# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 18:48:21 2020
#   Inital geometry file: a 306 line input string
#   Ligand name: (2R)-3-(dodecanoyloxy)-2-(pentacosanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C
#
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
 PC6  PC6  '(2R)-3-(dodecanoyloxy)-2-(pentacosanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate'  ligand  145  55  .  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_PC6
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
 PC6  OP2   O  O      0  -0.773   -8.6152  -4.0988   0.1117
 PC6  P     P  P      0   1.358   -7.1462  -4.3364   0.3145
 PC6  OP3   O  OP    -1  -0.787   -6.6661  -5.7068   0.6777
 PC6  OP4   O  O2     0  -0.609   -6.5632  -3.2247   1.3836
 PC6  CE1   C  CH2    0  -0.188   -6.9156  -3.3849   2.7382
 PC6  CE2   C  CH2    0  -0.341   -7.3818  -2.0936   3.3728
 PC6  NM3   N  NT     1  -0.378   -8.7272  -1.5545   2.9574
 PC6  CM3   C  CH3    0  -0.569   -9.7841  -2.6011   3.0483
 PC6  CM2   C  CH3    0  -0.548   -9.0651  -0.4456   3.8945
 PC6  CM1   C  CH3    0  -0.567   -8.7032  -1.0092   1.5703
 PC6  OP1   O  O2     0  -0.597   -6.2826  -3.7316  -0.9316
 PC6  C39   C  CH2    0  -0.175   -6.2156  -4.4910  -2.1171
 PC6  C38   C  CH1    0  -0.052   -5.7170  -3.6257  -3.2655
 PC6  C40   C  CH2    0  -0.199   -6.7279  -2.6545  -3.8284
 PC6  O40   O  O2     0  -0.444   -7.1558  -1.7589  -2.8089
 PC6  C26   C  C      0   0.619   -8.1044  -0.8822  -3.1129
 PC6  O26   O  O      0  -0.456   -8.5722  -0.7657  -4.2185
 PC6  C27   C  CH2    0  -0.595   -8.5278  -0.0986  -1.9018
 PC6  C28   C  CH2    0  -0.412   -9.4005   1.1072  -2.2084
 PC6  C29   C  CH2    0  -0.424   -9.8513   1.8096  -0.9340
 PC6  C30   C  CH2    0  -0.410  -10.7238   3.0297  -1.1986
 PC6  C31   C  CH2    0  -0.412  -11.2070   3.7054   0.0782
 PC6  C32   C  CH2    0  -0.412  -12.0711   4.9337  -0.1795
 PC6  C33   C  CH2    0  -0.411  -12.5698   5.5964   1.0983
 PC6  C34   C  CH2    0  -0.411  -13.4303   6.8280   0.8438
 PC6  C35   C  CH2    0  -0.406  -13.9331   7.4847   2.1229
 PC6  C36   C  CH2    0  -0.418  -14.7995   8.7133   1.8727
 PC6  C37   C  CH3    0  -0.662  -15.2899   9.3630   3.1593
 PC6  O38   O  O2     0  -0.466   -4.5695  -2.8658  -2.8768
 PC6  C1    C  C      0   0.614   -3.3805  -3.4634  -2.8324
 PC6  O1    O  O      0  -0.449   -3.2047  -4.6175  -3.1311
 PC6  C2    C  CH2    0  -0.585   -2.3100  -2.5129  -2.3721
 PC6  C3    C  CH2    0  -0.418   -0.9355  -3.1510  -2.2539
 PC6  C4    C  CH2    0  -0.415    0.1132  -2.1544  -1.7766
 PC6  C5    C  CH2    0  -0.412    1.5007  -2.7696  -1.6456
 PC6  C6    C  CH2    0  -0.411    2.5514  -1.7748  -1.1692
 PC6  C7    C  CH2    0  -0.412    3.9461  -2.3766  -1.0477
 PC6  C8    C  CH2    0  -0.411    4.9890  -1.3709  -0.5767
 PC6  C9    C  CH2    0  -0.412    6.3973  -1.9460  -0.4850
 PC6  C10   C  CH2    0  -0.411    7.4258  -0.9189  -0.0291
 PC6  C11   C  CH2    0  -0.412    8.8558  -1.4457  -0.0010
 PC6  C12   C  CH2    0  -0.410    9.8620  -0.3851   0.4285
 PC6  C13   C  CH2    0  -0.412   11.3156  -0.8326   0.3327
 PC6  C14   C  CH2    0  -0.411   12.2940   0.2627   0.7405
 PC6  C15   C  CH2    0  -0.412   13.7551  -0.0953   0.5008
 PC6  C16   C  CH2    0  -0.411   14.7117   1.0246   0.8920
 PC6  C17   C  CH2    0  -0.412   16.1716   0.7148   0.5872
 PC6  C18   C  CH2    0  -0.411   17.1145   1.8505   0.9652
 PC6  C19   C  CH2    0  -0.412   18.5739   1.5632   0.6367
 PC6  C20   C  CH2    0  -0.411   19.5081   2.7092   1.0049
 PC6  C21   C  CH2    0  -0.411   20.9677   2.4326   0.6682
 PC6  C22   C  CH2    0  -0.411   21.8970   3.5850   1.0290
 PC6  C23   C  CH2    0  -0.406   23.3565   3.3121   0.6897
 PC6  C24   C  CH2    0  -0.418   24.2856   4.4669   1.0440
 PC6  C25   C  CH3    0  -0.663   25.7413   4.1811   0.7023
 PC6  HE11  H  HCH2   0   0.237   -7.6525  -4.1774   2.8996
 PC6  HE12  H  HCH2   0   0.264   -6.0331  -3.6797   3.3139
 PC6  HE21  H  HCH2   0   0.302   -7.4439  -2.2640   4.4481
 PC6  HE22  H  HCH2   0   0.305   -6.6597  -1.2951   3.2019
 PC6  HM31  H  HCH3   0   0.292   -9.7372  -3.0768   4.0248
 PC6  HM32  H  HCH3   0   0.296  -10.7527  -2.1246   2.9233
 PC6  HM33  H  HCH3   0   0.296   -9.6397  -3.3332   2.2591
 PC6  HM21  H  HCH3   0   0.295   -8.2821   0.3070   3.8580
 PC6  HM22  H  HCH3   0   0.293  -10.0113  -0.0038   3.5938
 PC6  HM23  H  HCH3   0   0.295   -9.1504  -0.8405   4.9033
 PC6  HM11  H  HCH3   0   0.310   -8.5645  -1.8185   0.8623
 PC6  HM12  H  HCH3   0   0.280   -9.6576  -0.5232   1.3807
 PC6  HM13  H  HCH3   0   0.285   -7.9007  -0.2811   1.4832
 PC6  H391  H  HCH2   0   0.229   -7.1913  -4.8979  -2.4101
 PC6  H392  H  HCH2   0   0.237   -5.5406  -5.3411  -1.9894
 PC6  H38   H  HCH1   0   0.273   -5.4666  -4.3014  -4.0897
 PC6  H401  H  HCH2   0   0.257   -6.2861  -2.1036  -4.6628
 PC6  H402  H  HCH2   0   0.249   -7.5736  -3.2271  -4.2169
 PC6  H271  H  HCH2   0   0.273   -9.0673  -0.7976  -1.2529
 PC6  H272  H  HCH2   0   0.267   -7.6373   0.1997  -1.3420
 PC6  H281  H  HCH2   0   0.227   -8.8505   1.8114  -2.8388
 PC6  H282  H  HCH2   0   0.225  -10.2771   0.7948  -2.7815
 PC6  H291  H  HCH2   0   0.213  -10.4019   1.1000  -0.3056
 PC6  H292  H  HCH2   0   0.213   -8.9740   2.1135  -0.3521
 PC6  H301  H  HCH2   0   0.210  -10.1641   3.7512  -1.8036
 PC6  H302  H  HCH2   0   0.209  -11.5883   2.7326  -1.8025
 PC6  H311  H  HCH2   0   0.207  -11.7717   2.9829   0.6779
 PC6  H312  H  HCH2   0   0.207  -10.3428   3.9937   0.6872
 PC6  H321  H  HCH2   0   0.207  -11.5010   5.6614  -0.7677
 PC6  H322  H  HCH2   0   0.206  -12.9287   4.6492  -0.7997
 PC6  H331  H  HCH2   0   0.206  -13.1425   4.8686   1.6839
 PC6  H332  H  HCH2   0   0.206  -11.7127   5.8772   1.7208
 PC6  H341  H  HCH2   0   0.206  -12.8565   7.5579   0.2620
 PC6  H342  H  HCH2   0   0.205  -14.2855   6.5483   0.2181
 PC6  H351  H  HCH2   0   0.205  -14.5034   6.7532   2.7065
 PC6  H352  H  HCH2   0   0.205  -13.0780   7.7677   2.7473
 PC6  H361  H  HCH2   0   0.210  -14.2322   9.4427   1.2863
 PC6  H362  H  HCH2   0   0.209  -15.6570   8.4298   1.2544
 PC6  H371  H  HCH3   0   0.225  -15.9176  10.2317   2.9571
 PC6  H372  H  HCH3   0   0.215  -15.8766   8.6619   3.7558
 PC6  H373  H  HCH3   0   0.215  -14.4532   9.6977   3.7758
 PC6  H21   H  HCH2   0   0.272   -2.6220  -2.0898  -1.4120
 PC6  H22   H  HCH2   0   0.275   -2.2837  -1.6682  -3.0682
 PC6  H31   H  HCH2   0   0.224   -0.6327  -3.5610  -3.2210
 PC6  H32   H  HCH2   0   0.225   -0.9783  -3.9942  -1.5589
 PC6  H41   H  HCH2   0   0.212   -0.1927  -1.7388  -0.8103
 PC6  H42   H  HCH2   0   0.212    0.1558  -1.3086  -2.4714
 PC6  H51   H  HCH2   0   0.208    1.8062  -3.1847  -2.6124
 PC6  H52   H  HCH2   0   0.209    1.4587  -3.6156  -0.9509
 PC6  H61   H  HCH2   0   0.207    2.2475  -1.3643  -0.1999
 PC6  H62   H  HCH2   0   0.207    2.5847  -0.9254  -1.8607
 PC6  H71   H  HCH2   0   0.206    4.2499  -2.7862  -2.0174
 PC6  H72   H  HCH2   0   0.207    3.9177  -3.2251  -0.3551
 PC6  H81   H  HCH2   0   0.206    4.6937  -0.9748   0.4012
 PC6  H82   H  HCH2   0   0.205    4.9968  -0.5141  -1.2600
 PC6  H91   H  HCH2   0   0.205    6.6907  -2.3422  -1.4636
 PC6  H92   H  HCH2   0   0.206    6.4002  -2.7996   0.2018
 PC6  H101  H  HCH2   0   0.207    7.1532  -0.5495   0.9657
 PC6  H102  H  HCH2   0   0.204    7.3834  -0.0503  -0.6959
 PC6  H111  H  HCH2   0   0.205    9.1232  -1.8149  -0.9975
 PC6  H112  H  HCH2   0   0.207    8.9185  -2.3089   0.6705
 PC6  H121  H  HCH2   0   0.207    9.6424  -0.0684   1.4541
 PC6  H122  H  HCH2   0   0.204    9.7279   0.5043  -0.1973
 PC6  H131  H  HCH2   0   0.205   11.5279  -1.1421  -0.6969
 PC6  H132  H  HCH2   0   0.207   11.4753  -1.7191   0.9561
 PC6  H141  H  HCH2   0   0.207   12.1459   0.5083   1.7979
 PC6  H142  H  HCH2   0   0.204   12.0556   1.1762   0.1839
 PC6  H151  H  HCH2   0   0.205   13.8962  -0.3381  -0.5585
 PC6  H152  H  HCH2   0   0.206   14.0116  -1.0046   1.0559
 PC6  H161  H  HCH2   0   0.206   14.6006   1.2410   1.9604
 PC6  H162  H  HCH2   0   0.205   14.4215   1.9422   0.3676
 PC6  H171  H  HCH2   0   0.205   16.2789   0.4953  -0.4810
 PC6  H172  H  HCH2   0   0.206   16.4719  -0.1978   1.1143
 PC6  H181  H  HCH2   0   0.206   17.0179   2.0614   2.0361
 PC6  H182  H  HCH2   0   0.205   16.8008   2.7650   0.4490
 PC6  H191  H  HCH2   0   0.206   18.6688   1.3479  -0.4336
 PC6  H192  H  HCH2   0   0.206   18.8934   0.6530   1.1567
 PC6  H201  H  HCH2   0   0.206   19.4167   2.9220   2.0759
 PC6  H202  H  HCH2   0   0.206   19.1830   3.6195   0.4883
 PC6  H211  H  HCH2   0   0.206   21.0582   2.2155  -0.4021
 PC6  H212  H  HCH2   0   0.206   21.2960   1.5256   1.1883
 PC6  H221  H  HCH2   0   0.206   21.8075   3.8016   2.0994
 PC6  H222  H  HCH2   0   0.206   21.5666   4.4917   0.5096
 PC6  H231  H  HCH2   0   0.205   23.4459   3.0915  -0.3800
 PC6  H232  H  HCH2   0   0.205   23.6891   2.4078   1.2121
 PC6  H241  H  HCH2   0   0.210   24.1965   4.6876   2.1124
 PC6  H242  H  HCH2   0   0.210   23.9547   5.3698   0.5210
 PC6  H251  H  HCH3   0   0.226   26.3880   5.0203   0.9612
 PC6  H252  H  HCH3   0   0.215   26.1066   3.3049   1.2415
 PC6  H253  H  HCH3   0   0.215   25.8647   3.9845  -0.3645

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
 PC6  OP2  P     deloc   1.502  0.020  1.502
 PC6  P    OP3   deloc   1.497  0.020  1.497
 PC6  P    OP4   single  1.649  0.020  1.649
 PC6  P    OP1   single  1.632  0.020  1.632
 PC6  OP4  CE1   single  1.409  0.020  1.409
 PC6  CE1  CE2   single  1.512  0.020  1.512
 PC6  CE1  HE11  single  0.970  0.020  1.090
 PC6  CE1  HE12  single  0.970  0.020  1.090
 PC6  CE2  NM3   single  1.508  0.020  1.508
 PC6  CE2  HE21  single  0.970  0.020  1.090
 PC6  CE2  HE22  single  0.970  0.020  1.090
 PC6  NM3  CM3   single  1.490  0.020  1.490
 PC6  NM3  CM2   single  1.491  0.020  1.491
 PC6  NM3  CM1   single  1.491  0.020  1.491
 PC6  CM3  HM31  single  0.970  0.020  1.090
 PC6  CM3  HM32  single  0.970  0.020  1.090
 PC6  CM3  HM33  single  0.970  0.020  1.090
 PC6  CM2  HM21  single  0.970  0.020  1.090
 PC6  CM2  HM22  single  0.970  0.020  1.090
 PC6  CM2  HM23  single  0.970  0.020  1.090
 PC6  CM1  HM11  single  0.970  0.020  1.090
 PC6  CM1  HM12  single  0.970  0.020  1.090
 PC6  CM1  HM13  single  0.970  0.020  1.090
 PC6  OP1  C39   single  1.409  0.020  1.409
 PC6  C39  C38   single  1.522  0.020  1.522
 PC6  C39  H391  single  0.970  0.020  1.090
 PC6  C39  H392  single  0.970  0.020  1.090
 PC6  C38  C40   single  1.511  0.020  1.511
 PC6  C38  O38   single  1.430  0.020  1.430
 PC6  C38  H38   single  0.970  0.020  1.090
 PC6  C40  O40   single  1.423  0.020  1.423
 PC6  C40  H401  single  0.970  0.020  1.090
 PC6  C40  H402  single  0.970  0.020  1.090
 PC6  O40  C26   single  1.327  0.020  1.327
 PC6  C26  O26   double  1.206  0.020  1.206
 PC6  C26  C27   single  1.503  0.020  1.503
 PC6  C27  C28   single  1.520  0.020  1.520
 PC6  C27  H271  single  0.970  0.020  1.090
 PC6  C27  H272  single  0.970  0.020  1.090
 PC6  C28  C29   single  1.523  0.020  1.523
 PC6  C28  H281  single  0.970  0.020  1.090
 PC6  C28  H282  single  0.970  0.020  1.090
 PC6  C29  C30   single  1.523  0.020  1.523
 PC6  C29  H291  single  0.970  0.020  1.090
 PC6  C29  H292  single  0.970  0.020  1.090
 PC6  C30  C31   single  1.523  0.020  1.523
 PC6  C30  H301  single  0.970  0.020  1.090
 PC6  C30  H302  single  0.970  0.020  1.090
 PC6  C31  C32   single  1.524  0.020  1.524
 PC6  C31  H311  single  0.970  0.020  1.090
 PC6  C31  H312  single  0.970  0.020  1.090
 PC6  C32  C33   single  1.523  0.020  1.523
 PC6  C32  H321  single  0.970  0.020  1.090
 PC6  C32  H322  single  0.970  0.020  1.090
 PC6  C33  C34   single  1.524  0.020  1.524
 PC6  C33  H331  single  0.970  0.020  1.090
 PC6  C33  H332  single  0.970  0.020  1.090
 PC6  C34  C35   single  1.523  0.020  1.523
 PC6  C34  H341  single  0.970  0.020  1.090
 PC6  C34  H342  single  0.970  0.020  1.090
 PC6  C35  C36   single  1.524  0.020  1.524
 PC6  C35  H351  single  0.970  0.020  1.090
 PC6  C35  H352  single  0.970  0.020  1.090
 PC6  C36  C37   single  1.522  0.020  1.522
 PC6  C36  H361  single  0.970  0.020  1.090
 PC6  C36  H362  single  0.970  0.020  1.090
 PC6  C37  H371  single  0.970  0.020  1.090
 PC6  C37  H372  single  0.970  0.020  1.090
 PC6  C37  H373  single  0.970  0.020  1.090
 PC6  O38  C1    single  1.332  0.020  1.332
 PC6  C1   O1    double  1.205  0.020  1.205
 PC6  C1   C2    single  1.504  0.020  1.504
 PC6  C2   C3    single  1.520  0.020  1.520
 PC6  C2   H21   single  0.970  0.020  1.090
 PC6  C2   H22   single  0.970  0.020  1.090
 PC6  C3   C4    single  1.523  0.020  1.523
 PC6  C3   H31   single  0.970  0.020  1.090
 PC6  C3   H32   single  0.970  0.020  1.090
 PC6  C4   C5    single  1.523  0.020  1.523
 PC6  C4   H41   single  0.970  0.020  1.090
 PC6  C4   H42   single  0.970  0.020  1.090
 PC6  C5   C6    single  1.523  0.020  1.523
 PC6  C5   H51   single  0.970  0.020  1.090
 PC6  C5   H52   single  0.970  0.020  1.090
 PC6  C6   C7    single  1.524  0.020  1.524
 PC6  C6   H61   single  0.970  0.020  1.090
 PC6  C6   H62   single  0.970  0.020  1.090
 PC6  C7   C8    single  1.523  0.020  1.523
 PC6  C7   H71   single  0.970  0.020  1.090
 PC6  C7   H72   single  0.970  0.020  1.090
 PC6  C8   C9    single  1.524  0.020  1.524
 PC6  C8   H81   single  0.970  0.020  1.090
 PC6  C8   H82   single  0.970  0.020  1.090
 PC6  C9   C10   single  1.523  0.020  1.523
 PC6  C9   H91   single  0.970  0.020  1.090
 PC6  C9   H92   single  0.970  0.020  1.090
 PC6  C10  C11   single  1.524  0.020  1.524
 PC6  C10  H101  single  0.970  0.020  1.090
 PC6  C10  H102  single  0.970  0.020  1.090
 PC6  C11  C12   single  1.524  0.020  1.524
 PC6  C11  H111  single  0.970  0.020  1.090
 PC6  C11  H112  single  0.970  0.020  1.090
 PC6  C12  C13   single  1.524  0.020  1.524
 PC6  C12  H121  single  0.970  0.020  1.090
 PC6  C12  H122  single  0.970  0.020  1.090
 PC6  C13  C14   single  1.524  0.020  1.524
 PC6  C13  H131  single  0.970  0.020  1.090
 PC6  C13  H132  single  0.970  0.020  1.090
 PC6  C14  C15   single  1.523  0.020  1.523
 PC6  C14  H141  single  0.970  0.020  1.090
 PC6  C14  H142  single  0.970  0.020  1.090
 PC6  C15  C16   single  1.524  0.020  1.524
 PC6  C15  H151  single  0.970  0.020  1.090
 PC6  C15  H152  single  0.970  0.020  1.090
 PC6  C16  C17   single  1.523  0.020  1.523
 PC6  C16  H161  single  0.970  0.020  1.090
 PC6  C16  H162  single  0.970  0.020  1.090
 PC6  C17  C18   single  1.524  0.020  1.524
 PC6  C17  H171  single  0.970  0.020  1.090
 PC6  C17  H172  single  0.970  0.020  1.090
 PC6  C18  C19   single  1.523  0.020  1.523
 PC6  C18  H181  single  0.970  0.020  1.090
 PC6  C18  H182  single  0.970  0.020  1.090
 PC6  C19  C20   single  1.524  0.020  1.524
 PC6  C19  H191  single  0.970  0.020  1.090
 PC6  C19  H192  single  0.970  0.020  1.090
 PC6  C20  C21   single  1.523  0.020  1.523
 PC6  C20  H201  single  0.970  0.020  1.090
 PC6  C20  H202  single  0.970  0.020  1.090
 PC6  C21  C22   single  1.524  0.020  1.524
 PC6  C21  H211  single  0.970  0.020  1.090
 PC6  C21  H212  single  0.970  0.020  1.090
 PC6  C22  C23   single  1.523  0.020  1.523
 PC6  C22  H221  single  0.970  0.020  1.090
 PC6  C22  H222  single  0.970  0.020  1.090
 PC6  C23  C24   single  1.524  0.020  1.524
 PC6  C23  H231  single  0.970  0.020  1.090
 PC6  C23  H232  single  0.970  0.020  1.090
 PC6  C24  C25   single  1.522  0.020  1.522
 PC6  C24  H241  single  0.970  0.020  1.090
 PC6  C24  H242  single  0.970  0.020  1.090
 PC6  C25  H251  single  0.970  0.020  1.090
 PC6  C25  H252  single  0.970  0.020  1.090
 PC6  C25  H253  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
 PC6  OP1   P    OP4    93.33  3.000
 PC6  OP1   P    OP3   110.78  3.000
 PC6  OP4   P    OP3   110.28  3.000
 PC6  OP1   P    OP2   110.84  3.000
 PC6  OP4   P    OP2   109.07  3.000
 PC6  OP3   P    OP2   119.43  3.000
 PC6  CE1   OP4  P     117.28  3.000
 PC6  HE12  CE1  HE11  105.70  3.000
 PC6  HE12  CE1  CE2   104.94  3.000
 PC6  HE11  CE1  CE2   110.42  3.000
 PC6  HE12  CE1  OP4   109.56  3.000
 PC6  HE11  CE1  OP4   113.12  3.000
 PC6  CE2   CE1  OP4   112.55  3.000
 PC6  HE22  CE2  HE21  107.87  3.000
 PC6  HE22  CE2  NM3   106.62  3.000
 PC6  HE21  CE2  NM3   106.07  3.000
 PC6  HE22  CE2  CE1   110.82  3.000
 PC6  HE21  CE2  CE1   107.33  3.000
 PC6  NM3   CE2  CE1   117.69  3.000
 PC6  CM1   NM3  CM2   108.45  3.000
 PC6  CM1   NM3  CM3   108.97  3.000
 PC6  CM2   NM3  CM3   108.87  3.000
 PC6  CM1   NM3  CE2   111.89  3.000
 PC6  CM2   NM3  CE2   107.16  3.000
 PC6  CM3   NM3  CE2   111.41  3.000
 PC6  HM33  CM3  HM32  109.29  3.000
 PC6  HM33  CM3  HM31  110.61  3.000
 PC6  HM32  CM3  HM31  109.49  3.000
 PC6  HM33  CM3  NM3   109.56  3.000
 PC6  HM32  CM3  NM3   108.49  3.000
 PC6  HM31  CM3  NM3   109.36  3.000
 PC6  HM23  CM2  HM22  109.65  3.000
 PC6  HM23  CM2  HM21  109.84  3.000
 PC6  HM22  CM2  HM21  109.66  3.000
 PC6  HM23  CM2  NM3   109.33  3.000
 PC6  HM22  CM2  NM3   109.02  3.000
 PC6  HM21  CM2  NM3   109.32  3.000
 PC6  HM13  CM1  HM12  109.55  3.000
 PC6  HM13  CM1  HM11  110.68  3.000
 PC6  HM12  CM1  HM11  109.39  3.000
 PC6  HM13  CM1  NM3   109.36  3.000
 PC6  HM12  CM1  NM3   108.15  3.000
 PC6  HM11  CM1  NM3   109.67  3.000
 PC6  C39   OP1  P     117.88  3.000
 PC6  H392  C39  H391  106.98  3.000
 PC6  H392  C39  C38   109.15  3.000
 PC6  H391  C39  C38   107.50  3.000
 PC6  H392  C39  OP1   110.49  3.000
 PC6  H391  C39  OP1   112.47  3.000
 PC6  C38   C39  OP1   110.11  3.000
 PC6  H38   C38  O38   110.43  3.000
 PC6  H38   C38  C40   105.62  3.000
 PC6  O38   C38  C40   107.25  3.000
 PC6  H38   C38  C39   106.99  3.000
 PC6  O38   C38  C39   111.10  3.000
 PC6  C40   C38  C39   115.30  3.000
 PC6  H402  C40  H401  107.79  3.000
 PC6  H402  C40  O40   110.60  3.000
 PC6  H401  C40  O40   110.57  3.000
 PC6  H402  C40  C38   108.27  3.000
 PC6  H401  C40  C38   109.75  3.000
 PC6  O40   C40  C38   109.81  3.000
 PC6  C26   O40  C40   117.82  3.000
 PC6  C27   C26  O26   125.37  3.000
 PC6  C27   C26  O40   111.17  3.000
 PC6  O26   C26  O40   123.44  3.000
 PC6  H272  C27  H271  105.77  3.000
 PC6  H272  C27  C28   110.77  3.000
 PC6  H271  C27  C28   110.06  3.000
 PC6  H272  C27  C26   108.98  3.000
 PC6  H271  C27  C26   106.45  3.000
 PC6  C28   C27  C26   114.38  3.000
 PC6  H282  C28  H281  106.57  3.000
 PC6  H282  C28  C29   109.45  3.000
 PC6  H281  C28  C29   109.52  3.000
 PC6  H282  C28  C27   109.85  3.000
 PC6  H281  C28  C27   109.79  3.000
 PC6  C29   C28  C27   111.53  3.000
 PC6  H292  C29  H291  106.09  3.000
 PC6  H292  C29  C30   109.19  3.000
 PC6  H291  C29  C30   109.29  3.000
 PC6  H292  C29  C28   109.59  3.000
 PC6  H291  C29  C28   109.25  3.000
 PC6  C30   C29  C28   113.18  3.000
 PC6  H302  C30  H301  106.10  3.000
 PC6  H302  C30  C31   109.39  3.000
 PC6  H301  C30  C31   109.45  3.000
 PC6  H302  C30  C29   109.30  3.000
 PC6  H301  C30  C29   109.32  3.000
 PC6  C31   C30  C29   113.05  3.000
 PC6  H312  C31  H311  106.01  3.000
 PC6  H312  C31  C32   109.22  3.000
 PC6  H311  C31  C32   109.38  3.000
 PC6  H312  C31  C30   109.41  3.000
 PC6  H311  C31  C30   109.25  3.000
 PC6  C32   C31  C30   113.31  3.000
 PC6  H322  C32  H321  106.01  3.000
 PC6  H322  C32  C33   109.36  3.000
 PC6  H321  C32  C33   109.37  3.000
 PC6  H322  C32  C31   109.28  3.000
 PC6  H321  C32  C31   109.33  3.000
 PC6  C33   C32  C31   113.23  3.000
 PC6  H332  C33  H331  105.98  3.000
 PC6  H332  C33  C34   109.23  3.000
 PC6  H331  C33  C34   109.32  3.000
 PC6  H332  C33  C32   109.39  3.000
 PC6  H331  C33  C32   109.30  3.000
 PC6  C34   C33  C32   113.35  3.000
 PC6  H342  C34  H341  106.00  3.000
 PC6  H342  C34  C35   109.38  3.000
 PC6  H341  C34  C35   109.36  3.000
 PC6  H342  C34  C33   109.26  3.000
 PC6  H341  C34  C33   109.35  3.000
 PC6  C35   C34  C33   113.24  3.000
 PC6  H352  C35  H351  105.96  3.000
 PC6  H352  C35  C36   109.20  3.000
 PC6  H351  C35  C36   109.25  3.000
 PC6  H352  C35  C34   109.40  3.000
 PC6  H351  C35  C34   109.34  3.000
 PC6  C36   C35  C34   113.41  3.000
 PC6  H362  C36  H361  106.02  3.000
 PC6  H362  C36  C37   109.60  3.000
 PC6  H361  C36  C37   109.59  3.000
 PC6  H362  C36  C35   109.22  3.000
 PC6  H361  C36  C35   109.31  3.000
 PC6  C37   C36  C35   112.86  3.000
 PC6  H373  C37  H372  107.47  3.000
 PC6  H373  C37  H371  107.55  3.000
 PC6  H372  C37  H371  107.67  3.000
 PC6  H373  C37  C36   111.16  3.000
 PC6  H372  C37  C36   111.15  3.000
 PC6  H371  C37  C36   111.64  3.000
 PC6  C1    O38  C38   119.15  3.000
 PC6  C2    C1   O1    125.27  3.000
 PC6  C2    C1   O38   111.24  3.000
 PC6  O1    C1   O38   123.49  3.000
 PC6  H22   C2   H21   105.44  3.000
 PC6  H22   C2   C3    110.58  3.000
 PC6  H21   C2   C3    110.60  3.000
 PC6  H22   C2   C1    108.07  3.000
 PC6  H21   C2   C1    108.05  3.000
 PC6  C3    C2   C1    113.72  3.000
 PC6  H32   C3   H31   106.49  3.000
 PC6  H32   C3   C4    109.41  3.000
 PC6  H31   C3   C4    109.38  3.000
 PC6  H32   C3   C2    109.74  3.000
 PC6  H31   C3   C2    109.82  3.000
 PC6  C4    C3   C2    111.85  3.000
 PC6  H42   C4   H41   106.11  3.000
 PC6  H42   C4   C5    109.32  3.000
 PC6  H41   C4   C5    109.37  3.000
 PC6  H42   C4   C3    109.46  3.000
 PC6  H41   C4   C3    109.42  3.000
 PC6  C5    C4   C3    112.94  3.000
 PC6  H52   C5   H51   106.12  3.000
 PC6  H52   C5   C6    109.42  3.000
 PC6  H51   C5   C6    109.33  3.000
 PC6  H52   C5   C4    109.35  3.000
 PC6  H51   C5   C4    109.34  3.000
 PC6  C6    C5   C4    113.04  3.000
 PC6  H62   C6   H61   106.04  3.000
 PC6  H62   C6   C7    109.19  3.000
 PC6  H61   C6   C7    109.35  3.000
 PC6  H62   C6   C5    109.25  3.000
 PC6  H61   C6   C5    109.27  3.000
 PC6  C7    C6   C5    113.47  3.000
 PC6  H72   C7   H71   106.09  3.000
 PC6  H72   C7   C8    109.49  3.000
 PC6  H71   C7   C8    109.31  3.000
 PC6  H72   C7   C6    109.42  3.000
 PC6  H71   C7   C6    109.32  3.000
 PC6  C8    C7   C6    112.98  3.000
 PC6  H82   C8   H81   106.01  3.000
 PC6  H82   C8   C9    109.02  3.000
 PC6  H81   C8   C9    109.38  3.000
 PC6  H82   C8   C7    109.16  3.000
 PC6  H81   C8   C7    109.27  3.000
 PC6  C9    C8   C7    113.71  3.000
 PC6  H92   C9   H91   106.11  3.000
 PC6  H92   C9   C10   109.63  3.000
 PC6  H91   C9   C10   109.28  3.000
 PC6  H92   C9   C8    109.53  3.000
 PC6  H91   C9   C8    109.28  3.000
 PC6  C10   C9   C8    112.80  3.000
 PC6  H102  C10  H101  106.00  3.000
 PC6  H102  C10  C11   108.75  3.000
 PC6  H101  C10  C11   109.47  3.000
 PC6  H102  C10  C9    109.04  3.000
 PC6  H101  C10  C9    109.33  3.000
 PC6  C11   C10  C9    113.95  3.000
 PC6  H112  C11  H111  106.14  3.000
 PC6  H112  C11  C12   109.74  3.000
 PC6  H111  C11  C12   109.25  3.000
 PC6  H112  C11  C10   109.71  3.000
 PC6  H111  C11  C10   109.19  3.000
 PC6  C12   C11  C10   112.59  3.000
 PC6  H122  C12  H121  105.99  3.000
 PC6  H122  C12  C13   108.61  3.000
 PC6  H121  C12  C13   109.57  3.000
 PC6  H122  C12  C11   108.85  3.000
 PC6  H121  C12  C11   109.43  3.000
 PC6  C13   C12  C11   114.06  3.000
 PC6  H132  C13  H131  106.13  3.000
 PC6  H132  C13  C14   109.61  3.000
 PC6  H131  C13  C14   109.26  3.000
 PC6  H132  C13  C12   109.93  3.000
 PC6  H131  C13  C12   109.07  3.000
 PC6  C14   C13  C12   112.61  3.000
 PC6  H142  C14  H141  105.89  3.000
 PC6  H142  C14  C15   108.94  3.000
 PC6  H141  C14  C15   109.53  3.000
 PC6  H142  C14  C13   108.87  3.000
 PC6  H141  C14  C13   109.42  3.000
 PC6  C15   C14  C13   113.87  3.000
 PC6  H152  C15  H151  106.00  3.000
 PC6  H152  C15  C16   109.44  3.000
 PC6  H151  C15  C16   109.28  3.000
 PC6  H152  C15  C14   109.87  3.000
 PC6  H151  C15  C14   109.13  3.000
 PC6  C16   C15  C14   112.89  3.000
 PC6  H162  C16  H161  105.92  3.000
 PC6  H162  C16  C17   109.17  3.000
 PC6  H161  C16  C17   109.42  3.000
 PC6  H162  C16  C15   109.04  3.000
 PC6  H161  C16  C15   109.38  3.000
 PC6  C17   C16  C15   113.63  3.000
 PC6  H172  C17  H171  105.98  3.000
 PC6  H172  C17  C18   109.38  3.000
 PC6  H171  C17  C18   109.30  3.000
 PC6  H172  C17  C16   109.62  3.000
 PC6  H171  C17  C16   109.25  3.000
 PC6  C18   C17  C16   113.07  3.000
 PC6  H182  C18  H181  105.93  3.000
 PC6  H182  C18  C19   109.27  3.000
 PC6  H181  C18  C19   109.36  3.000
 PC6  H182  C18  C17   109.14  3.000
 PC6  H181  C18  C17   109.35  3.000
 PC6  C19   C18  C17   113.50  3.000
 PC6  H192  C19  H191  105.97  3.000
 PC6  H192  C19  C20   109.34  3.000
 PC6  H191  C19  C20   109.31  3.000
 PC6  H192  C19  C18   109.49  3.000
 PC6  H191  C19  C18   109.31  3.000
 PC6  C20   C19  C18   113.17  3.000
 PC6  H202  C20  H201  105.94  3.000
 PC6  H202  C20  C21   109.33  3.000
 PC6  H201  C20  C21   109.34  3.000
 PC6  H202  C20  C19   109.21  3.000
 PC6  H201  C20  C19   109.33  3.000
 PC6  C21   C20  C19   113.42  3.000
 PC6  H212  C21  H211  105.95  3.000
 PC6  H212  C21  C22   109.32  3.000
 PC6  H211  C21  C22   109.31  3.000
 PC6  H212  C21  C20   109.42  3.000
 PC6  H211  C21  C20   109.33  3.000
 PC6  C22   C21  C20   113.25  3.000
 PC6  H222  C22  H221  105.95  3.000
 PC6  H222  C22  C23   109.36  3.000
 PC6  H221  C22  C23   109.34  3.000
 PC6  H222  C22  C21   109.25  3.000
 PC6  H221  C22  C21   109.33  3.000
 PC6  C23   C22  C21   113.34  3.000
 PC6  H232  C23  H231  105.93  3.000
 PC6  H232  C23  C24   109.23  3.000
 PC6  H231  C23  C24   109.26  3.000
 PC6  H232  C23  C22   109.42  3.000
 PC6  H231  C23  C22   109.37  3.000
 PC6  C24   C23  C22   113.37  3.000
 PC6  H242  C24  H241  105.99  3.000
 PC6  H242  C24  C25   109.67  3.000
 PC6  H241  C24  C25   109.56  3.000
 PC6  H242  C24  C23   109.25  3.000
 PC6  H241  C24  C23   109.27  3.000
 PC6  C25   C24  C23   112.86  3.000
 PC6  H253  C25  H252  107.48  3.000
 PC6  H253  C25  H251  107.67  3.000
 PC6  H252  C25  H251  107.57  3.000
 PC6  H253  C25  C24   111.18  3.000
 PC6  H252  C25  C24   111.08  3.000
 PC6  H251  C25  C24   111.67  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
 PC6  Var_01  CE2   CE1  OP4  P    -133.30  30.0  3
 PC6  Var_02  C38   C39  OP1  P     164.35  30.0  3
 PC6  Var_03  NM3   CE2  CE1  OP4    71.42  30.0  3
 PC6  Var_04  OP1   P    OP4  CE1  -173.67  30.0  1
 PC6  Var_05  CM3   NM3  CE2  CE1    50.44  30.0  3
 PC6  Var_06  O1    C1   O38  C38     1.61  30.0  3
 PC6  Var_07  O26   C26  O40  C40    -3.64  30.0  3
 PC6  Var_08  C28   C27  C26  O40   168.35  30.0  3
 PC6  Var_09  C29   C28  C27  C26   177.01  30.0  3
 PC6  Var_10  C30   C29  C28  C27   179.71  30.0  3
 PC6  Var_11  C31   C30  C29  C28   178.29  30.0  3
 PC6  Var_12  C32   C31  C30  C29   179.53  30.0  3
 PC6  Var_13  C33   C32  C31  C30   179.18  30.0  3
 PC6  Var_14  C34   C33  C32  C31   179.80  30.0  3
 PC6  Var_15  C35   C34  C33  C32   179.72  30.0  3
 PC6  Var_16  C36   C35  C34  C33  -179.74  30.0  3
 PC6  Var_17  C37   C36  C35  C34  -179.75  30.0  3
 PC6  Var_18  C3    C2   C1   O38   177.97  30.0  3
 PC6  Var_19  C4    C3   C2   C1   -179.63  30.0  3
 PC6  Var_20  C5    C4   C3   C2    179.84  30.0  3
 PC6  Var_21  C6    C5   C4   C3    179.97  30.0  3
 PC6  Var_22  C7    C6   C5   C4   -179.44  30.0  3
 PC6  Var_23  C8    C7   C6   C5    179.74  30.0  3
 PC6  Var_24  C9    C8   C7   C6   -178.46  30.0  3
 PC6  Var_25  C10   C9   C8   C7    179.28  30.0  3
 PC6  Var_26  C11   C10  C9   C8   -176.85  30.0  3
 PC6  Var_27  C12   C11  C10  C9    178.70  30.0  3
 PC6  Var_28  C13   C12  C11  C10  -174.11  30.0  3
 PC6  Var_29  C14   C13  C12  C11   178.73  30.0  3
 PC6  Var_30  C15   C14  C13  C12  -173.19  30.0  3
 PC6  Var_31  C16   C15  C14  C13   178.94  30.0  3
 PC6  Var_32  C17   C16  C15  C14  -176.78  30.0  3
 PC6  Var_33  C18   C17  C16  C15   179.19  30.0  3
 PC6  Var_34  C19   C18  C17  C16  -178.75  30.0  3
 PC6  Var_35  C20   C19  C18  C17   179.42  30.0  3
 PC6  Var_36  C21   C20  C19  C18  -179.52  30.0  3
 PC6  Var_37  C22   C21  C20  C19   179.59  30.0  3
 PC6  Var_38  C23   C22  C21  C20  -179.84  30.0  3
 PC6  Var_39  C24   C23  C22  C21   179.72  30.0  3
 PC6  Var_40  C25   C24  C23  C22   179.91  30.0  3
 PC6  Var_41  HM31  CM3  NM3  CE2    50.11  30.0  3
 PC6  Var_42  HM21  CM2  NM3  CE2    57.56  30.0  3
 PC6  Var_43  HM11  CM1  NM3  CE2    68.05  30.0  3
 PC6  Var_44  H401  C40  O40  C26    62.46  30.0  1
 PC6  Var_45  H371  C37  C36  C35  -179.28  30.0  3
 PC6  Var_46  H251  C25  C24  C23   179.86  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
 PC6  chir_01  C38  C39  C40  O38  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PC6  plan-1  O40  0.020
 PC6  plan-1  C26  0.020
 PC6  plan-1  O26  0.020
 PC6  plan-1  C27  0.020
 PC6  plan-2  O38  0.020
 PC6  plan-2  C1   0.020
 PC6  plan-2  O1   0.020
 PC6  plan-2  C2   0.020

