# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 13:42:55 2020
#   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  130  53  .  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_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   1.360  -5.8524   0.4787    1.8118
 PEK  N     N  NH2    0  -0.779  -2.7496  -1.9560    3.9127
 PEK  C01   C  CH2    0  -0.189  -3.8532   2.9000   -0.4715
 PEK  C02   C  CH1    0  -0.037  -4.6588   1.9886   -1.3698
 PEK  C03   C  CH2    0  -0.189  -5.7997   1.2529   -0.6880
 PEK  C04   C  CH2    0  -0.148  -5.0652  -1.1868    3.6798
 PEK  C05   C  CH2    0  -0.316  -4.1448  -2.3601    3.9253
 PEK  O01   O  O2     0  -0.467  -3.7451   1.0669   -1.9773
 PEK  O04   O  O      0  -0.469  -2.9272   3.8666    1.8464
 PEK  O11   O  O2     0  -0.610  -5.3430   0.3154    0.2582
 PEK  O12   O  O2     0  -0.620  -4.8757  -0.7213    2.3525
 PEK  O13   O  OP    -1  -0.778  -5.4410   1.8095    2.3653
 PEK  O14   O  O      0  -0.800  -7.2880   0.0561    1.9206
 PEK  C1    C  C      0   0.610  -3.9887   0.6264   -3.2089
 PEK  C2    C  CH2    0  -0.585  -2.9486  -0.3675   -3.6490
 PEK  C3    C  CH2    0  -0.418  -2.9763  -0.6529   -5.1421
 PEK  C4    C  CH2    0  -0.495  -1.9243  -1.6910   -5.5363
 PEK  C5    C  C1     0  -0.214  -1.9874  -2.0085   -6.9971
 PEK  C6    C  C1     0  -0.201  -1.0988  -1.6925   -7.9374
 PEK  C7    C  CH2    0  -0.578   0.2054  -0.9693   -7.7576
 PEK  C8    C  C1     0  -0.205   1.3602  -1.8752   -8.0777
 PEK  C9    C  C1     0  -0.206   2.1878  -1.7953   -9.1182
 PEK  C10   C  CH2    0  -0.573   2.1855  -0.7577  -10.2028
 PEK  C11   C  C1     0  -0.200   3.4373   0.0710  -10.1632
 PEK  C12   C  C1     0  -0.211   4.3158   0.2534  -11.1475
 PEK  C13   C  CH2    0  -0.579   4.2473  -0.2930  -12.5451
 PEK  C14   C  C1     0  -0.207   3.8657   0.7955  -13.5083
 PEK  C15   C  C1     0  -0.209   4.5917   1.2892  -14.5101
 PEK  C16   C  CH2    0  -0.489   5.9517   0.8605  -14.9620
 PEK  C17   C  CH2    0  -0.414   5.9407   0.3580  -16.4068
 PEK  C18   C  CH2    0  -0.407   7.3212  -0.0482  -16.9051
 PEK  C19   C  CH2    0  -0.420   7.3178  -0.5333  -18.3498
 PEK  C20   C  CH3    0  -0.662   8.6982  -0.9544  -18.8344
 PEK  C21   C  C      0   0.634  -2.7572   2.6966    1.6061
 PEK  C22   C  CH2    0  -0.596  -2.0789   1.7135    2.5168
 PEK  C23   C  CH2    0  -0.414  -1.7556   2.2720    3.8921
 PEK  C24   C  CH2    0  -0.433  -1.0374   1.2463    4.7607
 PEK  C25   C  CH2    0  -0.410  -0.7212   1.7655    6.1571
 PEK  C26   C  CH2    0  -0.411  -0.0021   0.7417    7.0270
 PEK  C27   C  CH2    0  -0.412   0.3345   1.2606    8.4193
 PEK  C28   C  CH2    0  -0.412   1.0541   0.2342    9.2857
 PEK  C29   C  CH2    0  -0.412   1.4030   0.7532   10.6751
 PEK  C30   C  CH2    0  -0.412   2.1233  -0.2763   11.5374
 PEK  C31   C  CH2    0  -0.412   2.4810   0.2404   12.9253
 PEK  C32   C  CH2    0  -0.412   3.2018  -0.7925   13.7832
 PEK  C33   C  CH2    0  -0.412   3.5651  -0.2794   15.1709
 PEK  C34   C  CH2    0  -0.411   4.2878  -1.3148   16.0242
 PEK  C35   C  CH2    0  -0.411   4.6544  -0.8048   17.4122
 PEK  C36   C  CH2    0  -0.406   5.3825  -1.8400   18.2609
 PEK  C37   C  CH2    0  -0.418   5.7502  -1.3322   19.6498
 PEK  C38   C  CH3    0  -0.663   6.4901  -2.3687   20.4842
 PEK  HN1   H  HNH2   0   0.347  -2.1605  -2.7582    4.0937
 PEK  HN2   H  HNH2   0   0.343  -2.4949  -1.6273    2.9909
 PEK  H011  H  HCH2   0   0.243  -4.5434   3.5754    0.0362
 PEK  H012  H  HCH2   0   0.248  -3.1734   3.5092   -1.0739
 PEK  H02   H  HCH1   0   0.264  -5.1113   2.6318   -2.1311
 PEK  H031  H  HCH2   0   0.225  -6.4553   2.0160   -0.2535
 PEK  H032  H  HCH2   0   0.239  -6.3932   0.7327   -1.4454
 PEK  H041  H  HCH2   0   0.204  -4.8458  -0.3938    4.4038
 PEK  H042  H  HCH2   0   0.212  -6.1018  -1.5044    3.8335
 PEK  H051  H  HCH2   0   0.222  -4.3817  -2.7551    4.9163
 PEK  H052  H  HCH2   0   0.195  -4.3896  -3.1566    3.2074
 PEK  H21   H  HCH2   0   0.270  -1.9615  -0.0146   -3.3397
 PEK  H22   H  HCH2   0   0.280  -3.1210  -1.2908   -3.0842
 PEK  H31   H  HCH2   0   0.233  -3.9663  -1.0075   -5.4377
 PEK  H32   H  HCH2   0   0.233  -2.7951   0.2693   -5.6997
 PEK  H41   H  HCH2   0   0.235  -0.9326  -1.3368   -5.2471
 PEK  H42   H  HCH2   0   0.236  -2.1018  -2.6086   -4.9651
 PEK  H5    H  H      0   0.234  -2.8846  -2.5338   -7.3145
 PEK  H6    H  H      0   0.237  -1.3143  -1.9919   -8.9592
 PEK  H71   H  HCH2   0   0.252   0.2130  -0.0869   -8.4024
 PEK  H72   H  HCH2   0   0.253   0.3091  -0.6043   -6.7334
 PEK  H8    H  H      0   0.239   1.4998  -2.6963   -7.3805
 PEK  H9    H  H      0   0.239   2.9693  -2.5448   -9.2031
 PEK  H101  H  HCH2   0   0.253   2.0847  -1.2521  -11.1717
 PEK  H102  H  HCH2   0   0.253   1.3181  -0.1012  -10.1039
 PEK  H11   H  H      0   0.239   3.6288   0.5662   -9.2152
 PEK  H12   H  H      0   0.239   5.1662   0.9003  -10.9517
 PEK  H131  H  HCH2   0   0.253   5.2140  -0.7262  -12.8097
 PEK  H132  H  HCH2   0   0.251   3.5156  -1.1024  -12.6116
 PEK  H14   H  H      0   0.235   2.8841   1.2272  -13.3334
 PEK  H15   H  H      0   0.230   4.1470   2.0875  -15.0997
 PEK  H161  H  HCH2   0   0.229   6.6364   1.7134  -14.8937
 PEK  H162  H  HCH2   0   0.230   6.3634   0.0856  -14.3117
 PEK  H171  H  HCH2   0   0.216   5.2580  -0.4936  -16.4852
 PEK  H172  H  HCH2   0   0.213   5.5317   1.1373  -17.0591
 PEK  H181  H  HCH2   0   0.209   8.0069   0.8010  -16.8099
 PEK  H182  H  HCH2   0   0.208   7.7237  -0.8358  -16.2582
 PEK  H191  H  HCH2   0   0.211   6.6231  -1.3733  -18.4478
 PEK  H192  H  HCH2   0   0.211   6.9264   0.2595  -18.9951
 PEK  H201  H  HCH3   0   0.226   8.6749  -1.2931  -19.8708
 PEK  H202  H  HCH3   0   0.216   9.4066  -0.1265  -18.7724
 PEK  H203  H  HCH3   0   0.216   9.0942  -1.7709  -18.2279
 PEK  H221  H  HCH2   0   0.256  -1.1644   1.3689    2.0209
 PEK  H222  H  HCH2   0   0.283  -2.7223   0.8365    2.6061
 PEK  H231  H  HCH2   0   0.217  -2.6819   2.5821    4.3843
 PEK  H232  H  HCH2   0   0.214  -1.1369   3.1692    3.8012
 PEK  H241  H  HCH2   0   0.201  -0.1056   0.9460    4.2672
 PEK  H242  H  HCH2   0   0.230  -1.6458   0.3380    4.8284
 PEK  H251  H  HCH2   0   0.205  -1.6498   2.0721    6.6514
 PEK  H252  H  HCH2   0   0.204  -0.1074   2.6701    6.0806
 PEK  H261  H  HCH2   0   0.205   0.9192   0.4247    6.5257
 PEK  H262  H  HCH2   0   0.205  -0.6222  -0.1574    7.1140
 PEK  H271  H  HCH2   0   0.206  -0.5857   1.5785    8.9220
 PEK  H272  H  HCH2   0   0.205   0.9558   2.1588    8.3312
 PEK  H281  H  HCH2   0   0.206   1.9704  -0.0883    8.7787
 PEK  H282  H  HCH2   0   0.206   0.4300  -0.6615    9.3787
 PEK  H291  H  HCH2   0   0.206   0.4876   1.0759   11.1836
 PEK  H292  H  HCH2   0   0.206   2.0281   1.6482   10.5820
 PEK  H301  H  HCH2   0   0.206   3.0358  -0.6020   11.0256
 PEK  H302  H  HCH2   0   0.206   1.4961  -1.1696   11.6331
 PEK  H311  H  HCH2   0   0.206   1.5693   0.5660   13.4386
 PEK  H312  H  HCH2   0   0.206   3.1089   1.1332   12.8299
 PEK  H321  H  HCH2   0   0.206   4.1118  -1.1193   13.2677
 PEK  H322  H  HCH2   0   0.206   2.5728  -1.6845   13.8791
 PEK  H331  H  HCH2   0   0.206   2.6555   0.0460   15.6881
 PEK  H332  H  HCH2   0   0.206   4.1936   0.6130   15.0754
 PEK  H341  H  HCH2   0   0.206   5.1966  -1.6402   15.5056
 PEK  H342  H  HCH2   0   0.206   3.6591  -2.2070   16.1194
 PEK  H351  H  HCH2   0   0.206   3.7456  -0.4828   17.9328
 PEK  H352  H  HCH2   0   0.206   5.2805   0.0893   17.3171
 PEK  H361  H  HCH2   0   0.205   6.2918  -2.1608   17.7402
 PEK  H362  H  HCH2   0   0.205   4.7579  -2.7353   18.3555
 PEK  H371  H  HCH2   0   0.210   4.8413  -1.0191   20.1729
 PEK  H372  H  HCH2   0   0.209   6.3675  -0.4336   19.5532
 PEK  H381  H  HCH3   0   0.226   6.7417  -1.9832   21.4728
 PEK  H382  H  HCH3   0   0.215   5.8879  -3.2685   20.6232
 PEK  H383  H  HCH3   0   0.216   7.4211  -2.6698   20.0001
 PEK  O03   O  O2     0  -0.455  -3.1067   2.1284    0.4570
 PEK  O02   O  O      0  -0.450  -4.9337   0.9763   -3.8701

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  1.643  0.020  1.643
 PEK  P    O12   single  1.639  0.020  1.639
 PEK  P    O13   deloc   1.499  0.020  1.499
 PEK  P    O14   deloc   1.501  0.020  1.501
 PEK  N    C05   single  1.453  0.020  1.453
 PEK  N    HN1   single  0.890  0.020  1.040
 PEK  N    HN2   single  0.890  0.020  1.040
 PEK  C01  C02   single  1.512  0.020  1.512
 PEK  C01  O03   single  1.419  0.020  1.419
 PEK  C01  H011  single  0.970  0.020  1.090
 PEK  C01  H012  single  0.970  0.020  1.090
 PEK  C02  C03   single  1.519  0.020  1.519
 PEK  C02  O01   single  1.433  0.020  1.433
 PEK  C02  H02   single  0.970  0.020  1.090
 PEK  C03  O11   single  1.408  0.020  1.408
 PEK  C03  H031  single  0.970  0.020  1.090
 PEK  C03  H032  single  0.970  0.020  1.090
 PEK  C04  C05   single  1.511  0.020  1.511
 PEK  C04  O12   single  1.419  0.020  1.419
 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  1.330  0.020  1.330
 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  C1   C2    single  1.504  0.020  1.504
 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  1.530  0.020  1.530
 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  1.332  0.020  1.332
 PEK  C5   H5    single  0.930  0.020  1.080
 PEK  C6   C7    single  1.502  0.020  1.502
 PEK  C6   H6    single  0.930  0.020  1.080
 PEK  C7   C8    single  1.502  0.020  1.502
 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  1.501  0.020  1.501
 PEK  C9   H9    single  0.930  0.020  1.080
 PEK  C10  C11   single  1.502  0.020  1.502
 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  1.502  0.020  1.502
 PEK  C12  H12   single  0.930  0.020  1.080
 PEK  C13  C14   single  1.503  0.020  1.503
 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  1.530  0.020  1.530
 PEK  C16  H161  single  0.970  0.020  1.090
 PEK  C16  H162  single  0.970  0.020  1.090
 PEK  C17  C18   single  1.523  0.020  1.523
 PEK  C17  H171  single  0.970  0.020  1.090
 PEK  C17  H172  single  0.970  0.020  1.090
 PEK  C18  C19   single  1.524  0.020  1.524
 PEK  C18  H181  single  0.970  0.020  1.090
 PEK  C18  H182  single  0.970  0.020  1.090
 PEK  C19  C20   single  1.522  0.020  1.522
 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  1.502  0.020  1.502
 PEK  C22  C23   single  1.519  0.020  1.519
 PEK  C22  H221  single  0.970  0.020  1.090
 PEK  C22  H222  single  0.970  0.020  1.090
 PEK  C23  C24   single  1.524  0.020  1.524
 PEK  C23  H231  single  0.970  0.020  1.090
 PEK  C23  H232  single  0.970  0.020  1.090
 PEK  C24  C25   single  1.523  0.020  1.523
 PEK  C24  H241  single  0.970  0.020  1.090
 PEK  C24  H242  single  0.970  0.020  1.090
 PEK  C25  C26   single  1.524  0.020  1.524
 PEK  C25  H251  single  0.970  0.020  1.090
 PEK  C25  H252  single  0.970  0.020  1.090
 PEK  C26  C27   single  1.523  0.020  1.523
 PEK  C26  H261  single  0.970  0.020  1.090
 PEK  C26  H262  single  0.970  0.020  1.090
 PEK  C27  C28   single  1.524  0.020  1.524
 PEK  C27  H271  single  0.970  0.020  1.090
 PEK  C27  H272  single  0.970  0.020  1.090
 PEK  C28  C29   single  1.524  0.020  1.524
 PEK  C28  H281  single  0.970  0.020  1.090
 PEK  C28  H282  single  0.970  0.020  1.090
 PEK  C29  C30   single  1.524  0.020  1.524
 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  1.524  0.020  1.524
 PEK  C31  H311  single  0.970  0.020  1.090
 PEK  C31  H312  single  0.970  0.020  1.090
 PEK  C32  C33   single  1.524  0.020  1.524
 PEK  C32  H321  single  0.970  0.020  1.090
 PEK  C32  H322  single  0.970  0.020  1.090
 PEK  C33  C34   single  1.524  0.020  1.524
 PEK  C33  H331  single  0.970  0.020  1.090
 PEK  C33  H332  single  0.970  0.020  1.090
 PEK  C34  C35   single  1.524  0.020  1.524
 PEK  C34  H341  single  0.970  0.020  1.090
 PEK  C34  H342  single  0.970  0.020  1.090
 PEK  C35  C36   single  1.524  0.020  1.524
 PEK  C35  H351  single  0.970  0.020  1.090
 PEK  C35  H352  single  0.970  0.020  1.090
 PEK  C36  C37   single  1.524  0.020  1.524
 PEK  C36  H361  single  0.970  0.020  1.090
 PEK  C36  H362  single  0.970  0.020  1.090
 PEK  C37  C38   single  1.523  0.020  1.523
 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   119.07  3.000
 PEK  O14   P    O12   109.87  3.000
 PEK  O13   P    O12   111.39  3.000
 PEK  O14   P    O11   109.71  3.000
 PEK  O13   P    O11   110.63  3.000
 PEK  O12   P    O11    93.12  3.000
 PEK  HN2   N    HN1   105.92  3.000
 PEK  HN2   N    C05   109.89  3.000
 PEK  HN1   N    C05   109.71  3.000
 PEK  H012  C01  H011  107.74  3.000
 PEK  H012  C01  O03   109.65  3.000
 PEK  H011  C01  O03   111.40  3.000
 PEK  H012  C01  C02   109.86  3.000
 PEK  H011  C01  C02   108.21  3.000
 PEK  O03   C01  C02   109.94  3.000
 PEK  H02   C02  O01   110.28  3.000
 PEK  H02   C02  C03   106.64  3.000
 PEK  O01   C02  C03   110.95  3.000
 PEK  H02   C02  C01   106.22  3.000
 PEK  O01   C02  C01   107.45  3.000
 PEK  C03   C02  C01   115.18  3.000
 PEK  H032  C03  H031  106.33  3.000
 PEK  H032  C03  O11   108.94  3.000
 PEK  H031  C03  O11   113.03  3.000
 PEK  H032  C03  C02   109.10  3.000
 PEK  H031  C03  C02   106.85  3.000
 PEK  O11   C03  C02   112.36  3.000
 PEK  H042  C04  H041  107.86  3.000
 PEK  H042  C04  O12   110.66  3.000
 PEK  H041  C04  O12   110.71  3.000
 PEK  H042  C04  C05   109.18  3.000
 PEK  H041  C04  C05   109.42  3.000
 PEK  O12   C04  C05   108.98  3.000
 PEK  H052  C05  H051  106.37  3.000
 PEK  H052  C05  C04   108.70  3.000
 PEK  H051  C05  C04   107.21  3.000
 PEK  H052  C05  N     114.18  3.000
 PEK  H051  C05  N     108.46  3.000
 PEK  C04   C05  N     111.57  3.000
 PEK  C1    O01  C02   119.26  3.000
 PEK  C03   O11  P     117.95  3.000
 PEK  C04   O12  P     117.98  3.000
 PEK  C2    C1   O02   124.99  3.000
 PEK  C2    C1   O01   111.28  3.000
 PEK  O02   C1   O01   123.72  3.000
 PEK  H22   C2   H21   105.56  3.000
 PEK  H22   C2   C3    110.19  3.000
 PEK  H21   C2   C3    110.79  3.000
 PEK  H22   C2   C1    107.28  3.000
 PEK  H21   C2   C1    109.16  3.000
 PEK  C3    C2   C1    113.50  3.000
 PEK  H32   C3   H31   106.63  3.000
 PEK  H32   C3   C4    109.10  3.000
 PEK  H31   C3   C4    109.46  3.000
 PEK  H32   C3   C2    109.86  3.000
 PEK  H31   C3   C2    110.07  3.000
 PEK  C4    C3   C2    111.59  3.000
 PEK  H42   C4   H41   106.30  3.000
 PEK  H42   C4   C5    108.94  3.000
 PEK  H41   C4   C5    111.45  3.000
 PEK  H42   C4   C3    108.82  3.000
 PEK  H41   C4   C3    109.65  3.000
 PEK  C5    C4   C3    111.51  3.000
 PEK  H5    C5   C6    117.33  3.000
 PEK  H5    C5   C4    114.99  3.000
 PEK  C6    C5   C4    127.65  3.000
 PEK  H6    C6   C7    114.68  3.000
 PEK  H6    C6   C5    117.80  3.000
 PEK  C7    C6   C5    127.51  3.000
 PEK  H72   C7   H71   106.43  3.000
 PEK  H72   C7   C8    109.17  3.000
 PEK  H71   C7   C8    110.84  3.000
 PEK  H72   C7   C6    110.83  3.000
 PEK  H71   C7   C6    108.91  3.000
 PEK  C8    C7   C6    110.59  3.000
 PEK  H8    C8   C9    117.84  3.000
 PEK  H8    C8   C7    114.70  3.000
 PEK  C9    C8   C7    127.45  3.000
 PEK  H9    C9   C10   114.93  3.000
 PEK  H9    C9   C8    117.82  3.000
 PEK  C10   C9   C8    127.23  3.000
 PEK  H102  C10  H101  106.20  3.000
 PEK  H102  C10  C11   109.14  3.000
 PEK  H101  C10  C11   110.49  3.000
 PEK  H102  C10  C9    110.56  3.000
 PEK  H101  C10  C9    109.16  3.000
 PEK  C11   C10  C9    111.17  3.000
 PEK  H11   C11  C12   117.78  3.000
 PEK  H11   C11  C10   114.93  3.000
 PEK  C12   C11  C10   127.29  3.000
 PEK  H12   C12  C13   114.84  3.000
 PEK  H12   C12  C11   117.69  3.000
 PEK  C13   C12  C11   127.42  3.000
 PEK  H132  C13  H131  106.50  3.000
 PEK  H132  C13  C14   109.11  3.000
 PEK  H131  C13  C14   110.91  3.000
 PEK  H132  C13  C12   110.89  3.000
 PEK  H131  C13  C12   109.23  3.000
 PEK  C14   C13  C12   110.15  3.000
 PEK  H14   C14  C15   117.79  3.000
 PEK  H14   C14  C13   114.45  3.000
 PEK  C15   C14  C13   127.75  3.000
 PEK  H15   C15  C16   114.73  3.000
 PEK  H15   C15  C14   117.19  3.000
 PEK  C16   C15  C14   128.06  3.000
 PEK  H162  C16  H161  106.23  3.000
 PEK  H162  C16  C17   109.39  3.000
 PEK  H161  C16  C17   108.60  3.000
 PEK  H162  C16  C15   111.48  3.000
 PEK  H161  C16  C15   109.04  3.000
 PEK  C17   C16  C15   111.90  3.000
 PEK  H172  C17  H171  106.15  3.000
 PEK  H172  C17  C18   109.47  3.000
 PEK  H171  C17  C18   109.54  3.000
 PEK  H172  C17  C16   109.36  3.000
 PEK  H171  C17  C16   109.13  3.000
 PEK  C18   C17  C16   112.96  3.000
 PEK  H182  C18  H181  106.02  3.000
 PEK  H182  C18  C19   109.37  3.000
 PEK  H181  C18  C19   109.29  3.000
 PEK  H182  C18  C17   109.36  3.000
 PEK  H181  C18  C17   109.40  3.000
 PEK  C19   C18  C17   113.15  3.000
 PEK  H192  C19  H191  106.03  3.000
 PEK  H192  C19  C20   109.69  3.000
 PEK  H191  C19  C20   109.56  3.000
 PEK  H192  C19  C18   109.21  3.000
 PEK  H191  C19  C18   109.30  3.000
 PEK  C20   C19  C18   112.82  3.000
 PEK  H203  C20  H202  107.48  3.000
 PEK  H203  C20  H201  107.66  3.000
 PEK  H202  C20  H201  107.67  3.000
 PEK  H203  C20  C19   111.04  3.000
 PEK  H202  C20  C19   111.14  3.000
 PEK  H201  C20  C19   111.65  3.000
 PEK  C22   C21  O04   125.29  3.000
 PEK  C22   C21  O03   111.29  3.000
 PEK  O04   C21  O03   123.36  3.000
 PEK  H222  C22  H221  106.04  3.000
 PEK  H222  C22  C23   110.29  3.000
 PEK  H221  C22  C23   110.34  3.000
 PEK  H222  C22  C21   108.03  3.000
 PEK  H221  C22  C21   107.96  3.000
 PEK  C23   C22  C21   113.85  3.000
 PEK  H232  C23  H231  106.50  3.000
 PEK  H232  C23  C24   109.44  3.000
 PEK  H231  C23  C24   109.48  3.000
 PEK  H232  C23  C22   110.29  3.000
 PEK  H231  C23  C22   109.35  3.000
 PEK  C24   C23  C22   111.64  3.000
 PEK  H242  C24  H241  105.83  3.000
 PEK  H242  C24  C25   109.96  3.000
 PEK  H241  C24  C25   109.25  3.000
 PEK  H242  C24  C23   109.37  3.000
 PEK  H241  C24  C23   109.17  3.000
 PEK  C25   C24  C23   113.02  3.000
 PEK  H252  C25  H251  105.97  3.000
 PEK  H252  C25  C26   109.28  3.000
 PEK  H251  C25  C26   109.29  3.000
 PEK  H252  C25  C24   109.49  3.000
 PEK  H251  C25  C24   109.45  3.000
 PEK  C26   C25  C24   113.10  3.000
 PEK  H262  C26  H261  105.95  3.000
 PEK  H262  C26  C27   109.39  3.000
 PEK  H261  C26  C27   109.32  3.000
 PEK  H262  C26  C25   109.24  3.000
 PEK  H261  C26  C25   109.27  3.000
 PEK  C27   C26  C25   113.40  3.000
 PEK  H272  C27  H271  105.98  3.000
 PEK  H272  C27  C28   109.28  3.000
 PEK  H271  C27  C28   109.34  3.000
 PEK  H272  C27  C26   109.33  3.000
 PEK  H271  C27  C26   109.42  3.000
 PEK  C28   C27  C26   113.24  3.000
 PEK  H282  C28  H281  105.96  3.000
 PEK  H282  C28  C29   109.36  3.000
 PEK  H281  C28  C29   109.31  3.000
 PEK  H282  C28  C27   109.26  3.000
 PEK  H281  C28  C27   109.27  3.000
 PEK  C29   C28  C27   113.40  3.000
 PEK  H292  C29  H291  105.99  3.000
 PEK  H292  C29  C30   109.28  3.000
 PEK  H291  C29  C30   109.34  3.000
 PEK  H292  C29  C28   109.36  3.000
 PEK  H291  C29  C28   109.41  3.000
 PEK  C30   C29  C28   113.21  3.000
 PEK  H302  C30  H301  105.97  3.000
 PEK  H302  C30  C31   109.35  3.000
 PEK  H301  C30  C31   109.32  3.000
 PEK  H302  C30  C29   109.25  3.000
 PEK  H301  C30  C29   109.27  3.000
 PEK  C31   C30  C29   113.42  3.000
 PEK  H312  C31  H311  105.99  3.000
 PEK  H312  C31  C32   109.28  3.000
 PEK  H311  C31  C32   109.34  3.000
 PEK  H312  C31  C30   109.37  3.000
 PEK  H311  C31  C30   109.40  3.000
 PEK  C32   C31  C30   113.21  3.000
 PEK  H322  C32  H321  105.97  3.000
 PEK  H322  C32  C33   109.35  3.000
 PEK  H321  C32  C33   109.32  3.000
 PEK  H322  C32  C31   109.25  3.000
 PEK  H321  C32  C31   109.28  3.000
 PEK  C33   C32  C31   113.41  3.000
 PEK  H332  C33  H331  105.99  3.000
 PEK  H332  C33  C34   109.27  3.000
 PEK  H331  C33  C34   109.34  3.000
 PEK  H332  C33  C32   109.37  3.000
 PEK  H331  C33  C32   109.39  3.000
 PEK  C34   C33  C32   113.22  3.000
 PEK  H342  C34  H341  105.97  3.000
 PEK  H342  C34  C35   109.36  3.000
 PEK  H341  C34  C35   109.33  3.000
 PEK  H342  C34  C33   109.26  3.000
 PEK  H341  C34  C33   109.28  3.000
 PEK  C35   C34  C33   113.38  3.000
 PEK  H352  C35  H351  105.98  3.000
 PEK  H352  C35  C36   109.25  3.000
 PEK  H351  C35  C36   109.35  3.000
 PEK  H352  C35  C34   109.36  3.000
 PEK  H351  C35  C34   109.37  3.000
 PEK  C36   C35  C34   113.27  3.000
 PEK  H362  C36  H361  105.95  3.000
 PEK  H362  C36  C37   109.34  3.000
 PEK  H361  C36  C37   109.29  3.000
 PEK  H362  C36  C35   109.32  3.000
 PEK  H361  C36  C35   109.31  3.000
 PEK  C37   C36  C35   113.36  3.000
 PEK  H372  C37  H371  106.00  3.000
 PEK  H372  C37  C38   109.47  3.000
 PEK  H371  C37  C38   109.66  3.000
 PEK  H372  C37  C36   109.23  3.000
 PEK  H371  C37  C36   109.30  3.000
 PEK  C38   C37  C36   112.95  3.000
 PEK  H383  C38  H382  107.44  3.000
 PEK  H383  C38  H381  107.62  3.000
 PEK  H382  C38  H381  107.65  3.000
 PEK  H383  C38  C37   111.05  3.000
 PEK  H382  C38  C37   111.27  3.000
 PEK  H381  C38  C37   111.61  3.000
 PEK  C21   O03  C01   118.13  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      1.73   0.0  2
 PEK  Var_02  C10   C9   C8   C7      1.71   0.0  2
 PEK  Var_03  C13   C12  C11  C10     1.89   0.0  2
 PEK  Var_04  C16   C15  C14  C13     2.15   0.0  2
 PEK  Var_05  C02   C03  O11  P     121.82  30.0  1
 PEK  Var_06  C05   C04  O12  P     175.33  30.0  1
 PEK  Var_07  O12   C04  C05  N      66.75  30.0  1
 PEK  Var_08  O04   C21  O03  C01    -7.43  30.0  3
 PEK  Var_09  O02   C1   O01  C02     1.39  30.0  3
 PEK  Var_10  O12   P    O11  C03  -173.80  30.0  1
 PEK  Var_11  O11   P    O12  C04  -169.66  30.0  1
 PEK  Var_12  C3    C2   C1   O01  -166.18  30.0  3
 PEK  Var_13  C23   C22  C21  O03  -175.28  30.0  3
 PEK  Var_14  C4    C3   C2   C1   -178.70  30.0  3
 PEK  Var_15  C5    C4   C3   C2    177.86  30.0  3
 PEK  Var_16  C6    C5   C4   C3    110.33  30.0  3
 PEK  Var_17  C8    C7   C6   C5    114.36  30.0  3
 PEK  Var_18  C9    C8   C7   C6    110.56  30.0  3
 PEK  Var_19  C11   C10  C9   C8    114.84  30.0  3
 PEK  Var_20  C12   C11  C10  C9    123.45  30.0  3
 PEK  Var_21  C14   C13  C12  C11   105.25  30.0  3
 PEK  Var_22  C15   C14  C13  C12   116.32  30.0  3
 PEK  Var_23  C17   C16  C15  C14   119.05  30.0  3
 PEK  Var_24  C18   C17  C16  C15   178.37  30.0  3
 PEK  Var_25  C19   C18  C17  C16  -179.29  30.0  3
 PEK  Var_26  C20   C19  C18  C17  -179.26  30.0  3
 PEK  Var_27  C24   C23  C22  C21  -178.52  30.0  3
 PEK  Var_28  C25   C24  C23  C22  -178.92  30.0  3
 PEK  Var_29  C26   C25  C24  C23  -179.96  30.0  3
 PEK  Var_30  C27   C26  C25  C24   179.21  30.0  3
 PEK  Var_31  C28   C27  C26  C25  -179.97  30.0  3
 PEK  Var_32  C29   C28  C27  C26   179.52  30.0  3
 PEK  Var_33  C30   C29  C28  C27  -179.96  30.0  3
 PEK  Var_34  C31   C30  C29  C28   179.69  30.0  3
 PEK  Var_35  C32   C31  C30  C29  -179.97  30.0  3
 PEK  Var_36  C33   C32  C31  C30   179.84  30.0  3
 PEK  Var_37  C34   C33  C32  C31  -179.90  30.0  3
 PEK  Var_38  C35   C34  C33  C32   179.93  30.0  3
 PEK  Var_39  C36   C35  C34  C33  -179.74  30.0  3
 PEK  Var_40  C37   C36  C35  C34   180.00  30.0  3
 PEK  Var_41  C38   C37  C36  C35  -179.39  30.0  3
 PEK  Var_42  HN1   N    C05  C04   179.12  30.0  3
 PEK  Var_43  H201  C20  C19  C18  -179.72  30.0  3
 PEK  Var_44  H011  C01  O03  C21   -34.97  30.0  1
 PEK  Var_45  H381  C38  C37  C36  -179.95  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

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  C1   0.020
 PEK  plan-1  C2   0.020
 PEK  plan-1  O02  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

