# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 20:21:24 2021
#   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  137  52  .  2021-08-05  2022-11-17
;
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  -0.662  -20.8537  -33.7586  44.1863
 6PL  C25   C  CH2   0  -0.416  -20.3622  -32.4084  43.6829
 6PL  C24   C  CH2   0  -0.412  -18.8526  -32.2424  43.8077
 6PL  C23   C  CH2   0  -0.416  -18.3588  -30.8892  43.3073
 6PL  C22   C  CH2   0  -0.428  -16.8411  -30.7253  43.3172
 6PL  C21   C  CH2   0  -0.427  -16.2167  -30.7531  44.7099
 6PL  C20   C  CH2   0  -0.424  -14.6993  -30.5848  44.7147
 6PL  C19   C  CH2   0  -0.410  -14.2123  -29.2237  44.2283
 6PL  C18   C  CH2   0  -0.433  -12.6962  -29.0896  44.2744
 6PL  C17   C  CH2   0  -0.398  -12.1876  -27.7379  43.7886
 6PL  C16   C  CH2   0  -0.438  -10.6686  -27.6341  43.7997
 6PL  C15   C  CH2   0  -0.436  -10.1485  -26.2859  43.3052
 6PL  C14   C  CH2   0  -0.439   -8.6200  -26.1597  43.2804
 6PL  C13   C  CH2   0  -0.433   -7.9915  -25.5625  44.5359
 6PL  C12   C  CH2   0  -0.669   -8.2823  -26.3522  45.8017
 6PL  C11   C  C     0   0.604   -7.5815  -25.8073  47.0176
 6PL  O11   O  O     0  -0.419   -6.9079  -24.8113  47.0163
 6PL  O3    O  O2    0  -0.447   -7.7164  -26.4528  48.1812
 6PL  C3    C  CH2   0  -0.221   -8.4443  -27.6642  48.3411
 6PL  C2    C  CH1   0  -0.037   -9.0337  -27.6492  49.7445
 6PL  C1    C  CH2   0  -0.204   -9.8321  -28.8946  50.0627
 6PL  O3P   O  O2    0  -0.564  -10.9551  -29.0254  49.1915
 6PL  P     P  P     0   1.486  -11.5050  -30.4477  48.7481
 6PL  O1P   O  O     0  -0.701  -11.4157  -31.5315  49.7442
 6PL  O2P   O  OH1   0  -0.716  -12.9474  -30.1039  48.1776
 6PL  O4P   O  O2    0  -0.588  -10.6743  -30.6904  47.3956
 6PL  C4    C  CH2   0  -0.215  -10.7351  -31.9679  46.7633
 6PL  C5    C  CH2   0  -0.353  -10.2273  -31.8812  45.3458
 6PL  N     N  NT    1  -0.384   -8.7448  -31.7188  45.1431
 6PL  C7    C  CH3   0  -0.548   -8.5005  -31.7310  43.6702
 6PL  C8    C  CH3   0  -0.560   -7.9916  -32.8431  45.7663
 6PL  C6    C  CH3   0  -0.542   -8.2439  -30.4267  45.6874
 6PL  O2    O  O2    0  -0.471   -9.7147  -26.4382  50.0753
 6PL  C31   C  C     0   0.604  -10.5764  -25.8338  49.2518
 6PL  O31   O  O     0  -0.429  -10.9751  -26.3063  48.2207
 6PL  C32   C  CH2   0  -0.581  -10.9847  -24.4896  49.7961
 6PL  C33   C  CH2   0  -0.425  -11.6131  -23.5757  48.7520
 6PL  C34   C  CH2   0  -0.434  -10.6784  -23.2235  47.6000
 6PL  C35   C  CH2   0  -0.416  -11.2335  -22.1241  46.7005
 6PL  C36   C  CH2   0  -0.427  -10.5033  -22.0011  45.3671
 6PL  C37   C  CH2   0  -0.430   -8.9996  -21.7793  45.4788
 6PL  C38   C  CH2   0  -0.421   -8.3243  -21.6711  44.1166
 6PL  C39   C  CH2   0  -0.421   -6.8035  -21.7153  44.1983
 6PL  C40   C  CH2   0  -0.426   -6.0986  -21.5333  42.8565
 6PL  C41   C  CH2   0  -0.430   -6.4008  -22.6298  41.8393
 6PL  C42   C  CH2   0  -0.414   -5.6856  -22.4474  40.5028
 6PL  C43   C  CH2   0  -0.420   -4.1711  -22.6091  40.5699
 6PL  C44   C  CH2   0  -0.428   -3.5053  -22.4547  39.2067
 6PL  C45   C  CH2   0  -0.434   -1.9834  -22.5668  39.2356
 6PL  C46   C  CH2   0  -0.434   -1.4471  -23.8939  39.7727
 6PL  C47   C  CH2   0  -0.434   -1.9690  -25.1380  39.0570
 6PL  C48   C  CH3   0  -0.664   -1.6404  -25.1722  37.5699
 6PL  H261  H  HCH3  0   0.215  -20.3832  -34.5785  43.6403
 6PL  H262  H  HCH3  0   0.225  -21.9334  -33.8619  44.0710
 6PL  H263  H  HCH3  0   0.215  -20.6216  -33.8933  45.2444
 6PL  H251  H  HCH2  0   0.209  -20.8600  -31.6072  44.2381
 6PL  H252  H  HCH2  0   0.209  -20.6563  -32.2778  42.6366
 6PL  H241  H  HCH2  0   0.204  -18.3519  -33.0402  43.2470
 6PL  H242  H  HCH2  0   0.211  -18.5667  -32.3854  44.8545
 6PL  H231  H  HCH2  0   0.205  -18.8151  -30.0924  43.9054
 6PL  H232  H  HCH2  0   0.214  -18.7194  -30.7397  42.2844
 6PL  H221  H  HCH2  0   0.222  -16.5916  -29.7814  42.8252
 6PL  H222  H  HCH2  0   0.204  -16.3891  -31.5140  42.7044
 6PL  H211  H  HCH2  0   0.222  -16.4624  -31.6994  45.1992
 6PL  H212  H  HCH2  0   0.204  -16.6701  -29.9675  45.3258
 6PL  H201  H  HCH2  0   0.204  -14.2453  -31.3715  44.1012
 6PL  H202  H  HCH2  0   0.219  -14.3296  -30.7460  45.7321
 6PL  H191  H  HCH2  0   0.207  -14.6675  -28.4358  44.8387
 6PL  H192  H  HCH2  0   0.214  -14.5491  -29.0460  43.2027
 6PL  H181  H  HCH2  0   0.205  -12.2535  -29.8813  43.6571
 6PL  H182  H  HCH2  0   0.211  -12.3486  -29.2640  45.2994
 6PL  H171  H  HCH2  0   0.213  -12.6099  -26.9433  44.4132
 6PL  H172  H  HCH2  0   0.213  -12.5543  -27.5546  42.7730
 6PL  H161  H  HCH2  0   0.213  -10.2453  -28.4259  43.1692
 6PL  H162  H  HCH2  0   0.200  -10.3116  -27.8319  44.8161
 6PL  H151  H  HCH2  0   0.215  -10.5791  -25.4795  43.9120
 6PL  H152  H  HCH2  0   0.232  -10.5359  -26.1288  42.2949
 6PL  H141  H  HCH2  0   0.239   -8.3246  -25.5235  42.4423
 6PL  H142  H  HCH2  0   0.217   -8.1772  -27.1410  43.0750
 6PL  H131  H  HCH2  0   0.244   -8.3484  -24.5378  44.6611
 6PL  H132  H  HCH2  0   0.238   -6.9114  -25.4935  44.3919
 6PL  H121  H  HCH2  0   0.271   -7.9911  -27.3989  45.6626
 6PL  H122  H  HCH2  0   0.283   -9.3567  -26.3571  46.0103
 6PL  H31   H  HCH2  0   0.271   -7.7502  -28.5068  48.2807
 6PL  H32   H  HCH2  0   0.260   -9.2130  -27.7943  47.5848
 6PL  H2    H  HCH1  0   0.294   -8.2014  -27.6646  50.4531
 6PL  H11   H  HCH2  0   0.280  -10.1852  -28.8490  51.0938
 6PL  H12   H  HCH2  0   0.258   -9.1543  -29.7490  49.9842
 6PL  H2P   H  HOH1  0   0.506  -13.6694  -30.2461  48.8054
 6PL  H41   H  HCH2  0   0.286  -11.7696  -32.3110  46.6767
 6PL  H42   H  HCH2  0   0.282  -10.1967  -32.7125  47.3515
 6PL  H51   H  HCH2  0   0.297  -10.7125  -31.0591  44.8196
 6PL  H52   H  HCH2  0   0.329  -10.5037  -32.8063  44.8412
 6PL  H71   H  HCH3  0   0.305   -8.8199  -32.6844  43.2584
 6PL  H72   H  HCH3  0   0.304   -7.4397  -31.5873  43.4871
 6PL  H73   H  HCH3  0   0.288   -9.0644  -30.9234  43.2091
 6PL  H81   H  HCH3  0   0.301   -8.0935  -32.8028  46.8463
 6PL  H82   H  HCH3  0   0.305   -6.9414  -32.7442  45.5063
 6PL  H83   H  HCH3  0   0.303   -8.3784  -33.7857  45.3887
 6PL  H61   H  HCH3  0   0.262   -8.8243  -29.6145  45.2563
 6PL  H62   H  HCH3  0   0.311   -7.1993  -30.3137  45.4109
 6PL  H63   H  HCH3  0   0.294   -8.3309  -30.4184  46.7675
 6PL  H321  H  HCH2  0   0.266  -10.1157  -24.0096  50.2523
 6PL  H322  H  HCH2  0   0.290  -11.6898  -24.6678  50.6150
 6PL  H331  H  HCH2  0   0.234  -11.9217  -22.6580  49.2606
 6PL  H332  H  HCH2  0   0.226  -12.5287  -24.0278  48.3622
 6PL  H341  H  HCH2  0   0.217  -10.4924  -24.1149  46.9948
 6PL  H342  H  HCH2  0   0.216   -9.7065  -22.9200  48.0022
 6PL  H351  H  HCH2  0   0.211  -11.2062  -21.1684  47.2347
 6PL  H352  H  HCH2  0   0.216  -12.2906  -22.3261  46.4993
 6PL  H361  H  HCH2  0   0.218  -10.9485  -21.1870  44.7860
 6PL  H362  H  HCH2  0   0.203  -10.6775  -22.9140  44.7836
 6PL  H371  H  HCH2  0   0.219   -8.5455  -22.6051  46.0354
 6PL  H372  H  HCH2  0   0.212   -8.7975  -20.8746  46.0631
 6PL  H381  H  HCH2  0   0.212   -8.6420  -20.7460  43.6230
 6PL  H382  H  HCH2  0   0.205   -8.6832  -22.4883  43.4821
 6PL  H391  H  HCH2  0   0.211   -6.5002  -22.6692  44.6447
 6PL  H392  H  HCH2  0   0.214   -6.4606  -20.9375  44.8882
 6PL  H401  H  HCH2  0   0.222   -5.0204  -21.4840  43.0314
 6PL  H402  H  HCH2  0   0.203   -6.3796  -20.5629  42.4306
 6PL  H411  H  HCH2  0   0.222   -7.4779  -22.6688  41.6555
 6PL  H412  H  HCH2  0   0.204   -6.1333  -23.6051  42.2644
 6PL  H421  H  HCH2  0   0.204   -5.9295  -21.4597  40.0954
 6PL  H422  H  HCH2  0   0.214   -6.0819  -23.1734  39.7853
 6PL  H431  H  HCH2  0   0.210   -3.9405  -23.5942  40.9890
 6PL  H432  H  HCH2  0   0.211   -3.7396  -21.8787  41.2623
 6PL  H441  H  HCH2  0   0.217   -3.7756  -21.4797  38.7881
 6PL  H442  H  HCH2  0   0.209   -3.9203  -23.1979  38.5171
 6PL  H451  H  HCH2  0   0.217   -1.5766  -21.7549  39.8469
 6PL  H452  H  HCH2  0   0.218   -1.5990  -22.3960  38.2257
 6PL  H461  H  HCH2  0   0.219   -1.6778  -23.9771  40.8385
 6PL  H462  H  HCH2  0   0.217   -0.3543  -23.8804  39.7066
 6PL  H471  H  HCH2  0   0.213   -3.0517  -25.2222  39.1943
 6PL  H472  H  HCH2  0   0.222   -1.5407  -26.0209  39.5394
 6PL  H481  H  HCH3  0   0.215   -0.5650  -25.0798  37.4034
 6PL  H482  H  HCH3  0   0.219   -2.1268  -24.3600  37.0272
 6PL  H483  H  HCH3  0   0.226   -1.9650  -26.1085  37.1139

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  1.522  0.020  1.522
 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  1.525  0.020  1.525
 6PL  C24  H241  single  0.970  0.020  1.090
 6PL  C24  H242  single  0.970  0.020  1.090
 6PL  C23  C22   single  1.527  0.020  1.527
 6PL  C23  H231  single  0.970  0.020  1.090
 6PL  C23  H232  single  0.970  0.020  1.090
 6PL  C22  C21   single  1.527  0.020  1.527
 6PL  C22  H221  single  0.970  0.020  1.090
 6PL  C22  H222  single  0.970  0.020  1.090
 6PL  C21  C20   single  1.527  0.020  1.527
 6PL  C21  H211  single  0.970  0.020  1.090
 6PL  C21  H212  single  0.970  0.020  1.090
 6PL  C20  C19   single  1.525  0.020  1.525
 6PL  C20  H201  single  0.970  0.020  1.090
 6PL  C20  H202  single  0.970  0.020  1.090
 6PL  C19  C18   single  1.523  0.020  1.523
 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  1.527  0.020  1.527
 6PL  C16  H161  single  0.970  0.020  1.090
 6PL  C16  H162  single  0.970  0.020  1.090
 6PL  C15  C14   single  1.534  0.020  1.534
 6PL  C15  H151  single  0.970  0.020  1.090
 6PL  C15  H152  single  0.970  0.020  1.090
 6PL  C14  C13   single  1.526  0.020  1.526
 6PL  C14  H141  single  0.970  0.020  1.090
 6PL  C14  H142  single  0.970  0.020  1.090
 6PL  C13  C12   single  1.520  0.020  1.520
 6PL  C13  H131  single  0.970  0.020  1.090
 6PL  C13  H132  single  0.970  0.020  1.090
 6PL  C12  C11   single  1.505  0.020  1.505
 6PL  C12  H121  single  0.970  0.020  1.090
 6PL  C12  H122  single  0.970  0.020  1.090
 6PL  C11  O11   double  1.202  0.020  1.202
 6PL  C11  O3    single  1.338  0.020  1.338
 6PL  O3   C3    single  1.422  0.020  1.422
 6PL  C3   C2    single  1.522  0.020  1.522
 6PL  C3   H31   single  0.970  0.020  1.090
 6PL  C3   H32   single  0.970  0.020  1.090
 6PL  C2   C1    single  1.513  0.020  1.513
 6PL  C2   O2    single  1.428  0.020  1.428
 6PL  C2   H2    single  0.970  0.020  1.090
 6PL  C1   O3P   single  1.427  0.020  1.427
 6PL  C1   H11   single  0.970  0.020  1.090
 6PL  C1   H12   single  0.970  0.020  1.090
 6PL  O3P  P     single  1.588  0.020  1.588
 6PL  P    O1P   double  1.475  0.020  1.475
 6PL  P    O2P   single  1.589  0.020  1.589
 6PL  P    O4P   single  1.606  0.020  1.606
 6PL  O2P  H2P   single  0.850  0.020  0.980
 6PL  O4P  C4    single  1.427  0.020  1.427
 6PL  C4   C5    single  1.508  0.020  1.508
 6PL  C4   H41   single  0.970  0.020  1.090
 6PL  C4   H42   single  0.970  0.020  1.090
 6PL  C5   N     single  1.505  0.020  1.505
 6PL  C5   H51   single  0.970  0.020  1.090
 6PL  C5   H52   single  0.970  0.020  1.090
 6PL  N    C7    single  1.493  0.020  1.493
 6PL  N    C8    single  1.490  0.020  1.490
 6PL  N    C6    single  1.489  0.020  1.489
 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  1.336  0.020  1.336
 6PL  C31  O31   double  1.202  0.020  1.202
 6PL  C31  C32   single  1.507  0.020  1.507
 6PL  C32  C33   single  1.523  0.020  1.523
 6PL  C32  H321  single  0.970  0.020  1.090
 6PL  C32  H322  single  0.970  0.020  1.090
 6PL  C33  C34   single  1.525  0.020  1.525
 6PL  C33  H331  single  0.970  0.020  1.090
 6PL  C33  H332  single  0.970  0.020  1.090
 6PL  C34  C35   single  1.525  0.020  1.525
 6PL  C34  H341  single  0.970  0.020  1.090
 6PL  C34  H342  single  0.970  0.020  1.090
 6PL  C35  C36   single  1.525  0.020  1.525
 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  1.527  0.020  1.527
 6PL  C39  H391  single  0.970  0.020  1.090
 6PL  C39  H392  single  0.970  0.020  1.090
 6PL  C40  C41   single  1.526  0.020  1.526
 6PL  C40  H401  single  0.970  0.020  1.090
 6PL  C40  H402  single  0.970  0.020  1.090
 6PL  C41  C42   single  1.527  0.020  1.527
 6PL  C41  H411  single  0.970  0.020  1.090
 6PL  C41  H412  single  0.970  0.020  1.090
 6PL  C42  C43   single  1.525  0.020  1.525
 6PL  C42  H421  single  0.970  0.020  1.090
 6PL  C42  H422  single  0.970  0.020  1.090
 6PL  C43  C44   single  1.525  0.020  1.525
 6PL  C43  H431  single  0.970  0.020  1.090
 6PL  C43  H432  single  0.970  0.020  1.090
 6PL  C44  C45   single  1.526  0.020  1.526
 6PL  C44  H441  single  0.970  0.020  1.090
 6PL  C44  H442  single  0.970  0.020  1.090
 6PL  C45  C46   single  1.529  0.020  1.529
 6PL  C45  H451  single  0.970  0.020  1.090
 6PL  C45  H452  single  0.970  0.020  1.090
 6PL  C46  C47   single  1.527  0.020  1.527
 6PL  C46  H461  single  0.970  0.020  1.090
 6PL  C46  H462  single  0.970  0.020  1.090
 6PL  C47  C48   single  1.523  0.020  1.523
 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  107.53  3.000
 6PL  H263  C26  H261  107.49  3.000
 6PL  H262  C26  H261  107.61  3.000
 6PL  H263  C26  C25   111.18  3.000
 6PL  H262  C26  C25   111.63  3.000
 6PL  H261  C26  C25   111.19  3.000
 6PL  H252  C25  H251  105.98  3.000
 6PL  H252  C25  C24   109.35  3.000
 6PL  H251  C25  C24   109.23  3.000
 6PL  H252  C25  C26   109.58  3.000
 6PL  H251  C25  C26   109.55  3.000
 6PL  C24   C25  C26   112.91  3.000
 6PL  H242  C24  H241  105.95  3.000
 6PL  H242  C24  C23   110.19  3.000
 6PL  H241  C24  C23   109.27  3.000
 6PL  H242  C24  C25   108.84  3.000
 6PL  H241  C24  C25   109.35  3.000
 6PL  C23   C24  C25   112.99  3.000
 6PL  H232  C23  H231  105.87  3.000
 6PL  H232  C23  C22   108.59  3.000
 6PL  H231  C23  C22   109.41  3.000
 6PL  H232  C23  C24   108.73  3.000
 6PL  H231  C23  C24   109.35  3.000
 6PL  C22   C23  C24   114.53  3.000
 6PL  H222  C22  H221  105.99  3.000
 6PL  H222  C22  C21   109.16  3.000
 6PL  H221  C22  C21   109.45  3.000
 6PL  H222  C22  C23   109.21  3.000
 6PL  H221  C22  C23   108.46  3.000
 6PL  C21   C22  C23   114.24  3.000
 6PL  H212  C21  H211  106.01  3.000
 6PL  H212  C21  C20   109.29  3.000
 6PL  H211  C21  C20   108.51  3.000
 6PL  H212  C21  C22   109.29  3.000
 6PL  H211  C21  C22   109.39  3.000
 6PL  C20   C21  C22   114.04  3.000
 6PL  H202  C20  H201  105.94  3.000
 6PL  H202  C20  C19   108.67  3.000
 6PL  H201  C20  C19   109.25  3.000
 6PL  H202  C20  C21   108.81  3.000
 6PL  H201  C20  C21   109.32  3.000
 6PL  C19   C20  C21   114.50  3.000
 6PL  H192  C19  H191  106.12  3.000
 6PL  H192  C19  C18   108.70  3.000
 6PL  H191  C19  C18   109.48  3.000
 6PL  H192  C19  C20   110.22  3.000
 6PL  H191  C19  C20   109.35  3.000
 6PL  C18   C19  C20   112.76  3.000
 6PL  H182  C18  H181  106.46  3.000
 6PL  H182  C18  C17   109.47  3.000
 6PL  H181  C18  C17   109.03  3.000
 6PL  H182  C18  C19   109.27  3.000
 6PL  H181  C18  C19   108.73  3.000
 6PL  C17   C18  C19   113.63  3.000
 6PL  H172  C17  H171  106.16  3.000
 6PL  H172  C17  C16   109.23  3.000
 6PL  H171  C17  C16   109.34  3.000
 6PL  H172  C17  C18   109.41  3.000
 6PL  H171  C17  C18   109.45  3.000
 6PL  C16   C17  C18   113.02  3.000
 6PL  H162  C16  H161  106.10  3.000
 6PL  H162  C16  C15   110.42  3.000
 6PL  H161  C16  C15   108.64  3.000
 6PL  H162  C16  C17   108.64  3.000
 6PL  H161  C16  C17   109.36  3.000
 6PL  C15   C16  C17   113.42  3.000
 6PL  H152  C15  H151  105.45  3.000
 6PL  H152  C15  C14   109.05  3.000
 6PL  H151  C15  C14   109.85  3.000
 6PL  H152  C15  C16   107.78  3.000
 6PL  H151  C15  C16   109.64  3.000
 6PL  C14   C15  C16   114.66  3.000
 6PL  H142  C14  H141  105.56  3.000
 6PL  H142  C14  C13   109.76  3.000
 6PL  H141  C14  C13   106.97  3.000
 6PL  H142  C14  C15   109.39  3.000
 6PL  H141  C14  C15   109.25  3.000
 6PL  C13   C14  C15   115.43  3.000
 6PL  H132  C13  H131  106.20  3.000
 6PL  H132  C13  C12   109.39  3.000
 6PL  H131  C13  C12   109.24  3.000
 6PL  H132  C13  C14   108.88  3.000
 6PL  H131  C13  C14   109.08  3.000
 6PL  C12   C13  C14   113.77  3.000
 6PL  H122  C12  H121  106.31  3.000
 6PL  H122  C12  C11   107.74  3.000
 6PL  H121  C12  C11   108.95  3.000
 6PL  H122  C12  C13   110.42  3.000
 6PL  H121  C12  C13   109.87  3.000
 6PL  C11   C12  C13   113.29  3.000
 6PL  O3    C11  O11   117.21  3.000
 6PL  O3    C11  C12   118.75  3.000
 6PL  O11   C11  C12   124.04  3.000
 6PL  C3    O3   C11   124.09  3.000
 6PL  H32   C3   H31   108.57  3.000
 6PL  H32   C3   C2    111.66  3.000
 6PL  H31   C3   C2    107.71  3.000
 6PL  H32   C3   O3    112.71  3.000
 6PL  H31   C3   O3    108.99  3.000
 6PL  C2    C3   O3    107.06  3.000
 6PL  H2    C2   O2    102.99  3.000
 6PL  H2    C2   C1    104.70  3.000
 6PL  O2    C2   C1    113.43  3.000
 6PL  H2    C2   C3    107.62  3.000
 6PL  O2    C2   C3    113.99  3.000
 6PL  C1    C2   C3    112.96  3.000
 6PL  H12   C1   H11   107.53  3.000
 6PL  H12   C1   O3P   111.86  3.000
 6PL  H11   C1   O3P   109.04  3.000
 6PL  H12   C1   C2    107.51  3.000
 6PL  H11   C1   C2    109.58  3.000
 6PL  O3P   C1   C2    111.23  3.000
 6PL  P     O3P  C1    121.67  3.000
 6PL  O4P   P    O2P   101.54  3.000
 6PL  O4P   P    O1P   115.25  3.000
 6PL  O2P   P    O1P   117.16  3.000
 6PL  O4P   P    O3P   101.04  3.000
 6PL  O2P   P    O3P   102.76  3.000
 6PL  O1P   P    O3P   116.65  3.000
 6PL  H2P   O2P  P     114.39  3.000
 6PL  C4    O4P  P     119.12  3.000
 6PL  H42   C4   H41   107.18  3.000
 6PL  H42   C4   C5    112.32  3.000
 6PL  H41   C4   C5    105.19  3.000
 6PL  H42   C4   O4P   110.56  3.000
 6PL  H41   C4   O4P   110.88  3.000
 6PL  C5    C4   O4P   110.53  3.000
 6PL  H52   C5   H51   107.70  3.000
 6PL  H52   C5   N     106.20  3.000
 6PL  H51   C5   N     106.98  3.000
 6PL  H52   C5   C4    107.53  3.000
 6PL  H51   C5   C4    110.32  3.000
 6PL  N     C5   C4    117.67  3.000
 6PL  C6    N    C8    109.39  3.000
 6PL  C6    N    C7    108.22  3.000
 6PL  C8    N    C7    108.89  3.000
 6PL  C6    N    C5    112.07  3.000
 6PL  C8    N    C5    111.11  3.000
 6PL  C7    N    C5    107.05  3.000
 6PL  H73   C7   H72   109.67  3.000
 6PL  H73   C7   H71   109.79  3.000
 6PL  H72   C7   H71   109.83  3.000
 6PL  H73   C7   N     109.11  3.000
 6PL  H72   C7   N     108.97  3.000
 6PL  H71   C7   N     109.45  3.000
 6PL  H83   C8   H82   109.88  3.000
 6PL  H83   C8   H81   110.15  3.000
 6PL  H82   C8   H81   109.00  3.000
 6PL  H83   C8   N     109.23  3.000
 6PL  H82   C8   N     108.66  3.000
 6PL  H81   C8   N     109.92  3.000
 6PL  H63   C6   H62   109.27  3.000
 6PL  H63   C6   H61   110.28  3.000
 6PL  H62   C6   H61   109.55  3.000
 6PL  H63   C6   N     110.12  3.000
 6PL  H62   C6   N     108.71  3.000
 6PL  H61   C6   N     108.89  3.000
 6PL  C31   O2   C2    123.25  3.000
 6PL  C32   C31  O31   124.79  3.000
 6PL  C32   C31  O2    110.83  3.000
 6PL  O31   C31  O2    124.37  3.000
 6PL  H322  C32  H321  105.74  3.000
 6PL  H322  C32  C33   110.15  3.000
 6PL  H321  C32  C33   110.53  3.000
 6PL  H322  C32  C31   107.42  3.000
 6PL  H321  C32  C31   109.11  3.000
 6PL  C33   C32  C31   113.55  3.000
 6PL  H332  C33  H331  106.06  3.000
 6PL  H332  C33  C34   109.86  3.000
 6PL  H331  C33  C34   109.30  3.000
 6PL  H332  C33  C32   109.99  3.000
 6PL  H331  C33  C32   107.52  3.000
 6PL  C34   C33  C32   113.80  3.000
 6PL  H342  C34  H341  106.16  3.000
 6PL  H342  C34  C35   109.88  3.000
 6PL  H341  C34  C35   108.86  3.000
 6PL  H342  C34  C33   109.31  3.000
 6PL  H341  C34  C33   109.52  3.000
 6PL  C35   C34  C33   112.89  3.000
 6PL  H352  C35  H351  105.94  3.000
 6PL  H352  C35  C36   108.44  3.000
 6PL  H351  C35  C36   110.13  3.000
 6PL  H352  C35  C34   109.08  3.000
 6PL  H351  C35  C34   109.41  3.000
 6PL  C36   C35  C34   113.55  3.000
 6PL  H362  C36  H361  105.78  3.000
 6PL  H362  C36  C37   108.46  3.000
 6PL  H361  C36  C37   109.38  3.000
 6PL  H362  C36  C35   108.77  3.000
 6PL  H361  C36  C35   109.22  3.000
 6PL  C37   C36  C35   114.83  3.000
 6PL  H372  C37  H371  105.98  3.000
 6PL  H372  C37  C38   109.64  3.000
 6PL  H371  C37  C38   108.92  3.000
 6PL  H372  C37  C36   109.95  3.000
 6PL  H371  C37  C36   109.68  3.000
 6PL  C38   C37  C36   112.45  3.000
 6PL  H382  C38  H381  105.90  3.000
 6PL  H382  C38  C39   109.66  3.000
 6PL  H381  C38  C39   109.76  3.000
 6PL  H382  C38  C37   108.64  3.000
 6PL  H381  C38  C37   109.52  3.000
 6PL  C39   C38  C37   113.09  3.000
 6PL  H392  C39  H391  105.96  3.000
 6PL  H392  C39  C40   108.94  3.000
 6PL  H391  C39  C40   109.51  3.000
 6PL  H392  C39  C38   109.02  3.000
 6PL  H391  C39  C38   108.86  3.000
 6PL  C40   C39  C38   114.23  3.000
 6PL  H402  C40  H401  105.96  3.000
 6PL  H402  C40  C41   109.05  3.000
 6PL  H401  C40  C41   109.53  3.000
 6PL  H402  C40  C39   109.19  3.000
 6PL  H401  C40  C39   108.67  3.000
 6PL  C41   C40  C39   114.13  3.000
 6PL  H412  C41  H411  105.89  3.000
 6PL  H412  C41  C42   109.34  3.000
 6PL  H411  C41  C42   108.57  3.000
 6PL  H412  C41  C40   109.41  3.000
 6PL  H411  C41  C40   109.44  3.000
 6PL  C42   C41  C40   113.88  3.000
 6PL  H422  C42  H421  105.87  3.000
 6PL  H422  C42  C43   108.54  3.000
 6PL  H421  C42  C43   109.45  3.000
 6PL  H422  C42  C41   108.96  3.000
 6PL  H421  C42  C41   109.20  3.000
 6PL  C43   C42  C41   114.46  3.000
 6PL  H432  C43  H431  105.96  3.000
 6PL  H432  C43  C44   109.01  3.000
 6PL  H431  C43  C44   109.95  3.000
 6PL  H432  C43  C42   110.40  3.000
 6PL  H431  C43  C42   108.75  3.000
 6PL  C44   C43  C42   112.56  3.000
 6PL  H442  C44  H441  105.65  3.000
 6PL  H442  C44  C45   109.86  3.000
 6PL  H441  C44  C45   108.59  3.000
 6PL  H442  C44  C43   109.19  3.000
 6PL  H441  C44  C43   108.92  3.000
 6PL  C45   C44  C43   114.27  3.000
 6PL  H452  C45  H451  105.61  3.000
 6PL  H452  C45  C46   109.67  3.000
 6PL  H451  C45  C46   108.50  3.000
 6PL  H452  C45  C44   108.75  3.000
 6PL  H451  C45  C44   109.06  3.000
 6PL  C46   C45  C44   114.84  3.000
 6PL  H462  C46  H461  105.68  3.000
 6PL  H462  C46  C47   108.83  3.000
 6PL  H461  C46  C47   108.82  3.000
 6PL  H462  C46  C45   108.55  3.000
 6PL  H461  C46  C45   109.54  3.000
 6PL  C47   C46  C45   115.00  3.000
 6PL  H472  C47  H471  105.67  3.000
 6PL  H472  C47  C48   109.15  3.000
 6PL  H471  C47  C48   109.52  3.000
 6PL  H472  C47  C46   108.49  3.000
 6PL  H471  C47  C46   109.99  3.000
 6PL  C48   C47  C46   113.71  3.000
 6PL  H483  C48  H482  107.36  3.000
 6PL  H483  C48  H481  107.57  3.000
 6PL  H482  C48  H481  107.47  3.000
 6PL  H483  C48  C47   111.29  3.000
 6PL  H482  C48  C47   111.88  3.000
 6PL  H481  C48  C47   111.06  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  -179.85  30.0  3
 6PL  Var_02  C22   C23  C24  C25  -175.58  30.0  3
 6PL  Var_03  C21   C22  C23  C24   -64.78  30.0  3
 6PL  Var_04  C20   C21  C22  C23  -179.84  30.0  3
 6PL  Var_05  C19   C20  C21  C22    65.43  30.0  3
 6PL  Var_06  C18   C19  C20  C21   178.91  30.0  3
 6PL  Var_07  C17   C18  C19  C20   179.84  30.0  3
 6PL  Var_08  C16   C17  C18  C19  -178.21  30.0  3
 6PL  Var_09  C15   C16  C17  C18   179.60  30.0  3
 6PL  Var_10  C14   C15  C16  C17  -178.94  30.0  3
 6PL  Var_11  C13   C14  C15  C16   -92.81  30.0  3
 6PL  Var_12  C12   C13  C14  C15    59.46  30.0  3
 6PL  Var_13  C11   C12  C13  C14   176.10  30.0  3
 6PL  Var_14  O11   C11  C12  C13     3.39  30.0  3
 6PL  Var_15  C2    C3   O3   C11  -148.07  30.0  3
 6PL  Var_16  O31   C31  O2   C2      8.18  30.0  3
 6PL  Var_17  O1P   P    O3P  C1     34.34  30.0  3
 6PL  Var_18  C5    C4   O4P  P     164.01  30.0  3
 6PL  Var_19  N     C5   C4   O4P    73.05  30.0  3
 6PL  Var_20  C7    N    C5   C4    177.12  30.0  3
 6PL  Var_21  C33   C32  C31  O2    162.61  30.0  3
 6PL  Var_22  C34   C33  C32  C31   -61.97  30.0  3
 6PL  Var_23  C35   C34  C33  C32  -169.95  30.0  3
 6PL  Var_24  C36   C35  C34  C33  -165.39  30.0  3
 6PL  Var_25  C37   C36  C35  C34   -56.00  30.0  3
 6PL  Var_26  C38   C37  C36  C35   179.72  30.0  3
 6PL  Var_27  C39   C38  C37  C36  -169.06  30.0  3
 6PL  Var_28  C40   C39  C38  C37  -176.87  30.0  3
 6PL  Var_29  C41   C40  C39  C38   -62.81  30.0  3
 6PL  Var_30  C42   C41  C40  C39  -179.61  30.0  3
 6PL  Var_31  C43   C42  C41  C40    67.57  30.0  3
 6PL  Var_32  C44   C43  C42  C41   178.49  30.0  3
 6PL  Var_33  C45   C44  C43  C42   178.21  30.0  3
 6PL  Var_34  C46   C45  C44  C43    59.37  30.0  3
 6PL  Var_35  C47   C46  C45  C44    55.37  30.0  3
 6PL  Var_36  C48   C47  C46  C45    59.77  30.0  3
 6PL  Var_37  H261  C26  C25  C24   -58.79  30.0  3
 6PL  Var_38  H11   C1   O3P  P     -91.29  30.0  1
 6PL  Var_39  H71   C7   N    C5    -61.46  30.0  3
 6PL  Var_40  H81   C8   N    C5    -66.82  30.0  3
 6PL  Var_41  H61   C6   N    C5    -54.16  30.0  3
 6PL  Var_42  H481  C48  C47  C46    55.95  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
 6PL  chir_01  C2  C3   C1   O2   positiv
 6PL  chir_02  P   O1P  O2P  O4P  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 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

