# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 06:56:57 2020
#   Inital geometry file: a 302 line input string
#   Ligand name: (4R,7R,18S,19R)-18,19-dibromo-7-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[C@@H](Br)[C@@H](Br)CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)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
 PCK  PCK  '(4R,7R,18S,19R)-18,19-dibromo-7-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide'  ligand  142  58  .  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_PCK
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
 PCK  C48   C   CH3    0  -0.662  -20.5558   7.3633  -0.2042
 PCK  C47   C   CH2    0  -0.418  -19.8770   6.0144  -0.0101
 PCK  C46   C   CH2    0  -0.406  -18.3848   6.0504  -0.3149
 PCK  C45   C   CH2    0  -0.412  -17.7034   4.6989  -0.1417
 PCK  C44   C   CH2    0  -0.413  -16.2120   4.7286  -0.4493
 PCK  C43   C   CH2    0  -0.415  -15.5523   3.3606  -0.3278
 PCK  C42   C   CH2    0  -0.415  -14.0592   3.3842  -0.6321
 PCK  C41   C   CH2    0  -0.405  -13.4601   1.9829  -0.6182
 PCK  C40   C   CH1    0  -0.312  -11.9468   1.9269  -0.7229
 PCK  BR4   BR  BR     0  -0.127  -11.3318   2.6717  -2.4478
 PCK  C39   C   CH1    0  -0.308  -11.3387   0.5557  -0.4763
 PCK  BR3   BR  BR     0  -0.127  -11.9655  -0.7487  -1.8241
 PCK  C38   C   CH2    0  -0.406   -9.8240   0.5305  -0.3734
 PCK  C37   C   CH2    0  -0.416   -9.2453  -0.7805   0.1447
 PCK  C36   C   CH2    0  -0.415   -7.7458  -0.6864   0.4001
 PCK  C35   C   CH2    0  -0.414   -7.1478  -2.0039   0.8777
 PCK  C34   C   CH2    0  -0.416   -5.6512  -1.9198   1.1479
 PCK  C33   C   CH2    0  -0.418   -5.0614  -3.2467   1.6102
 PCK  C32   C   CH2    0  -0.585   -3.5699  -3.1383   1.8810
 PCK  C31   C   C      0   0.612   -2.9385  -4.4282   2.3285
 PCK  O31   O   O      0  -0.451   -3.5199  -5.4738   2.4754
 PCK  O2    O   O2     0  -0.464   -1.6353  -4.2729   2.5478
 PCK  C2    C   CH1    0  -0.043   -0.8559  -5.3987   2.9616
 PCK  C1    C   CH2    0  -0.176   -0.4854  -6.2809   1.7801
 PCK  O3P   O   O2     0  -0.598    0.0599  -5.5095   0.7340
 PCK  P     P   P      0   1.366    1.2326  -6.1322  -0.2118
 PCK  O1P   O   OP    -1  -0.764    2.5871  -5.6366   0.2065
 PCK  O2P   O   O      0  -0.783    1.0137  -7.5991  -0.4165
 PCK  O4P   O   O2     0  -0.611    0.7500  -5.2849  -1.5445
 PCK  C4    C   CH2    0  -0.183    1.6261  -5.1839  -2.6407
 PCK  C5    C   CH2    0  -0.342    1.7138  -3.7735  -3.1793
 PCK  N     N   NT     1  -0.378    2.4100  -2.7398  -2.3293
 PCK  C7    C   CH3    0  -0.574    3.7659  -3.2014  -1.9217
 PCK  C8    C   CH3    0  -0.546    2.5485  -1.5114  -3.1637
 PCK  C6    C   CH3    0  -0.558    1.6195  -2.3934  -1.1123
 PCK  C3    C   CH2    0  -0.199    0.3158  -4.8686   3.7558
 PCK  O3    O   O2     0  -0.440    1.1125  -4.0259   2.9329
 PCK  C11   C   C      0   0.613    2.3241  -3.6983   3.3619
 PCK  O11   O   O      0  -0.460    2.7569  -4.0278   4.4393
 PCK  C12   C   CH2    0  -0.606    3.0722  -2.9051   2.3292
 PCK  C13   C   CH2    0  -0.411    4.4251  -2.3980   2.7963
 PCK  C14   C   CH2    0  -0.422    5.1698  -1.6685   1.6850
 PCK  C15   C   CH2    0  -0.411    6.5285  -1.1472   2.1315
 PCK  C16   C   CH2    0  -0.415    7.2938  -0.4277   1.0282
 PCK  C17   C   CH2    0  -0.416    8.6370   0.1110   1.5064
 PCK  C18   C   CH2    0  -0.409    9.3927   0.8304   0.3950
 PCK  C19   C   CH1    0  -0.305   10.8025   1.2715   0.7609
 PCK  BR1   BR  BR     0  -0.127   10.6481   2.6212   2.2274
 PCK  C20   C   CH1    0  -0.306   11.6120   1.9267  -0.3603
 PCK  BR2   BR  BR     0  -0.127   11.7597   0.5836  -1.8332
 PCK  C21   C   CH2    0  -0.409   13.0240   2.3572   0.0098
 PCK  C22   C   CH2    0  -0.416   13.7916   3.0771  -1.0932
 PCK  C23   C   CH2    0  -0.415   15.1353   3.5994  -0.5984
 PCK  C24   C   CH2    0  -0.413   15.9269   4.3175  -1.6844
 PCK  C25   C   CH2    0  -0.412   17.2875   4.8125  -1.2110
 PCK  C26   C   CH2    0  -0.406   18.0776   5.5268  -2.3008
 PCK  C27   C   CH2    0  -0.418   19.4494   6.0033  -1.8398
 PCK  C28   C   CH3    0  -0.663   20.2241   6.7252  -2.9338
 PCK  H481  H   HCH3   0   0.215  -20.1144   8.1240   0.4427
 PCK  H482  H   HCH3   0   0.215  -20.4550   7.7111  -1.2342
 PCK  H483  H   HCH3   0   0.225  -21.6210   7.3135   0.0245
 PCK  H471  H   HCH2   0   0.210  -20.3571   5.2663  -0.6487
 PCK  H472  H   HCH2   0   0.210  -20.0272   5.6731   1.0188
 PCK  H461  H   HCH2   0   0.206  -17.9003   6.7906   0.3318
 PCK  H462  H   HCH2   0   0.205  -18.2338   6.4030  -1.3414
 PCK  H451  H   HCH2   0   0.206  -18.1913   3.9627  -0.7904
 PCK  H452  H   HCH2   0   0.207  -17.8554   4.3437   0.8836
 PCK  H441  H   HCH2   0   0.209  -15.7153   5.4377   0.2221
 PCK  H442  H   HCH2   0   0.208  -16.0577   5.1131  -1.4634
 PCK  H431  H   HCH2   0   0.211  -16.0489   2.6611  -1.0092
 PCK  H432  H   HCH2   0   0.213  -15.7132   2.9659   0.6811
 PCK  H421  H   HCH2   0   0.219  -13.5461   4.0167   0.0996
 PCK  H422  H   HCH2   0   0.222  -13.9005   3.8477  -1.6091
 PCK  H411  H   HCH2   0   0.245  -13.9246   1.3751  -1.3978
 PCK  H412  H   HCH2   0   0.246  -13.7095   1.5057   0.3366
 PCK  H40   H   HCH1   0   0.312  -11.5106   2.5887   0.0320
 PCK  H39   H   HCH1   0   0.311  -11.7674   0.2033   0.4675
 PCK  H381  H   HCH2   0   0.246   -9.5582   1.3326   0.3253
 PCK  H382  H   HCH2   0   0.246   -9.3652   0.7901  -1.3297
 PCK  H371  H   HCH2   0   0.223   -9.4335  -1.5835  -0.5731
 PCK  H372  H   HCH2   0   0.219   -9.7556  -1.0652   1.0708
 PCK  H361  H   HCH2   0   0.213   -7.5492   0.0936   1.1434
 PCK  H362  H   HCH2   0   0.213   -7.2377  -0.3704  -0.5173
 PCK  H351  H   HCH2   0   0.211   -7.3379  -2.7796   0.1278
 PCK  H352  H   HCH2   0   0.211   -7.6643  -2.3267   1.7881
 PCK  H341  H   HCH2   0   0.213   -5.4615  -1.1517   1.9055
 PCK  H342  H   HCH2   0   0.213   -5.1340  -1.5885   0.2409
 PCK  H331  H   HCH2   0   0.225   -5.2452  -4.0089   0.8484
 PCK  H332  H   HCH2   0   0.225   -5.5803  -3.5784   2.5132
 PCK  H321  H   HCH2   0   0.274   -3.3724  -2.3791   2.6447
 PCK  H322  H   HCH2   0   0.273   -3.0397  -2.7968   0.9859
 PCK  H2    H   HCH1   0   0.269   -1.4275  -6.0228   3.6566
 PCK  H11   H   HCH2   0   0.229    0.2023  -7.0483   2.1517
 PCK  H12   H   HCH2   0   0.235   -1.3775  -6.8062   1.4280
 PCK  H41   H   HCH2   0   0.236    2.6238  -5.5754  -2.4244
 PCK  H42   H   HCH2   0   0.261    1.2426  -5.7779  -3.4762
 PCK  H51   H   HCH2   0   0.303    2.2682  -3.8149  -4.1174
 PCK  H52   H   HCH2   0   0.304    0.7213  -3.3769  -3.3941
 PCK  H71   H   HCH3   0   0.298    4.3213  -3.5114  -2.8035
 PCK  H72   H   HCH3   0   0.281    4.2826  -2.3740  -1.4418
 PCK  H73   H   HCH3   0   0.304    3.6758  -4.0283  -1.2227
 PCK  H81   H   HCH3   0   0.296    1.5627  -1.1800  -3.4787
 PCK  H82   H   HCH3   0   0.293    3.0265  -0.7329  -2.5751
 PCK  H83   H   HCH3   0   0.295    3.1554  -1.7374  -4.0360
 PCK  H61   H   HCH3   0   0.305    1.6297  -3.2218  -0.4162
 PCK  H62   H   HCH3   0   0.279    2.0741  -1.5217  -0.6476
 PCK  H63   H   HCH3   0   0.294    0.5997  -2.1575  -1.4027
 PCK  H31   H   HCH2   0   0.247    0.8925  -5.7213   4.1218
 PCK  H32   H   HCH2   0   0.255   -0.0438  -4.3138   4.6268
 PCK  H121  H   HCH2   0   0.263    2.4414  -2.0741   1.9986
 PCK  H122  H   HCH2   0   0.285    3.1793  -3.5622   1.4607
 PCK  H131  H   HCH2   0   0.224    5.0339  -3.2348   3.1488
 PCK  H132  H   HCH2   0   0.224    4.2990  -1.7257   3.6495
 PCK  H141  H   HCH2   0   0.212    4.5622  -0.8328   1.3195
 PCK  H142  H   HCH2   0   0.209    5.3006  -2.3457   0.8334
 PCK  H151  H   HCH2   0   0.212    7.1308  -1.9822   2.5059
 PCK  H152  H   HCH2   0   0.212    6.3932  -0.4666   2.9788
 PCK  H161  H   HCH2   0   0.213    6.6875   0.3999   0.6439
 PCK  H162  H   HCH2   0   0.213    7.4467  -1.1106   0.1857
 PCK  H171  H   HCH2   0   0.219    9.2484  -0.7174   1.8803
 PCK  H172  H   HCH2   0   0.224    8.4671   0.7774   2.3551
 PCK  H181  H   HCH2   0   0.243    8.8214   1.6892   0.0301
 PCK  H182  H   HCH2   0   0.255    9.4720   0.1358  -0.4440
 PCK  H19   H   HCH1   0   0.303   11.3710   0.4485   1.2016
 PCK  H20   H   HCH1   0   0.303   11.0476   2.7544  -0.7970
 PCK  H211  H   HCH2   0   0.242   13.5879   1.4926   0.3726
 PCK  H212  H   HCH2   0   0.255   12.9472   3.0478   0.8524
 PCK  H221  H   HCH2   0   0.219   13.1899   3.9132  -1.4655
 PCK  H222  H   HCH2   0   0.223   13.9618   2.4147  -1.9450
 PCK  H231  H   HCH2   0   0.212   15.7273   2.7627  -0.2111
 PCK  H232  H   HCH2   0   0.212   14.9791   4.2782   0.2468
 PCK  H241  H   HCH2   0   0.208   15.3422   5.1646  -2.0600
 PCK  H242  H   HCH2   0   0.208   16.0634   3.6424  -2.5362
 PCK  H251  H   HCH2   0   0.206   17.8709   3.9639  -0.8365
 PCK  H252  H   HCH2   0   0.207   17.1543   5.4880  -0.3589
 PCK  H261  H   HCH2   0   0.206   17.5001   6.3838  -2.6656
 PCK  H262  H   HCH2   0   0.206   18.1971   4.8561  -3.1589
 PCK  H271  H   HCH2   0   0.210   20.0282   5.1458  -1.4823
 PCK  H272  H   HCH2   0   0.210   19.3309   6.6679  -0.9784
 PCK  H281  H   HCH3   0   0.226   21.2093   7.0401  -2.5877
 PCK  H282  H   HCH3   0   0.215   20.3687   6.0839  -3.8054
 PCK  H283  H   HCH3   0   0.216   19.6911   7.6172  -3.2683

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
 PCK  C48  C47   single  1.522  0.020  1.522
 PCK  C48  H481  single  0.970  0.020  1.090
 PCK  C48  H482  single  0.970  0.020  1.090
 PCK  C48  H483  single  0.970  0.020  1.090
 PCK  C47  C46   single  1.523  0.020  1.523
 PCK  C47  H471  single  0.970  0.020  1.090
 PCK  C47  H472  single  0.970  0.020  1.090
 PCK  C46  C45   single  1.523  0.020  1.523
 PCK  C46  H461  single  0.970  0.020  1.090
 PCK  C46  H462  single  0.970  0.020  1.090
 PCK  C45  C44   single  1.523  0.020  1.523
 PCK  C45  H451  single  0.970  0.020  1.090
 PCK  C45  H452  single  0.970  0.020  1.090
 PCK  C44  C43   single  1.524  0.020  1.524
 PCK  C44  H441  single  0.970  0.020  1.090
 PCK  C44  H442  single  0.970  0.020  1.090
 PCK  C43  C42   single  1.524  0.020  1.524
 PCK  C43  H431  single  0.970  0.020  1.090
 PCK  C43  H432  single  0.970  0.020  1.090
 PCK  C42  C41   single  1.524  0.020  1.524
 PCK  C42  H421  single  0.970  0.020  1.090
 PCK  C42  H422  single  0.970  0.020  1.090
 PCK  C41  C40   single  1.518  0.020  1.518
 PCK  C41  H411  single  0.970  0.020  1.090
 PCK  C41  H412  single  0.970  0.020  1.090
 PCK  C40  BR4   single  1.977  0.020  1.977
 PCK  C40  C39   single  1.520  0.020  1.520
 PCK  C40  H40   single  0.970  0.020  1.090
 PCK  C39  BR3   single  1.978  0.020  1.978
 PCK  C39  C38   single  1.518  0.020  1.518
 PCK  C39  H39   single  0.970  0.020  1.090
 PCK  C38  C37   single  1.524  0.020  1.524
 PCK  C38  H381  single  0.970  0.020  1.090
 PCK  C38  H382  single  0.970  0.020  1.090
 PCK  C37  C36   single  1.524  0.020  1.524
 PCK  C37  H371  single  0.970  0.020  1.090
 PCK  C37  H372  single  0.970  0.020  1.090
 PCK  C36  C35   single  1.524  0.020  1.524
 PCK  C36  H361  single  0.970  0.020  1.090
 PCK  C36  H362  single  0.970  0.020  1.090
 PCK  C35  C34   single  1.523  0.020  1.523
 PCK  C35  H351  single  0.970  0.020  1.090
 PCK  C35  H352  single  0.970  0.020  1.090
 PCK  C34  C33   single  1.524  0.020  1.524
 PCK  C34  H341  single  0.970  0.020  1.090
 PCK  C34  H342  single  0.970  0.020  1.090
 PCK  C33  C32   single  1.520  0.020  1.520
 PCK  C33  H331  single  0.970  0.020  1.090
 PCK  C33  H332  single  0.970  0.020  1.090
 PCK  C32  C31   single  1.504  0.020  1.504
 PCK  C32  H321  single  0.970  0.020  1.090
 PCK  C32  H322  single  0.970  0.020  1.090
 PCK  C31  O31   double  1.205  0.020  1.205
 PCK  C31  O2    single  1.331  0.020  1.331
 PCK  O2   C2    single  1.430  0.020  1.430
 PCK  C2   C1    single  1.520  0.020  1.520
 PCK  C2   C3    single  1.511  0.020  1.511
 PCK  C2   H2    single  0.970  0.020  1.090
 PCK  C1   O3P   single  1.410  0.020  1.410
 PCK  C1   H11   single  0.970  0.020  1.090
 PCK  C1   H12   single  0.970  0.020  1.090
 PCK  O3P  P     single  1.630  0.020  1.630
 PCK  P    O1P   deloc   1.502  0.020  1.502
 PCK  P    O2P   deloc   1.497  0.020  1.497
 PCK  P    O4P   single  1.651  0.020  1.651
 PCK  O4P  C4    single  1.407  0.020  1.407
 PCK  C4   C5    single  1.512  0.020  1.512
 PCK  C4   H41   single  0.970  0.020  1.090
 PCK  C4   H42   single  0.970  0.020  1.090
 PCK  C5   N     single  1.509  0.020  1.509
 PCK  C5   H51   single  0.970  0.020  1.090
 PCK  C5   H52   single  0.970  0.020  1.090
 PCK  N    C7    single  1.489  0.020  1.489
 PCK  N    C8    single  1.492  0.020  1.492
 PCK  N    C6    single  1.492  0.020  1.492
 PCK  C7   H71   single  0.970  0.020  1.090
 PCK  C7   H72   single  0.970  0.020  1.090
 PCK  C7   H73   single  0.970  0.020  1.090
 PCK  C8   H81   single  0.970  0.020  1.090
 PCK  C8   H82   single  0.970  0.020  1.090
 PCK  C8   H83   single  0.970  0.020  1.090
 PCK  C6   H61   single  0.970  0.020  1.090
 PCK  C6   H62   single  0.970  0.020  1.090
 PCK  C6   H63   single  0.970  0.020  1.090
 PCK  C3   O3    single  1.422  0.020  1.422
 PCK  C3   H31   single  0.970  0.020  1.090
 PCK  C3   H32   single  0.970  0.020  1.090
 PCK  O3   C11   single  1.326  0.020  1.326
 PCK  C11  O11   double  1.207  0.020  1.207
 PCK  C11  C12   single  1.502  0.020  1.502
 PCK  C12  C13   single  1.518  0.020  1.518
 PCK  C12  H121  single  0.970  0.020  1.090
 PCK  C12  H122  single  0.970  0.020  1.090
 PCK  C13  C14   single  1.524  0.020  1.524
 PCK  C13  H131  single  0.970  0.020  1.090
 PCK  C13  H132  single  0.970  0.020  1.090
 PCK  C14  C15   single  1.522  0.020  1.522
 PCK  C14  H141  single  0.970  0.020  1.090
 PCK  C14  H142  single  0.970  0.020  1.090
 PCK  C15  C16   single  1.523  0.020  1.523
 PCK  C15  H151  single  0.970  0.020  1.090
 PCK  C15  H152  single  0.970  0.020  1.090
 PCK  C16  C17   single  1.524  0.020  1.524
 PCK  C16  H161  single  0.970  0.020  1.090
 PCK  C16  H162  single  0.970  0.020  1.090
 PCK  C17  C18   single  1.524  0.020  1.524
 PCK  C17  H171  single  0.970  0.020  1.090
 PCK  C17  H172  single  0.970  0.020  1.090
 PCK  C18  C19   single  1.522  0.020  1.522
 PCK  C18  H181  single  0.970  0.020  1.090
 PCK  C18  H182  single  0.970  0.020  1.090
 PCK  C19  BR1   single  1.999  0.020  1.999
 PCK  C19  C20   single  1.530  0.020  1.530
 PCK  C19  H19   single  0.970  0.020  1.090
 PCK  C20  BR2   single  1.999  0.020  1.999
 PCK  C20  C21   single  1.522  0.020  1.522
 PCK  C20  H20   single  0.970  0.020  1.090
 PCK  C21  C22   single  1.525  0.020  1.525
 PCK  C21  H211  single  0.970  0.020  1.090
 PCK  C21  H212  single  0.970  0.020  1.090
 PCK  C22  C23   single  1.524  0.020  1.524
 PCK  C22  H221  single  0.970  0.020  1.090
 PCK  C22  H222  single  0.970  0.020  1.090
 PCK  C23  C24   single  1.524  0.020  1.524
 PCK  C23  H231  single  0.970  0.020  1.090
 PCK  C23  H232  single  0.970  0.020  1.090
 PCK  C24  C25   single  1.523  0.020  1.523
 PCK  C24  H241  single  0.970  0.020  1.090
 PCK  C24  H242  single  0.970  0.020  1.090
 PCK  C25  C26   single  1.524  0.020  1.524
 PCK  C25  H251  single  0.970  0.020  1.090
 PCK  C25  H252  single  0.970  0.020  1.090
 PCK  C26  C27   single  1.524  0.020  1.524
 PCK  C26  H261  single  0.970  0.020  1.090
 PCK  C26  H262  single  0.970  0.020  1.090
 PCK  C27  C28   single  1.523  0.020  1.523
 PCK  C27  H271  single  0.970  0.020  1.090
 PCK  C27  H272  single  0.970  0.020  1.090
 PCK  C28  H281  single  0.970  0.020  1.090
 PCK  C28  H282  single  0.970  0.020  1.090
 PCK  C28  H283  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
 PCK  H483  C48  H482  107.61  3.000
 PCK  H483  C48  H481  107.60  3.000
 PCK  H482  C48  H481  107.44  3.000
 PCK  H483  C48  C47   111.61  3.000
 PCK  H482  C48  C47   111.18  3.000
 PCK  H481  C48  C47   111.20  3.000
 PCK  H472  C47  H471  105.98  3.000
 PCK  H472  C47  C46   109.26  3.000
 PCK  H471  C47  C46   109.21  3.000
 PCK  H472  C47  C48   109.57  3.000
 PCK  H471  C47  C48   109.61  3.000
 PCK  C46   C47  C48   112.97  3.000
 PCK  H462  C46  H461  105.94  3.000
 PCK  H462  C46  C45   109.29  3.000
 PCK  H461  C46  C45   109.53  3.000
 PCK  H462  C46  C47   109.27  3.000
 PCK  H461  C46  C47   109.33  3.000
 PCK  C45   C46  C47   113.23  3.000
 PCK  H452  C45  H451  105.93  3.000
 PCK  H452  C45  C44   109.34  3.000
 PCK  H451  C45  C44   109.24  3.000
 PCK  H452  C45  C46   109.39  3.000
 PCK  H451  C45  C46   109.24  3.000
 PCK  C44   C45  C46   113.43  3.000
 PCK  H442  C44  H441  106.04  3.000
 PCK  H442  C44  C43   109.14  3.000
 PCK  H441  C44  C43   109.63  3.000
 PCK  H442  C44  C45   109.37  3.000
 PCK  H441  C44  C45   109.44  3.000
 PCK  C43   C44  C45   112.98  3.000
 PCK  H432  C43  H431  106.03  3.000
 PCK  H432  C43  C42   109.48  3.000
 PCK  H431  C43  C42   109.25  3.000
 PCK  H432  C43  C44   109.48  3.000
 PCK  H431  C43  C44   109.11  3.000
 PCK  C42   C43  C44   113.23  3.000
 PCK  H422  C42  H421  106.52  3.000
 PCK  H422  C42  C41   109.94  3.000
 PCK  H421  C42  C41   109.93  3.000
 PCK  H422  C42  C43   109.10  3.000
 PCK  H421  C42  C43   109.55  3.000
 PCK  C41   C42  C43   111.66  3.000
 PCK  H412  C41  H411  106.42  3.000
 PCK  H412  C41  C40   105.72  3.000
 PCK  H411  C41  C40   110.75  3.000
 PCK  H412  C41  C42   108.59  3.000
 PCK  H411  C41  C42   109.75  3.000
 PCK  C40   C41  C42   115.17  3.000
 PCK  H40   C40  C39   105.91  3.000
 PCK  H40   C40  BR4   104.48  3.000
 PCK  C39   C40  BR4   110.91  3.000
 PCK  H40   C40  C41   109.11  3.000
 PCK  C39   C40  C41   114.89  3.000
 PCK  BR4   C40  C41   110.88  3.000
 PCK  H39   C39  C38   109.08  3.000
 PCK  H39   C39  BR3   104.54  3.000
 PCK  C38   C39  BR3   110.58  3.000
 PCK  H39   C39  C40   105.87  3.000
 PCK  C38   C39  C40   115.15  3.000
 PCK  BR3   C39  C40   110.95  3.000
 PCK  H382  C38  H381  106.40  3.000
 PCK  H382  C38  C37   110.04  3.000
 PCK  H381  C38  C37   108.70  3.000
 PCK  H382  C38  C39   110.85  3.000
 PCK  H381  C38  C39   105.84  3.000
 PCK  C37   C38  C39   114.59  3.000
 PCK  H372  C37  H371  106.50  3.000
 PCK  H372  C37  C36   109.44  3.000
 PCK  H371  C37  C36   108.94  3.000
 PCK  H372  C37  C38   109.53  3.000
 PCK  H371  C37  C38   110.08  3.000
 PCK  C36   C37  C38   112.18  3.000
 PCK  H362  C36  H361  106.24  3.000
 PCK  H362  C36  C35   109.27  3.000
 PCK  H361  C36  C35   109.43  3.000
 PCK  H362  C36  C37   109.50  3.000
 PCK  H361  C36  C37   109.53  3.000
 PCK  C35   C36  C37   112.67  3.000
 PCK  H352  C35  H351  106.16  3.000
 PCK  H352  C35  C34   109.40  3.000
 PCK  H351  C35  C34   109.33  3.000
 PCK  H352  C35  C36   109.29  3.000
 PCK  H351  C35  C36   109.25  3.000
 PCK  C34   C35  C36   113.18  3.000
 PCK  H342  C34  H341  106.18  3.000
 PCK  H342  C34  C33   109.38  3.000
 PCK  H341  C34  C33   109.50  3.000
 PCK  H342  C34  C35   109.49  3.000
 PCK  H341  C34  C35   109.36  3.000
 PCK  C33   C34  C35   112.71  3.000
 PCK  H332  C33  H331  106.52  3.000
 PCK  H332  C33  C32   109.89  3.000
 PCK  H331  C33  C32   109.81  3.000
 PCK  H332  C33  C34   109.34  3.000
 PCK  H331  C33  C34   109.31  3.000
 PCK  C32   C33  C34   111.83  3.000
 PCK  H322  C32  H321  105.46  3.000
 PCK  H322  C32  C31   107.90  3.000
 PCK  H321  C32  C31   108.15  3.000
 PCK  H322  C32  C33   110.59  3.000
 PCK  H321  C32  C33   110.54  3.000
 PCK  C31   C32  C33   113.82  3.000
 PCK  O2    C31  O31   123.61  3.000
 PCK  O2    C31  C32   111.10  3.000
 PCK  O31   C31  C32   125.29  3.000
 PCK  C2    O2   C31   119.31  3.000
 PCK  H2    C2   C3    105.72  3.000
 PCK  H2    C2   C1    106.84  3.000
 PCK  C3    C2   C1    115.01  3.000
 PCK  H2    C2   O2    110.35  3.000
 PCK  C3    C2   O2    107.36  3.000
 PCK  C1    C2   O2    111.39  3.000
 PCK  H12   C1   H11   106.55  3.000
 PCK  H12   C1   O3P   109.85  3.000
 PCK  H11   C1   O3P   113.10  3.000
 PCK  H12   C1   C2    109.28  3.000
 PCK  H11   C1   C2    107.21  3.000
 PCK  O3P   C1   C2    110.70  3.000
 PCK  P     O3P  C1    119.99  3.000
 PCK  O4P   P    O2P   110.46  3.000
 PCK  O4P   P    O1P   108.61  3.000
 PCK  O2P   P    O1P   119.56  3.000
 PCK  O4P   P    O3P    93.55  3.000
 PCK  O2P   P    O3P   110.39  3.000
 PCK  O1P   P    O3P   111.17  3.000
 PCK  C4    O4P  P     118.92  3.000
 PCK  H42   C4   H41   106.05  3.000
 PCK  H42   C4   C5    104.75  3.000
 PCK  H41   C4   C5    110.58  3.000
 PCK  H42   C4   O4P   109.73  3.000
 PCK  H41   C4   O4P   112.85  3.000
 PCK  C5    C4   O4P   112.36  3.000
 PCK  H52   C5   H51   107.89  3.000
 PCK  H52   C5   N     106.38  3.000
 PCK  H51   C5   N     106.03  3.000
 PCK  H52   C5   C4    110.90  3.000
 PCK  H51   C5   C4    107.48  3.000
 PCK  N     C5   C4    117.72  3.000
 PCK  C6    N    C8    108.32  3.000
 PCK  C6    N    C7    109.34  3.000
 PCK  C8    N    C7    108.89  3.000
 PCK  C6    N    C5    111.97  3.000
 PCK  C8    N    C5    106.98  3.000
 PCK  C7    N    C5    111.22  3.000
 PCK  H73   C7   H72   109.55  3.000
 PCK  H73   C7   H71   110.31  3.000
 PCK  H72   C7   H71   109.40  3.000
 PCK  H73   C7   N     109.66  3.000
 PCK  H72   C7   N     108.52  3.000
 PCK  H71   C7   N     109.36  3.000
 PCK  H83   C8   H82   109.77  3.000
 PCK  H83   C8   H81   109.73  3.000
 PCK  H82   C8   H81   109.73  3.000
 PCK  H83   C8   N     109.25  3.000
 PCK  H82   C8   N     109.14  3.000
 PCK  H81   C8   N     109.21  3.000
 PCK  H63   C6   H62   109.42  3.000
 PCK  H63   C6   H61   110.31  3.000
 PCK  H62   C6   H61   109.56  3.000
 PCK  H63   C6   N     109.26  3.000
 PCK  H62   C6   N     108.25  3.000
 PCK  H61   C6   N     110.00  3.000
 PCK  H32   C3   H31   107.62  3.000
 PCK  H32   C3   O3    110.15  3.000
 PCK  H31   C3   O3    111.14  3.000
 PCK  H32   C3   C2    109.97  3.000
 PCK  H31   C3   C2    108.16  3.000
 PCK  O3    C3   C2    109.76  3.000
 PCK  C11   O3   C3    118.10  3.000
 PCK  C12   C11  O11   125.41  3.000
 PCK  C12   C11  O3    111.29  3.000
 PCK  O11   C11  O3    123.29  3.000
 PCK  H122  C12  H121  105.82  3.000
 PCK  H122  C12  C13   110.95  3.000
 PCK  H121  C12  C13   110.66  3.000
 PCK  H122  C12  C11   106.10  3.000
 PCK  H121  C12  C11   108.77  3.000
 PCK  C13   C12  C11   114.12  3.000
 PCK  H132  C13  H131  106.45  3.000
 PCK  H132  C13  C14   109.33  3.000
 PCK  H131  C13  C14   109.24  3.000
 PCK  H132  C13  C12   110.04  3.000
 PCK  H131  C13  C12   109.86  3.000
 PCK  C14   C13  C12   111.78  3.000
 PCK  H142  C14  H141  106.16  3.000
 PCK  H142  C14  C15   109.45  3.000
 PCK  H141  C14  C15   109.36  3.000
 PCK  H142  C14  C13   109.22  3.000
 PCK  H141  C14  C13   109.71  3.000
 PCK  C15   C14  C13   112.72  3.000
 PCK  H152  C15  H151  106.09  3.000
 PCK  H152  C15  C16   109.20  3.000
 PCK  H151  C15  C16   109.35  3.000
 PCK  H152  C15  C14   109.23  3.000
 PCK  H151  C15  C14   109.26  3.000
 PCK  C16   C15  C14   113.44  3.000
 PCK  H162  C16  H161  106.16  3.000
 PCK  H162  C16  C17   109.80  3.000
 PCK  H161  C16  C17   109.32  3.000
 PCK  H162  C16  C15   109.43  3.000
 PCK  H161  C16  C15   109.44  3.000
 PCK  C17   C16  C15   112.48  3.000
 PCK  H172  C17  H171  106.44  3.000
 PCK  H172  C17  C18   110.83  3.000
 PCK  H171  C17  C18   109.21  3.000
 PCK  H172  C17  C16   108.80  3.000
 PCK  H171  C17  C16   109.38  3.000
 PCK  C18   C17  C16   112.02  3.000
 PCK  H182  C18  H181  106.32  3.000
 PCK  H182  C18  C19   107.56  3.000
 PCK  H181  C18  C19   109.65  3.000
 PCK  H182  C18  C17   107.22  3.000
 PCK  H181  C18  C17   110.78  3.000
 PCK  C19   C18  C17   114.88  3.000
 PCK  H19   C19  C20   110.04  3.000
 PCK  H19   C19  BR1   104.64  3.000
 PCK  C20   C19  BR1   106.81  3.000
 PCK  H19   C19  C18   111.13  3.000
 PCK  C20   C19  C18   115.98  3.000
 PCK  BR1   C19  C18   107.49  3.000
 PCK  H20   C20  C21   111.23  3.000
 PCK  H20   C20  BR2   104.63  3.000
 PCK  C21   C20  BR2   107.50  3.000
 PCK  H20   C20  C19   110.11  3.000
 PCK  C21   C20  C19   115.71  3.000
 PCK  BR2   C20  C19   106.94  3.000
 PCK  H212  C21  H211  106.27  3.000
 PCK  H212  C21  C22   107.16  3.000
 PCK  H211  C21  C22   110.70  3.000
 PCK  H212  C21  C20   107.53  3.000
 PCK  H211  C21  C20   109.59  3.000
 PCK  C22   C21  C20   115.14  3.000
 PCK  H222  C22  H221  106.46  3.000
 PCK  H222  C22  C23   108.88  3.000
 PCK  H221  C22  C23   109.46  3.000
 PCK  H222  C22  C21   110.87  3.000
 PCK  H221  C22  C21   109.25  3.000
 PCK  C23   C22  C21   111.77  3.000
 PCK  H232  C23  H231  106.12  3.000
 PCK  H232  C23  C24   109.39  3.000
 PCK  H231  C23  C24   109.34  3.000
 PCK  H232  C23  C22   109.70  3.000
 PCK  H231  C23  C22   109.23  3.000
 PCK  C24   C23  C22   112.84  3.000
 PCK  H242  C24  H241  106.04  3.000
 PCK  H242  C24  C25   109.31  3.000
 PCK  H241  C24  C25   109.39  3.000
 PCK  H242  C24  C23   109.18  3.000
 PCK  H241  C24  C23   109.36  3.000
 PCK  C25   C24  C23   113.31  3.000
 PCK  H252  C25  H251  106.05  3.000
 PCK  H252  C25  C26   109.29  3.000
 PCK  H251  C25  C26   109.35  3.000
 PCK  H252  C25  C24   109.48  3.000
 PCK  H251  C25  C24   109.27  3.000
 PCK  C26   C25  C24   113.15  3.000
 PCK  H262  C26  H261  105.99  3.000
 PCK  H262  C26  C27   109.28  3.000
 PCK  H261  C26  C27   109.30  3.000
 PCK  H262  C26  C25   109.25  3.000
 PCK  H261  C26  C25   109.35  3.000
 PCK  C27   C26  C25   113.39  3.000
 PCK  H272  C27  H271  106.02  3.000
 PCK  H272  C27  C28   109.43  3.000
 PCK  H271  C27  C28   109.69  3.000
 PCK  H272  C27  C26   109.31  3.000
 PCK  H271  C27  C26   109.26  3.000
 PCK  C28   C27  C26   112.89  3.000
 PCK  H283  C28  H282  107.46  3.000
 PCK  H283  C28  H281  107.60  3.000
 PCK  H282  C28  H281  107.66  3.000
 PCK  H283  C28  C27   111.04  3.000
 PCK  H282  C28  C27   111.26  3.000
 PCK  H281  C28  C27   111.63  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
 PCK  Var_01  C45   C46  C47  C48  -179.18  30.0  3
 PCK  Var_02  C44   C45  C46  C47   179.83  30.0  3
 PCK  Var_03  C43   C44  C45  C46  -177.66  30.0  3
 PCK  Var_04  C42   C43  C44  C45  -179.90  30.0  3
 PCK  Var_05  C41   C42  C43  C44  -175.08  30.0  3
 PCK  Var_06  C40   C41  C42  C43  -172.00  30.0  3
 PCK  Var_07  C36   C37  C38  C39  -172.47  30.0  3
 PCK  Var_08  C35   C36  C37  C38  -178.23  30.0  3
 PCK  Var_09  C34   C35  C36  C37  -179.51  30.0  3
 PCK  Var_10  C33   C34  C35  C36  -179.37  30.0  3
 PCK  Var_11  C32   C33  C34  C35  -179.69  30.0  3
 PCK  Var_12  C31   C32  C33  C34  -179.46  30.0  3
 PCK  Var_13  O31   C31  C32  C33    -0.14  30.0  3
 PCK  Var_14  O1P   P    O3P  C1   -100.15  30.0  3
 PCK  Var_15  C5    C4   O4P  P    -134.26  30.0  3
 PCK  Var_16  N     C5   C4   O4P    70.04  30.0  3
 PCK  Var_17  C7    N    C5   C4     52.51  30.0  3
 PCK  Var_18  O11   C11  O3   C3     -3.57  30.0  3
 PCK  Var_19  C13   C12  C11  O3    175.24  30.0  3
 PCK  Var_20  C14   C13  C12  C11   176.83  30.0  3
 PCK  Var_21  C15   C14  C13  C12   179.84  30.0  3
 PCK  Var_22  C16   C15  C14  C13   179.38  30.0  3
 PCK  Var_23  C17   C16  C15  C14   178.77  30.0  3
 PCK  Var_24  C18   C17  C16  C15  -179.92  30.0  3
 PCK  Var_25  C19   C18  C17  C16  -174.08  30.0  3
 PCK  Var_26  C23   C22  C21  C20   174.11  30.0  3
 PCK  Var_27  C24   C23  C22  C21   179.70  30.0  3
 PCK  Var_28  C25   C24  C23  C22  -178.51  30.0  3
 PCK  Var_29  C26   C25  C24  C23   179.85  30.0  3
 PCK  Var_30  C27   C26  C25  C24  -179.01  30.0  3
 PCK  Var_31  C28   C27  C26  C25  -179.53  30.0  3
 PCK  Var_32  H481  C48  C47  C46   -59.55  30.0  3
 PCK  Var_33  H11   C1   O3P  P      25.59  30.0  1
 PCK  Var_34  H71   C7   N    C5     52.40  30.0  3
 PCK  Var_35  H81   C8   N    C5     58.70  30.0  3
 PCK  Var_36  H61   C6   N    C5     70.86  30.0  3
 PCK  Var_37  H31   C3   O3   C11   -46.37  30.0  1
 PCK  Var_38  H281  C28  C27  C26  -178.91  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
 PCK  chir_01  C40  C41  BR4  C39  positiv
 PCK  chir_02  C39  BR3  C38  C40  negativ
 PCK  chir_03  C2   O2   C1   C3   negativ
 PCK  chir_05  C19  C18  BR1  C20  positiv
 PCK  chir_06  C20  BR2  C21  C19  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
 PCK  plan-1  C32  0.020
 PCK  plan-1  C31  0.020
 PCK  plan-1  O31  0.020
 PCK  plan-1  O2   0.020
 PCK  plan-2  O3   0.020
 PCK  plan-2  C11  0.020
 PCK  plan-2  O11  0.020
 PCK  plan-2  C12  0.020

