# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 01:52:14 2020
#   Inital geometry file: a 270 line input string
#   Ligand name: (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OCCN
#
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
 PEV  PEV  '(1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl octadecanoate'  ligand  126  49  .  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_PEV
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
 PEV  C48   C  CH3    0  -0.662   20.5584   6.7616  -0.8987
 PEV  C47   C  CH2    0  -0.419   19.8104   5.4818  -0.5523
 PEV  C46   C  CH2    0  -0.406   18.3154   5.5746  -0.8330
 PEV  C45   C  CH2    0  -0.411   17.5571   4.2994  -0.4889
 PEV  C44   C  CH2    0  -0.412   16.0606   4.3937  -0.7599
 PEV  C43   C  CH2    0  -0.412   15.3053   3.1194  -0.4056
 PEV  C42   C  CH2    0  -0.412   13.8060   3.2114  -0.6615
 PEV  C41   C  CH2    0  -0.412   13.0566   1.9395  -0.2863
 PEV  C40   C  CH2    0  -0.412   11.5531   2.0270  -0.5184
 PEV  C39   C  CH2    0  -0.412   10.8130   0.7597  -0.1104
 PEV  C38   C  CH2    0  -0.412    9.3042   0.8433  -0.3071
 PEV  C37   C  CH2    0  -0.412    8.5756  -0.4170   0.1421
 PEV  C36   C  CH2    0  -0.412    7.0617  -0.3319  -0.0066
 PEV  C35   C  CH2    0  -0.412    6.3446  -1.5844   0.4817
 PEV  C34   C  CH2    0  -0.416    4.8273  -1.4848   0.3936
 PEV  C33   C  CH2    0  -0.418    4.1241  -2.7366   0.9037
 PEV  C32   C  CH2    0  -0.581    2.6099  -2.5866   0.8805
 PEV  C31   C  C      0   0.609    1.8797  -3.8007   1.3859
 PEV  O31   O  O      0  -0.453    2.3240  -4.9217   1.3860
 PEV  O2    O  O2     0  -0.465    0.6616  -3.4909   1.8217
 PEV  C2    C  CH1    0  -0.028   -0.2002  -4.5335   2.2927
 PEV  C1    C  CH2    0  -0.171   -0.9386  -5.1808   1.1364
 PEV  O3P   O  O2     0  -0.608   -1.6215  -4.1975   0.3974
 PEV  P     P  P      0   1.353   -2.3305  -4.6598  -1.0099
 PEV  O1P   O  O      0  -0.798   -1.3284  -4.6131  -2.1236
 PEV  O2P   O  OP    -1  -0.804   -3.1363  -5.9048  -0.7982
 PEV  O4P   O  O2     0  -0.606   -3.2989  -3.3401  -1.0745
 PEV  C4    C  CH2    0  -0.150   -4.0668  -3.1359  -2.2489
 PEV  C5    C  CH2    0  -0.326   -4.8153  -1.8295  -2.1177
 PEV  N6    N  NH2    0  -0.803   -3.8975  -0.7035  -2.0474
 PEV  C3    C  CH2    0  -0.225   -1.0756  -3.9329   3.3734
 PEV  O3    O  O2     0  -0.465   -1.8567  -2.8390   2.9086
 PEV  C11   C  C      0   0.634   -3.1364  -3.0336   2.5835
 PEV  O11   O  O      0  -0.454   -3.7192  -4.0742   2.7448
 PEV  C12   C  CH2    0  -0.583   -3.7412  -1.7717   2.0362
 PEV  C13   C  CH2    0  -0.422   -5.2370  -1.8590   1.7870
 PEV  C14   C  CH2    0  -0.424   -5.8099  -0.5219   1.3337
 PEV  C15   C  CH2    0  -0.413   -7.3124  -0.5629   1.0894
 PEV  C16   C  CH2    0  -0.411   -7.8711   0.7748   0.6208
 PEV  C17   C  CH2    0  -0.412   -9.3872   0.7821   0.4717
 PEV  C18   C  CH2    0  -0.412   -9.9356   2.1254   0.0053
 PEV  C19   C  CH2    0  -0.411  -11.4577   2.1760  -0.0355
 PEV  C20   C  CH2    0  -0.411  -12.0019   3.5174  -0.5120
 PEV  C21   C  CH2    0  -0.411  -13.5232   3.5944  -0.4862
 PEV  C22   C  CH2    0  -0.411  -14.0671   4.9323  -0.9723
 PEV  C23   C  CH2    0  -0.411  -15.5868   5.0217  -0.9150
 PEV  C24   C  CH2    0  -0.406  -16.1306   6.3580  -1.4052
 PEV  C25   C  CH2    0  -0.419  -17.6492   6.4567  -1.3303
 PEV  C26   C  CH3    0  -0.662  -18.1799   7.7948  -1.8262
 PEV  H481  H  HCH3   0   0.215   20.4588   7.0015  -1.9592
 PEV  H482  H  HCH3   0   0.215   20.1687   7.6103  -0.3331
 PEV  H483  H  HCH3   0   0.225   21.6231   6.6783  -0.6779
 PEV  H471  H  HCH2   0   0.210   20.2325   4.6447  -1.1172
 PEV  H472  H  HCH2   0   0.210   19.9638   5.2404   0.5040
 PEV  H461  H  HCH2   0   0.205   17.8921   6.4129  -0.2680
 PEV  H462  H  HCH2   0   0.205   18.1611   5.8169  -1.8906
 PEV  H451  H  HCH2   0   0.206   17.9773   3.4622  -1.0577
 PEV  H452  H  HCH2   0   0.206   17.7171   4.0551   0.5674
 PEV  H441  H  HCH2   0   0.206   15.6414   5.2331  -0.1935
 PEV  H442  H  HCH2   0   0.206   15.8983   4.6330  -1.8168
 PEV  H431  H  HCH2   0   0.206   15.7205   2.2805  -0.9757
 PEV  H432  H  HCH2   0   0.206   15.4754   2.8784   0.6498
 PEV  H421  H  HCH2   0   0.206   13.3927   4.0551  -0.0973
 PEV  H422  H  HCH2   0   0.206   13.6314   3.4416  -1.7184
 PEV  H411  H  HCH2   0   0.206   13.4640   1.0962  -0.8554
 PEV  H412  H  HCH2   0   0.205   13.2432   1.7075   0.7684
 PEV  H401  H  HCH2   0   0.206   11.1487   2.8781   0.0413
 PEV  H402  H  HCH2   0   0.206   11.3596   2.2420  -1.5752
 PEV  H391  H  HCH2   0   0.206   11.2078  -0.0907  -0.6779
 PEV  H392  H  HCH2   0   0.205   11.0245   0.5418   0.9426
 PEV  H381  H  HCH2   0   0.205    8.9137   1.7036   0.2484
 PEV  H382  H  HCH2   0   0.207    9.0834   1.0401  -1.3621
 PEV  H371  H  HCH2   0   0.207    8.9507  -1.2762  -0.4255
 PEV  H372  H  HCH2   0   0.206    8.8211  -0.6194   1.1908
 PEV  H361  H  HCH2   0   0.206    6.6920   0.5363   0.5508
 PEV  H362  H  HCH2   0   0.208    6.8062  -0.1479  -1.0561
 PEV  H351  H  HCH2   0   0.209    6.6892  -2.4501  -0.0949
 PEV  H352  H  HCH2   0   0.208    6.6310  -1.7803   1.5211
 PEV  H341  H  HCH2   0   0.211    4.4891  -0.6157   0.9689
 PEV  H342  H  HCH2   0   0.213    4.5310  -1.2953  -0.6440
 PEV  H331  H  HCH2   0   0.226    4.4252  -3.5956   0.2993
 PEV  H332  H  HCH2   0   0.224    4.4538  -2.9453   1.9258
 PEV  H321  H  HCH2   0   0.263    2.2996  -1.7107   1.4545
 PEV  H322  H  HCH2   0   0.278    2.2655  -2.4081  -0.1451
 PEV  H2    H  HCH1   0   0.266    0.3848  -5.3175   2.7841
 PEV  H11   H  HCH2   0   0.227   -0.2149  -5.7182   0.5124
 PEV  H12   H  HCH2   0   0.226   -1.6222  -5.9284   1.5520
 PEV  H41   H  HCH2   0   0.204   -3.4225  -3.1022  -3.1346
 PEV  H42   H  HCH2   0   0.207   -4.7872  -3.9497  -2.3909
 PEV  H51   H  HCH2   0   0.228   -5.4389  -1.7182  -3.0080
 PEV  H52   H  HCH2   0   0.207   -5.5011  -1.9003  -1.2620
 PEV  HN61  H  HNH2   0   0.348   -4.4196   0.1586  -1.9614
 PEV  HN62  H  HNH2   0   0.344   -3.3391  -0.7740  -1.2060
 PEV  H31   H  HCH2   0   0.250   -1.6986  -4.7194   3.8005
 PEV  H32   H  HCH2   0   0.264   -0.4440  -3.5377   4.1700
 PEV  H121  H  HCH2   0   0.262   -3.5133  -0.9544   2.7277
 PEV  H122  H  HCH2   0   0.271   -3.2150  -1.5312   1.1073
 PEV  H131  H  HCH2   0   0.226   -5.4339  -2.6194   1.0270
 PEV  H132  H  HCH2   0   0.222   -5.7512  -2.1812   2.6964
 PEV  H141  H  HCH2   0   0.217   -5.5896   0.2422   2.0873
 PEV  H142  H  HCH2   0   0.201   -5.3024  -0.1980   0.4186
 PEV  H151  H  HCH2   0   0.208   -7.5423  -1.3352   0.3468
 PEV  H152  H  HCH2   0   0.209   -7.8210  -0.8662   2.0111
 PEV  H161  H  HCH2   0   0.206   -7.5800   1.5556   1.3326
 PEV  H162  H  HCH2   0   0.207   -7.4058   1.0472  -0.3331
 PEV  H171  H  HCH2   0   0.207   -9.6925  -0.0008  -0.2313
 PEV  H172  H  HCH2   0   0.206   -9.8431   0.5203   1.4331
 PEV  H181  H  HCH2   0   0.205   -9.5692   2.9151   0.6711
 PEV  H182  H  HCH2   0   0.207   -9.5337   2.3570  -0.9873
 PEV  H191  H  HCH2   0   0.206  -11.8347   1.3787  -0.6858
 PEV  H192  H  HCH2   0   0.205  -11.8504   1.9613   0.9646
 PEV  H201  H  HCH2   0   0.205  -11.5897   4.3177   0.1130
 PEV  H202  H  HCH2   0   0.206  -11.6436   3.7137  -1.5287
 PEV  H211  H  HCH2   0   0.206  -13.9403   2.7881  -1.1000
 PEV  H212  H  HCH2   0   0.205  -13.8760   3.4098   0.5347
 PEV  H221  H  HCH2   0   0.205  -13.6341   5.7396  -0.3709
 PEV  H222  H  HCH2   0   0.206  -13.7308   5.1085  -2.0003
 PEV  H231  H  HCH2   0   0.206  -16.0218   4.2116  -1.5109
 PEV  H232  H  HCH2   0   0.205  -15.9203   4.8511   0.1149
 PEV  H241  H  HCH2   0   0.205  -15.6862   7.1687  -0.8167
 PEV  H242  H  HCH2   0   0.205  -15.8075   6.5246  -2.4392
 PEV  H251  H  HCH2   0   0.210  -18.0936   5.6454  -1.9153
 PEV  H252  H  HCH2   0   0.209  -17.9712   6.2949  -0.2966
 PEV  H261  H  HCH3   0   0.215  -17.7589   8.6223  -1.2519
 PEV  H262  H  HCH3   0   0.216  -17.9212   7.9575  -2.8742
 PEV  H263  H  HCH3   0   0.225  -19.2658   7.8534  -1.7423

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
 PEV  C48  C47   single  1.522  0.020  1.522
 PEV  C48  H481  single  0.970  0.020  1.090
 PEV  C48  H482  single  0.970  0.020  1.090
 PEV  C48  H483  single  0.970  0.020  1.090
 PEV  C47  C46   single  1.524  0.020  1.524
 PEV  C47  H471  single  0.970  0.020  1.090
 PEV  C47  H472  single  0.970  0.020  1.090
 PEV  C46  C45   single  1.523  0.020  1.523
 PEV  C46  H461  single  0.970  0.020  1.090
 PEV  C46  H462  single  0.970  0.020  1.090
 PEV  C45  C44   single  1.524  0.020  1.524
 PEV  C45  H451  single  0.970  0.020  1.090
 PEV  C45  H452  single  0.970  0.020  1.090
 PEV  C44  C43   single  1.523  0.020  1.523
 PEV  C44  H441  single  0.970  0.020  1.090
 PEV  C44  H442  single  0.970  0.020  1.090
 PEV  C43  C42   single  1.524  0.020  1.524
 PEV  C43  H431  single  0.970  0.020  1.090
 PEV  C43  H432  single  0.970  0.020  1.090
 PEV  C42  C41   single  1.523  0.020  1.523
 PEV  C42  H421  single  0.970  0.020  1.090
 PEV  C42  H422  single  0.970  0.020  1.090
 PEV  C41  C40   single  1.524  0.020  1.524
 PEV  C41  H411  single  0.970  0.020  1.090
 PEV  C41  H412  single  0.970  0.020  1.090
 PEV  C40  C39   single  1.523  0.020  1.523
 PEV  C40  H401  single  0.970  0.020  1.090
 PEV  C40  H402  single  0.970  0.020  1.090
 PEV  C39  C38   single  1.524  0.020  1.524
 PEV  C39  H391  single  0.970  0.020  1.090
 PEV  C39  H392  single  0.970  0.020  1.090
 PEV  C38  C37   single  1.524  0.020  1.524
 PEV  C38  H381  single  0.970  0.020  1.090
 PEV  C38  H382  single  0.970  0.020  1.090
 PEV  C37  C36   single  1.524  0.020  1.524
 PEV  C37  H371  single  0.970  0.020  1.090
 PEV  C37  H372  single  0.970  0.020  1.090
 PEV  C36  C35   single  1.524  0.020  1.524
 PEV  C36  H361  single  0.970  0.020  1.090
 PEV  C36  H362  single  0.970  0.020  1.090
 PEV  C35  C34   single  1.523  0.020  1.523
 PEV  C35  H351  single  0.970  0.020  1.090
 PEV  C35  H352  single  0.970  0.020  1.090
 PEV  C34  C33   single  1.524  0.020  1.524
 PEV  C34  H341  single  0.970  0.020  1.090
 PEV  C34  H342  single  0.970  0.020  1.090
 PEV  C33  C32   single  1.522  0.020  1.522
 PEV  C33  H331  single  0.970  0.020  1.090
 PEV  C33  H332  single  0.970  0.020  1.090
 PEV  C32  C31   single  1.504  0.020  1.504
 PEV  C32  H321  single  0.970  0.020  1.090
 PEV  C32  H322  single  0.970  0.020  1.090
 PEV  C31  O31   double  1.206  0.020  1.206
 PEV  C31  O2    single  1.330  0.020  1.330
 PEV  O2   C2    single  1.432  0.020  1.432
 PEV  C2   C1    single  1.517  0.020  1.517
 PEV  C2   C3    single  1.515  0.020  1.515
 PEV  C2   H2    single  0.970  0.020  1.090
 PEV  C1   O3P   single  1.407  0.020  1.407
 PEV  C1   H11   single  0.970  0.020  1.090
 PEV  C1   H12   single  0.970  0.020  1.090
 PEV  O3P  P     single  1.642  0.020  1.642
 PEV  P    O1P   deloc   1.499  0.020  1.499
 PEV  P    O2P   deloc   1.498  0.020  1.498
 PEV  P    O4P   single  1.638  0.020  1.638
 PEV  O4P  C4    single  1.418  0.020  1.418
 PEV  C4   C5    single  1.511  0.020  1.511
 PEV  C4   H41   single  0.970  0.020  1.090
 PEV  C4   H42   single  0.970  0.020  1.090
 PEV  C5   N6    single  1.454  0.020  1.454
 PEV  C5   H51   single  0.970  0.020  1.090
 PEV  C5   H52   single  0.970  0.020  1.090
 PEV  N6   HN61  single  0.890  0.020  1.040
 PEV  N6   HN62  single  0.890  0.020  1.040
 PEV  C3   O3    single  1.422  0.020  1.422
 PEV  C3   H31   single  0.970  0.020  1.090
 PEV  C3   H32   single  0.970  0.020  1.090
 PEV  O3   C11   single  1.335  0.020  1.335
 PEV  C11  O11   double  1.204  0.020  1.204
 PEV  C11  C12   single  1.503  0.020  1.503
 PEV  C12  C13   single  1.519  0.020  1.519
 PEV  C12  H121  single  0.970  0.020  1.090
 PEV  C12  H122  single  0.970  0.020  1.090
 PEV  C13  C14   single  1.524  0.020  1.524
 PEV  C13  H131  single  0.970  0.020  1.090
 PEV  C13  H132  single  0.970  0.020  1.090
 PEV  C14  C15   single  1.523  0.020  1.523
 PEV  C14  H141  single  0.970  0.020  1.090
 PEV  C14  H142  single  0.970  0.020  1.090
 PEV  C15  C16   single  1.524  0.020  1.524
 PEV  C15  H151  single  0.970  0.020  1.090
 PEV  C15  H152  single  0.970  0.020  1.090
 PEV  C16  C17   single  1.523  0.020  1.523
 PEV  C16  H161  single  0.970  0.020  1.090
 PEV  C16  H162  single  0.970  0.020  1.090
 PEV  C17  C18   single  1.524  0.020  1.524
 PEV  C17  H171  single  0.970  0.020  1.090
 PEV  C17  H172  single  0.970  0.020  1.090
 PEV  C18  C19   single  1.523  0.020  1.523
 PEV  C18  H181  single  0.970  0.020  1.090
 PEV  C18  H182  single  0.970  0.020  1.090
 PEV  C19  C20   single  1.524  0.020  1.524
 PEV  C19  H191  single  0.970  0.020  1.090
 PEV  C19  H192  single  0.970  0.020  1.090
 PEV  C20  C21   single  1.523  0.020  1.523
 PEV  C20  H201  single  0.970  0.020  1.090
 PEV  C20  H202  single  0.970  0.020  1.090
 PEV  C21  C22   single  1.524  0.020  1.524
 PEV  C21  H211  single  0.970  0.020  1.090
 PEV  C21  H212  single  0.970  0.020  1.090
 PEV  C22  C23   single  1.523  0.020  1.523
 PEV  C22  H221  single  0.970  0.020  1.090
 PEV  C22  H222  single  0.970  0.020  1.090
 PEV  C23  C24   single  1.524  0.020  1.524
 PEV  C23  H231  single  0.970  0.020  1.090
 PEV  C23  H232  single  0.970  0.020  1.090
 PEV  C24  C25   single  1.524  0.020  1.524
 PEV  C24  H241  single  0.970  0.020  1.090
 PEV  C24  H242  single  0.970  0.020  1.090
 PEV  C25  C26   single  1.523  0.020  1.523
 PEV  C25  H251  single  0.970  0.020  1.090
 PEV  C25  H252  single  0.970  0.020  1.090
 PEV  C26  H261  single  0.970  0.020  1.090
 PEV  C26  H262  single  0.970  0.020  1.090
 PEV  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
 PEV  H483  C48  H482  107.63  3.000
 PEV  H483  C48  H481  107.60  3.000
 PEV  H482  C48  H481  107.45  3.000
 PEV  H483  C48  C47   111.68  3.000
 PEV  H482  C48  C47   111.12  3.000
 PEV  H481  C48  C47   111.16  3.000
 PEV  H472  C47  H471  105.99  3.000
 PEV  H472  C47  C46   109.19  3.000
 PEV  H471  C47  C46   109.26  3.000
 PEV  H472  C47  C48   109.64  3.000
 PEV  H471  C47  C48   109.64  3.000
 PEV  C46   C47  C48   112.89  3.000
 PEV  H462  C46  H461  105.90  3.000
 PEV  H462  C46  C45   109.46  3.000
 PEV  H461  C46  C45   109.37  3.000
 PEV  H462  C46  C47   109.23  3.000
 PEV  H461  C46  C47   109.30  3.000
 PEV  C45   C46  C47   113.32  3.000
 PEV  H452  C45  H451  105.91  3.000
 PEV  H452  C45  C44   109.19  3.000
 PEV  H451  C45  C44   109.36  3.000
 PEV  H452  C45  C46   109.37  3.000
 PEV  H451  C45  C46   109.35  3.000
 PEV  C44   C45  C46   113.39  3.000
 PEV  H442  C44  H441  105.93  3.000
 PEV  H442  C44  C43   109.49  3.000
 PEV  H441  C44  C43   109.32  3.000
 PEV  H442  C44  C45   109.31  3.000
 PEV  H441  C44  C45   109.34  3.000
 PEV  C43   C44  C45   113.20  3.000
 PEV  H432  C43  H431  105.89  3.000
 PEV  H432  C43  C42   109.13  3.000
 PEV  H431  C43  C42   109.37  3.000
 PEV  H432  C43  C44   109.33  3.000
 PEV  H431  C43  C44   109.36  3.000
 PEV  C42   C43  C44   113.48  3.000
 PEV  H422  C42  H421  105.95  3.000
 PEV  H422  C42  C41   109.55  3.000
 PEV  H421  C42  C41   109.30  3.000
 PEV  H422  C42  C43   109.35  3.000
 PEV  H421  C42  C43   109.34  3.000
 PEV  C41   C42  C43   113.10  3.000
 PEV  H412  C41  H411  105.88  3.000
 PEV  H412  C41  C40   109.07  3.000
 PEV  H411  C41  C40   109.39  3.000
 PEV  H412  C41  C42   109.27  3.000
 PEV  H411  C41  C42   109.37  3.000
 PEV  C40   C41  C42   113.57  3.000
 PEV  H402  C40  H401  105.97  3.000
 PEV  H402  C40  C39   109.62  3.000
 PEV  H401  C40  C39   109.27  3.000
 PEV  H402  C40  C41   109.42  3.000
 PEV  H401  C40  C41   109.32  3.000
 PEV  C39   C40  C41   113.00  3.000
 PEV  H392  C39  H391  105.88  3.000
 PEV  H392  C39  C38   109.03  3.000
 PEV  H391  C39  C38   109.42  3.000
 PEV  H392  C39  C40   109.20  3.000
 PEV  H391  C39  C40   109.38  3.000
 PEV  C38   C39  C40   113.63  3.000
 PEV  H382  C38  H381  105.98  3.000
 PEV  H382  C38  C37   109.64  3.000
 PEV  H381  C38  C37   109.24  3.000
 PEV  H382  C38  C39   109.49  3.000
 PEV  H381  C38  C39   109.30  3.000
 PEV  C37   C38  C39   112.96  3.000
 PEV  H372  C37  H371  105.91  3.000
 PEV  H372  C37  C36   109.04  3.000
 PEV  H371  C37  C36   109.47  3.000
 PEV  H372  C37  C38   109.14  3.000
 PEV  H371  C37  C38   109.40  3.000
 PEV  C36   C37  C38   113.59  3.000
 PEV  H362  C36  H361  105.99  3.000
 PEV  H362  C36  C35   109.59  3.000
 PEV  H361  C36  C35   109.24  3.000
 PEV  H362  C36  C37   109.55  3.000
 PEV  H361  C36  C37   109.26  3.000
 PEV  C35   C36  C37   112.98  3.000
 PEV  H352  C35  H351  106.00  3.000
 PEV  H352  C35  C34   109.08  3.000
 PEV  H351  C35  C34   109.55  3.000
 PEV  H352  C35  C36   109.14  3.000
 PEV  H351  C35  C36   109.44  3.000
 PEV  C34   C35  C36   113.36  3.000
 PEV  H342  C34  H341  106.06  3.000
 PEV  H342  C34  C33   109.53  3.000
 PEV  H341  C34  C33   109.47  3.000
 PEV  H342  C34  C35   109.60  3.000
 PEV  H341  C34  C35   109.21  3.000
 PEV  C33   C34  C35   112.75  3.000
 PEV  H332  C33  H331  106.48  3.000
 PEV  H332  C33  C32   109.44  3.000
 PEV  H331  C33  C32   110.08  3.000
 PEV  H332  C33  C34   109.30  3.000
 PEV  H331  C33  C34   109.48  3.000
 PEV  C32   C33  C34   111.91  3.000
 PEV  H322  C32  H321  105.77  3.000
 PEV  H322  C32  C31   107.05  3.000
 PEV  H321  C32  C31   109.44  3.000
 PEV  H322  C32  C33   110.05  3.000
 PEV  H321  C32  C33   110.72  3.000
 PEV  C31   C32  C33   113.47  3.000
 PEV  O2    C31  O31   123.63  3.000
 PEV  O2    C31  C32   111.51  3.000
 PEV  O31   C31  C32   124.86  3.000
 PEV  C2    O2   C31   119.28  3.000
 PEV  H2    C2   C3    105.82  3.000
 PEV  H2    C2   C1    107.26  3.000
 PEV  C3    C2   C1    115.57  3.000
 PEV  H2    C2   O2    110.33  3.000
 PEV  C3    C2   O2    107.08  3.000
 PEV  C1    C2   O2    110.66  3.000
 PEV  H12   C1   H11   107.06  3.000
 PEV  H12   C1   O3P   111.93  3.000
 PEV  H11   C1   O3P   111.35  3.000
 PEV  H12   C1   C2    107.82  3.000
 PEV  H11   C1   C2    108.77  3.000
 PEV  O3P   C1   C2    109.78  3.000
 PEV  P     O3P  C1    117.58  3.000
 PEV  O4P   P    O2P   110.92  3.000
 PEV  O4P   P    O1P   109.93  3.000
 PEV  O2P   P    O1P   119.37  3.000
 PEV  O4P   P    O3P    93.57  3.000
 PEV  O2P   P    O3P   110.18  3.000
 PEV  O1P   P    O3P   109.84  3.000
 PEV  C4    O4P  P     117.96  3.000
 PEV  H42   C4   H41   107.73  3.000
 PEV  H42   C4   C5    109.12  3.000
 PEV  H41   C4   C5    109.56  3.000
 PEV  H42   C4   O4P   110.87  3.000
 PEV  H41   C4   O4P   110.82  3.000
 PEV  C5    C4   O4P   108.71  3.000
 PEV  H52   C5   H51   106.55  3.000
 PEV  H52   C5   N6    113.96  3.000
 PEV  H51   C5   N6    108.71  3.000
 PEV  H52   C5   C4    108.72  3.000
 PEV  H51   C5   C4    107.45  3.000
 PEV  N6    C5   C4    111.16  3.000
 PEV  HN62  N6   HN61  105.86  3.000
 PEV  HN62  N6   C5    109.54  3.000
 PEV  HN61  N6   C5    109.77  3.000
 PEV  H32   C3   H31   107.83  3.000
 PEV  H32   C3   O3    106.14  3.000
 PEV  H31   C3   O3    111.65  3.000
 PEV  H32   C3   C2    109.27  3.000
 PEV  H31   C3   C2    108.88  3.000
 PEV  O3    C3   C2    112.90  3.000
 PEV  C11   O3   C3    119.61  3.000
 PEV  C12   C11  O11   125.45  3.000
 PEV  C12   C11  O3    110.62  3.000
 PEV  O11   C11  O3    123.91  3.000
 PEV  H122  C12  H121  105.79  3.000
 PEV  H122  C12  C13   110.30  3.000
 PEV  H121  C12  C13   110.58  3.000
 PEV  H122  C12  C11   107.47  3.000
 PEV  H121  C12  C11   108.25  3.000
 PEV  C13   C12  C11   114.07  3.000
 PEV  H132  C13  H131  106.78  3.000
 PEV  H132  C13  C14   109.23  3.000
 PEV  H131  C13  C14   109.63  3.000
 PEV  H132  C13  C12   110.10  3.000
 PEV  H131  C13  C12   109.35  3.000
 PEV  C14   C13  C12   111.63  3.000
 PEV  H142  C14  H141  105.97  3.000
 PEV  H142  C14  C15   109.34  3.000
 PEV  H141  C14  C15   109.12  3.000
 PEV  H142  C14  C13   109.50  3.000
 PEV  H141  C14  C13   109.38  3.000
 PEV  C15   C14  C13   113.27  3.000
 PEV  H152  C15  H151  106.12  3.000
 PEV  H152  C15  C16   109.37  3.000
 PEV  H151  C15  C16   109.48  3.000
 PEV  H152  C15  C14   109.30  3.000
 PEV  H151  C15  C14   109.55  3.000
 PEV  C16   C15  C14   112.80  3.000
 PEV  H162  C16  H161  106.00  3.000
 PEV  H162  C16  C17   109.65  3.000
 PEV  H161  C16  C17   108.93  3.000
 PEV  H162  C16  C15   109.29  3.000
 PEV  H161  C16  C15   109.17  3.000
 PEV  C17   C16  C15   113.53  3.000
 PEV  H172  C17  H171  106.04  3.000
 PEV  H172  C17  C18   109.23  3.000
 PEV  H171  C17  C18   109.46  3.000
 PEV  H172  C17  C16   109.09  3.000
 PEV  H171  C17  C16   109.68  3.000
 PEV  C18   C17  C16   113.10  3.000
 PEV  H182  C18  H181  105.99  3.000
 PEV  H182  C18  C19   109.58  3.000
 PEV  H181  C18  C19   109.05  3.000
 PEV  H182  C18  C17   109.37  3.000
 PEV  H181  C18  C17   109.20  3.000
 PEV  C19   C18  C17   113.39  3.000
 PEV  H192  C19  H191  106.01  3.000
 PEV  H192  C19  C20   109.26  3.000
 PEV  H191  C19  C20   109.39  3.000
 PEV  H192  C19  C18   109.10  3.000
 PEV  H191  C19  C18   109.61  3.000
 PEV  C20   C19  C18   113.23  3.000
 PEV  H202  C20  H201  105.98  3.000
 PEV  H202  C20  C21   109.46  3.000
 PEV  H201  C20  C21   109.21  3.000
 PEV  H202  C20  C19   109.33  3.000
 PEV  H201  C20  C19   109.27  3.000
 PEV  C21   C20  C19   113.32  3.000
 PEV  H212  C21  H211  105.98  3.000
 PEV  H212  C21  C22   109.28  3.000
 PEV  H211  C21  C22   109.36  3.000
 PEV  H212  C21  C20   109.19  3.000
 PEV  H211  C21  C20   109.48  3.000
 PEV  C22   C21  C20   113.29  3.000
 PEV  H222  C22  H221  105.97  3.000
 PEV  H222  C22  C23   109.39  3.000
 PEV  H221  C22  C23   109.29  3.000
 PEV  H222  C22  C21   109.32  3.000
 PEV  H221  C22  C21   109.31  3.000
 PEV  C23   C22  C21   113.30  3.000
 PEV  H232  C23  H231  105.97  3.000
 PEV  H232  C23  C24   109.29  3.000
 PEV  H231  C23  C24   109.37  3.000
 PEV  H232  C23  C22   109.26  3.000
 PEV  H231  C23  C22   109.40  3.000
 PEV  C24   C23  C22   113.29  3.000
 PEV  H242  C24  H241  105.94  3.000
 PEV  H242  C24  C25   109.29  3.000
 PEV  H241  C24  C25   109.26  3.000
 PEV  H242  C24  C23   109.37  3.000
 PEV  H241  C24  C23   109.35  3.000
 PEV  C25   C24  C23   113.37  3.000
 PEV  H252  C25  H251  106.01  3.000
 PEV  H252  C25  C26   109.57  3.000
 PEV  H251  C25  C26   109.62  3.000
 PEV  H252  C25  C24   109.27  3.000
 PEV  H251  C25  C24   109.29  3.000
 PEV  C26   C25  C24   112.85  3.000
 PEV  H263  C26  H262  107.57  3.000
 PEV  H263  C26  H261  107.62  3.000
 PEV  H262  C26  H261  107.50  3.000
 PEV  H263  C26  C25   111.67  3.000
 PEV  H262  C26  C25   111.17  3.000
 PEV  H261  C26  C25   111.12  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
 PEV  Var_01  C45   C46  C47  C48  -179.96  30.0  3
 PEV  Var_02  C44   C45  C46  C47   179.60  30.0  3
 PEV  Var_03  C43   C44  C45  C46  -179.62  30.0  3
 PEV  Var_04  C42   C43  C44  C45   179.44  30.0  3
 PEV  Var_05  C41   C42  C43  C44  -179.20  30.0  3
 PEV  Var_06  C40   C41  C42  C43   179.14  30.0  3
 PEV  Var_07  C39   C40  C41  C42  -178.74  30.0  3
 PEV  Var_08  C38   C39  C40  C41   178.69  30.0  3
 PEV  Var_09  C37   C38  C39  C40  -178.38  30.0  3
 PEV  Var_10  C36   C37  C38  C39   178.15  30.0  3
 PEV  Var_11  C35   C36  C37  C38  -178.44  30.0  3
 PEV  Var_12  C34   C35  C36  C37   177.48  30.0  3
 PEV  Var_13  C33   C34  C35  C36  -179.18  30.0  3
 PEV  Var_14  C32   C33  C34  C35   176.78  30.0  3
 PEV  Var_15  C31   C32  C33  C34  -179.63  30.0  3
 PEV  Var_16  O31   C31  C32  C33   -24.32  30.0  3
 PEV  Var_17  O1P   P    O3P  C1    -85.21  30.0  3
 PEV  Var_18  C5    C4   O4P  P    -176.80  30.0  3
 PEV  Var_19  N6    C5   C4   O4P    64.08  30.0  3
 PEV  Var_20  O11   C11  O3   C3      5.41  30.0  3
 PEV  Var_21  C13   C12  C11  O3   -173.44  30.0  3
 PEV  Var_22  C14   C13  C12  C11   175.70  30.0  3
 PEV  Var_23  C15   C14  C13  C12  -179.29  30.0  3
 PEV  Var_24  C16   C15  C14  C13  -179.32  30.0  3
 PEV  Var_25  C17   C16  C15  C14  -175.67  30.0  3
 PEV  Var_26  C18   C17  C16  C15   179.89  30.0  3
 PEV  Var_27  C19   C18  C17  C16  -175.23  30.0  3
 PEV  Var_28  C20   C19  C18  C17  -179.58  30.0  3
 PEV  Var_29  C21   C20  C19  C18  -177.07  30.0  3
 PEV  Var_30  C22   C21  C20  C19  -179.58  30.0  3
 PEV  Var_31  C23   C22  C21  C20  -178.61  30.0  3
 PEV  Var_32  C24   C23  C22  C21  -179.82  30.0  3
 PEV  Var_33  C25   C24  C23  C22  -179.19  30.0  3
 PEV  Var_34  C26   C25  C24  C23  -179.85  30.0  3
 PEV  Var_35  H481  C48  C47  C46   -60.57  30.0  3
 PEV  Var_36  H11   C1   O3P  P      51.91  30.0  1
 PEV  Var_37  HN61  N6   C5   C4    179.92  30.0  3
 PEV  Var_38  H31   C3   O3   C11   -23.71  30.0  1
 PEV  Var_39  H261  C26  C25  C24   -58.49  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
 PEV  chir_01  C2  O2  C1  C3  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
 PEV  plan-1  C32  0.020
 PEV  plan-1  C31  0.020
 PEV  plan-1  O31  0.020
 PEV  plan-1  O2   0.020
 PEV  plan-2  O3   0.020
 PEV  plan-2  C11  0.020
 PEV  plan-2  O11  0.020
 PEV  plan-2  C12  0.020

