# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 12:32:29 2020
#   Inital geometry file: a 288 line input string
#   Ligand name: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/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
 POV  POV  '(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate'  ligand  134  52  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_POV
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
 POV  N     N  NT     1  -0.375   -3.1244  -1.2298  -2.7124
 POV  P     P  P      0   1.379   -0.4453  -4.3926  -2.2915
 POV  C1    C  CH2    0  -0.184    0.1324  -6.0152  -0.2914
 POV  C2    C  CH1    0  -0.039    0.5411  -5.9744   1.1854
 POV  C3    C  CH2    0  -0.215   -0.6174  -5.7415   2.1269
 POV  C210  C  C1     0  -0.219   12.2278   0.8068  -0.1439
 POV  C310  C  CH2    0  -0.411  -10.5040   3.6712   0.4378
 POV  C11   C  CH2    0  -0.192   -2.9464  -3.8111  -2.8267
 POV  O11   O  O2     0  -0.596    0.1671  -4.7078  -0.8189
 POV  C211  C  CH2    0  -0.489   11.7238   2.1291  -0.6322
 POV  C311  C  CH2    0  -0.412  -11.8618   4.2164   0.8623
 POV  C12   C  CH2    0  -0.348   -3.7851  -2.5785  -2.5712
 POV  O12   O  O2     0  -0.609   -1.9935  -4.0425  -1.8169
 POV  C212  C  CH2    0  -0.413   12.4158   3.2953   0.0766
 POV  C312  C  CH2    0  -0.411  -12.3650   5.3258  -0.0527
 POV  C13   C  CH3    0  -0.570   -2.3763  -1.1253  -3.9958
 POV  O13   O  OP    -1  -0.773    0.1970  -3.1250  -2.7689
 POV  C213  C  CH2    0  -0.414   11.9500   4.6594  -0.4160
 POV  C313  C  CH2    0  -0.411  -13.7285   5.8768   0.3450
 POV  C14   C  CH3    0  -0.544   -4.2082  -0.2072  -2.7038
 POV  O14   O  O      0  -0.790   -0.4646  -5.6196  -3.1479
 POV  C214  C  CH2    0  -0.412   12.6468   5.8147   0.2913
 POV  C314  C  CH2    0  -0.406  -14.2209   6.9765  -0.5874
 POV  C15   C  CH3    0  -0.555   -2.2032  -0.9350  -1.5782
 POV  C215  C  CH2    0  -0.412   12.1788   7.1862  -0.1790
 POV  C315  C  CH2    0  -0.418  -15.5841   7.5372  -0.2014
 POV  C216  C  CH2    0  -0.407   12.8827   8.3351   0.5318
 POV  C316  C  CH3    0  -0.662  -16.0641   8.6262  -1.1508
 POV  C217  C  CH2    0  -0.418   12.4171   9.7105   0.0699
 POV  C218  C  CH3    0  -0.663   13.1298  10.8484   0.7874
 POV  O21   O  O2     0  -0.465    1.4869  -4.9363   1.4425
 POV  C22   C  CH2    0  -0.585    3.4919  -3.7640   1.1793
 POV  O22   O  O      0  -0.451    3.1147  -5.9902   0.3337
 POV  C23   C  CH2    0  -0.418    4.9554  -3.8512   0.7794
 POV  C24   C  CH2    0  -0.416    5.6939  -2.5509   1.0708
 POV  C25   C  CH2    0  -0.414    7.1653  -2.5988   0.6808
 POV  C26   C  CH2    0  -0.413    7.9092  -1.3102   1.0071
 POV  C27   C  CH2    0  -0.416    9.3732  -1.3379   0.5883
 POV  C28   C  CH2    0  -0.488   10.1296  -0.0719   0.9910
 POV  C29   C  C1     0  -0.208   11.5629  -0.1087   0.5601
 POV  C31   C  C      0   0.614   -2.4579  -4.2611   2.2694
 POV  O31   O  O2     0  -0.447   -1.2803  -4.5476   1.7286
 POV  C32   C  CH2    0  -0.596   -3.0740  -3.0677   1.5962
 POV  O32   O  O      0  -0.454   -2.9562  -4.9021   3.1606
 POV  C33   C  CH2    0  -0.410   -4.3427  -2.5505   2.2509
 POV  C34   C  CH2    0  -0.438   -4.9285  -1.3887   1.4585
 POV  C35   C  CH2    0  -0.406   -6.2154  -0.8237   2.0430
 POV  C36   C  CH2    0  -0.415   -6.7835   0.3122   1.2013
 POV  C37   C  CH2    0  -0.412   -8.0965   0.8758   1.7295
 POV  C38   C  CH2    0  -0.411   -8.6403   2.0044   0.8623
 POV  C39   C  CH2    0  -0.412   -9.9830   2.5515   1.3301
 POV  H29   H  H      0   0.225   12.1074  -1.0015   0.8600
 POV  H1    H  HCH2   0   0.237    0.8129  -6.6665  -0.8419
 POV  H1A   H  HCH2   0   0.234   -0.8648  -6.4639  -0.3575
 POV  H2    H  HCH1   0   0.274    0.9641  -6.9489   1.4498
 POV  H3    H  HCH2   0   0.251   -1.2916  -6.5984   2.0637
 POV  H3A   H  HCH2   0   0.259   -0.2642  -5.6656   3.1586
 POV  H310  H  HCH2   0   0.205  -10.5698   3.3069  -0.5937
 POV  H31A  H  HCH2   0   0.206   -9.7746   4.4886   0.4217
 POV  H210  H  H      0   0.226   13.2717   0.6035  -0.3694
 POV  H11   H  HCH2   0   0.263   -3.6656  -4.6354  -2.8527
 POV  H11A  H  HCH2   0   0.238   -2.5084  -3.7677  -3.8286
 POV  H211  H  HCH2   0   0.227   11.9090   2.2128  -1.7087
 POV  H21A  H  HCH2   0   0.228   10.6433   2.2158  -0.4984
 POV  H311  H  HCH2   0   0.206  -12.5924   3.4000   0.8792
 POV  H31B  H  HCH2   0   0.206  -11.8016   4.5902   1.8905
 POV  H12   H  HCH2   0   0.293   -4.2247  -2.6041  -1.5736
 POV  H12A  H  HCH2   0   0.308   -4.6054  -2.5892  -3.2897
 POV  H22   H  HCH2   0   0.274    2.9971  -2.9530   0.6336
 POV  H212  H  HCH2   0   0.215   12.2365   3.2154   1.1535
 POV  H22A  H  HCH2   0   0.270    3.3958  -3.5011   2.2369
 POV  H21B  H  HCH2   0   0.213   13.4996   3.2103  -0.0577
 POV  H32   H  HCH2   0   0.270   -2.3193  -2.2788   1.5276
 POV  H312  H  HCH2   0   0.206  -11.6345   6.1424  -0.0658
 POV  H32A  H  HCH2   0   0.273   -3.2735  -3.3687   0.5625
 POV  H31C  H  HCH2   0   0.205  -12.4142   4.9499  -1.0810
 POV  H13   H  HCH3   0   0.293   -3.0299  -1.4120  -4.8162
 POV  H13A  H  HCH3   0   0.296   -2.0613  -0.0935  -4.1295
 POV  H13B  H  HCH3   0   0.298   -1.5001  -1.7668  -3.9613
 POV  H23   H  HCH2   0   0.225    5.4391  -4.6718   1.3163
 POV  H213  H  HCH2   0   0.209   12.1211   4.7359  -1.4955
 POV  H23A  H  HCH2   0   0.225    5.0377  -4.0866  -0.2850
 POV  H21C  H  HCH2   0   0.209   10.8669   4.7459  -0.2746
 POV  H33   H  HCH2   0   0.227   -5.0819  -3.3524   2.3208
 POV  H313  H  HCH2   0   0.206  -14.4597   5.0609   0.3618
 POV  H33A  H  HCH2   0   0.228   -4.1319  -2.2287   3.2742
 POV  H31D  H  HCH2   0   0.206  -13.6815   6.2618   1.3699
 POV  H14   H  HCH3   0   0.279   -4.7995  -0.3165  -1.7970
 POV  H14A  H  HCH3   0   0.298   -3.7627   0.7833  -2.7305
 POV  H14B  H  HCH3   0   0.299   -4.8457  -0.3484  -3.5721
 POV  H24   H  HCH2   0   0.213    5.2048  -1.7262   0.5409
 POV  H214  H  HCH2   0   0.207   12.4846   5.7283   1.3715
 POV  H24A  H  HCH2   0   0.212    5.6091  -2.3160   2.1376
 POV  H21D  H  HCH2   0   0.207   13.7290   5.7304   0.1419
 POV  H34   H  HCH2   0   0.217   -4.1837  -0.5884   1.3821
 POV  H314  H  HCH2   0   0.205  -13.4879   7.7910  -0.6065
 POV  H34A  H  HCH2   0   0.206   -5.1283  -1.7221   0.4324
 POV  H31E  H  HCH2   0   0.205  -14.2665   6.5889  -1.6115
 POV  H15   H  HCH3   0   0.311   -1.3882  -1.6476  -1.5605
 POV  H15A  H  HCH3   0   0.290   -1.8118   0.0705  -1.7095
 POV  H15B  H  HCH3   0   0.267   -2.7657  -0.9764  -0.6494
 POV  H25   H  HCH2   0   0.210    7.6506  -3.4367   1.1931
 POV  H215  H  HCH2   0   0.206   12.3390   7.2746  -1.2594
 POV  H25A  H  HCH2   0   0.210    7.2504  -2.8093  -0.3910
 POV  H21E  H  HCH2   0   0.206   11.0972   7.2727  -0.0263
 POV  H35   H  HCH2   0   0.211   -6.9586  -1.6238   2.1255
 POV  H315  H  HCH2   0   0.210  -16.3164   6.7243  -0.1778
 POV  H35A  H  HCH2   0   0.213   -6.0307  -0.4697   3.0627
 POV  H31F  H  HCH2   0   0.209  -15.5374   7.9321   0.8183
 POV  H26   H  HCH2   0   0.210    7.4088  -0.4669   0.5186
 POV  H216  H  HCH2   0   0.206   12.7251   8.2440   1.6124
 POV  H26A  H  HCH2   0   0.209    7.8426  -1.1176   2.0838
 POV  H21F  H  HCH2   0   0.206   13.9642   8.2486   0.3775
 POV  H36   H  HCH2   0   0.209   -6.0421   1.1160   1.1326
 POV  H316  H  HCH3   0   0.225  -17.0359   9.0213  -0.8520
 POV  H36A  H  HCH2   0   0.207   -6.9371  -0.0444   0.1760
 POV  H31G  H  HCH3   0   0.215  -15.3625   9.4621  -1.1809
 POV  H31H  H  HCH3   0   0.215  -16.1616   8.2445  -2.1690
 POV  H27   H  HCH2   0   0.212    9.8651  -2.2086   1.0353
 POV  H217  H  HCH2   0   0.210   12.5742   9.8013  -1.0094
 POV  H27A  H  HCH2   0   0.216    9.4418  -1.4736  -0.4959
 POV  H21G  H  HCH2   0   0.210   11.3373   9.7973   0.2259
 POV  H37   H  HCH2   0   0.207   -8.8386   0.0719   1.7875
 POV  H37A  H  HCH2   0   0.208   -7.9573   1.2361   2.7547
 POV  H28   H  HCH2   0   0.229    9.6180   0.8043   0.5859
 POV  H218  H  HCH3   0   0.216   12.9630  10.8004   1.8653
 POV  H28A  H  HCH2   0   0.228   10.0832   0.0258   2.0821
 POV  H21H  H  HCH3   0   0.216   14.2079  10.8050   0.6213
 POV  H21J  H  HCH3   0   0.226   12.7814  11.8224   0.4423
 POV  H38   H  HCH2   0   0.207   -7.9080   2.8187   0.8296
 POV  H38A  H  HCH2   0   0.205   -8.7391   1.6476  -0.1693
 POV  H39   H  HCH2   0   0.206   -9.8937   2.9156   2.3596
 POV  H39A  H  HCH2   0   0.206  -10.7166   1.7382   1.3585
 POV  C21   C  C      0   0.616    2.7087  -5.0220   0.9251

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
 POV  N     C12   single  1.508  0.020  1.508
 POV  N     C13   single  1.489  0.020  1.489
 POV  N     C14   single  1.490  0.020  1.490
 POV  N     C15   single  1.491  0.020  1.491
 POV  P     O11   single  1.626  0.020  1.626
 POV  P     O12   single  1.657  0.020  1.657
 POV  P     O13   deloc   1.499  0.020  1.499
 POV  P     O14   deloc   1.496  0.020  1.496
 POV  C1    C2    single  1.533  0.020  1.533
 POV  C1    O11   single  1.410  0.020  1.410
 POV  C1    H1    single  0.970  0.020  1.090
 POV  C1    H1A   single  0.970  0.020  1.090
 POV  C2    C3    single  1.511  0.020  1.511
 POV  C2    O21   single  1.428  0.020  1.428
 POV  C2    H2    single  0.970  0.020  1.090
 POV  C3    O31   single  1.422  0.020  1.422
 POV  C3    H3    single  0.970  0.020  1.090
 POV  C3    H3A   single  0.970  0.020  1.090
 POV  C210  C211  single  1.497  0.020  1.497
 POV  C210  C29   double  1.333  0.020  1.333
 POV  C210  H210  single  0.930  0.020  1.080
 POV  C310  C311  single  1.523  0.020  1.523
 POV  C310  C39   single  1.524  0.020  1.524
 POV  C310  H310  single  0.970  0.020  1.090
 POV  C310  H31A  single  0.970  0.020  1.090
 POV  C11   C12   single  1.513  0.020  1.513
 POV  C11   O12   single  1.408  0.020  1.408
 POV  C11   H11   single  0.970  0.020  1.090
 POV  C11   H11A  single  0.970  0.020  1.090
 POV  C211  C212  single  1.530  0.020  1.530
 POV  C211  H211  single  0.970  0.020  1.090
 POV  C211  H21A  single  0.970  0.020  1.090
 POV  C311  C312  single  1.524  0.020  1.524
 POV  C311  H311  single  0.970  0.020  1.090
 POV  C311  H31B  single  0.970  0.020  1.090
 POV  C12   H12   single  0.970  0.020  1.090
 POV  C12   H12A  single  0.970  0.020  1.090
 POV  C212  C213  single  1.523  0.020  1.523
 POV  C212  H212  single  0.970  0.020  1.090
 POV  C212  H21B  single  0.970  0.020  1.090
 POV  C312  C313  single  1.523  0.020  1.523
 POV  C312  H312  single  0.970  0.020  1.090
 POV  C312  H31C  single  0.970  0.020  1.090
 POV  C13   H13   single  0.970  0.020  1.090
 POV  C13   H13A  single  0.970  0.020  1.090
 POV  C13   H13B  single  0.970  0.020  1.090
 POV  C213  C214  single  1.523  0.020  1.523
 POV  C213  H213  single  0.970  0.020  1.090
 POV  C213  H21C  single  0.970  0.020  1.090
 POV  C313  C314  single  1.524  0.020  1.524
 POV  C313  H313  single  0.970  0.020  1.090
 POV  C313  H31D  single  0.970  0.020  1.090
 POV  C14   H14   single  0.970  0.020  1.090
 POV  C14   H14A  single  0.970  0.020  1.090
 POV  C14   H14B  single  0.970  0.020  1.090
 POV  C214  C215  single  1.524  0.020  1.524
 POV  C214  H214  single  0.970  0.020  1.090
 POV  C214  H21D  single  0.970  0.020  1.090
 POV  C314  C315  single  1.524  0.020  1.524
 POV  C314  H314  single  0.970  0.020  1.090
 POV  C314  H31E  single  0.970  0.020  1.090
 POV  C15   H15   single  0.970  0.020  1.090
 POV  C15   H15A  single  0.970  0.020  1.090
 POV  C15   H15B  single  0.970  0.020  1.090
 POV  C215  C216  single  1.523  0.020  1.523
 POV  C215  H215  single  0.970  0.020  1.090
 POV  C215  H21E  single  0.970  0.020  1.090
 POV  C315  C316  single  1.522  0.020  1.522
 POV  C315  H315  single  0.970  0.020  1.090
 POV  C315  H31F  single  0.970  0.020  1.090
 POV  C216  C217  single  1.524  0.020  1.524
 POV  C216  H216  single  0.970  0.020  1.090
 POV  C216  H21F  single  0.970  0.020  1.090
 POV  C316  H316  single  0.970  0.020  1.090
 POV  C316  H31G  single  0.970  0.020  1.090
 POV  C316  H31H  single  0.970  0.020  1.090
 POV  C217  C218  single  1.522  0.020  1.522
 POV  C217  H217  single  0.970  0.020  1.090
 POV  C217  H21G  single  0.970  0.020  1.090
 POV  C218  H218  single  0.970  0.020  1.090
 POV  C218  H21H  single  0.970  0.020  1.090
 POV  C218  H21J  single  0.970  0.020  1.090
 POV  C21   O21   single  1.330  0.020  1.330
 POV  C21   C22   single  1.504  0.020  1.504
 POV  C21   O22   double  1.205  0.020  1.205
 POV  C22   C23   single  1.520  0.020  1.520
 POV  C22   H22   single  0.970  0.020  1.090
 POV  C22   H22A  single  0.970  0.020  1.090
 POV  C23   C24   single  1.523  0.020  1.523
 POV  C23   H23   single  0.970  0.020  1.090
 POV  C23   H23A  single  0.970  0.020  1.090
 POV  C24   C25   single  1.523  0.020  1.523
 POV  C24   H24   single  0.970  0.020  1.090
 POV  C24   H24A  single  0.970  0.020  1.090
 POV  C25   C26   single  1.523  0.020  1.523
 POV  C25   H25   single  0.970  0.020  1.090
 POV  C25   H25A  single  0.970  0.020  1.090
 POV  C26   C27   single  1.523  0.020  1.523
 POV  C26   H26   single  0.970  0.020  1.090
 POV  C26   H26A  single  0.970  0.020  1.090
 POV  C27   C28   single  1.529  0.020  1.529
 POV  C27   H27   single  0.970  0.020  1.090
 POV  C27   H27A  single  0.970  0.020  1.090
 POV  C28   C29   single  1.497  0.020  1.497
 POV  C28   H28   single  0.970  0.020  1.090
 POV  C28   H28A  single  0.970  0.020  1.090
 POV  C29   H29   single  0.930  0.020  1.080
 POV  C31   O31   single  1.327  0.020  1.327
 POV  C31   C32   single  1.502  0.020  1.502
 POV  C31   O32   double  1.206  0.020  1.206
 POV  C32   C33   single  1.518  0.020  1.518
 POV  C32   H32   single  0.970  0.020  1.090
 POV  C32   H32A  single  0.970  0.020  1.090
 POV  C33   C34   single  1.523  0.020  1.523
 POV  C33   H33   single  0.970  0.020  1.090
 POV  C33   H33A  single  0.970  0.020  1.090
 POV  C34   C35   single  1.522  0.020  1.522
 POV  C34   H34   single  0.970  0.020  1.090
 POV  C34   H34A  single  0.970  0.020  1.090
 POV  C35   C36   single  1.524  0.020  1.524
 POV  C35   H35   single  0.970  0.020  1.090
 POV  C35   H35A  single  0.970  0.020  1.090
 POV  C36   C37   single  1.523  0.020  1.523
 POV  C36   H36   single  0.970  0.020  1.090
 POV  C36   H36A  single  0.970  0.020  1.090
 POV  C37   C38   single  1.524  0.020  1.524
 POV  C37   H37   single  0.970  0.020  1.090
 POV  C37   H37A  single  0.970  0.020  1.090
 POV  C38   C39   single  1.524  0.020  1.524
 POV  C38   H38   single  0.970  0.020  1.090
 POV  C38   H38A  single  0.970  0.020  1.090
 POV  C39   H39   single  0.970  0.020  1.090
 POV  C39   H39A  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
 POV  C15   N     C14   108.02  3.000
 POV  C15   N     C13   109.35  3.000
 POV  C14   N     C13   108.80  3.000
 POV  C15   N     C12   112.10  3.000
 POV  C14   N     C12   107.13  3.000
 POV  C13   N     C12   111.32  3.000
 POV  O14   P     O13   121.11  3.000
 POV  O14   P     O12   108.97  3.000
 POV  O13   P     O12   108.24  3.000
 POV  O14   P     O11   111.36  3.000
 POV  O13   P     O11   106.92  3.000
 POV  O12   P     O11    97.67  3.000
 POV  H1A   C1    H1    107.03  3.000
 POV  H1A   C1    O11   112.31  3.000
 POV  H1    C1    O11   110.44  3.000
 POV  H1A   C1    C2    108.16  3.000
 POV  H1    C1    C2    109.61  3.000
 POV  O11   C1    C2    109.22  3.000
 POV  H2    C2    O21   110.35  3.000
 POV  H2    C2    C3    106.44  3.000
 POV  O21   C2    C3    106.48  3.000
 POV  H2    C2    C1    108.18  3.000
 POV  O21   C2    C1    111.68  3.000
 POV  C3    C2    C1    113.58  3.000
 POV  H3A   C3    H3    107.97  3.000
 POV  H3A   C3    O31   110.89  3.000
 POV  H3    C3    O31   110.77  3.000
 POV  H3A   C3    C2    110.56  3.000
 POV  H3    C3    C2    108.44  3.000
 POV  O31   C3    C2    108.20  3.000
 POV  H210  C210  C29   117.40  3.000
 POV  H210  C210  C211  114.89  3.000
 POV  C29   C210  C211  127.67  3.000
 POV  H31A  C310  H310  105.91  3.000
 POV  H31A  C310  C39   109.22  3.000
 POV  H310  C310  C39   109.11  3.000
 POV  H31A  C310  C311  109.30  3.000
 POV  H310  C310  C311  109.13  3.000
 POV  C39   C310  C311  113.87  3.000
 POV  H11A  C11   H11   105.74  3.000
 POV  H11A  C11   O12   113.11  3.000
 POV  H11   C11   O12   109.76  3.000
 POV  H11A  C11   C12   110.14  3.000
 POV  H11   C11   C12   104.68  3.000
 POV  O12   C11   C12   112.84  3.000
 POV  C1    O11   P     120.62  3.000
 POV  H21A  C211  H211  106.35  3.000
 POV  H21A  C211  C212  109.28  3.000
 POV  H211  C211  C212  108.69  3.000
 POV  H21A  C211  C210  111.30  3.000
 POV  H211  C211  C210  109.33  3.000
 POV  C212  C211  C210  111.71  3.000
 POV  H31B  C311  H311  106.04  3.000
 POV  H31B  C311  C312  109.47  3.000
 POV  H311  C311  C312  109.37  3.000
 POV  H31B  C311  C310  109.54  3.000
 POV  H311  C311  C310  109.39  3.000
 POV  C312  C311  C310  112.81  3.000
 POV  H12A  C12   H12   107.42  3.000
 POV  H12A  C12   C11   107.32  3.000
 POV  H12   C12   C11   111.03  3.000
 POV  H12A  C12   N     106.06  3.000
 POV  H12   C12   N     106.46  3.000
 POV  C11   C12   N     118.03  3.000
 POV  C11   O12   P     117.51  3.000
 POV  H21B  C212  H212  106.08  3.000
 POV  H21B  C212  C213  109.41  3.000
 POV  H212  C212  C213  109.47  3.000
 POV  H21B  C212  C211  109.37  3.000
 POV  H212  C212  C211  109.03  3.000
 POV  C213  C212  C211  113.23  3.000
 POV  H31C  C312  H312  105.92  3.000
 POV  H31C  C312  C313  109.20  3.000
 POV  H312  C312  C313  109.29  3.000
 POV  H31C  C312  C311  109.18  3.000
 POV  H312  C312  C311  109.25  3.000
 POV  C313  C312  C311  113.71  3.000
 POV  H13B  C13   H13A  109.31  3.000
 POV  H13B  C13   H13   110.67  3.000
 POV  H13A  C13   H13   109.37  3.000
 POV  H13B  C13   N     109.65  3.000
 POV  H13A  C13   N     108.55  3.000
 POV  H13   C13   N     109.25  3.000
 POV  H21C  C213  H213  106.02  3.000
 POV  H21C  C213  C214  109.41  3.000
 POV  H213  C213  C214  109.45  3.000
 POV  H21C  C213  C212  109.35  3.000
 POV  H213  C213  C212  109.48  3.000
 POV  C214  C213  C212  112.90  3.000
 POV  H31D  C313  H313  106.02  3.000
 POV  H31D  C313  C314  109.43  3.000
 POV  H313  C313  C314  109.34  3.000
 POV  H31D  C313  C312  109.44  3.000
 POV  H313  C313  C312  109.38  3.000
 POV  C314  C313  C312  112.99  3.000
 POV  H14B  C14   H14A  109.85  3.000
 POV  H14B  C14   H14   109.52  3.000
 POV  H14A  C14   H14   109.57  3.000
 POV  H14B  C14   N     109.45  3.000
 POV  H14A  C14   N     109.11  3.000
 POV  H14   C14   N     109.34  3.000
 POV  H21D  C214  H214  105.93  3.000
 POV  H21D  C214  C215  109.31  3.000
 POV  H214  C214  C215  109.26  3.000
 POV  H21D  C214  C213  109.27  3.000
 POV  H214  C214  C213  109.28  3.000
 POV  C215  C214  C213  113.51  3.000
 POV  H31E  C314  H314  105.93  3.000
 POV  H31E  C314  C315  109.24  3.000
 POV  H314  C314  C315  109.23  3.000
 POV  H31E  C314  C313  109.27  3.000
 POV  H314  C314  C313  109.33  3.000
 POV  C315  C314  C313  113.56  3.000
 POV  H15B  C15   H15A  108.95  3.000
 POV  H15B  C15   H15   110.53  3.000
 POV  H15A  C15   H15   109.86  3.000
 POV  H15B  C15   N     108.84  3.000
 POV  H15A  C15   N     108.28  3.000
 POV  H15   C15   N     110.33  3.000
 POV  H21E  C215  H215  105.98  3.000
 POV  H21E  C215  C216  109.37  3.000
 POV  H215  C215  C216  109.37  3.000
 POV  H21E  C215  C214  109.35  3.000
 POV  H215  C215  C214  109.39  3.000
 POV  C216  C215  C214  113.14  3.000
 POV  H31F  C315  H315  106.04  3.000
 POV  H31F  C315  C316  109.65  3.000
 POV  H315  C315  C316  109.50  3.000
 POV  H31F  C315  C314  109.31  3.000
 POV  H315  C315  C314  109.32  3.000
 POV  C316  C315  C314  112.79  3.000
 POV  H21F  C216  H216  105.91  3.000
 POV  H21F  C216  C217  109.28  3.000
 POV  H216  C216  C217  109.26  3.000
 POV  H21F  C216  C215  109.32  3.000
 POV  H216  C216  C215  109.33  3.000
 POV  C217  C216  C215  113.46  3.000
 POV  H31H  C316  H31G  107.41  3.000
 POV  H31H  C316  H316  107.61  3.000
 POV  H31G  C316  H316  107.63  3.000
 POV  H31H  C316  C315  111.08  3.000
 POV  H31G  C316  C315  111.24  3.000
 POV  H316  C316  C315  111.67  3.000
 POV  H21G  C217  H217  106.00  3.000
 POV  H21G  C217  C218  109.60  3.000
 POV  H217  C217  C218  109.61  3.000
 POV  H21G  C217  C216  109.26  3.000
 POV  H217  C217  C216  109.27  3.000
 POV  C218  C217  C216  112.88  3.000
 POV  H21J  C218  H21H  107.63  3.000
 POV  H21J  C218  H218  107.63  3.000
 POV  H21H  C218  H218  107.42  3.000
 POV  H21J  C218  C217  111.65  3.000
 POV  H21H  C218  C217  111.15  3.000
 POV  H218  C218  C217  111.16  3.000
 POV  C21   O21   C2    119.46  3.000
 POV  H22A  C22   H22   105.31  3.000
 POV  H22A  C22   C23   110.66  3.000
 POV  H22   C22   C23   110.26  3.000
 POV  H22A  C22   C21   108.59  3.000
 POV  H22   C22   C21   107.45  3.000
 POV  C23   C22   C21   114.15  3.000
 POV  H23A  C23   H23   106.45  3.000
 POV  H23A  C23   C24   109.48  3.000
 POV  H23   C23   C24   109.40  3.000
 POV  H23A  C23   C22   109.94  3.000
 POV  H23   C23   C22   109.87  3.000
 POV  C24   C23   C22   111.56  3.000
 POV  H24A  C24   H24   105.96  3.000
 POV  H24A  C24   C25   109.32  3.000
 POV  H24   C24   C25   109.34  3.000
 POV  H24A  C24   C23   109.37  3.000
 POV  H24   C24   C23   109.49  3.000
 POV  C25   C24   C23   113.11  3.000
 POV  H25A  C25   H25   106.03  3.000
 POV  H25A  C25   C26   109.52  3.000
 POV  H25   C25   C26   109.30  3.000
 POV  H25A  C25   C24   109.37  3.000
 POV  H25   C25   C24   109.41  3.000
 POV  C26   C25   C24   112.98  3.000
 POV  H26A  C26   H26   105.96  3.000
 POV  H26A  C26   C27   109.38  3.000
 POV  H26   C26   C27   109.30  3.000
 POV  H26A  C26   C25   109.24  3.000
 POV  H26   C26   C25   109.43  3.000
 POV  C27   C26   C25   113.28  3.000
 POV  H27A  C27   H27   106.11  3.000
 POV  H27A  C27   C28   109.42  3.000
 POV  H27   C27   C28   109.19  3.000
 POV  H27A  C27   C26   109.56  3.000
 POV  H27   C27   C26   109.50  3.000
 POV  C28   C27   C26   112.84  3.000
 POV  H28A  C28   H28   106.12  3.000
 POV  H28A  C28   C29   109.21  3.000
 POV  H28   C28   C29   111.18  3.000
 POV  H28A  C28   C27   108.36  3.000
 POV  H28   C28   C27   109.57  3.000
 POV  C29   C28   C27   112.18  3.000
 POV  H29   C29   C28   114.84  3.000
 POV  H29   C29   C210  117.37  3.000
 POV  C28   C29   C210  127.79  3.000
 POV  O32   C31   C32   125.74  3.000
 POV  O32   C31   O31   123.58  3.000
 POV  C32   C31   O31   110.66  3.000
 POV  C31   O31   C3    118.73  3.000
 POV  H32A  C32   H32   105.36  3.000
 POV  H32A  C32   C33   110.39  3.000
 POV  H32   C32   C33   110.96  3.000
 POV  H32A  C32   C31   106.23  3.000
 POV  H32   C32   C31   108.55  3.000
 POV  C33   C32   C31   114.83  3.000
 POV  H33A  C33   H33   106.65  3.000
 POV  H33A  C33   C34   109.66  3.000
 POV  H33   C33   C34   109.44  3.000
 POV  H33A  C33   C32   110.04  3.000
 POV  H33   C33   C32   110.05  3.000
 POV  C34   C33   C32   110.90  3.000
 POV  H34A  C34   H34   106.29  3.000
 POV  H34A  C34   C35   108.53  3.000
 POV  H34   C34   C35   109.29  3.000
 POV  H34A  C34   C33   108.95  3.000
 POV  H34   C34   C33   109.39  3.000
 POV  C35   C34   C33   114.11  3.000
 POV  H35A  C35   H35   106.29  3.000
 POV  H35A  C35   C36   109.65  3.000
 POV  H35   C35   C36   109.46  3.000
 POV  H35A  C35   C34   109.57  3.000
 POV  H35   C35   C34   109.36  3.000
 POV  C36   C35   C34   112.32  3.000
 POV  H36A  C36   H36   105.95  3.000
 POV  H36A  C36   C37   108.90  3.000
 POV  H36   C36   C37   109.48  3.000
 POV  H36A  C36   C35   109.05  3.000
 POV  H36   C36   C35   109.22  3.000
 POV  C37   C36   C35   113.93  3.000
 POV  H37A  C37   H37   106.13  3.000
 POV  H37A  C37   C38   109.54  3.000
 POV  H37   C37   C38   109.38  3.000
 POV  H37A  C37   C36   109.67  3.000
 POV  H37   C37   C36   109.31  3.000
 POV  C38   C37   C36   112.60  3.000
 POV  H38A  C38   H38   105.91  3.000
 POV  H38A  C38   C39   109.05  3.000
 POV  H38   C38   C39   109.34  3.000
 POV  H38A  C38   C37   109.08  3.000
 POV  H38   C38   C37   109.21  3.000
 POV  C39   C38   C37   113.94  3.000
 POV  H39A  C39   H39   106.07  3.000
 POV  H39A  C39   C38   109.37  3.000
 POV  H39   C39   C38   109.64  3.000
 POV  H39A  C39   C310  109.37  3.000
 POV  H39   C39   C310  109.50  3.000
 POV  C38   C39   C310  112.67  3.000
 POV  O22   C21   C22   125.44  3.000
 POV  O22   C21   O21   123.53  3.000
 POV  C22   C21   O21   111.03  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
 POV  Var_01  C28   C29   C210  C211     2.80   0.0  2
 POV  Var_02  O12   C11   C12   N       71.02  30.0  2
 POV  Var_03  C2    C1    O11   P     -170.02  30.0  2
 POV  Var_04  C12   C11   O12   P     -133.19  30.0  2
 POV  Var_05  O12   P     O11   C1      89.85  30.0  2
 POV  Var_06  C22   C21   O21   C2     173.46  30.0  2
 POV  Var_07  C32   C31   O31   C3    -172.61  30.0  1
 POV  Var_08  C213  C212  C211  C210   178.75  30.0  3
 POV  Var_09  C27   C28   C29   C210   127.48  30.0  1
 POV  Var_10  C313  C312  C311  C310   179.43  30.0  3
 POV  Var_11  C37   C38   C39   C310  -179.61  30.0  1
 POV  Var_12  C13   N     C12   C11     49.16  30.0  3
 POV  Var_13  O11   P     O12   C11   -174.58  30.0  2
 POV  Var_14  C214  C213  C212  C211  -179.82  30.0  3
 POV  Var_15  C38   C39   C310  C311   178.64  30.0  3
 POV  Var_16  C314  C313  C312  C311  -179.51  30.0  3
 POV  Var_17  C29   C210  C211  C212   112.25  30.0  1
 POV  Var_18  C215  C214  C213  C212  -179.30  30.0  3
 POV  Var_19  C39   C310  C311  C312  -179.51  30.0  1
 POV  Var_20  C315  C314  C313  C312   180.00  30.0  3
 POV  Var_21  C216  C215  C214  C213  -179.89  30.0  3
 POV  Var_22  C316  C315  C314  C313  -179.53  30.0  3
 POV  Var_23  C217  C216  C215  C214  -179.83  30.0  3
 POV  Var_24  C218  C217  C216  C215  -179.94  30.0  3
 POV  Var_25  C24   C23   C22   C21   -179.60  30.0  3
 POV  Var_26  C23   C22   C21   O21    172.41  30.0  3
 POV  Var_27  C25   C24   C23   C22   -179.90  30.0  3
 POV  Var_28  C26   C25   C24   C23   -178.48  30.0  3
 POV  Var_29  C27   C26   C25   C24   -178.57  30.0  3
 POV  Var_30  C28   C27   C26   C25   -176.75  30.0  3
 POV  Var_31  C29   C28   C27   C26   -179.42  30.0  3
 POV  Var_32  C34   C33   C32   C31   -177.13  30.0  3
 POV  Var_33  C33   C32   C31   O31   -172.78  30.0  3
 POV  Var_34  C35   C34   C33   C32    179.29  30.0  3
 POV  Var_35  C36   C35   C34   C33   -178.60  30.0  3
 POV  Var_36  C37   C36   C35   C34    178.16  30.0  3
 POV  Var_37  C38   C37   C36   C35   -179.73  30.0  3
 POV  Var_38  C39   C38   C37   C36    177.56  30.0  3
 POV  Var_39  H13   C13   N     C12     51.44  30.0  3
 POV  Var_40  H14   C14   N     C12     56.06  30.0  3
 POV  Var_41  H15   C15   N     C12     63.25  30.0  3
 POV  Var_42  H316  C316  C315  C314  -179.42  30.0  3
 POV  Var_43  H218  C218  C217  C216   -59.77  30.0  3
 POV  Var_44  H3    C3    O31   C31     50.16  30.0  1

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
 POV  chir_01  C2  C1  C3  O21  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
 POV  plan-1  C210  0.020
 POV  plan-1  C211  0.020
 POV  plan-1  C28   0.020
 POV  plan-1  C29   0.020
 POV  plan-1  H29   0.020
 POV  plan-1  H210  0.020
 POV  plan-2  O21   0.020
 POV  plan-2  C22   0.020
 POV  plan-2  O22   0.020
 POV  plan-2  C21   0.020
 POV  plan-3  C31   0.020
 POV  plan-3  O31   0.020
 POV  plan-3  C32   0.020
 POV  plan-3  O32   0.020

