# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 20:41:47 2020
#   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  126  51  .  2021-08-19  2021-08-19  
;
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  -0.662  -17.5735   7.3207   0.3390
 PEW  C47   C   CH2    0  -0.418  -16.8906   5.9799   0.5704
 PEW  C46   C   CH2    0  -0.406  -15.4013   6.0080   0.2504
 PEW  C45   C   CH2    0  -0.411  -14.7167   4.6638   0.4623
 PEW  C44   C   CH2    0  -0.413  -13.2310   4.6793   0.1266
 PEW  C43   C   CH2    0  -0.415  -12.5713   3.3167   0.2968
 PEW  C42   C   CH2    0  -0.416  -11.0930   3.3092  -0.0722
 PEW  C41   C   CH2    0  -0.407  -10.4998   1.9092   0.0262
 PEW  C40   C   CH1    0  -0.311   -9.0092   1.8194  -0.2482
 PEW  BR2   BR  BR     0  -0.127   -8.6216   2.2709  -2.1343
 PEW  C39   C   CH1    0  -0.309   -8.3669   0.4968   0.1363
 PEW  BR1   BR  BR     0  -0.128   -9.1832  -0.9990  -0.8702
 PEW  C38   C   CH2    0  -0.408   -6.8537   0.4521   0.0171
 PEW  C37   C   CH2    0  -0.416   -6.2009  -0.7575   0.6732
 PEW  C36   C   CH2    0  -0.416   -4.6801  -0.7182   0.5784
 PEW  C35   C   CH2    0  -0.414   -4.0298  -1.9821   1.1259
 PEW  C34   C   CH2    0  -0.417   -2.5113  -1.9838   1.0066
 PEW  C33   C   CH2    0  -0.419   -1.8918  -3.2949   1.4745
 PEW  C32   C   CH2    0  -0.586   -0.3780  -3.2920   1.3376
 PEW  C31   C   C      0   0.611    0.2659  -4.5974   1.7174
 PEW  O31   O   O      0  -0.450   -0.3288  -5.6138   1.9750
 PEW  O2    O   O2     0  -0.468    1.5935  -4.4982   1.7194
 PEW  C2    C   CH1    0  -0.039    2.3799  -5.6633   1.9983
 PEW  C1    C   CH2    0  -0.194    2.6192  -6.4775   0.7390
 PEW  O3P   O   O2     0  -0.609    3.3393  -5.7713  -0.2446
 PEW  P     P   P      0   1.352    4.8080  -6.3688  -0.6813
 PEW  O1P   O   O      0  -0.779    5.7347  -6.4049   0.4966
 PEW  O2P   O   OP    -1  -0.804    4.6218  -7.6166  -1.4945
 PEW  O4P   O   O2     0  -0.610    5.1527  -5.1050  -1.6601
 PEW  C4    C   CH2    0  -0.155    6.1887  -5.2897  -2.6084
 PEW  C5    C   CH2    0  -0.306    6.6512  -3.9567  -3.1524
 PEW  N6    N   NH2    0  -0.780    7.2830  -3.1401  -2.1314
 PEW  C3    C   CH2    0  -0.188    3.6301  -5.2046   2.7150
 PEW  O3    O   O2     0  -0.452    4.2584  -4.1728   1.9680
 PEW  C11   C   C      0   0.631    5.5236  -3.8894   2.2486
 PEW  O11   O   O      0  -0.470    6.1287  -4.3947   3.1631
 PEW  C12   C   CH2    0  -0.609    6.0771  -2.8485   1.3181
 PEW  C13   C   CH2    0  -0.415    7.3785  -2.2348   1.8129
 PEW  C14   C   CH2    0  -0.423    7.8795  -1.1300   0.8922
 PEW  C15   C   CH2    0  -0.411    9.1740  -0.4933   1.3804
 PEW  C16   C   CH2    0  -0.411    9.7244   0.5622   0.4291
 PEW  C17   C   CH2    0  -0.412   10.9461   1.2867   0.9821
 PEW  C18   C   CH2    0  -0.412   11.6015   2.2249  -0.0239
 PEW  C19   C   CH2    0  -0.413   12.6872   3.1019   0.5878
 PEW  C20   C   CH2    0  -0.412   13.4309   3.9447  -0.4406
 PEW  C21   C   CH2    0  -0.412   14.4531   4.8911   0.1761
 PEW  C22   C   CH2    0  -0.411   15.2265   5.6980  -0.8592
 PEW  C23   C   CH2    0  -0.412   16.2256   6.6701  -0.2445
 PEW  C24   C   CH2    0  -0.406   17.0090   7.4657  -1.2811
 PEW  C25   C   CH2    0  -0.420   18.0001   8.4463  -0.6663
 PEW  C26   C   CH3    0  -0.662   18.7813   9.2336  -1.7093
 PEW  H481  H   HCH3   0   0.215  -17.1270   8.1029   0.9560
 PEW  H482  H   HCH3   0   0.215  -17.4834   7.6345  -0.7029
 PEW  H483  H   HCH3   0   0.225  -18.6364   7.2771   0.5795
 PEW  H471  H   HCH2   0   0.210  -17.3750   5.2109  -0.0395
 PEW  H472  H   HCH2   0   0.210  -17.0306   5.6715   1.6112
 PEW  H461  H   HCH2   0   0.206  -14.9118   6.7702   0.8670
 PEW  H462  H   HCH2   0   0.205  -15.2613   6.3262  -0.7888
 PEW  H451  H   HCH2   0   0.206  -15.2157   3.9041  -0.1498
 PEW  H452  H   HCH2   0   0.207  -14.8507   4.3469   1.5027
 PEW  H441  H   HCH2   0   0.209  -12.7214   5.4171   0.7559
 PEW  H442  H   HCH2   0   0.208  -13.0967   5.0184  -0.9065
 PEW  H431  H   HCH2   0   0.211  -13.0987   2.5835  -0.3235
 PEW  H432  H   HCH2   0   0.213  -12.6923   2.9788   1.3317
 PEW  H421  H   HCH2   0   0.220  -10.5445   3.9922   0.5844
 PEW  H422  H   HCH2   0   0.221  -10.9769   3.6959  -1.0883
 PEW  H411  H   HCH2   0   0.246  -11.0516   1.2288  -0.6260
 PEW  H412  H   HCH2   0   0.246  -10.6421   1.5393   1.0486
 PEW  H40   H   HCH1   0   0.312   -8.4872   2.5876   0.3310
 PEW  H39   H   HCH1   0   0.311   -8.6551   0.3179   1.1773
 PEW  H381  H   HCH2   0   0.248   -6.4814   1.3624   0.5019
 PEW  H382  H   HCH2   0   0.245   -6.5498   0.5160  -1.0299
 PEW  H371  H   HCH2   0   0.222   -6.5574  -1.6777   0.2023
 PEW  H372  H   HCH2   0   0.220   -6.5013  -0.8132   1.7247
 PEW  H361  H   HCH2   0   0.215   -4.2964   0.1576   1.1124
 PEW  H362  H   HCH2   0   0.212   -4.3862  -0.5884  -0.4692
 PEW  H351  H   HCH2   0   0.210   -4.4330  -2.8500   0.5921
 PEW  H352  H   HCH2   0   0.212   -4.3134  -2.1152   2.1758
 PEW  H341  H   HCH2   0   0.214   -2.0952  -1.1499   1.5820
 PEW  H342  H   HCH2   0   0.213   -2.2298  -1.8032  -0.0368
 PEW  H331  H   HCH2   0   0.224   -2.3157  -4.1171   0.8924
 PEW  H332  H   HCH2   0   0.225   -2.1691  -3.4794   2.5163
 PEW  H321  H   HCH2   0   0.271    0.0655  -2.4916   1.9369
 PEW  H322  H   HCH2   0   0.275   -0.0906  -3.0741   0.3028
 PEW  H2    H   HCH1   0   0.265    1.8494  -6.3185   2.6962
 PEW  H11   H   HCH2   0   0.224    3.1206  -7.4006   1.0507
 PEW  H12   H   HCH2   0   0.241    1.6553  -6.7817   0.3209
 PEW  H41   H   HCH2   0   0.201    7.0477  -5.8113  -2.1658
 PEW  H42   H   HCH2   0   0.212    5.8380  -5.9060  -3.4428
 PEW  H51   H   HCH2   0   0.198    7.3036  -4.1787  -4.0092
 PEW  H52   H   HCH2   0   0.223    5.7918  -3.4144  -3.5560
 PEW  HN61  H   HNH2   0   0.338    8.1179  -3.6036  -1.7953
 PEW  HN62  H   HNH2   0   0.349    7.5959  -2.2688  -2.5392
 PEW  H31   H   HCH2   0   0.243    4.2929  -6.0621   2.8399
 PEW  H32   H   HCH2   0   0.248    3.3698  -4.8307   3.7091
 PEW  H121  H   HCH2   0   0.253    5.3193  -2.0724   1.1748
 PEW  H122  H   HCH2   0   0.292    6.2191  -3.3077   0.3325
 PEW  H131  H   HCH2   0   0.218    8.1443  -3.0107   1.8976
 PEW  H132  H   HCH2   0   0.217    7.2398  -1.8314   2.8207
 PEW  H141  H   HCH2   0   0.207    7.1099  -0.3558   0.7978
 PEW  H142  H   HCH2   0   0.219    8.0210  -1.5383  -0.1127
 PEW  H151  H   HCH2   0   0.207    9.9301  -1.2725   1.5262
 PEW  H152  H   HCH2   0   0.206    9.0069  -0.0449   2.3661
 PEW  H161  H   HCH2   0   0.206    8.9439   1.2985   0.2080
 PEW  H162  H   HCH2   0   0.206    9.9756   0.0896  -0.5271
 PEW  H171  H   HCH2   0   0.206   11.6843   0.5523   1.3223
 PEW  H172  H   HCH2   0   0.206   10.6503   1.8511   1.8733
 PEW  H181  H   HCH2   0   0.206   10.8388   2.8655  -0.4812
 PEW  H182  H   HCH2   0   0.206   12.0253   1.6326  -0.8424
 PEW  H191  H   HCH2   0   0.206   13.4052   2.4753   1.1286
 PEW  H192  H   HCH2   0   0.206   12.2346   3.7583   1.3393
 PEW  H201  H   HCH2   0   0.206   12.7091   4.5252  -1.0261
 PEW  H202  H   HCH2   0   0.206   13.9327   3.2807  -1.1534
 PEW  H211  H   HCH2   0   0.206   15.1583   4.3187   0.7889
 PEW  H212  H   HCH2   0   0.206   13.9431   5.5762   0.8627
 PEW  H221  H   HCH2   0   0.206   14.5205   6.2529  -1.4872
 PEW  H222  H   HCH2   0   0.206   15.7534   5.0114  -1.5313
 PEW  H231  H   HCH2   0   0.206   16.9259   6.1181   0.3924
 PEW  H232  H   HCH2   0   0.206   15.6960   7.3631   0.4188
 PEW  H241  H   HCH2   0   0.205   16.3093   8.0126  -1.9232
 PEW  H242  H   HCH2   0   0.205   17.5451   6.7732  -1.9398
 PEW  H251  H   HCH2   0   0.210   18.6967   7.9000  -0.0224
 PEW  H252  H   HCH2   0   0.210   17.4629   9.1392  -0.0109
 PEW  H261  H   HCH3   0   0.225   19.4818   9.9296  -1.2459
 PEW  H262  H   HCH3   0   0.216   19.3554   8.5678  -2.3561
 PEW  H263  H   HCH3   0   0.216   18.1120   9.8134  -2.3473

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  1.522  0.020  1.522
 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  1.524  0.020  1.524
 PEW  C47  H471  single  0.970  0.020  1.090
 PEW  C47  H472  single  0.970  0.020  1.090
 PEW  C46  C45   single  1.523  0.020  1.523
 PEW  C46  H461  single  0.970  0.020  1.090
 PEW  C46  H462  single  0.970  0.020  1.090
 PEW  C45  C44   single  1.523  0.020  1.523
 PEW  C45  H451  single  0.970  0.020  1.090
 PEW  C45  H452  single  0.970  0.020  1.090
 PEW  C44  C43   single  1.523  0.020  1.523
 PEW  C44  H441  single  0.970  0.020  1.090
 PEW  C44  H442  single  0.970  0.020  1.090
 PEW  C43  C42   single  1.524  0.020  1.524
 PEW  C43  H431  single  0.970  0.020  1.090
 PEW  C43  H432  single  0.970  0.020  1.090
 PEW  C42  C41   single  1.524  0.020  1.524
 PEW  C42  H421  single  0.970  0.020  1.090
 PEW  C42  H422  single  0.970  0.020  1.090
 PEW  C41  C40   single  1.518  0.020  1.518
 PEW  C41  H411  single  0.970  0.020  1.090
 PEW  C41  H412  single  0.970  0.020  1.090
 PEW  C40  BR2   single  1.978  0.020  1.978
 PEW  C40  C39   single  1.520  0.020  1.520
 PEW  C40  H40   single  0.970  0.020  1.090
 PEW  C39  BR1   single  1.979  0.020  1.979
 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  1.524  0.020  1.524
 PEW  C37  H371  single  0.970  0.020  1.090
 PEW  C37  H372  single  0.970  0.020  1.090
 PEW  C36  C35   single  1.523  0.020  1.523
 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  1.520  0.020  1.520
 PEW  C33  H331  single  0.970  0.020  1.090
 PEW  C33  H332  single  0.970  0.020  1.090
 PEW  C32  C31   single  1.504  0.020  1.504
 PEW  C32  H321  single  0.970  0.020  1.090
 PEW  C32  H322  single  0.970  0.020  1.090
 PEW  C31  O31   double  1.205  0.020  1.205
 PEW  C31  O2    single  1.331  0.020  1.331
 PEW  O2   C2    single  1.433  0.020  1.433
 PEW  C2   C1    single  1.519  0.020  1.519
 PEW  C2   C3    single  1.512  0.020  1.512
 PEW  C2   H2    single  0.970  0.020  1.090
 PEW  C1   O3P   single  1.409  0.020  1.409
 PEW  C1   H11   single  0.970  0.020  1.090
 PEW  C1   H12   single  0.970  0.020  1.090
 PEW  O3P  P     single  1.645  0.020  1.645
 PEW  P    O1P   deloc   1.499  0.020  1.499
 PEW  P    O2P   deloc   1.501  0.020  1.501
 PEW  P    O4P   single  1.635  0.020  1.635
 PEW  O4P  C4    single  1.417  0.020  1.417
 PEW  C4   C5    single  1.512  0.020  1.512
 PEW  C4   H41   single  0.970  0.020  1.090
 PEW  C4   H42   single  0.970  0.020  1.090
 PEW  C5   N6    single  1.452  0.020  1.452
 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  1.420  0.020  1.420
 PEW  C3   H31   single  0.970  0.020  1.090
 PEW  C3   H32   single  0.970  0.020  1.090
 PEW  O3   C11   single  1.327  0.020  1.327
 PEW  C11  O11   double  1.207  0.020  1.207
 PEW  C11  C12   single  1.502  0.020  1.502
 PEW  C12  C13   single  1.522  0.020  1.522
 PEW  C12  H121  single  0.970  0.020  1.090
 PEW  C12  H122  single  0.970  0.020  1.090
 PEW  C13  C14   single  1.523  0.020  1.523
 PEW  C13  H131  single  0.970  0.020  1.090
 PEW  C13  H132  single  0.970  0.020  1.090
 PEW  C14  C15   single  1.523  0.020  1.523
 PEW  C14  H141  single  0.970  0.020  1.090
 PEW  C14  H142  single  0.970  0.020  1.090
 PEW  C15  C16   single  1.524  0.020  1.524
 PEW  C15  H151  single  0.970  0.020  1.090
 PEW  C15  H152  single  0.970  0.020  1.090
 PEW  C16  C17   single  1.524  0.020  1.524
 PEW  C16  H161  single  0.970  0.020  1.090
 PEW  C16  H162  single  0.970  0.020  1.090
 PEW  C17  C18   single  1.524  0.020  1.524
 PEW  C17  H171  single  0.970  0.020  1.090
 PEW  C17  H172  single  0.970  0.020  1.090
 PEW  C18  C19   single  1.524  0.020  1.524
 PEW  C18  H181  single  0.970  0.020  1.090
 PEW  C18  H182  single  0.970  0.020  1.090
 PEW  C19  C20   single  1.523  0.020  1.523
 PEW  C19  H191  single  0.970  0.020  1.090
 PEW  C19  H192  single  0.970  0.020  1.090
 PEW  C20  C21   single  1.523  0.020  1.523
 PEW  C20  H201  single  0.970  0.020  1.090
 PEW  C20  H202  single  0.970  0.020  1.090
 PEW  C21  C22   single  1.524  0.020  1.524
 PEW  C21  H211  single  0.970  0.020  1.090
 PEW  C21  H212  single  0.970  0.020  1.090
 PEW  C22  C23   single  1.523  0.020  1.523
 PEW  C22  H221  single  0.970  0.020  1.090
 PEW  C22  H222  single  0.970  0.020  1.090
 PEW  C23  C24   single  1.523  0.020  1.523
 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  1.522  0.020  1.522
 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  107.60  3.000
 PEW  H483  C48  H481  107.61  3.000
 PEW  H482  C48  H481  107.44  3.000
 PEW  H483  C48  C47   111.62  3.000
 PEW  H482  C48  C47   111.17  3.000
 PEW  H481  C48  C47   111.20  3.000
 PEW  H472  C47  H471  105.98  3.000
 PEW  H472  C47  C46   109.27  3.000
 PEW  H471  C47  C46   109.18  3.000
 PEW  H472  C47  C48   109.60  3.000
 PEW  H471  C47  C48   109.61  3.000
 PEW  C46   C47  C48   112.97  3.000
 PEW  H462  C46  H461  105.93  3.000
 PEW  H462  C46  C45   109.31  3.000
 PEW  H461  C46  C45   109.55  3.000
 PEW  H462  C46  C47   109.23  3.000
 PEW  H461  C46  C47   109.35  3.000
 PEW  C45   C46  C47   113.20  3.000
 PEW  H452  C45  H451  105.92  3.000
 PEW  H452  C45  C44   109.36  3.000
 PEW  H451  C45  C44   109.15  3.000
 PEW  H452  C45  C46   109.41  3.000
 PEW  H451  C45  C46   109.23  3.000
 PEW  C44   C45  C46   113.50  3.000
 PEW  H442  C44  H441  106.03  3.000
 PEW  H442  C44  C43   109.22  3.000
 PEW  H441  C44  C43   109.69  3.000
 PEW  H442  C44  C45   109.30  3.000
 PEW  H441  C44  C45   109.51  3.000
 PEW  C43   C44  C45   112.87  3.000
 PEW  H432  C43  H431  105.98  3.000
 PEW  H432  C43  C42   109.54  3.000
 PEW  H431  C43  C42   109.07  3.000
 PEW  H432  C43  C44   109.49  3.000
 PEW  H431  C43  C44   109.08  3.000
 PEW  C42   C43  C44   113.42  3.000
 PEW  H422  C42  H421  106.47  3.000
 PEW  H422  C42  C41   110.10  3.000
 PEW  H421  C42  C41   109.84  3.000
 PEW  H422  C42  C43   109.05  3.000
 PEW  H421  C42  C43   109.74  3.000
 PEW  C41   C42  C43   111.51  3.000
 PEW  H412  C41  H411  106.32  3.000
 PEW  H412  C41  C40   106.02  3.000
 PEW  H411  C41  C40   110.56  3.000
 PEW  H412  C41  C42   108.65  3.000
 PEW  H411  C41  C42   109.70  3.000
 PEW  C40   C41  C42   115.15  3.000
 PEW  H40   C40  C39   105.98  3.000
 PEW  H40   C40  BR2   104.53  3.000
 PEW  C39   C40  BR2   110.93  3.000
 PEW  H40   C40  C41   109.33  3.000
 PEW  C39   C40  C41   114.88  3.000
 PEW  BR2   C40  C41   110.57  3.000
 PEW  H39   C39  C38   109.40  3.000
 PEW  H39   C39  BR1   104.57  3.000
 PEW  C38   C39  BR1   110.41  3.000
 PEW  H39   C39  C40   105.76  3.000
 PEW  C38   C39  C40   115.27  3.000
 PEW  BR1   C39  C40   110.78  3.000
 PEW  H382  C38  H381  106.31  3.000
 PEW  H382  C38  C37   109.89  3.000
 PEW  H381  C38  C37   108.87  3.000
 PEW  H382  C38  C39   110.54  3.000
 PEW  H381  C38  C39   106.21  3.000
 PEW  C37   C38  C39   114.62  3.000
 PEW  H372  C37  H371  106.34  3.000
 PEW  H372  C37  C36   109.56  3.000
 PEW  H371  C37  C36   108.68  3.000
 PEW  H372  C37  C38   109.66  3.000
 PEW  H371  C37  C38   110.07  3.000
 PEW  C36   C37  C38   112.35  3.000
 PEW  H362  C36  H361  106.12  3.000
 PEW  H362  C36  C35   109.11  3.000
 PEW  H361  C36  C35   109.80  3.000
 PEW  H362  C36  C37   109.28  3.000
 PEW  H361  C36  C37   109.87  3.000
 PEW  C35   C36  C37   112.46  3.000
 PEW  H352  C35  H351  105.99  3.000
 PEW  H352  C35  C34   109.45  3.000
 PEW  H351  C35  C34   109.13  3.000
 PEW  H352  C35  C36   109.56  3.000
 PEW  H351  C35  C36   108.97  3.000
 PEW  C34   C35  C36   113.47  3.000
 PEW  H342  C34  H341  106.09  3.000
 PEW  H342  C34  C33   109.26  3.000
 PEW  H341  C34  C33   109.83  3.000
 PEW  H342  C34  C35   109.30  3.000
 PEW  H341  C34  C35   109.68  3.000
 PEW  C33   C34  C35   112.47  3.000
 PEW  H332  C33  H331  106.39  3.000
 PEW  H332  C33  C32   109.79  3.000
 PEW  H331  C33  C32   109.86  3.000
 PEW  H332  C33  C34   109.54  3.000
 PEW  H331  C33  C34   109.03  3.000
 PEW  C32   C33  C34   112.06  3.000
 PEW  H322  C32  H321  105.40  3.000
 PEW  H322  C32  C31   107.38  3.000
 PEW  H321  C32  C31   108.85  3.000
 PEW  H322  C32  C33   110.28  3.000
 PEW  H321  C32  C33   110.85  3.000
 PEW  C31   C32  C33   113.70  3.000
 PEW  O2    C31  O31   123.68  3.000
 PEW  O2    C31  C32   111.26  3.000
 PEW  O31   C31  C32   125.06  3.000
 PEW  C2    O2   C31   119.14  3.000
 PEW  H2    C2   C3    106.26  3.000
 PEW  H2    C2   C1    106.52  3.000
 PEW  C3    C2   C1    115.17  3.000
 PEW  H2    C2   O2    110.17  3.000
 PEW  C3    C2   O2    107.42  3.000
 PEW  C1    C2   O2    111.16  3.000
 PEW  H12   C1   H11   106.12  3.000
 PEW  H12   C1   O3P   108.84  3.000
 PEW  H11   C1   O3P   112.77  3.000
 PEW  H12   C1   C2    109.10  3.000
 PEW  H11   C1   C2    106.73  3.000
 PEW  O3P   C1   C2    113.00  3.000
 PEW  P     O3P  C1    117.37  3.000
 PEW  O4P   P    O2P   110.15  3.000
 PEW  O4P   P    O1P   111.01  3.000
 PEW  O2P   P    O1P   118.84  3.000
 PEW  O4P   P    O3P    93.81  3.000
 PEW  O2P   P    O3P   109.58  3.000
 PEW  O1P   P    O3P   110.62  3.000
 PEW  C4    O4P  P     117.01  3.000
 PEW  H42   C4   H41   106.87  3.000
 PEW  H42   C4   C5    108.66  3.000
 PEW  H41   C4   C5    108.93  3.000
 PEW  H42   C4   O4P   110.44  3.000
 PEW  H41   C4   O4P   111.35  3.000
 PEW  C5    C4   O4P   110.46  3.000
 PEW  H52   C5   H51   106.19  3.000
 PEW  H52   C5   N6    108.82  3.000
 PEW  H51   C5   N6    113.79  3.000
 PEW  H52   C5   C4    109.24  3.000
 PEW  H51   C5   C4    106.48  3.000
 PEW  N6    C5   C4    112.08  3.000
 PEW  HN62  N6   HN61  105.85  3.000
 PEW  HN62  N6   C5    109.60  3.000
 PEW  HN61  N6   C5    109.56  3.000
 PEW  H32   C3   H31   108.02  3.000
 PEW  H32   C3   O3    109.57  3.000
 PEW  H31   C3   O3    111.25  3.000
 PEW  H32   C3   C2    109.74  3.000
 PEW  H31   C3   C2    108.55  3.000
 PEW  O3    C3   C2    109.68  3.000
 PEW  C11   O3   C3    117.76  3.000
 PEW  C12   C11  O11   125.07  3.000
 PEW  C12   C11  O3    111.62  3.000
 PEW  O11   C11  O3    123.29  3.000
 PEW  H122  C12  H121  105.60  3.000
 PEW  H122  C12  C13   110.51  3.000
 PEW  H121  C12  C13   110.42  3.000
 PEW  H122  C12  C11   108.32  3.000
 PEW  H121  C12  C11   108.52  3.000
 PEW  C13   C12  C11   113.16  3.000
 PEW  H132  C13  H131  106.20  3.000
 PEW  H132  C13  C14   109.33  3.000
 PEW  H131  C13  C14   109.34  3.000
 PEW  H132  C13  C12   109.86  3.000
 PEW  H131  C13  C12   109.75  3.000
 PEW  C14   C13  C12   112.17  3.000
 PEW  H142  C14  H141  105.99  3.000
 PEW  H142  C14  C15   109.91  3.000
 PEW  H141  C14  C15   109.22  3.000
 PEW  H142  C14  C13   109.10  3.000
 PEW  H141  C14  C13   109.49  3.000
 PEW  C15   C14  C13   112.90  3.000
 PEW  H152  C15  H151  106.06  3.000
 PEW  H152  C15  C16   109.47  3.000
 PEW  H151  C15  C16   109.06  3.000
 PEW  H152  C15  C14   109.26  3.000
 PEW  H151  C15  C14   109.38  3.000
 PEW  C16   C15  C14   113.36  3.000
 PEW  H162  C16  H161  106.08  3.000
 PEW  H162  C16  C17   109.75  3.000
 PEW  H161  C16  C17   108.96  3.000
 PEW  H162  C16  C15   109.20  3.000
 PEW  H161  C16  C15   109.52  3.000
 PEW  C17   C16  C15   113.09  3.000
 PEW  H172  C17  H171  105.94  3.000
 PEW  H172  C17  C18   109.63  3.000
 PEW  H171  C17  C18   109.15  3.000
 PEW  H172  C17  C16   108.88  3.000
 PEW  H171  C17  C16   109.52  3.000
 PEW  C18   C17  C16   113.45  3.000
 PEW  H182  C18  H181  105.87  3.000
 PEW  H182  C18  C19   109.60  3.000
 PEW  H181  C18  C19   109.08  3.000
 PEW  H182  C18  C17   109.07  3.000
 PEW  H181  C18  C17   109.64  3.000
 PEW  C19   C18  C17   113.32  3.000
 PEW  H192  C19  H191  105.95  3.000
 PEW  H192  C19  C20   109.46  3.000
 PEW  H191  C19  C20   109.25  3.000
 PEW  H192  C19  C18   109.01  3.000
 PEW  H191  C19  C18   109.62  3.000
 PEW  C20   C19  C18   113.28  3.000
 PEW  H202  C20  H201  105.97  3.000
 PEW  H202  C20  C21   109.42  3.000
 PEW  H201  C20  C21   109.21  3.000
 PEW  H202  C20  C19   109.11  3.000
 PEW  H201  C20  C19   109.41  3.000
 PEW  C21   C20  C19   113.45  3.000
 PEW  H212  C21  H211  106.01  3.000
 PEW  H212  C21  C22   109.32  3.000
 PEW  H211  C21  C22   109.27  3.000
 PEW  H212  C21  C20   109.26  3.000
 PEW  H211  C21  C20   109.50  3.000
 PEW  C22   C21  C20   113.24  3.000
 PEW  H222  C22  H221  105.99  3.000
 PEW  H222  C22  C23   109.39  3.000
 PEW  H221  C22  C23   109.31  3.000
 PEW  H222  C22  C21   109.21  3.000
 PEW  H221  C22  C21   109.30  3.000
 PEW  C23   C22  C21   113.37  3.000
 PEW  H232  C23  H231  106.00  3.000
 PEW  H232  C23  C24   109.28  3.000
 PEW  H231  C23  C24   109.26  3.000
 PEW  H232  C23  C22   109.32  3.000
 PEW  H231  C23  C22   109.40  3.000
 PEW  C24   C23  C22   113.32  3.000
 PEW  H242  C24  H241  105.99  3.000
 PEW  H242  C24  C25   109.33  3.000
 PEW  H241  C24  C25   109.30  3.000
 PEW  H242  C24  C23   109.30  3.000
 PEW  H241  C24  C23   109.33  3.000
 PEW  C25   C24  C23   113.33  3.000
 PEW  H252  C25  H251  106.02  3.000
 PEW  H252  C25  C26   109.55  3.000
 PEW  H251  C25  C26   109.54  3.000
 PEW  H252  C25  C24   109.25  3.000
 PEW  H251  C25  C24   109.28  3.000
 PEW  C26   C25  C24   112.96  3.000
 PEW  H263  C26  H262  107.47  3.000
 PEW  H263  C26  H261  107.65  3.000
 PEW  H262  C26  H261  107.65  3.000
 PEW  H263  C26  C25   111.13  3.000
 PEW  H262  C26  C25   111.13  3.000
 PEW  H261  C26  C25   111.62  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  -179.22  30.0  3
 PEW  Var_02  C44   C45  C46  C47   179.23  30.0  3
 PEW  Var_03  C43   C44  C45  C46  -177.98  30.0  3
 PEW  Var_04  C42   C43  C44  C45   178.43  30.0  3
 PEW  Var_05  C41   C42  C43  C44  -176.28  30.0  3
 PEW  Var_06  C40   C41  C42  C43  -176.69  30.0  3
 PEW  Var_07  C36   C37  C38  C39  -177.38  30.0  3
 PEW  Var_08  C35   C36  C37  C38  -175.06  30.0  3
 PEW  Var_09  C34   C35  C36  C37   178.38  30.0  3
 PEW  Var_10  C33   C34  C35  C36  -176.17  30.0  3
 PEW  Var_11  C32   C33  C34  C35   179.39  30.0  3
 PEW  Var_12  C31   C32  C33  C34  -176.78  30.0  3
 PEW  Var_13  O31   C31  C32  C33     7.51  30.0  3
 PEW  Var_14  O1P   P    O3P  C1    -60.72  30.0  3
 PEW  Var_15  C5    C4   O4P  P    -163.98  30.0  3
 PEW  Var_16  N6    C5   C4   O4P    65.70  30.0  3
 PEW  Var_17  O11   C11  O3   C3     -5.49  30.0  3
 PEW  Var_18  C13   C12  C11  O3    165.05  30.0  3
 PEW  Var_19  C14   C13  C12  C11  -176.87  30.0  3
 PEW  Var_20  C15   C14  C13  C12   179.36  30.0  3
 PEW  Var_21  C16   C15  C14  C13   176.92  30.0  3
 PEW  Var_22  C17   C16  C15  C14   174.64  30.0  3
 PEW  Var_23  C18   C17  C16  C15   173.19  30.0  3
 PEW  Var_24  C19   C18  C17  C16   171.29  30.0  3
 PEW  Var_25  C20   C19  C18  C17   174.60  30.0  3
 PEW  Var_26  C21   C20  C19  C18   176.14  30.0  3
 PEW  Var_27  C22   C21  C20  C19   178.08  30.0  3
 PEW  Var_28  C23   C22  C21  C20   178.59  30.0  3
 PEW  Var_29  C24   C23  C22  C21   179.38  30.0  3
 PEW  Var_30  C25   C24  C23  C22   179.52  30.0  3
 PEW  Var_31  C26   C25  C24  C23   179.82  30.0  3
 PEW  Var_32  H481  C48  C47  C46   -59.52  30.0  3
 PEW  Var_33  H11   C1   O3P  P      -3.76  30.0  1
 PEW  Var_34  HN61  N6   C5   C4     62.98  30.0  3
 PEW  Var_35  H31   C3   O3   C11   -42.85  30.0  1
 PEW  Var_36  H261  C26  C25  C24   179.87  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

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

