H351  H   HCH2  0   0.222  14.8891  126.6028  20.0779
 PEW  H352  H   HCH2  0   0.210  14.6819  126.4536  21.8109
 PEW  H341  H   HCH2  0   0.215  12.4321  127.5412  21.6292
 PEW  H342  H   HCH2  0   0.215  12.6500  127.6981  19.8992
 PEW  H331  H   HCH2  0   0.229  14.6471  129.1644  20.2912
 PEW  H332  H   HCH2  0   0.232  14.4201  128.9978  22.0232
 PEW  H321  H   HCH2  0   0.271  12.1342  129.9937  21.8301
 PEW  H322  H   HCH2  0   0.260  12.3366  130.1614  20.0947
 PEW  H2    H   HCH1  0   0.279  14.4006  133.6512  22.2105
 PEW  H11   H   HCH2  0   0.255  14.9824  132.0854  24.7787
 PEW  H12   H   HCH2  0   0.260  13.4916  132.9599  24.3936
 PEW  HO2P  H   HOH1  0   0.501  12.5190  134.7112  25.9169
 PEW  H41   H   HCH2  0   0.244  16.5164  133.0587  26.9123
 PEW  H42   H   HCH2  0   0.255  15.3929  132.1770  27.9533
 PEW  H51   H   HCH2  0   0.214  16.6589  134.8873  28.5569
 PEW  H52   H   HCH2  0   0.240  17.1410  133.3374  29.2199
 PEW  HN61  H   HNH2  0   0.343  14.5381  134.5827  29.6793
 PEW  HN62  H   HNH2  0   0.354  15.7160  134.3841  30.7591
 PEW  H31   H   HCH2  0   0.244  16.7171  131.7922  22.9101
 PEW  H32   H   HCH2  0   0.266  16.8502  133.5549  22.7868
 PEW  H121  H   HCH2  0   0.283  18.8463  132.1786  22.0991
 PEW  H122  H   HCH2  0   0.278  19.5644  131.7045  20.5706
 PEW  H131  H   HCH2  0   0.229  17.5612  130.0381  22.1868
 PEW  H132  H   HCH2  0   0.248  19.2812  129.7838  22.0413
 PEW  H141  H   HCH2  0   0.219  18.9706  129.4437  19.5428
 PEW  H142  H   HCH2  0   0.219  17.2384  129.5550  19.7788
 PEW  H151  H   HCH2  0   0.209  17.3176  127.6182  21.3536
 PEW  H152  H   HCH2  0   0.217  19.0514  127.5116  21.1258
 PEW  H161  H   HCH2  0   0.210  18.7039  127.0411  18.6920
 PEW  H162  H   HCH2  0   0.215  16.9755  127.2106  18.9081
 PEW  H171  H   HCH2  0   0.213  17.4539  124.8542  18.8842
 PEW  H172  H   HCH2  0   0.214  16.9820  125.2906  20.5077
 PEW  H181  H   HCH2  0   0.210  19.3987  125.3267  21.1925
 PEW  H182  H   HCH2  0   0.203  19.8559  124.8958  19.5577
 PEW  H191  H   HCH2  0   0.207  18.5392  122.7660  19.7700
 PEW  H192  H   HCH2  0   0.208  18.0798  123.2220  21.3901
 PEW  H201  H   HCH2  0   0.203  20.4826  123.1986  22.0866
 PEW  H202  H   HCH2  0   0.212  20.9559  122.8072  20.4486
 PEW  H211  H   HCH2  0   0.221  21.0127  120.7886  21.7468
 PEW  H212  H   HCH2  0   0.204  19.7083  120.6469  20.5886
 PEW  H221  H   HCH2  0   0.221  18.0507  121.2253  22.3540
 PEW  H222  H   HCH2  0   0.202  19.3424  121.4293  23.5189
 PEW  H231  H   HCH2  0   0.204  18.6127  118.8201  22.1020
 PEW  H232  H   HCH2  0   0.227  18.1712  119.2605  23.7337
 PEW  H241  H   HCH2  0   0.202  20.6144  119.3801  24.3428
 PEW  H242  H   HCH2  0   0.211  21.0219  118.8059  22.7406
 PEW  H251  H   HCH2  0   0.208  19.6860  116.7277  23.1455
 PEW  H252  H   HCH2  0   0.221  19.3094  117.2912  24.7575
 PEW  H261  H   HCH3  0   0.224  21.2232  115.6933  24.8252
 PEW  H262  H   HCH3  0   0.218  21.7473  117.2921  25.3468
 PEW  H263  H   HCH3  0   0.218  22.1413  116.7206  23.7284

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
 PEW  C48  C47   single  1.523  0.020  1.523
 PEW  C48  H481  single  0.970  0.020  1.090
 PEW  C48  H482  single  0.970  0.020  1.090
 PEW  C48  H483  single  0.970  0.020  1.090
 PEW  C47  C46   single  1.525  0.020  1.525
 PEW  C47  H471  single  0.970  0.020  1.090
 PEW  C47  H472  single  0.970  0.020  1.090
 PEW  C46  C45   single  1.527  0.020  1.527
 PEW  C46  H461  single  0.970  0.020  1.090
 PEW  C46  H462  single  0.970  0.020  1.090
 PEW  C45  C44   single  1.525  0.020  1.525
 PEW  C45  H451  single  0.970  0.020  1.090
 PEW  C45  H452  single  0.970  0.020  1.090
 PEW  C44  C43   single  1.527  0.020  1.527
 PEW  C44  H441  single  0.970  0.020  1.090
 PEW  C44  H442  single  0.970  0.020  1.090
 PEW  C43  C42   single  1.525  0.020  1.525
 PEW  C43  H431  single  0.970  0.020  1.090
 PEW  C43  H432  single  0.970  0.020  1.090
 PEW  C42  C41   single  1.530  0.020  1.530
 PEW  C42  H421  single  0.970  0.020  1.090
 PEW  C42  H422  single  0.970  0.020  1.090
 PEW  C41  C40   single  1.523  0.020  1.523
 PEW  C41  H411  single  0.970  0.020  1.090
 PEW  C41  H412  single  0.970  0.020  1.090
 PEW  C40  BR2   single  1.979  0.020  1.979
 PEW  C40  C39   single  1.518  0.020  1.518
 PEW  C40  H40   single  0.970  0.020  1.090
 PEW  C39  BR1   single  1.974  0.020  1.974
 PEW  C39  C38   single  1.519  0.020  1.519
 PEW  C39  H39   single  0.970  0.020  1.090
 PEW  C38  C37   single  1.523  0.020  1.523
 PEW  C38  H381  single  0.970  0.020  1.090
 PEW  C38  H382  single  0.970  0.020  1.090
 PEW  C37  C36   single  1.525  0.020  1.525
 PEW  C37  H371  single  0.970  0.020  1.090
 PEW  C37  H372  single  0.970  0.020  1.090
 PEW  C36  C35   single  1.524  0.020  1.524
 PEW  C36  H361  single  0.970  0.020  1.090
 PEW  C36  H362  single  0.970  0.020  1.090
 PEW  C35  C34   single  1.523  0.020  1.523
 PEW  C35  H351  single  0.970  0.020  1.090
 PEW  C35  H352  single  0.970  0.020  1.090
 PEW  C34  C33   single  1.524  0.020  1.524
 PEW  C34  H341  single  0.970  0.020  1.090
 PEW  C34  H342  single  0.970  0.020  1.090
 PEW  C33  C32   single  1.530  0.020  1.530
 PEW  C33  H331  single  0.970  0.020  1.090
 PEW  C33  H332  single  0.970  0.020  1.090
 PEW  C32  C31   single  1.503  0.020  1.503
 PEW  C32  H321  single  0.970  0.020  1.090
 PEW  C32  H322  single  0.970  0.020  1.090
 PEW  C31  O31   double  1.202  0.020  1.202
 PEW  C31  O2    single  1.338  0.020  1.338
 PEW  O2   C2    single  1.425  0.020  1.425
 PEW  C2   C1    single  1.522  0.020  1.522
 PEW  C2   C3    single  1.516  0.020  1.516
 PEW  C2   H2    single  0.970  0.020  1.090
 PEW  C1   O3P   single  1.425  0.020  1.425
 PEW  C1   H11   single  0.970  0.020  1.090
 PEW  C1   H12   single  0.970  0.020  1.090
 PEW  O3P  P     single  1.603  0.020  1.603
 PEW  P    O1P   double  1.471  0.020  1.471
 PEW  P    O2P   single  1.590  0.020  1.590
 PEW  P    O4P   single  1.593  0.020  1.593
 PEW  O2P  HO2P  single  0.850  0.020  0.980
 PEW  O4P  C4    single  1.445  0.020  1.445
 PEW  C4   C5    single  1.510  0.020  1.510
 PEW  C4   H41   single  0.970  0.020  1.090
 PEW  C4   H42   single  0.970  0.020  1.090
 PEW  C5   N6    single  1.453  0.020  1.453
 PEW  C5   H51   single  0.970  0.020  1.090
 PEW  C5   H52   single  0.970  0.020  1.090
 PEW  N6   HN61  single  0.890  0.020  1.040
 PEW  N6   HN62  single  0.890  0.020  1.040
 PEW  C3   O3    single  1.422  0.020  1.422
 PEW  C3   H31   single  0.970  0.020  1.090
 PEW  C3   H32   single  0.970  0.020  1.090
 PEW  O3   C11   single  1.336  0.020  1.336
 PEW  C11  O11   double  1.204  0.020  1.204
 PEW  C11  C12   single  1.505  0.020  1.505
 PEW  C12  C13   single  1.537  0.020  1.537
 PEW  C12  H121  single  0.970  0.020  1.090
 PEW  C12  H122  single  0.970  0.020  1.090
 PEW  C13  C14   single  1.524  0.020  1.524
 PEW  C13  H131  single  0.970  0.020  1.090
 PEW  C13  H132  single  0.970  0.020  1.090
 PEW  C14  C15   single  1.522  0.020  1.522
 PEW  C14  H141  single  0.970  0.020  1.090
 PEW  C14  H142  single  0.970  0.020  1.090
 PEW  C15  C16   single  1.525  0.020  1.525
 PEW  C15  H151  single  0.970  0.020  1.090
 PEW  C15  H152  single  0.970  0.020  1.090
 PEW  C16  C17   single  1.525  0.020  1.525
 PEW  C16  H161  single  0.970  0.020  1.090
 PEW  C16  H162  single  0.970  0.020  1.090
 PEW  C17  C18   single  1.525  0.020  1.525
 PEW  C17  H171  single  0.970  0.020  1.090
 PEW  C17  H172  single  0.970  0.020  1.090
 PEW  C18  C19   single  1.523  0.020  1.523
 PEW  C18  H181  single  0.970  0.020  1.090
 PEW  C18  H182  single  0.970  0.020  1.090
 PEW  C19  C20   single  1.524  0.020  1.524
 PEW  C19  H191  single  0.970  0.020  1.090
 PEW  C19  H192  single  0.970  0.020  1.090
 PEW  C20  C21   single  1.527  0.020  1.527
 PEW  C20  H201  single  0.970  0.020  1.090
 PEW  C20  H202  single  0.970  0.020  1.090
 PEW  C21  C22   single  1.525  0.020  1.525
 PEW  C21  H211  single  0.970  0.020  1.090
 PEW  C21  H212  single  0.970  0.020  1.090
 PEW  C22  C23   single  1.526  0.020  1.526
 PEW  C22  H221  single  0.970  0.020  1.090
 PEW  C22  H222  single  0.970  0.020  1.090
 PEW  C23  C24   single  1.525  0.020  1.525
 PEW  C23  H231  single  0.970  0.020  1.090
 PEW  C23  H232  single  0.970  0.020  1.090
 PEW  C24  C25   single  1.524  0.020  1.524
 PEW  C24  H241  single  0.970  0.020  1.090
 PEW  C24  H242  single  0.970  0.020  1.090
 PEW  C25  C26   single  1.523  0.020  1.523
 PEW  C25  H251  single  0.970  0.020  1.090
 PEW  C25  H252  single  0.970  0.020  1.090
 PEW  C26  H261  single  0.970  0.020  1.090
 PEW  C26  H262  single  0.970  0.020  1.090
 PEW  C26  H263  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
 PEW  H483  C48  H482  107.50  3.000
 PEW  H483  C48  H481  107.61  3.000
 PEW  H482  C48  H481  107.70  3.000
 PEW  H483  C48  C47   111.08  3.000
 PEW  H482  C48  C47   111.02  3.000
 PEW  H481  C48  C47   111.73  3.000
 PEW  H472  C47  H471  106.07  3.000
 PEW  H472  C47  C46   109.10  3.000
 PEW  H471  C47  C46   110.20  3.000
 PEW  H472  C47  C48   109.67  3.000
 PEW  H471  C47  C48   109.27  3.000
 PEW  C46   C47  C48   112.34  3.000
 PEW  H462  C46  H461  105.84  3.000
 PEW  H462  C46  C45   109.25  3.000
 PEW  H461  C46  C45   108.83  3.000
 PEW  H462  C46  C47   109.34  3.000
 PEW  H461  C46  C47   108.67  3.000
 PEW  C45   C46  C47   114.55  3.000
 PEW  H452  C45  H451  105.91  3.000
 PEW  H452  C45  C44   109.51  3.000
 PEW  H451  C45  C44   109.38  3.000
 PEW  H452  C45  C46   108.48  3.000
 PEW  H451  C45  C46   109.37  3.000
 PEW  C44   C45  C46   113.88  3.000
 PEW  H442  C44  H441  105.81  3.000
 PEW  H442  C44  C43   108.42  3.000
 PEW  H441  C44  C43   109.04  3.000
 PEW  H442  C44  C45   109.60  3.000
 PEW  H441  C44  C45   109.36  3.000
 PEW  C43   C44  C45   114.26  3.000
 PEW  H432  C43  H431  105.90  3.000
 PEW  H432  C43  C42   109.17  3.000
 PEW  H431  C43  C42   110.08  3.000
 PEW  H432  C43  C44   109.59  3.000
 PEW  H431  C43  C44   108.02  3.000
 PEW  C42   C43  C44   113.78  3.000
 PEW  H422  C42  H421  105.22  3.000
 PEW  H422  C42  C41   110.86  3.000
 PEW  H421  C42  C41   106.43  3.000
 PEW  H422  C42  C43   109.97  3.000
 PEW  H421  C42  C43   109.63  3.000
 PEW  C41   C42  C43   114.27  3.000
 PEW  H412  C41  H411  106.62  3.000
 PEW  H412  C41  C40   110.13  3.000
 PEW  H411  C41  C40   107.93  3.000
 PEW  H412  C41  C42   109.30  3.000
 PEW  H411  C41  C42   108.46  3.000
 PEW  C40   C41  C42   114.11  3.000
 PEW  H40   C40  C39   106.02  3.000
 PEW  H40   C40  BR2   103.97  3.000
 PEW  C39   C40  BR2   111.06  3.000
 PEW  H40   C40  C41   109.79  3.000
 PEW  C39   C40  C41   116.66  3.000
 PEW  BR2   C40  C41   108.58  3.000
 PEW  H39   C39  C38   108.69  3.000
 PEW  H39   C39  BR1   104.44  3.000
 PEW  C38   C39  BR1   110.85  3.000
 PEW  H39   C39  C40   106.44  3.000
 PEW  C38   C39  C40   114.89  3.000
 PEW  BR1   C39  C40   110.88  3.000
 PEW  H382  C38  H381  106.23  3.000
 PEW  H382  C38  C37   109.83  3.000
 PEW  H381  C38  C37   108.67  3.000
 PEW  H382  C38  C39   110.63  3.000
 PEW  H381  C38  C39   106.11  3.000
 PEW  C37   C38  C39   114.93  3.000
 PEW  H372  C37  H371  106.25  3.000
 PEW  H372  C37  C36   109.56  3.000
 PEW  H371  C37  C36   109.38  3.000
 PEW  H372  C37  C38   109.87  3.000
 PEW  H371  C37  C38   110.17  3.000
 PEW  C36   C37  C38   111.47  3.000
 PEW  H362  C36  H361  106.04  3.000
 PEW  H362  C36  C35   109.23  3.000
 PEW  H361  C36  C35   109.12  3.000
 PEW  H362  C36  C37   109.16  3.000
 PEW  H361  C36  C37   109.24  3.000
 PEW  C35   C36  C37   113.76  3.000
 PEW  H352  C35  H351  106.18  3.000
 PEW  H352  C35  C34   109.53  3.000
 PEW  H351  C35  C34   109.47  3.000
 PEW  H352  C35  C36   109.57  3.000
 PEW  H351  C35  C36   109.72  3.000
 PEW  C34   C35  C36   112.19  3.000
 PEW  H342  C34  H341  106.09  3.000
 PEW  H342  C34  C33   109.41  3.000
 PEW  H341  C34  C33   108.94  3.000
 PEW  H342  C34  C35   109.18  3.000
 PEW  H341  C34  C35   109.14  3.000
 PEW  C33   C34  C35   113.80  3.000
 PEW  H332  C33  H331  106.70  3.000
 PEW  H332  C33  C32   110.25  3.000
 PEW  H331  C33  C32   109.99  3.000
 PEW  H332  C33  C34   109.58  3.000
 PEW  H331  C33  C34   109.74  3.000
 PEW  C32   C33  C34   110.50  3.000
 PEW  H322  C32  H321  106.84  3.000
 PEW  H322  C32  C31   107.69  3.000
 PEW  H321  C32  C31   107.32  3.000
 PEW  H322  C32  C33   110.22  3.000
 PEW  H321  C32  C33   108.97  3.000
 PEW  C31   C32  C33   115.44  3.000
 PEW  O2    C31  O31   123.72  3.000
 PEW  O2    C31  C32   111.12  3.000
 PEW  O31   C31  C32   125.14  3.000
 PEW  C2    O2   C31   120.33  3.000
 PEW  H2    C2   C3    110.30  3.000
 PEW  H2    C2   C1    109.51  3.000
 PEW  C3    C2   C1    112.43  3.000
 PEW  H2    C2   O2    110.93  3.000
 PEW  C3    C2   O2    108.32  3.000
 PEW  C1    C2   O2    105.26  3.000
 PEW  H12   C1   H11   108.14  3.000
 PEW  H12   C1   O3P   111.79  3.000
 PEW  H11   C1   O3P   109.93  3.000
 PEW  H12   C1   C2    108.55  3.000
 PEW  H11   C1   C2    110.82  3.000
 PEW  O3P   C1   C2    107.62  3.000
 PEW  P     O3P  C1    122.61  3.000
 PEW  O4P   P    O2P   101.75  3.000
 PEW  O4P   P    O1P   118.80  3.000
 PEW  O2P   P    O1P   112.74  3.000
 PEW  O4P   P    O3P   105.66  3.000
 PEW  O2P   P    O3P   107.53  3.000
 PEW  O1P   P    O3P   109.54  3.000
 PEW  HO2P  O2P  P     118.05  3.000
 PEW  C4    O4P  P     121.33  3.000
 PEW  H42   C4   H41   108.17  3.000
 PEW  H42   C4   C5    110.56  3.000
 PEW  H41   C4   C5    110.33  3.000
 PEW  H42   C4   O4P   105.46  3.000
 PEW  H41   C4   O4P   110.77  3.000
 PEW  C5    C4   O4P   111.41  3.000
 PEW  H52   C5   H51   106.38  3.000
 PEW  H52   C5   N6    108.73  3.000
 PEW  H51   C5   N6    114.43  3.000
 PEW  H52   C5   C4    106.29  3.000
 PEW  H51   C5   C4    109.31  3.000
 PEW  N6    C5   C4    111.27  3.000
 PEW  HN62  N6   HN61  105.44  3.000
 PEW  HN62  N6   C5    109.19  3.000
 PEW  HN61  N6   C5    109.74  3.000
 PEW  H32   C3   H31   108.46  3.000
 PEW  H32   C3   O3    110.05  3.000
 PEW  H31   C3   O3    112.05  3.000
 PEW  H32   C3   C2    110.29  3.000
 PEW  H31   C3   C2    109.36  3.000
 PEW  O3    C3   C2    106.62  3.000
 PEW  C11   O3   C3    122.89  3.000
 PEW  C12   C11  O11   123.36  3.000
 PEW  C12   C11  O3    119.26  3.000
 PEW  O11   C11  O3    117.31  3.000
 PEW  H122  C12  H121  107.00  3.000
 PEW  H122  C12  C13   108.89  3.000
 PEW  H121  C12  C13   109.72  3.000
 PEW  H122  C12  C11   107.10  3.000
 PEW  H121  C12  C11   111.66  3.000
 PEW  C13   C12  C11   112.26  3.000
 PEW  H132  C13  H131  105.88  3.000
 PEW  H132  C13  C14   109.32  3.000
 PEW  H131  C13  C14   109.37  3.000
 PEW  H132  C13  C12   106.90  3.000
 PEW  H131  C13  C12   110.86  3.000
 PEW  C14   C13  C12   114.15  3.000
 PEW  H142  C14  H141  106.28  3.000
 PEW  H142  C14  C15   109.06  3.000
 PEW  H141  C14  C15   109.48  3.000
 PEW  H142  C14  C13   110.13  3.000
 PEW  H141  C14  C13   109.59  3.000
 PEW  C15   C14  C13   112.14  3.000
 PEW  H152  C15  H151  106.22  3.000
 PEW  H152  C15  C16   109.82  3.000
 PEW  H151  C15  C16   109.03  3.000
 PEW  H152  C15  C14   108.94  3.000
 PEW  H151  C15  C14   109.46  3.000
 PEW  C16   C15  C14   113.13  3.000
 PEW  H162  C16  H161  106.06  3.000
 PEW  H162  C16  C17   108.90  3.000
 PEW  H161  C16  C17   109.78  3.000
 PEW  H162  C16  C15   108.77  3.000
 PEW  H161  C16  C15   109.59  3.000
 PEW  C17   C16  C15   113.47  3.000
 PEW  H172  C17  H171  105.79  3.000
 PEW  H172  C17  C18   109.06  3.000
 PEW  H171  C17  C18   108.73  3.000
 PEW  H172  C17  C16   108.76  3.000
 PEW  H171  C17  C16   109.44  3.000
 PEW  C18   C17  C16   114.68  3.000
 PEW  H182  C18  H181  106.15  3.000
 PEW  H182  C18  C19   109.68  3.000
 PEW  H181  C18  C19   109.01  3.000
 PEW  H182  C18  C17   109.31  3.000
 PEW  H181  C18  C17   110.05  3.000
 PEW  C19   C18  C17   112.44  3.000
 PEW  H192  C19  H191  105.68  3.000
 PEW  H192  C19  C20   110.05  3.000
 PEW  H191  C19  C20   109.33  3.000
 PEW  H192  C19  C18   108.79  3.000
 PEW  H191  C19  C18   109.59  3.000
 PEW  C20   C19  C18   113.14  3.000
 PEW  H202  C20  H201  105.97  3.000
 PEW  H202  C20  C21   108.86  3.000
 PEW  H201  C20  C21   109.32  3.000
 PEW  H202  C20  C19   108.79  3.000
 PEW  H201  C20  C19   109.30  3.000
 PEW  C21   C20  C19   114.27  3.000
 PEW  H212  C21  H211  106.11  3.000
 PEW  H212  C21  C22   109.19  3.000
 PEW  H211  C21  C22   109.45  3.000
 PEW  H212  C21  C20   109.38  3.000
 PEW  H211  C21  C20   108.46  3.000
 PEW  C22   C21  C20   113.95  3.000
 PEW  H222  C22  H221  106.13  3.000
 PEW  H222  C22  C23   109.04  3.000
 PEW  H221  C22  C23   108.50  3.000
 PEW  H222  C22  C21   109.19  3.000
 PEW  H221  C22  C21   109.41  3.000
 PEW  C23   C22  C21   114.26  3.000
 PEW  H232  C23  H231  105.79  3.000
 PEW  H232  C23  C24   108.51  3.000
 PEW  H231  C23  C24   109.49  3.000
 PEW  H232  C23  C22   108.41  3.000
 PEW  H231  C23  C22   109.62  3.000
 PEW  C24   C23  C22   114.64  3.000
 PEW  H242  C24  H241  106.04  3.000
 PEW  H242  C24  C25   108.82  3.000
 PEW  H241  C24  C25   109.28  3.000
 PEW  H242  C24  C23   110.22  3.000
 PEW  H241  C24  C23   109.23  3.000
 PEW  C25   C24  C23   113.01  3.000
 PEW  H252  C25  H251  106.02  3.000
 PEW  H252  C25  C26   109.32  3.000
 PEW  H251  C25  C26   109.81  3.000
 PEW  H252  C25  C24   109.37  3.000
 PEW  H251  C25  C24   109.33  3.000
 PEW  C26   C25  C24   112.76  3.000
 PEW  H263  C26  H262  107.53  3.000
 PEW  H263  C26  H261  107.59  3.000
 PEW  H262  C26  H261  107.64  3.000
 PEW  H263  C26  C25   111.28  3.000
 PEW  H262  C26  C25   110.91  3.000
 PEW  H261  C26  C25   111.70  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
 PEW  Var_01  C45   C46  C47  C48   177.95  30.0  3
 PEW  Var_02  C44   C45  C46  C47    68.37  30.0  3
 PEW  Var_03  C43   C44  C45  C46   179.98  30.0  3
 PEW  Var_04  C42   C43  C44  C45   -65.88  30.0  3
 PEW  Var_05  C41   C42  C43  C44   179.91  30.0  3
 PEW  Var_06  C40   C41  C42  C43    60.12  30.0  3
 PEW  Var_07  C36   C37  C38  C39  -174.11  30.0  3
 PEW  Var_08  C35   C36  C37  C38  -179.24  30.0  3
 PEW  Var_09  C34   C35  C36  C37  -179.61  30.0  3
 PEW  Var_10  C33   C34  C35  C36   179.17  30.0  3
 PEW  Var_11  C32   C33  C34  C35   179.96  30.0  3
 PEW  Var_12  C31   C32  C33  C34   179.98  30.0  3
 PEW  Var_13  O31   C31  C32  C33   129.06  30.0  3
 PEW  Var_14  O1P   P    O3P  C1    176.57  30.0  3
 PEW  Var_15  C5    C4   O4P  P      90.91  30.0  3
 PEW  Var_16  N6    C5   C4   O4P    61.71  30.0  3
 PEW  Var_17  O11   C11  O3   C3   -170.51  30.0  3
 PEW  Var_18  C13   C12  C11  O3     78.44  30.0  3
 PEW  Var_19  C14   C13  C12  C11    56.90  30.0  3
 PEW  Var_20  C15   C14  C13  C12   171.98  30.0  3
 PEW  Var_21  C16   C15  C14  C13  -179.79  30.0  3
 PEW  Var_22  C17   C16  C15  C14  -177.51  30.0  3
 PEW  Var_23  C18   C17  C16  C15   -66.84  30.0  3
 PEW  Var_24  C19   C18  C17  C16   179.34  30.0  3
 PEW  Var_25  C20   C19  C18  C17   179.72  30.0  3
 PEW  Var_26  C21   C20  C19  C18  -177.78  30.0  3
 PEW  Var_27  C22   C21  C20  C19   -64.74  30.0  3
 PEW  Var_28  C23   C22  C21  C20  -177.66  30.0  3
 PEW  Var_29  C24   C23  C22  C21    63.37  30.0  3
 PEW  Var_30  C25   C24  C23  C22   174.52  30.0  3
 PEW  Var_31  C26   C25  C24  C23   179.72  30.0  3
 PEW  Var_32  H481  C48  C47  C46  -179.02  30.0  3
 PEW  Var_33  H11   C1   O3P  P     -83.13  30.0  1
 PEW  Var_34  HN61  N6   C5   C4    -70.20  30.0  3
 PEW  Var_35  H31   C3   O3   C11   -47.40  30.0  1
 PEW  Var_36  H261  C26  C25  C24   179.93  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
 PEW  chir_01  C40  C41  BR2  C39  positiv
 PEW  chir_02  C39  BR1  C38  C40  negativ
 PEW  chir_03  C2   O2   C1   C3   negativ
 PEW  chir_04  P    O1P  O2P  O4P  both

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
 PEW  plan-1  C32  0.020
 PEW  plan-1  C31  0.020
 PEW  plan-1  O31  0.020
 PEW  plan-1  O2   0.020
 PEW  plan-2  O3   0.020
 PEW  plan-2  C11  0.020
 PEW  plan-2  O11  0.020
 PEW  plan-2  C12  0.020

