# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  6 09:14:52 2021
#   Inital geometry file: a 294 line input string
#   Ligand name: (1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCCN)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC
#
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
 PEK  PEK  '(1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate'  ligand  131  53  .  2021-08-19  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PEK
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
 PEK  P     P  P     0   1.489  83.0154  312.7870  213.2767
 PEK  N     N  NH2   0  -0.781  84.8169  311.1966  216.5571
 PEK  C01   C  CH2   0  -0.249  85.8086  310.1342  213.0683
 PEK  C02   C  CH1   0  -0.016  86.4840  311.4874  212.9108
 PEK  C03   C  CH2   0  -0.221  85.6625  312.6687  213.3761
 PEK  C04   C  CH2   0  -0.170  82.5754  311.4685  215.6004
 PEK  C05   C  CH2   0  -0.313  83.4967  310.6057  216.4326
 PEK  O01   O  O2    0  -0.464  86.8650  311.7271  211.5555
 PEK  O02   O  O     0  -0.452  88.7071  310.4835  211.7896
 PEK  O04   O  O     0  -0.452  85.8110  309.1038  210.5468
 PEK  O11   O  O2    0  -0.570  84.4602  312.8152  212.6187
 PEK  O12   O  O2    0  -0.585  83.0912  311.5506  214.2702
 PEK  O13   O  OH1   0  -0.751  83.0124  314.0901  214.2114
 PEK  O14   O  O     0  -0.689  81.9413  312.7362  212.2665
 PEK  C1    C  C     0   0.623  87.9727  311.1423  211.0972
 PEK  C2    C  CH2   0  -0.585  88.1821  311.4171  209.6354
 PEK  C3    C  CH2   0  -0.429  89.5140  310.9003  209.1160
 PEK  C4    C  CH2   0  -0.499  89.6997  311.1747  207.6231
 PEK  C5    C  C1    0  -0.205  88.7167  310.4312  206.7755
 PEK  C6    C  C1    0  -0.200  87.8578  310.9413  205.8965
 PEK  C7    C  CH2   0  -0.594  87.6872  312.3881  205.5265
 PEK  C8    C  C1    0  -0.207  88.4278  312.6894  204.2521
 PEK  C9    C  C1    0  -0.189  87.9244  312.7633  203.0214
 PEK  C10   C  CH2   0  -0.584  86.4890  312.5753  202.6311
 PEK  C11   C  C1    0  -0.192  85.8962  313.8012  202.0010
 PEK  C12   C  C1    0  -0.201  85.2149  313.8726  200.8590
 PEK  C13   C  CH2   0  -0.577  84.8877  312.7518  199.9154
 PEK  C14   C  C1    0  -0.207  85.4806  313.0054  198.5594
 PEK  C15   C  C1    0  -0.207  84.8257  313.2876  197.4342
 PEK  C16   C  CH2   0  -0.499  83.3474  313.4236  197.2479
 PEK  C17   C  CH2   0  -0.421  82.9405  314.8744  196.9695
 PEK  C18   C  CH2   0  -0.417  81.4392  315.0675  196.7773
 PEK  C19   C  CH2   0  -0.425  80.8688  314.3910  195.5354
 PEK  C20   C  CH3   0  -0.659  79.3825  314.6659  195.3503
 PEK  C21   C  C     0   0.612  84.7780  309.5185  211.0111
 PEK  C22   C  CH2   0  -0.584  83.4525  309.4975  210.2969
 PEK  C23   C  CH2   0  -0.446  83.5823  309.7161  208.7938
 PEK  C24   C  CH2   0  -0.442  84.0391  311.1149  208.3873
 PEK  C25   C  CH2   0  -0.450  83.0725  312.2227  208.7897
 PEK  C26   C  CH2   0  -0.422  83.5192  313.6178  208.3547
 PEK  C27   C  CH2   0  -0.449  83.6320  313.8272  206.8471
 PEK  C28   C  CH2   0  -0.433  82.2994  313.7691  206.1014
 PEK  C29   C  CH2   0  -0.432  82.4468  313.8533  204.5741
 PEK  C30   C  CH2   0  -0.416  82.3775  312.5138  203.8415
 PEK  C31   C  CH2   0  -0.434  83.3385  311.4559  204.3701
 PEK  C32   C  CH2   0  -0.420  83.5261  310.2758  203.4231
 PEK  C33   C  CH2   0  -0.441  84.5284  309.2439  203.9347
 PEK  C34   C  CH2   0  -0.431  83.9987  308.3929  205.0865
 PEK  C35   C  CH2   0  -0.436  85.0461  307.5928  205.8571
 PEK  C36   C  CH2   0  -0.418  85.8524  306.5872  205.0272
 PEK  C37   C  CH2   0  -0.434  87.1691  307.1329  204.4838
 PEK  C38   C  CH3   0  -0.660  87.9429  306.1070  203.6689
 PEK  HN1   H  HNH2  0   0.355  85.4496  310.5294  216.9776
 PEK  HN2   H  HNH2  0   0.345  84.7826  311.9869  217.1890
 PEK  H011  H  HCH2  0   0.261  86.5185  309.3277  212.8843
 PEK  H012  H  HCH2  0   0.276  85.4596  310.0505  214.0970
 PEK  H02   H  HCH1  0   0.268  87.3669  311.4725  213.5591
 PEK  H031  H  HCH2  0   0.260  85.4672  312.5281  214.4426
 PEK  H032  H  HCH2  0   0.260  86.2441  313.5847  213.2556
 PEK  H041  H  HCH2  0   0.239  81.5797  311.0221  215.5660
 PEK  H042  H  HCH2  0   0.229  82.4815  312.4621  216.0448
 PEK  H051  H  HCH2  0   0.234  83.5947  309.6268  215.9576
 PEK  H052  H  HCH2  0   0.217  82.9872  310.4343  217.3909
 PEK  H13   H  HOH1  0   0.498  82.1604  314.5414  214.2655
 PEK  H21   H  HCH2  0   0.287  87.3502  310.9585  209.0912
 PEK  H22   H  HCH2  0   0.264  88.0893  312.4935  209.4612
 PEK  H31   H  HCH2  0   0.238  90.3335  311.3678  209.6657
 PEK  H32   H  HCH2  0   0.229  89.5937  309.8252  209.2962
 PEK  H41   H  HCH2  0   0.232  89.6530  312.2498  207.4346
 PEK  H42   H  HCH2  0   0.250  90.7101  310.8613  207.3428
 PEK  H5    H  H     0   0.233  88.7190  309.3513  206.9061
 PEK  H6    H  H     0   0.235  87.2280  310.2487  205.3457
 PEK  H71   H  HCH2  0   0.243  86.6216  312.6081  205.4261
 PEK  H72   H  HCH2  0   0.256  88.0615  313.0388  206.3199
 PEK  H8    H  H     0   0.239  89.4999  312.8167  204.3693
 PEK  H9    H  H     0   0.241  88.6085  312.9692  202.2031
 PEK  H101  H  HCH2  0   0.251  86.4113  311.7164  201.9602
 PEK  H102  H  HCH2  0   0.246  85.8980  312.3173  203.5108
 PEK  H11   H  H     0   0.235  86.0329  314.7194  202.5654
 PEK  H12   H  H     0   0.237  84.8452  314.8468  200.5509
 PEK  H131  H  HCH2  0   0.248  85.2591  311.7991  200.2997
 PEK  H132  H  HCH2  0   0.252  83.8015  312.6525  199.8495
 PEK  H14   H  H     0   0.236  86.5659  312.9737  198.5214
 PEK  H15   H  H     0   0.232  85.4208  313.4674  196.5423
 PEK  H161  H  HCH2  0   0.235  83.0396  312.7922  196.4090
 PEK  H162  H  HCH2  0   0.229  82.8005  313.0618  198.1220
 PEK  H171  H  HCH2  0   0.224  83.2774  315.4948  197.8050
 PEK  H172  H  HCH2  0   0.213  83.4742  315.2388  196.0852
 PEK  H181  H  HCH2  0   0.208  80.9107  314.7015  197.6651
 PEK  H182  H  HCH2  0   0.218  81.2277  316.1401  196.7217
 PEK  H191  H  HCH2  0   0.210  81.4176  314.7367  194.6534
 PEK  H192  H  HCH2  0   0.217  81.0304  313.3110  195.5887
 PEK  H201  H  HCH3  0   0.226  78.9902  314.1650  194.4645
 PEK  H202  H  HCH3  0   0.215  78.8066  314.3159  196.2093
 PEK  H203  H  HCH3  0   0.215  79.1890  315.7344  195.2392
 PEK  H221  H  HCH2  0   0.285  83.0158  308.5100  210.4830
 PEK  H222  H  HCH2  0   0.263  82.7737  310.2184  210.7547
 PEK  H231  H  HCH2  0   0.242  84.2714  308.9760  208.3817
 PEK  H232  H  HCH2  0   0.227  82.6094  309.5113  208.3379
 PEK  H241  H  HCH2  0   0.223  85.0290  311.3264  208.8058
 PEK  H242  H  HCH2  0   0.224  84.1744  311.1191  207.3023
 PEK  H251  H  HCH2  0   0.202  82.0793  311.9999  208.3849
 PEK  H252  H  HCH2  0   0.250  82.9543  312.2347  209.8748
 PEK  H261  H  HCH2  0   0.212  82.8228  314.3562  208.7657
 PEK  H262  H  HCH2  0   0.213  84.4883  313.8320  208.8171
 PEK  H271  H  HCH2  0   0.220  84.0835  314.8063  206.6581
 PEK  H272  H  HCH2  0   0.219  84.3346  313.1026  206.4261
 PEK  H281  H  HCH2  0   0.217  81.7544  312.8584  206.3669
 PEK  H282  H  HCH2  0   0.220  81.6781  314.5950  206.4603
 PEK  H291  H  HCH2  0   0.223  81.6741  314.5069  204.1617
 PEK  H292  H  HCH2  0   0.211  83.4011  314.3323  204.3284
 PEK  H301  H  HCH2  0   0.210  81.3553  312.1231  203.8834
 PEK  H302  H  HCH2  0   0.213  82.5943  312.6928  202.7829
 PEK  H311  H  HCH2  0   0.199  84.3169  311.9147  204.5492
 PEK  H312  H  HCH2  0   0.223  82.9999  311.1046  205.3496
 PEK  H321  H  HCH2  0   0.213  82.5608  309.7946  203.2292
 PEK  H322  H  HCH2  0   0.219  83.8721  310.6593  202.4571
 PEK  H331  H  HCH2  0   0.225  84.8311  308.5935  203.1090
 PEK  H332  H  HCH2  0   0.207  85.4392  309.7672  204.2465
 PEK  H341  H  HCH2  0   0.223  83.4718  309.0303  205.8030
 PEK  H342  H  HCH2  0   0.212  83.2424  307.7067  204.6904
 PEK  H351  H  HCH2  0   0.210  85.7353  308.2843  206.3576
 PEK  H352  H  HCH2  0   0.224  84.5291  307.0628  206.6615
 PEK  H361  H  HCH2  0   0.218  86.0806  305.7110  205.6418
 PEK  H362  H  HCH2  0   0.210  85.2384  306.2128  204.1999
 PEK  H371  H  HCH2  0   0.218  86.9878  308.0195  203.8723
 PEK  H372  H  HCH2  0   0.214  87.7817  307.4718  205.3262
 PEK  H381  H  HCH3  0   0.226  88.8998  306.5046  203.3289
 PEK  H382  H  HCH3  0   0.215  88.1469  305.2081  204.2543
 PEK  H383  H  HCH3  0   0.216  87.3805  305.8005  202.7848
 PEK  O03   O  O2    0  -0.447  84.6574  310.0049  212.2420

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
 PEK  P    O11   single  1.588  0.020  1.588
 PEK  P    O12   single  1.588  0.020  1.588
 PEK  P    O13   single  1.604  0.020  1.604
 PEK  P    O14   double  1.475  0.020  1.475
 PEK  N    C05   single  1.452  0.020  1.452
 PEK  N    HN1   single  0.890  0.020  1.040
 PEK  N    HN2   single  0.890  0.020  1.040
 PEK  C01  C02   single  1.521  0.020  1.521
 PEK  C01  O03   single  1.423  0.020  1.423
 PEK  C01  H011  single  0.970  0.020  1.090
 PEK  C01  H012  single  0.970  0.020  1.090
 PEK  C02  C03   single  1.512  0.020  1.512
 PEK  C02  O01   single  1.428  0.020  1.428
 PEK  C02  H02   single  0.970  0.020  1.090
 PEK  C03  O11   single  1.429  0.020  1.429
 PEK  C03  H031  single  0.970  0.020  1.090
 PEK  C03  H032  single  0.970  0.020  1.090
 PEK  C04  C05   single  1.512  0.020  1.512
 PEK  C04  O12   single  1.429  0.020  1.429
 PEK  C04  H041  single  0.970  0.020  1.090
 PEK  C04  H042  single  0.970  0.020  1.090
 PEK  C05  H051  single  0.970  0.020  1.090
 PEK  C05  H052  single  0.970  0.020  1.090
 PEK  O01  C1    single  1.334  0.020  1.334
 PEK  O02  C1    double  1.205  0.020  1.205
 PEK  O03  C21   single  1.329  0.020  1.329
 PEK  O04  C21   double  1.206  0.020  1.206
 PEK  O13  H13   single  0.850  0.020  0.980
 PEK  C1   C2    single  1.502  0.020  1.502
 PEK  C2   C3    single  1.520  0.020  1.520
 PEK  C2   H21   single  0.970  0.020  1.090
 PEK  C2   H22   single  0.970  0.020  1.090
 PEK  C3   C4    single  1.529  0.020  1.529
 PEK  C3   H31   single  0.970  0.020  1.090
 PEK  C3   H32   single  0.970  0.020  1.090
 PEK  C4   C5    single  1.496  0.020  1.496
 PEK  C4   H41   single  0.970  0.020  1.090
 PEK  C4   H42   single  0.970  0.020  1.090
 PEK  C5   C6    double  1.331  0.020  1.331
 PEK  C5   H5    single  0.930  0.020  1.080
 PEK  C6   C7    single  1.503  0.020  1.503
 PEK  C6   H6    single  0.930  0.020  1.080
 PEK  C7   C8    single  1.504  0.020  1.504
 PEK  C7   H71   single  0.970  0.020  1.090
 PEK  C7   H72   single  0.970  0.020  1.090
 PEK  C8   C9    double  1.332  0.020  1.332
 PEK  C8   H8    single  0.930  0.020  1.080
 PEK  C9   C10   single  1.499  0.020  1.499
 PEK  C9   H9    single  0.930  0.020  1.080
 PEK  C10  C11   single  1.500  0.020  1.500
 PEK  C10  H101  single  0.970  0.020  1.090
 PEK  C10  H102  single  0.970  0.020  1.090
 PEK  C11  C12   double  1.332  0.020  1.332
 PEK  C11  H11   single  0.930  0.020  1.080
 PEK  C12  C13   single  1.501  0.020  1.501
 PEK  C12  H12   single  0.930  0.020  1.080
 PEK  C13  C14   single  1.502  0.020  1.502
 PEK  C13  H131  single  0.970  0.020  1.090
 PEK  C13  H132  single  0.970  0.020  1.090
 PEK  C14  C15   double  1.332  0.020  1.332
 PEK  C14  H14   single  0.930  0.020  1.080
 PEK  C15  C16   single  1.496  0.020  1.496
 PEK  C15  H15   single  0.930  0.020  1.080
 PEK  C16  C17   single  1.532  0.020  1.532
 PEK  C16  H161  single  0.970  0.020  1.090
 PEK  C16  H162  single  0.970  0.020  1.090
 PEK  C17  C18   single  1.526  0.020  1.526
 PEK  C17  H171  single  0.970  0.020  1.090
 PEK  C17  H172  single  0.970  0.020  1.090
 PEK  C18  C19   single  1.525  0.020  1.525
 PEK  C18  H181  single  0.970  0.020  1.090
 PEK  C18  H182  single  0.970  0.020  1.090
 PEK  C19  C20   single  1.523  0.020  1.523
 PEK  C19  H191  single  0.970  0.020  1.090
 PEK  C19  H192  single  0.970  0.020  1.090
 PEK  C20  H201  single  0.970  0.020  1.090
 PEK  C20  H202  single  0.970  0.020  1.090
 PEK  C20  H203  single  0.970  0.020  1.090
 PEK  C21  C22   single  1.506  0.020  1.506
 PEK  C22  C23   single  1.524  0.020  1.524
 PEK  C22  H221  single  0.970  0.020  1.090
 PEK  C22  H222  single  0.970  0.020  1.090
 PEK  C23  C24   single  1.527  0.020  1.527
 PEK  C23  H231  single  0.970  0.020  1.090
 PEK  C23  H232  single  0.970  0.020  1.090
 PEK  C24  C25   single  1.524  0.020  1.524
 PEK  C24  H241  single  0.970  0.020  1.090
 PEK  C24  H242  single  0.970  0.020  1.090
 PEK  C25  C26   single  1.528  0.020  1.528
 PEK  C25  H251  single  0.970  0.020  1.090
 PEK  C25  H252  single  0.970  0.020  1.090
 PEK  C26  C27   single  1.526  0.020  1.526
 PEK  C26  H261  single  0.970  0.020  1.090
 PEK  C26  H262  single  0.970  0.020  1.090
 PEK  C27  C28   single  1.528  0.020  1.528
 PEK  C27  H271  single  0.970  0.020  1.090
 PEK  C27  H272  single  0.970  0.020  1.090
 PEK  C28  C29   single  1.537  0.020  1.537
 PEK  C28  H281  single  0.970  0.020  1.090
 PEK  C28  H282  single  0.970  0.020  1.090
 PEK  C29  C30   single  1.528  0.020  1.528
 PEK  C29  H291  single  0.970  0.020  1.090
 PEK  C29  H292  single  0.970  0.020  1.090
 PEK  C30  C31   single  1.524  0.020  1.524
 PEK  C30  H301  single  0.970  0.020  1.090
 PEK  C30  H302  single  0.970  0.020  1.090
 PEK  C31  C32   single  1.525  0.020  1.525
 PEK  C31  H311  single  0.970  0.020  1.090
 PEK  C31  H312  single  0.970  0.020  1.090
 PEK  C32  C33   single  1.527  0.020  1.527
 PEK  C32  H321  single  0.970  0.020  1.090
 PEK  C32  H322  single  0.970  0.020  1.090
 PEK  C33  C34   single  1.527  0.020  1.527
 PEK  C33  H331  single  0.970  0.020  1.090
 PEK  C33  H332  single  0.970  0.020  1.090
 PEK  C34  C35   single  1.527  0.020  1.527
 PEK  C34  H341  single  0.970  0.020  1.090
 PEK  C34  H342  single  0.970  0.020  1.090
 PEK  C35  C36   single  1.533  0.020  1.533
 PEK  C35  H351  single  0.970  0.020  1.090
 PEK  C35  H352  single  0.970  0.020  1.090
 PEK  C36  C37   single  1.525  0.020  1.525
 PEK  C36  H361  single  0.970  0.020  1.090
 PEK  C36  H362  single  0.970  0.020  1.090
 PEK  C37  C38   single  1.522  0.020  1.522
 PEK  C37  H371  single  0.970  0.020  1.090
 PEK  C37  H372  single  0.970  0.020  1.090
 PEK  C38  H381  single  0.970  0.020  1.090
 PEK  C38  H382  single  0.970  0.020  1.090
 PEK  C38  H383  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
 PEK  O14   P    O13   115.20  3.000
 PEK  O14   P    O12   115.87  3.000
 PEK  O13   P    O12   105.55  3.000
 PEK  O14   P    O11   112.29  3.000
 PEK  O13   P    O11   103.23  3.000
 PEK  O12   P    O11   103.28  3.000
 PEK  HN2   N    HN1   106.06  3.000
 PEK  HN2   N    C05   109.90  3.000
 PEK  HN1   N    C05   109.64  3.000
 PEK  H012  C01  H011  108.13  3.000
 PEK  H012  C01  O03   106.39  3.000
 PEK  H011  C01  O03   111.20  3.000
 PEK  H012  C01  C02   107.97  3.000
 PEK  H011  C01  C02   110.59  3.000
 PEK  O03   C01  C02   112.34  3.000
 PEK  H02   C02  O01   110.42  3.000
 PEK  H02   C02  C03   105.45  3.000
 PEK  O01   C02  C03   107.81  3.000
 PEK  H02   C02  C01   106.53  3.000
 PEK  O01   C02  C01   111.48  3.000
 PEK  C03   C02  C01   114.96  3.000
 PEK  H032  C03  H031  108.11  3.000
 PEK  H032  C03  O11   107.68  3.000
 PEK  H031  C03  O11   112.33  3.000
 PEK  H032  C03  C02   109.40  3.000
 PEK  H031  C03  C02   107.27  3.000
 PEK  O11   C03  C02   111.97  3.000
 PEK  H042  C04  H041  107.83  3.000
 PEK  H042  C04  O12   110.94  3.000
 PEK  H041  C04  O12   108.87  3.000
 PEK  H042  C04  C05   110.34  3.000
 PEK  H041  C04  C05   109.86  3.000
 PEK  O12   C04  C05   108.98  3.000
 PEK  H052  C05  H051  106.32  3.000
 PEK  H052  C05  C04   106.65  3.000
 PEK  H051  C05  C04   109.07  3.000
 PEK  H052  C05  N     114.22  3.000
 PEK  H051  C05  N     108.69  3.000
 PEK  C04   C05  N     111.66  3.000
 PEK  C1    O01  C02   118.30  3.000
 PEK  C03   O11  P     122.98  3.000
 PEK  C04   O12  P     127.58  3.000
 PEK  H13   O13  P     114.46  3.000
 PEK  C2    C1   O02   125.04  3.000
 PEK  C2    C1   O01   111.71  3.000
 PEK  O02   C1   O01   123.25  3.000
 PEK  H22   C2   H21   105.57  3.000
 PEK  H22   C2   C3    110.75  3.000
 PEK  H21   C2   C3    110.70  3.000
 PEK  H22   C2   C1    108.85  3.000
 PEK  H21   C2   C1    107.53  3.000
 PEK  C3    C2   C1    113.11  3.000
 PEK  H32   C3   H31   106.46  3.000
 PEK  H32   C3   C4    109.18  3.000
 PEK  H31   C3   C4    108.87  3.000
 PEK  H32   C3   C2    110.00  3.000
 PEK  H31   C3   C2    109.87  3.000
 PEK  C4    C3   C2    112.27  3.000
 PEK  H42   C4   H41   106.08  3.000
 PEK  H42   C4   C5    108.62  3.000
 PEK  H41   C4   C5    111.31  3.000
 PEK  H42   C4   C3    108.11  3.000
 PEK  H41   C4   C3    109.87  3.000
 PEK  C5    C4   C3    112.59  3.000
 PEK  H5    C5   C6    117.47  3.000
 PEK  H5    C5   C4    115.09  3.000
 PEK  C6    C5   C4    127.44  3.000
 PEK  H6    C6   C7    115.04  3.000
 PEK  H6    C6   C5    117.70  3.000
 PEK  C7    C6   C5    127.22  3.000
 PEK  H72   C7   H71   106.32  3.000
 PEK  H72   C7   C8    109.11  3.000
 PEK  H71   C7   C8    111.21  3.000
 PEK  H72   C7   C6    110.84  3.000
 PEK  H71   C7   C6    109.09  3.000
 PEK  C8    C7   C6    110.21  3.000
 PEK  H8    C8   C9    117.80  3.000
 PEK  H8    C8   C7    114.70  3.000
 PEK  C9    C8   C7    127.44  3.000
 PEK  H9    C9   C10   115.51  3.000
 PEK  H9    C9   C8    117.94  3.000
 PEK  C10   C9   C8    126.55  3.000
 PEK  H102  C10  H101  105.71  3.000
 PEK  H102  C10  C11   108.53  3.000
 PEK  H101  C10  C11   110.88  3.000
 PEK  H102  C10  C9    109.78  3.000
 PEK  H101  C10  C9    109.05  3.000
 PEK  C11   C10  C9    112.65  3.000
 PEK  H11   C11  C12   117.68  3.000
 PEK  H11   C11  C10   115.01  3.000
 PEK  C12   C11  C10   127.30  3.000
 PEK  H12   C12  C13   114.64  3.000
 PEK  H12   C12  C11   117.73  3.000
 PEK  C13   C12  C11   127.62  3.000
 PEK  H132  C13  H131  106.26  3.000
 PEK  H132  C13  C14   110.70  3.000
 PEK  H131  C13  C14   109.31  3.000
 PEK  H132  C13  C12   108.81  3.000
 PEK  H131  C13  C12   110.85  3.000
 PEK  C14   C13  C12   110.82  3.000
 PEK  H14   C14  C15   117.89  3.000
 PEK  H14   C14  C13   114.91  3.000
 PEK  C15   C14  C13   127.19  3.000
 PEK  H15   C15  C16   115.07  3.000
 PEK  H15   C15  C14   117.31  3.000
 PEK  C16   C15  C14   127.60  3.000
 PEK  H162  C16  H161  106.35  3.000
 PEK  H162  C16  C17   109.02  3.000
 PEK  H161  C16  C17   109.41  3.000
 PEK  H162  C16  C15   111.39  3.000
 PEK  H161  C16  C15   108.72  3.000
 PEK  C17   C16  C15   111.78  3.000
 PEK  H172  C17  H171  106.14  3.000
 PEK  H172  C17  C18   109.61  3.000
 PEK  H171  C17  C18   109.12  3.000
 PEK  H172  C17  C16   109.41  3.000
 PEK  H171  C17  C16   108.45  3.000
 PEK  C18   C17  C16   113.83  3.000
 PEK  H182  C18  H181  105.97  3.000
 PEK  H182  C18  C19   108.73  3.000
 PEK  H181  C18  C19   109.34  3.000
 PEK  H182  C18  C17   108.69  3.000
 PEK  H181  C18  C17   109.28  3.000
 PEK  C19   C18  C17   114.49  3.000
 PEK  H192  C19  H191  106.09  3.000
 PEK  H192  C19  C20   109.18  3.000
 PEK  H191  C19  C20   109.53  3.000
 PEK  H192  C19  C18   110.07  3.000
 PEK  H191  C19  C18   109.18  3.000
 PEK  C20   C19  C18   112.58  3.000
 PEK  H203  C20  H202  107.48  3.000
 PEK  H203  C20  H201  107.64  3.000
 PEK  H202  C20  H201  107.58  3.000
 PEK  H203  C20  C19   111.23  3.000
 PEK  H202  C20  C19   111.18  3.000
 PEK  H201  C20  C19   111.53  3.000
 PEK  C22   C21  O04   124.51  3.000
 PEK  C22   C21  O03   111.37  3.000
 PEK  O04   C21  O03   124.07  3.000
 PEK  H222  C22  H221  106.04  3.000
 PEK  H222  C22  C23   111.84  3.000
 PEK  H221  C22  C23   109.31  3.000
 PEK  H222  C22  C21   109.85  3.000
 PEK  H221  C22  C21   106.43  3.000
 PEK  C23   C22  C21   112.99  3.000
 PEK  H232  C23  H231  106.09  3.000
 PEK  H232  C23  C24   109.07  3.000
 PEK  H231  C23  C24   109.37  3.000
 PEK  H232  C23  C22   107.96  3.000
 PEK  H231  C23  C22   109.19  3.000
 PEK  C24   C23  C22   114.80  3.000
 PEK  H242  C24  H241  105.46  3.000
 PEK  H242  C24  C25   109.73  3.000
 PEK  H241  C24  C25   109.38  3.000
 PEK  H242  C24  C23   107.75  3.000
 PEK  H241  C24  C23   110.22  3.000
 PEK  C25   C24  C23   113.95  3.000
 PEK  H252  C25  H251  105.74  3.000
 PEK  H252  C25  C26   107.73  3.000
 PEK  H251  C25  C26   110.21  3.000
 PEK  H252  C25  C24   109.82  3.000
 PEK  H251  C25  C24   109.24  3.000
 PEK  C26   C25  C24   113.77  3.000
 PEK  H262  C26  H261  105.81  3.000
 PEK  H262  C26  C27   108.96  3.000
 PEK  H261  C26  C27   108.98  3.000
 PEK  H262  C26  C25   108.49  3.000
 PEK  H261  C26  C25   108.84  3.000
 PEK  C27   C26  C25   115.34  3.000
 PEK  H272  C27  H271  105.14  3.000
 PEK  H272  C27  C28   110.32  3.000
 PEK  H271  C27  C28   108.03  3.000
 PEK  H272  C27  C26   109.68  3.000
 PEK  H271  C27  C26   108.89  3.000
 PEK  C28   C27  C26   114.35  3.000
 PEK  H282  C28  H281  105.42  3.000
 PEK  H282  C28  C29   109.83  3.000
 PEK  H281  C28  C29   109.54  3.000
 PEK  H282  C28  C27   107.85  3.000
 PEK  H281  C28  C27   110.35  3.000
 PEK  C29   C28  C27   113.53  3.000
 PEK  H292  C29  H291  105.65  3.000
 PEK  H292  C29  C30   108.37  3.000
 PEK  H291  C29  C30   108.13  3.000
 PEK  H292  C29  C28   109.29  3.000
 PEK  H291  C29  C28   109.88  3.000
 PEK  C30   C29  C28   115.09  3.000
 PEK  H302  C30  H301  106.26  3.000
 PEK  H302  C30  C31   108.89  3.000
 PEK  H301  C30  C31   109.13  3.000
 PEK  H302  C30  C29   108.13  3.000
 PEK  H301  C30  C29   109.68  3.000
 PEK  C31   C30  C29   114.43  3.000
 PEK  H312  C31  H311  105.33  3.000
 PEK  H312  C31  C32   110.22  3.000
 PEK  H311  C31  C32   108.41  3.000
 PEK  H312  C31  C30   109.77  3.000
 PEK  H311  C31  C30   109.22  3.000
 PEK  C32   C31  C30   113.55  3.000
 PEK  H322  C32  H321  106.02  3.000
 PEK  H322  C32  C33   108.95  3.000
 PEK  H321  C32  C33   109.92  3.000
 PEK  H322  C32  C31   108.39  3.000
 PEK  H321  C32  C31   109.96  3.000
 PEK  C33   C32  C31   113.31  3.000
 PEK  H332  C33  H331  105.59  3.000
 PEK  H332  C33  C34   109.87  3.000
 PEK  H331  C33  C34   109.51  3.000
 PEK  H332  C33  C32   108.56  3.000
 PEK  H331  C33  C32   109.31  3.000
 PEK  C34   C33  C32   113.68  3.000
 PEK  H342  C34  H341  105.62  3.000
 PEK  H342  C34  C35   109.14  3.000
 PEK  H341  C34  C35   107.76  3.000
 PEK  H342  C34  C33   108.41  3.000
 PEK  H341  C34  C33   109.66  3.000
 PEK  C35   C34  C33   115.77  3.000
 PEK  H352  C35  H351  105.48  3.000
 PEK  H352  C35  C36   109.21  3.000
 PEK  H351  C35  C36   109.27  3.000
 PEK  H352  C35  C34   107.52  3.000
 PEK  H351  C35  C34   109.32  3.000
 PEK  C36   C35  C34   115.55  3.000
 PEK  H362  C36  H361  105.50  3.000
 PEK  H362  C36  C37   109.69  3.000
 PEK  H361  C36  C37   107.85  3.000
 PEK  H362  C36  C35   109.75  3.000
 PEK  H361  C36  C35   109.31  3.000
 PEK  C37   C36  C35   114.34  3.000
 PEK  H372  C37  H371  105.80  3.000
 PEK  H372  C37  C38   109.64  3.000
 PEK  H371  C37  C38   109.38  3.000
 PEK  H372  C37  C36   108.63  3.000
 PEK  H371  C37  C36   110.28  3.000
 PEK  C38   C37  C36   112.86  3.000
 PEK  H383  C38  H382  107.42  3.000
 PEK  H383  C38  H381  107.58  3.000
 PEK  H382  C38  H381  107.66  3.000
 PEK  H383  C38  C37   111.16  3.000
 PEK  H382  C38  C37   111.28  3.000
 PEK  H381  C38  C37   111.55  3.000
 PEK  C21   O03  C01   119.84  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
 PEK  Var_01  C7    C6   C5   C4      1.20   0.0  2
 PEK  Var_02  C10   C9   C8   C7      0.74   0.0  2
 PEK  Var_03  C13   C12  C11  C10    -0.82   0.0  2
 PEK  Var_04  C16   C15  C14  C13     0.16   0.0  2
 PEK  Var_05  C02   C03  O11  P     121.31  30.0  2
 PEK  Var_06  C05   C04  O12  P    -145.76  30.0  1
 PEK  Var_07  O12   C04  C05  N      63.53  30.0  1
 PEK  Var_08  O04   C21  O03  C01     3.89  30.0  3
 PEK  Var_09  O02   C1   O01  C02    -4.30  30.0  3
 PEK  Var_10  O12   P    O11  C03   -45.06  30.0  2
 PEK  Var_11  O11   P    O12  C04   138.22  30.0  2
 PEK  Var_12  C3    C2   C1   O01   173.44  30.0  3
 PEK  Var_13  C23   C22  C21  O03   147.89  30.0  3
 PEK  Var_14  C4    C3   C2   C1    179.29  30.0  3
 PEK  Var_15  C5    C4   C3   C2    -65.18  30.0  3
 PEK  Var_16  C6    C5   C4   C3    123.24  30.0  3
 PEK  Var_17  C8    C7   C6   C5     98.45  30.0  3
 PEK  Var_18  C9    C8   C7   C6     98.78  30.0  3
 PEK  Var_19  C11   C10  C9   C8    118.47  30.0  3
 PEK  Var_20  C12   C11  C10  C9    130.11  30.0  3
 PEK  Var_21  C14   C13  C12  C11  -119.49  30.0  3
 PEK  Var_22  C15   C14  C13  C12  -110.85  30.0  3
 PEK  Var_23  C17   C16  C15  C14   110.55  30.0  3
 PEK  Var_24  C18   C17  C16  C15  -179.77  30.0  3
 PEK  Var_25  C19   C18  C17  C16   -65.88  30.0  3
 PEK  Var_26  C20   C19  C18  C17  -177.28  30.0  3
 PEK  Var_27  C24   C23  C22  C21   -67.95  30.0  3
 PEK  Var_28  C25   C24  C23  C22   -62.71  30.0  3
 PEK  Var_29  C26   C25  C24  C23  -178.77  30.0  3
 PEK  Var_30  C27   C26  C25  C24    62.62  30.0  3
 PEK  Var_31  C28   C27  C26  C25    66.58  30.0  3
 PEK  Var_32  C29   C28  C27  C26  -174.71  30.0  3
 PEK  Var_33  C30   C29  C28  C27    99.53  30.0  3
 PEK  Var_34  C31   C30  C29  C28   -52.88  30.0  3
 PEK  Var_35  C32   C31  C30  C29  -164.76  30.0  3
 PEK  Var_36  C33   C32  C31  C30   177.91  30.0  3
 PEK  Var_37  C34   C33  C32  C31    73.50  30.0  3
 PEK  Var_38  C35   C34  C33  C32  -165.66  30.0  3
 PEK  Var_39  C36   C35  C34  C33   -59.46  30.0  3
 PEK  Var_40  C37   C36  C35  C34    93.28  30.0  3
 PEK  Var_41  C38   C37  C36  C35   179.86  30.0  3
 PEK  Var_42  HN1   N    C05  C04  -170.29  30.0  3
 PEK  Var_43  H201  C20  C19  C18  -179.34  30.0  3
 PEK  Var_44  H011  C01  O03  C21   -34.53  30.0  1
 PEK  Var_45  H381  C38  C37  C36  -177.44  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
 PEK  chir_02  C02  C01  C03  O01  positiv
 PEK  chir_03  P    O12  O13  O14  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
 PEK  plan-1  O01  0.020
 PEK  plan-1  O02  0.020
 PEK  plan-1  C1   0.020
 PEK  plan-1  C2   0.020
 PEK  plan-2  O04  0.020
 PEK  plan-2  C21  0.020
 PEK  plan-2  C22  0.020
 PEK  plan-2  O03  0.020
 PEK  plan-3  C4   0.020
 PEK  plan-3  C5   0.020
 PEK  plan-3  C6   0.020
 PEK  plan-3  C7   0.020
 PEK  plan-3  H5   0.020
 PEK  plan-3  H6   0.020
 PEK  plan-4  C7   0.020
 PEK  plan-4  C8   0.020
 PEK  plan-4  C9   0.020
 PEK  plan-4  C10  0.020
 PEK  plan-4  H8   0.020
 PEK  plan-4  H9   0.020
 PEK  plan-5  C10  0.020
 PEK  plan-5  C11  0.020
 PEK  plan-5  C12  0.020
 PEK  plan-5  C13  0.020
 PEK  plan-5  H11  0.020
 PEK  plan-5  H12  0.020
 PEK  plan-6  C13  0.020
 PEK  plan-6  C14  0.020
 PEK  plan-6  C15  0.020
 PEK  plan-6  C16  0.020
 PEK  plan-6  H14  0.020
 PEK  plan-6  H15  0.020

