# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 21:34:14 2020
#   Inital geometry file: a 290 line input string
#   Ligand name: (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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
 6PL  6PL  '(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide'  ligand  136  52  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6PL
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
 6PL  C26   C  CH3    0  -0.663  -19.0054   6.7320   2.6232
 6PL  C25   C  CH2    0  -0.418  -18.2457   6.0428   1.4980
 6PL  C24   C  CH2    0  -0.406  -16.8589   5.5734   1.9204
 6PL  C23   C  CH2    0  -0.411  -16.0827   4.8934   0.7993
 6PL  C22   C  CH2    0  -0.411  -14.7008   4.4166   1.2289
 6PL  C21   C  CH2    0  -0.412  -13.9206   3.7390   0.1091
 6PL  C20   C  CH2    0  -0.412  -12.5411   3.2588   0.5425
 6PL  C19   C  CH2    0  -0.412  -11.7597   2.5814  -0.5766
 6PL  C18   C  CH2    0  -0.412  -10.3811   2.0989  -0.1430
 6PL  C17   C  CH2    0  -0.412   -9.6022   1.4218  -1.2639
 6PL  C16   C  CH2    0  -0.412   -8.2238   0.9357  -0.8344
 6PL  C15   C  CH2    0  -0.409   -7.4517   0.2583  -1.9596
 6PL  C14   C  CH2    0  -0.422   -6.0772  -0.2380  -1.5323
 6PL  C13   C  CH2    0  -0.411   -5.3179  -0.9276  -2.6588
 6PL  C12   C  CH2    0  -0.609   -3.9499  -1.4063  -2.2047
 6PL  C11   C  C      0   0.611   -3.1900  -2.1691  -3.2519
 6PL  O11   O  O      0  -0.459   -3.6086  -2.4630  -4.3449
 6PL  O3    O  O2     0  -0.440   -1.9845  -2.5129  -2.8163
 6PL  C3    C  CH2    0  -0.201   -1.1866  -3.3506  -3.6433
 6PL  C2    C  CH1    0  -0.043   -0.0636  -3.9541  -2.8318
 6PL  C1    C  CH2    0  -0.175   -0.5144  -4.8303  -1.6725
 6PL  O3P   O  O2     0  -0.599   -1.0018  -4.0379  -0.6142
 6PL  P     P  P      0   1.367   -2.1613  -4.6294   0.3686
 6PL  O1P   O  O      0  -0.765   -3.5147  -4.1073  -0.0195
 6PL  O2P   O  OP    -1  -0.782   -1.9639  -6.0989   0.5746
 6PL  O4P   O  O2     0  -0.611   -1.6262  -3.7855   1.6823
 6PL  C4    C  CH2    0  -0.182   -2.5022  -3.5363   2.7542
 6PL  C5    C  CH2    0  -0.341   -2.4285  -2.1028   3.2298
 6PL  N     N  NT     1  -0.378   -2.9881  -1.0370   2.3206
 6PL  C7    C  CH3    0  -0.577   -4.3768  -1.3664   1.8971
 6PL  C8    C  CH3    0  -0.547   -3.0107   0.2342   3.1000
 6PL  C6    C  CH3    0  -0.558   -2.1393  -0.8256   1.1111
 6PL  O2    O  O2     0  -0.463    0.7753  -2.8804  -2.3960
 6PL  C31   C  C      0   0.613    2.0547  -3.1286  -2.1305
 6PL  O31   O  O      0  -0.452    2.5492  -4.2256  -2.2042
 6PL  C32   C  CH2    0  -0.584    2.7911  -1.8724  -1.7501
 6PL  C33   C  CH2    0  -0.417    4.2525  -2.1105  -1.4079
 6PL  C34   C  CH2    0  -0.416    4.9999  -0.8160  -1.1121
 6PL  C35   C  CH2    0  -0.412    6.4590  -1.0633  -0.7515
 6PL  C36   C  CH2    0  -0.412    7.2662   0.2110  -0.5374
 6PL  C37   C  CH2    0  -0.412    8.7075  -0.0708  -0.1315
 6PL  C38   C  CH2    0  -0.412    9.5806   1.1748  -0.0427
 6PL  C39   C  CH2    0  -0.412   11.0034   0.8646   0.4056
 6PL  C40   C  CH2    0  -0.412   11.9381   2.0671   0.3689
 6PL  C41   C  CH2    0  -0.411   13.3531   1.7314   0.8237
 6PL  C42   C  CH2    0  -0.412   14.3243   2.9006   0.7196
 6PL  C43   C  CH2    0  -0.411   15.7343   2.5454   1.1747
 6PL  C44   C  CH2    0  -0.411   16.7257   3.6949   1.0440
 6PL  C45   C  CH2    0  -0.411   18.1310   3.3267   1.5034
 6PL  C46   C  CH2    0  -0.406   19.1328   4.4667   1.3702
 6PL  C47   C  CH2    0  -0.420   20.5342   4.0924   1.8374
 6PL  C48   C  CH3    0  -0.661   21.5308   5.2359   1.7071
 6PL  H261  H  HCH3   0   0.216  -18.4735   7.6209   2.9676
 6PL  H262  H  HCH3   0   0.226  -19.9998   7.0460   2.3040
 6PL  H263  H  HCH3   0   0.215  -19.1273   6.0694   3.4822
 6PL  H251  H  HCH2   0   0.210  -18.1526   6.7266   0.6488
 6PL  H252  H  HCH2   0   0.209  -18.8220   5.1861   1.1345
 6PL  H241  H  HCH2   0   0.205  -16.9531   4.8833   2.7661
 6PL  H242  H  HCH2   0   0.205  -16.2844   6.4298   2.2915
 6PL  H231  H  HCH2   0   0.206  -15.9821   5.5865  -0.0431
 6PL  H232  H  HCH2   0   0.206  -16.6597   4.0410   0.4233
 6PL  H221  H  HCH2   0   0.206  -14.8026   3.7219   2.0699
 6PL  H222  H  HCH2   0   0.206  -14.1249   5.2685   1.6077
 6PL  H211  H  HCH2   0   0.206  -13.8155   4.4345  -0.7309
 6PL  H212  H  HCH2   0   0.206  -14.4973   2.8887  -0.2720
 6PL  H201  H  HCH2   0   0.206  -12.6467   2.5630   1.3821
 6PL  H202  H  HCH2   0   0.206  -11.9645   4.1089   0.9243
 6PL  H191  H  HCH2   0   0.206  -11.6530   3.2776  -1.4157
 6PL  H192  H  HCH2   0   0.206  -12.3370   1.7321  -0.9592
 6PL  H181  H  HCH2   0   0.206  -10.4875   1.4023   0.6957
 6PL  H182  H  HCH2   0   0.206   -9.8030   2.9478   0.2394
 6PL  H171  H  HCH2   0   0.207   -9.4957   2.1189  -2.1022
 6PL  H172  H  HCH2   0   0.206  -10.1817   0.5741  -1.6467
 6PL  H161  H  HCH2   0   0.207   -8.3288   0.2377   0.0035
 6PL  H162  H  HCH2   0   0.207   -7.6418   1.7821  -0.4527
 6PL  H151  H  HCH2   0   0.210   -7.3408   0.9577  -2.7952
 6PL  H152  H  HCH2   0   0.209   -8.0363  -0.5847  -2.3444
 6PL  H141  H  HCH2   0   0.210   -6.1895  -0.9354  -0.6947
 6PL  H142  H  HCH2   0   0.211   -5.4878   0.6041  -1.1517
 6PL  H131  H  HCH2   0   0.223   -5.2126  -0.2388  -3.5015
 6PL  H132  H  HCH2   0   0.223   -5.9060  -1.7746  -3.0222
 6PL  H121  H  HCH2   0   0.287   -4.0332  -2.0732  -1.3408
 6PL  H122  H  HCH2   0   0.263   -3.3371  -0.5624  -1.8721
 6PL  H31   H  HCH2   0   0.255   -0.7789  -2.7772  -4.4804
 6PL  H32   H  HCH2   0   0.247   -1.7790  -4.1688  -4.0589
 6PL  H2    H  HCH1   0   0.268    0.4844  -4.6019  -3.5244
 6PL  H11   H  HCH2   0   0.227   -1.2625  -5.5251  -2.0695
 6PL  H12   H  HCH2   0   0.234    0.3269  -5.4376  -1.3292
 6PL  H41   H  HCH2   0   0.238   -3.5345  -3.8147   2.5284
 6PL  H42   H  HCH2   0   0.260   -2.2060  -4.1346   3.6215
 6PL  H51   H  HCH2   0   0.302   -2.9966  -2.0363   4.1580
 6PL  H52   H  HCH2   0   0.304   -1.3989  -1.8162   3.4439
 6PL  H71   H  HCH3   0   0.298   -4.9793  -1.5817   2.7760
 6PL  H72   H  HCH3   0   0.284   -4.7920  -0.5060   1.3788
 6PL  H73   H  HCH3   0   0.303   -4.3620  -2.2259   1.2320
 6PL  H81   H  HCH3   0   0.296   -2.0016   0.4726   3.4256
 6PL  H82   H  HCH3   0   0.293   -3.3893   1.0325   2.4672
 6PL  H83   H  HCH3   0   0.295   -3.6587   0.1156   3.9644
 6PL  H61   H  HCH3   0   0.307   -2.2102  -1.6779   0.4478
 6PL  H62   H  HCH3   0   0.280   -2.4960   0.0653   0.6003
 6PL  H63   H  HCH3   0   0.293   -1.1090  -0.6748   1.4206
 6PL  H321  H  HCH2   0   0.272    2.2667  -1.4037  -0.9114
 6PL  H322  H  HCH2   0   0.273    2.7011  -1.1663  -2.5823
 6PL  H331  H  HCH2   0   0.224    4.7455  -2.6253  -2.2370
 6PL  H332  H  HCH2   0   0.225    4.3251  -2.7777  -0.5449
 6PL  H341  H  HCH2   0   0.212    4.5067  -0.2800  -0.2939
 6PL  H342  H  HCH2   0   0.212    4.9443  -0.1570  -1.9853
 6PL  H351  H  HCH2   0   0.208    6.9302  -1.6533  -1.5455
 6PL  H352  H  HCH2   0   0.209    6.5070  -1.6819   0.1515
 6PL  H361  H  HCH2   0   0.207    6.7854   0.8292   0.2286
 6PL  H362  H  HCH2   0   0.206    7.2535   0.8046  -1.4583
 6PL  H371  H  HCH2   0   0.206    9.1550  -0.7661  -0.8504
 6PL  H372  H  HCH2   0   0.207    8.7138  -0.5919   0.8324
 6PL  H381  H  HCH2   0   0.207    9.1281   1.8973   0.6454
 6PL  H382  H  HCH2   0   0.205    9.6064   1.6654  -1.0222
 6PL  H391  H  HCH2   0   0.205   11.4158   0.0736  -0.2311
 6PL  H392  H  HCH2   0   0.207   10.9803   0.4504   1.4197
 6PL  H401  H  HCH2   0   0.207   11.5335   2.8701   0.9952
 6PL  H402  H  HCH2   0   0.205   11.9705   2.4669  -0.6507
 6PL  H411  H  HCH2   0   0.205   13.7331   0.8948   0.2262
 6PL  H412  H  HCH2   0   0.206   13.3252   1.3724   1.8584
 6PL  H421  H  HCH2   0   0.206   13.9511   3.7427   1.3134
 6PL  H422  H  HCH2   0   0.205   14.3559   3.2532  -0.3173
 6PL  H431  H  HCH2   0   0.206   16.0956   1.6891   0.5939
 6PL  H432  H  HCH2   0   0.206   15.7039   2.2098   2.2172
 6PL  H441  H  HCH2   0   0.206   16.3676   4.5539   1.6227
 6PL  H442  H  HCH2   0   0.206   16.7601   4.0275   0.0007
 6PL  H451  H  HCH2   0   0.206   18.4850   2.4637   0.9280
 6PL  H452  H  HCH2   0   0.206   18.0947   2.9972   2.5477
 6PL  H461  H  HCH2   0   0.205   18.7792   5.3315   1.9431
 6PL  H462  H  HCH2   0   0.205   19.1747   4.7944   0.3255
 6PL  H471  H  HCH2   0   0.210   20.8876   3.2301   1.2632
 6PL  H472  H  HCH2   0   0.210   20.4901   3.7627   2.8801
 6PL  H481  H  HCH3   0   0.225   22.5216   4.9473   2.0598
 6PL  H482  H  HCH3   0   0.215   21.6304   5.5569   0.6686
 6PL  H483  H  HCH3   0   0.215   21.2131   6.1038   2.2885

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
 6PL  C26  C25   single  1.523  0.020  1.523
 6PL  C26  H261  single  0.970  0.020  1.090
 6PL  C26  H262  single  0.970  0.020  1.090
 6PL  C26  H263  single  0.970  0.020  1.090
 6PL  C25  C24   single  1.524  0.020  1.524
 6PL  C25  H251  single  0.970  0.020  1.090
 6PL  C25  H252  single  0.970  0.020  1.090
 6PL  C24  C23   single  1.524  0.020  1.524
 6PL  C24  H241  single  0.970  0.020  1.090
 6PL  C24  H242  single  0.970  0.020  1.090
 6PL  C23  C22   single  1.524  0.020  1.524
 6PL  C23  H231  single  0.970  0.020  1.090
 6PL  C23  H232  single  0.970  0.020  1.090
 6PL  C22  C21   single  1.524  0.020  1.524
 6PL  C22  H221  single  0.970  0.020  1.090
 6PL  C22  H222  single  0.970  0.020  1.090
 6PL  C21  C20   single  1.524  0.020  1.524
 6PL  C21  H211  single  0.970  0.020  1.090
 6PL  C21  H212  single  0.970  0.020  1.090
 6PL  C20  C19   single  1.524  0.020  1.524
 6PL  C20  H201  single  0.970  0.020  1.090
 6PL  C20  H202  single  0.970  0.020  1.090
 6PL  C19  C18   single  1.524  0.020  1.524
 6PL  C19  H191  single  0.970  0.020  1.090
 6PL  C19  H192  single  0.970  0.020  1.090
 6PL  C18  C17   single  1.524  0.020  1.524
 6PL  C18  H181  single  0.970  0.020  1.090
 6PL  C18  H182  single  0.970  0.020  1.090
 6PL  C17  C16   single  1.523  0.020  1.523
 6PL  C17  H171  single  0.970  0.020  1.090
 6PL  C17  H172  single  0.970  0.020  1.090
 6PL  C16  C15   single  1.523  0.020  1.523
 6PL  C16  H161  single  0.970  0.020  1.090
 6PL  C16  H162  single  0.970  0.020  1.090
 6PL  C15  C14   single  1.523  0.020  1.523
 6PL  C15  H151  single  0.970  0.020  1.090
 6PL  C15  H152  single  0.970  0.020  1.090
 6PL  C14  C13   single  1.524  0.020  1.524
 6PL  C14  H141  single  0.970  0.020  1.090
 6PL  C14  H142  single  0.970  0.020  1.090
 6PL  C13  C12   single  1.519  0.020  1.519
 6PL  C13  H131  single  0.970  0.020  1.090
 6PL  C13  H132  single  0.970  0.020  1.090
 6PL  C12  C11   single  1.502  0.020  1.502
 6PL  C12  H121  single  0.970  0.020  1.090
 6PL  C12  H122  single  0.970  0.020  1.090
 6PL  C11  O11   double  1.207  0.020  1.207
 6PL  C11  O3    single  1.327  0.020  1.327
 6PL  O3   C3    single  1.422  0.020  1.422
 6PL  C3   C2    single  1.511  0.020  1.511
 6PL  C3   H31   single  0.970  0.020  1.090
 6PL  C3   H32   single  0.970  0.020  1.090
 6PL  C2   C1    single  1.521  0.020  1.521
 6PL  C2   O2    single  1.431  0.020  1.431
 6PL  C2   H2    single  0.970  0.020  1.090
 6PL  C1   O3P   single  1.409  0.020  1.409
 6PL  C1   H11   single  0.970  0.020  1.090
 6PL  C1   H12   single  0.970  0.020  1.090
 6PL  O3P  P     single  1.631  0.020  1.631
 6PL  P    O1P   deloc   1.502  0.020  1.502
 6PL  P    O2P   deloc   1.497  0.020  1.497
 6PL  P    O4P   single  1.651  0.020  1.651
 6PL  O4P  C4    single  1.407  0.020  1.407
 6PL  C4   C5    single  1.512  0.020  1.512
 6PL  C4   H41   single  0.970  0.020  1.090
 6PL  C4   H42   single  0.970  0.020  1.090
 6PL  C5   N     single  1.509  0.020  1.509
 6PL  C5   H51   single  0.970  0.020  1.090
 6PL  C5   H52   single  0.970  0.020  1.090
 6PL  N    C7    single  1.489  0.020  1.489
 6PL  N    C8    single  1.491  0.020  1.491
 6PL  N    C6    single  1.493  0.020  1.493
 6PL  C7   H71   single  0.970  0.020  1.090
 6PL  C7   H72   single  0.970  0.020  1.090
 6PL  C7   H73   single  0.970  0.020  1.090
 6PL  C8   H81   single  0.970  0.020  1.090
 6PL  C8   H82   single  0.970  0.020  1.090
 6PL  C8   H83   single  0.970  0.020  1.090
 6PL  C6   H61   single  0.970  0.020  1.090
 6PL  C6   H62   single  0.970  0.020  1.090
 6PL  C6   H63   single  0.970  0.020  1.090
 6PL  O2   C31   single  1.330  0.020  1.330
 6PL  C31  O31   double  1.206  0.020  1.206
 6PL  C31  C32   single  1.505  0.020  1.505
 6PL  C32  C33   single  1.520  0.020  1.520
 6PL  C32  H321  single  0.970  0.020  1.090
 6PL  C32  H322  single  0.970  0.020  1.090
 6PL  C33  C34   single  1.524  0.020  1.524
 6PL  C33  H331  single  0.970  0.020  1.090
 6PL  C33  H332  single  0.970  0.020  1.090
 6PL  C34  C35   single  1.523  0.020  1.523
 6PL  C34  H341  single  0.970  0.020  1.090
 6PL  C34  H342  single  0.970  0.020  1.090
 6PL  C35  C36   single  1.524  0.020  1.524
 6PL  C35  H351  single  0.970  0.020  1.090
 6PL  C35  H352  single  0.970  0.020  1.090
 6PL  C36  C37   single  1.524  0.020  1.524
 6PL  C36  H361  single  0.970  0.020  1.090
 6PL  C36  H362  single  0.970  0.020  1.090
 6PL  C37  C38   single  1.524  0.020  1.524
 6PL  C37  H371  single  0.970  0.020  1.090
 6PL  C37  H372  single  0.970  0.020  1.090
 6PL  C38  C39   single  1.524  0.020  1.524
 6PL  C38  H381  single  0.970  0.020  1.090
 6PL  C38  H382  single  0.970  0.020  1.090
 6PL  C39  C40   single  1.524  0.020  1.524
 6PL  C39  H391  single  0.970  0.020  1.090
 6PL  C39  H392  single  0.970  0.020  1.090
 6PL  C40  C41   single  1.524  0.020  1.524
 6PL  C40  H401  single  0.970  0.020  1.090
 6PL  C40  H402  single  0.970  0.020  1.090
 6PL  C41  C42   single  1.524  0.020  1.524
 6PL  C41  H411  single  0.970  0.020  1.090
 6PL  C41  H412  single  0.970  0.020  1.090
 6PL  C42  C43   single  1.524  0.020  1.524
 6PL  C42  H421  single  0.970  0.020  1.090
 6PL  C42  H422  single  0.970  0.020  1.090
 6PL  C43  C44   single  1.524  0.020  1.524
 6PL  C43  H431  single  0.970  0.020  1.090
 6PL  C43  H432  single  0.970  0.020  1.090
 6PL  C44  C45   single  1.524  0.020  1.524
 6PL  C44  H441  single  0.970  0.020  1.090
 6PL  C44  H442  single  0.970  0.020  1.090
 6PL  C45  C46   single  1.523  0.020  1.523
 6PL  C45  H451  single  0.970  0.020  1.090
 6PL  C45  H452  single  0.970  0.020  1.090
 6PL  C46  C47   single  1.524  0.020  1.524
 6PL  C46  H461  single  0.970  0.020  1.090
 6PL  C46  H462  single  0.970  0.020  1.090
 6PL  C47  C48   single  1.522  0.020  1.522
 6PL  C47  H471  single  0.970  0.020  1.090
 6PL  C47  H472  single  0.970  0.020  1.090
 6PL  C48  H481  single  0.970  0.020  1.090
 6PL  C48  H482  single  0.970  0.020  1.090
 6PL  C48  H483  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
 6PL  H263  C26  H262  107.65  3.000
 6PL  H263  C26  H261  107.48  3.000
 6PL  H262  C26  H261  107.59  3.000
 6PL  H263  C26  C25   111.25  3.000
 6PL  H262  C26  C25   111.65  3.000
 6PL  H261  C26  C25   111.02  3.000
 6PL  H252  C25  H251  106.03  3.000
 6PL  H252  C25  C24   109.28  3.000
 6PL  H251  C25  C24   109.28  3.000
 6PL  H252  C25  C26   109.70  3.000
 6PL  H251  C25  C26   109.45  3.000
 6PL  C24   C25  C26   112.87  3.000
 6PL  H242  C24  H241  106.02  3.000
 6PL  H242  C24  C23   109.32  3.000
 6PL  H241  C24  C23   109.31  3.000
 6PL  H242  C24  C25   109.28  3.000
 6PL  H241  C24  C25   109.25  3.000
 6PL  C23   C24  C25   113.40  3.000
 6PL  H232  C23  H231  106.06  3.000
 6PL  H232  C23  C22   109.32  3.000
 6PL  H231  C23  C22   109.36  3.000
 6PL  H232  C23  C24   109.36  3.000
 6PL  H231  C23  C24   109.28  3.000
 6PL  C22   C23  C24   113.22  3.000
 6PL  H222  C22  H221  106.04  3.000
 6PL  H222  C22  C21   109.31  3.000
 6PL  H221  C22  C21   109.26  3.000
 6PL  H222  C22  C23   109.32  3.000
 6PL  H221  C22  C23   109.30  3.000
 6PL  C21   C22  C23   113.35  3.000
 6PL  H212  C21  H211  106.05  3.000
 6PL  H212  C21  C20   109.32  3.000
 6PL  H211  C21  C20   109.35  3.000
 6PL  H212  C21  C22   109.33  3.000
 6PL  H211  C21  C22   109.29  3.000
 6PL  C20   C21  C22   113.25  3.000
 6PL  H202  C20  H201  106.05  3.000
 6PL  H202  C20  C19   109.32  3.000
 6PL  H201  C20  C19   109.27  3.000
 6PL  H202  C20  C21   109.33  3.000
 6PL  H201  C20  C21   109.32  3.000
 6PL  C19   C20  C21   113.30  3.000
 6PL  H192  C19  H191  106.04  3.000
 6PL  H192  C19  C18   109.30  3.000
 6PL  H191  C19  C18   109.33  3.000
 6PL  H192  C19  C20   109.32  3.000
 6PL  H191  C19  C20   109.27  3.000
 6PL  C18   C19  C20   113.32  3.000
 6PL  H182  C18  H181  106.06  3.000
 6PL  H182  C18  C17   109.35  3.000
 6PL  H181  C18  C17   109.29  3.000
 6PL  H182  C18  C19   109.35  3.000
 6PL  H181  C18  C19   109.35  3.000
 6PL  C17   C18  C19   113.20  3.000
 6PL  H172  C17  H171  106.04  3.000
 6PL  H172  C17  C16   109.27  3.000
 6PL  H171  C17  C16   109.31  3.000
 6PL  H172  C17  C18   109.30  3.000
 6PL  H171  C17  C18   109.26  3.000
 6PL  C16   C17  C18   113.39  3.000
 6PL  H162  C16  H161  106.06  3.000
 6PL  H162  C16  C15   109.36  3.000
 6PL  H161  C16  C15   109.28  3.000
 6PL  H162  C16  C17   109.41  3.000
 6PL  H161  C16  C17   109.40  3.000
 6PL  C15   C16  C17   113.09  3.000
 6PL  H152  C15  H151  106.11  3.000
 6PL  H152  C15  C14   109.23  3.000
 6PL  H151  C15  C14   109.32  3.000
 6PL  H152  C15  C16   109.34  3.000
 6PL  H151  C15  C16   109.32  3.000
 6PL  C14   C15  C16   113.27  3.000
 6PL  H142  C14  H141  106.18  3.000
 6PL  H142  C14  C13   109.66  3.000
 6PL  H141  C14  C13   109.16  3.000
 6PL  H142  C14  C15   109.42  3.000
 6PL  H141  C14  C15   109.24  3.000
 6PL  C13   C14  C15   112.95  3.000
 6PL  H132  C13  H131  106.48  3.000
 6PL  H132  C13  C12   109.86  3.000
 6PL  H131  C13  C12   110.01  3.000
 6PL  H132  C13  C14   109.17  3.000
 6PL  H131  C13  C14   109.43  3.000
 6PL  C12   C13  C14   111.74  3.000
 6PL  H122  C12  H121  105.81  3.000
 6PL  H122  C12  C11   108.67  3.000
 6PL  H121  C12  C11   106.23  3.000
 6PL  H122  C12  C13   110.61  3.000
 6PL  H121  C12  C13   111.07  3.000
 6PL  C11   C12  C13   114.03  3.000
 6PL  O3    C11  O11   123.32  3.000
 6PL  O3    C11  C12   111.24  3.000
 6PL  O11   C11  C12   125.43  3.000
 6PL  C3    O3   C11   118.12  3.000
 6PL  H32   C3   H31   107.68  3.000
 6PL  H32   C3   C2    107.94  3.000
 6PL  H31   C3   C2    110.08  3.000
 6PL  H32   C3   O3    110.99  3.000
 6PL  H31   C3   O3    110.21  3.000
 6PL  C2    C3   O3    109.87  3.000
 6PL  H2    C2   O2    110.07  3.000
 6PL  H2    C2   C1    106.83  3.000
 6PL  O2    C2   C1    111.96  3.000
 6PL  H2    C2   C3    105.57  3.000
 6PL  O2    C2   C3    107.44  3.000
 6PL  C1    C2   C3    114.77  3.000
 6PL  H12   C1   H11   106.69  3.000
 6PL  H12   C1   O3P   110.05  3.000
 6PL  H11   C1   O3P   113.12  3.000
 6PL  H12   C1   C2    109.35  3.000
 6PL  H11   C1   C2    106.95  3.000
 6PL  O3P   C1   C2    110.54  3.000
 6PL  P     O3P  C1    119.64  3.000
 6PL  O4P   P    O2P   110.47  3.000
 6PL  O4P   P    O1P   108.67  3.000
 6PL  O2P   P    O1P   119.71  3.000
 6PL  O4P   P    O3P    93.65  3.000
 6PL  O2P   P    O3P   110.20  3.000
 6PL  O1P   P    O3P   111.03  3.000
 6PL  C4    O4P  P     119.68  3.000
 6PL  H42   C4   H41   106.27  3.000
 6PL  H42   C4   C5    104.82  3.000
 6PL  H41   C4   C5    110.64  3.000
 6PL  H42   C4   O4P   109.78  3.000
 6PL  H41   C4   O4P   112.69  3.000
 6PL  C5    C4   O4P   112.16  3.000
 6PL  H52   C5   H51   108.00  3.000
 6PL  H52   C5   N     106.44  3.000
 6PL  H51   C5   N     106.06  3.000
 6PL  H52   C5   C4    110.92  3.000
 6PL  H51   C5   C4    107.46  3.000
 6PL  N     C5   C4    117.53  3.000
 6PL  C6    N    C8    108.14  3.000
 6PL  C6    N    C7    109.35  3.000
 6PL  C8    N    C7    108.86  3.000
 6PL  C6    N    C5    112.17  3.000
 6PL  C8    N    C5    107.03  3.000
 6PL  C7    N    C5    111.17  3.000
 6PL  H73   C7   H72   109.84  3.000
 6PL  H73   C7   H71   110.22  3.000
 6PL  H72   C7   H71   109.31  3.000
 6PL  H73   C7   N     109.66  3.000
 6PL  H72   C7   N     108.47  3.000
 6PL  H71   C7   N     109.31  3.000
 6PL  H83   C8   H82   109.60  3.000
 6PL  H83   C8   H81   109.84  3.000
 6PL  H82   C8   H81   109.68  3.000
 6PL  H83   C8   N     109.37  3.000
 6PL  H82   C8   N     109.09  3.000
 6PL  H81   C8   N     109.24  3.000
 6PL  H63   C6   H62   109.35  3.000
 6PL  H63   C6   H61   110.25  3.000
 6PL  H62   C6   H61   109.62  3.000
 6PL  H63   C6   N     109.16  3.000
 6PL  H62   C6   N     108.07  3.000
 6PL  H61   C6   N     110.35  3.000
 6PL  C31   O2   C2    119.00  3.000
 6PL  C32   C31  O31   125.05  3.000
 6PL  C32   C31  O2    111.43  3.000
 6PL  O31   C31  O2    123.52  3.000
 6PL  H322  C32  H321  105.48  3.000
 6PL  H322  C32  C33   110.55  3.000
 6PL  H321  C32  C33   110.81  3.000
 6PL  H322  C32  C31   107.81  3.000
 6PL  H321  C32  C31   108.47  3.000
 6PL  C33   C32  C31   113.37  3.000
 6PL  H332  C33  H331  106.34  3.000
 6PL  H332  C33  C34   109.43  3.000
 6PL  H331  C33  C34   109.03  3.000
 6PL  H332  C33  C32   109.71  3.000
 6PL  H331  C33  C32   109.67  3.000
 6PL  C34   C33  C32   112.47  3.000
 6PL  H342  C34  H341  106.15  3.000
 6PL  H342  C34  C35   109.58  3.000
 6PL  H341  C34  C35   109.51  3.000
 6PL  H342  C34  C33   109.36  3.000
 6PL  H341  C34  C33   109.87  3.000
 6PL  C35   C34  C33   112.20  3.000
 6PL  H352  C35  H351  105.93  3.000
 6PL  H352  C35  C36   109.46  3.000
 6PL  H351  C35  C36   108.92  3.000
 6PL  H352  C35  C34   109.19  3.000
 6PL  H351  C35  C34   109.14  3.000
 6PL  C36   C35  C34   113.89  3.000
 6PL  H362  C36  H361  106.07  3.000
 6PL  H362  C36  C37   109.58  3.000
 6PL  H361  C36  C37   109.47  3.000
 6PL  H362  C36  C35   109.20  3.000
 6PL  H361  C36  C35   109.73  3.000
 6PL  C37   C36  C35   112.58  3.000
 6PL  H372  C37  H371  105.84  3.000
 6PL  H372  C37  C38   109.52  3.000
 6PL  H371  C37  C38   108.84  3.000
 6PL  H372  C37  C36   109.13  3.000
 6PL  H371  C37  C36   109.20  3.000
 6PL  C38   C37  C36   113.98  3.000
 6PL  H382  C38  H381  106.02  3.000
 6PL  H382  C38  C39   109.40  3.000
 6PL  H381  C38  C39   109.58  3.000
 6PL  H382  C38  C37   109.11  3.000
 6PL  H381  C38  C37   109.82  3.000
 6PL  C39   C38  C37   112.69  3.000
 6PL  H392  C39  H391  105.83  3.000
 6PL  H392  C39  C40   109.49  3.000
 6PL  H391  C39  C40   108.96  3.000
 6PL  H392  C39  C38   109.24  3.000
 6PL  H391  C39  C38   109.11  3.000
 6PL  C40   C39  C38   113.90  3.000
 6PL  H402  C40  H401  105.98  3.000
 6PL  H402  C40  C41   109.31  3.000
 6PL  H401  C40  C41   109.50  3.000
 6PL  H402  C40  C39   109.18  3.000
 6PL  H401  C40  C39   109.76  3.000
 6PL  C41   C40  C39   112.87  3.000
 6PL  H412  C41  H411  105.88  3.000
 6PL  H412  C41  C42   109.40  3.000
 6PL  H411  C41  C42   109.12  3.000
 6PL  H412  C41  C40   109.29  3.000
 6PL  H411  C41  C40   109.12  3.000
 6PL  C42   C41  C40   113.73  3.000
 6PL  H422  C42  H421  105.98  3.000
 6PL  H422  C42  C43   109.33  3.000
 6PL  H421  C42  C43   109.42  3.000
 6PL  H422  C42  C41   109.27  3.000
 6PL  H421  C42  C41   109.61  3.000
 6PL  C43   C42  C41   112.99  3.000
 6PL  H432  C43  H431  105.90  3.000
 6PL  H432  C43  C44   109.32  3.000
 6PL  H431  C43  C44   109.24  3.000
 6PL  H432  C43  C42   109.27  3.000
 6PL  H431  C43  C42   109.20  3.000
 6PL  C44   C43  C42   113.62  3.000
 6PL  H442  C44  H441  105.97  3.000
 6PL  H442  C44  C45   109.36  3.000
 6PL  H441  C44  C45   109.36  3.000
 6PL  H442  C44  C43   109.34  3.000
 6PL  H441  C44  C43   109.48  3.000
 6PL  C45   C44  C43   113.08  3.000
 6PL  H452  C45  H451  105.92  3.000
 6PL  H452  C45  C46   109.28  3.000
 6PL  H451  C45  C46   109.32  3.000
 6PL  H452  C45  C44   109.24  3.000
 6PL  H451  C45  C44   109.27  3.000
 6PL  C46   C45  C44   113.54  3.000
 6PL  H462  C46  H461  105.94  3.000
 6PL  H462  C46  C47   109.31  3.000
 6PL  H461  C46  C47   109.28  3.000
 6PL  H462  C46  C45   109.41  3.000
 6PL  H461  C46  C45   109.43  3.000
 6PL  C47   C46  C45   113.21  3.000
 6PL  H472  C47  H471  105.99  3.000
 6PL  H472  C47  C48   109.53  3.000
 6PL  H471  C47  C48   109.60  3.000
 6PL  H472  C47  C46   109.21  3.000
 6PL  H471  C47  C46   109.24  3.000
 6PL  C48   C47  C46   113.03  3.000
 6PL  H483  C48  H482  107.42  3.000
 6PL  H483  C48  H481  107.60  3.000
 6PL  H482  C48  H481  107.62  3.000
 6PL  H483  C48  C47   111.16  3.000
 6PL  H482  C48  C47   111.23  3.000
 6PL  H481  C48  C47   111.61  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
 6PL  Var_01  C23   C24  C25  C26  -179.46  30.0  3
 6PL  Var_02  C22   C23  C24  C25  -179.57  30.0  3
 6PL  Var_03  C21   C22  C23  C24  -179.86  30.0  3
 6PL  Var_04  C20   C21  C22  C23  -179.80  30.0  3
 6PL  Var_05  C19   C20  C21  C22  -179.98  30.0  3
 6PL  Var_06  C18   C19  C20  C21  -179.90  30.0  3
 6PL  Var_07  C17   C18  C19  C20   179.99  30.0  3
 6PL  Var_08  C16   C17  C18  C19  -179.91  30.0  3
 6PL  Var_09  C15   C16  C17  C18   179.93  30.0  3
 6PL  Var_10  C14   C15  C16  C17  -179.59  30.0  3
 6PL  Var_11  C13   C14  C15  C16   179.36  30.0  3
 6PL  Var_12  C12   C13  C14  C15   179.77  30.0  3
 6PL  Var_13  C11   C12  C13  C14   176.43  30.0  3
 6PL  Var_14  O11   C11  C12  C13    -3.76  30.0  3
 6PL  Var_15  C2    C3   O3   C11  -163.31  30.0  3
 6PL  Var_16  O31   C31  O2   C2     -1.93  30.0  3
 6PL  Var_17  O1P   P    O3P  C1    -99.63  30.0  3
 6PL  Var_18  C5    C4   O4P  P    -134.51  30.0  3
 6PL  Var_19  N     C5   C4   O4P    70.26  30.0  3
 6PL  Var_20  C7    N    C5   C4     51.78  30.0  3
 6PL  Var_21  C33   C32  C31  O2    178.75  30.0  3
 6PL  Var_22  C34   C33  C32  C31   176.36  30.0  3
 6PL  Var_23  C35   C34  C33  C32   179.22  30.0  3
 6PL  Var_24  C36   C35  C34  C33   176.20  30.0  3
 6PL  Var_25  C37   C36  C35  C34   178.02  30.0  3
 6PL  Var_26  C38   C37  C36  C35   174.29  30.0  3
 6PL  Var_27  C39   C38  C37  C36   178.27  30.0  3
 6PL  Var_28  C40   C39  C38  C37   174.15  30.0  3
 6PL  Var_29  C41   C40  C39  C38   179.90  30.0  3
 6PL  Var_30  C42   C41  C40  C39   176.71  30.0  3
 6PL  Var_31  C43   C42  C41  C40  -179.84  30.0  3
 6PL  Var_32  C44   C43  C42  C41   178.57  30.0  3
 6PL  Var_33  C45   C44  C43  C42   179.95  30.0  3
 6PL  Var_34  C46   C45  C44  C43   179.69  30.0  3
 6PL  Var_35  C47   C46  C45  C44   179.74  30.0  3
 6PL  Var_36  C48   C47  C46  C45  -179.80  30.0  3
 6PL  Var_37  H261  C26  C25  C24    60.81  30.0  3
 6PL  Var_38  H11   C1   O3P  P      30.14  30.0  1
 6PL  Var_39  H71   C7   N    C5     52.06  30.0  3
 6PL  Var_40  H81   C8   N    C5     58.88  30.0  3
 6PL  Var_41  H61   C6   N    C5     70.21  30.0  3
 6PL  Var_42  H481  C48  C47  C46   179.24  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
 6PL  chir_01  C2  C3  C1  O2  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
 6PL  plan-1  C12  0.020
 6PL  plan-1  C11  0.020
 6PL  plan-1  O11  0.020
 6PL  plan-1  O3   0.020
 6PL  plan-2  O2   0.020
 6PL  plan-2  C31  0.020
 6PL  plan-2  O31  0.020
 6PL  plan-2  C32  0.020

