# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 21:49:51 2022
#   Inital geometry file: a 302 line input string
#   Ligand name: (4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PCW  PCW  '(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide'  ligand  138  54  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PCW
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
 PCW  C1    C  CH2    0  -0.198   -0.1016  -5.9228   1.6312
 PCW  C2    C  CH1    0  -0.035   -0.6166  -5.0440   2.7644
 PCW  C3    C  CH2    0  -0.200    0.4403  -4.3818   3.6157
 PCW  C4    C  CH2    0  -0.189   -0.6048  -2.3353  -1.6692
 PCW  C5    C  CH2    0  -0.341    0.2833  -1.1265  -1.8596
 PCW  C6    C  CH3    0  -0.578    1.7473  -2.3586  -3.4374
 PCW  C7    C  CH3    0  -0.549    2.2601  -0.0819  -2.7790
 PCW  C8    C  CH3    0  -0.552    2.5526  -1.8838  -1.1972
 PCW  C11   C  C      0   0.618    2.1728  -2.8028   3.4324
 PCW  C12   C  CH2    0  -0.596    2.9096  -1.9141   2.4684
 PCW  C13   C  CH2    0  -0.412    3.8749  -0.9504   3.1359
 PCW  C14   C  CH2    0  -0.421    4.6180  -0.0867   2.1237
 PCW  C15   C  CH2    0  -0.412    5.5545   0.9108   2.7921
 PCW  C16   C  CH2    0  -0.414    6.3256   1.7852   1.8109
 PCW  C17   C  CH2    0  -0.414    7.2401   2.7808   2.5128
 PCW  C18   C  CH2    0  -0.488    8.0142   3.6808   1.5474
 PCW  C19   C  C1     0  -0.216    8.8418   4.6923   2.2778
 PCW  C20   C  C1     0  -0.212   10.1688   4.8141   2.2806
 PCW  C21   C  CH2    0  -0.488   11.1661   4.0066   1.5102
 PCW  C22   C  CH2    0  -0.414   12.0410   4.8840   0.6123
 PCW  C23   C  CH2    0  -0.413   13.0702   4.0863  -0.1777
 PCW  C24   C  CH2    0  -0.412   13.9771   4.9615  -1.0352
 PCW  C25   C  CH2    0  -0.411   14.9837   4.1626  -1.8537
 PCW  C26   C  CH2    0  -0.406   15.9114   5.0370  -2.6892
 PCW  C27   C  CH2    0  -0.419   16.8984   4.2361  -3.5301
 PCW  C28   C  CH3    0  -0.663   17.8273   5.1172  -4.3545
 PCW  C32   C  CH2    0  -0.578   -3.4422  -3.1390   1.3615
 PCW  C33   C  CH2    0  -0.418   -4.7974  -3.4940   0.7741
 PCW  C34   C  CH2    0  -0.416   -5.4840  -2.2886   0.1452
 PCW  C35   C  CH2    0  -0.413   -6.8834  -2.6114  -0.3636
 PCW  C36   C  CH2    0  -0.413   -7.5960  -1.4144  -0.9794
 PCW  C37   C  CH2    0  -0.413   -9.0286  -1.7285  -1.3928
 PCW  C38   C  CH2    0  -0.489   -9.7439  -0.5384  -2.0340
 PCW  C39   C  C1     0  -0.214  -11.1555  -0.8711  -2.4053
 PCW  C40   C  C1     0  -0.213  -12.2726  -0.3322  -1.9175
 PCW  C41   C  CH2    0  -0.489  -12.3913   0.7781  -0.9205
 PCW  C42   C  CH2    0  -0.413  -13.0995   1.9991  -1.5109
 PCW  C43   C  CH2    0  -0.413  -13.2510   3.1431  -0.5169
 PCW  C44   C  CH2    0  -0.412  -13.9651   4.3519  -1.1094
 PCW  C45   C  CH2    0  -0.411  -14.0990   5.5151  -0.1348
 PCW  C46   C  CH2    0  -0.406  -14.8170   6.7178  -0.7349
 PCW  C47   C  CH2    0  -0.420  -14.9406   7.8921   0.2282
 PCW  C48   C  CH3    0  -0.661  -15.6455   9.0912  -0.3912
 PCW  N     N  NT     1  -0.376    1.7010  -1.3831  -2.3129
 PCW  O2    O  O2     0  -0.467   -1.4667  -4.0192   2.2575
 PCW  O3    O  O2     0  -0.440    1.2251  -3.4999   2.8198
 PCW  O11   O  O      0  -0.457    2.4054  -2.8919   4.6128
 PCW  O31   O  O      0  -0.461   -3.2564  -5.3601   2.2727
 PCW  O1P   O  OP    -1  -0.771   -1.8144  -5.1321  -0.6159
 PCW  O2P   O  O      0  -0.778    0.4086  -5.2138  -1.9612
 PCW  O3P   O  O2     0  -0.598    0.4833  -5.1970   0.5731
 PCW  O4P   O  O2     0  -0.603   -0.1697  -3.1399  -0.6008
 PCW  P     P  P      0   1.383   -0.3672  -4.7727  -0.7539
 PCW  H11   H  HCH2   0   0.238    0.6615  -6.5894   2.0420
 PCW  H12   H  HCH2   0   0.236   -0.9194  -6.5534   1.2770
 PCW  H2    H  HCH1   0   0.262   -1.1659  -5.7011   3.4473
 PCW  H31   H  HCH2   0   0.245    1.0662  -5.1595   4.0607
 PCW  H32   H  HCH2   0   0.254   -0.0376  -3.8337   4.4319
 PCW  H41   H  HCH2   0   0.237   -0.6892  -2.8881  -2.6091
 PCW  H42   H  HCH2   0   0.253   -1.6007  -1.9274  -1.4637
 PCW  H51   H  HCH2   0   0.304   -0.1756  -0.5033  -2.6276
 PCW  H52   H  HCH2   0   0.302    0.3483  -0.5380  -0.9443
 PCW  H61   H  HCH3   0   0.292    1.0750  -2.0292  -4.2258
 PCW  H62   H  HCH3   0   0.295    2.7635  -2.3931  -3.8213
 PCW  H63   H  HCH3   0   0.303    1.4576  -3.3451  -3.0836
 PCW  H71   H  HCH3   0   0.294    2.1519   0.6564  -1.9889
 PCW  H72   H  HCH3   0   0.295    3.3118  -0.2110  -3.0185
 PCW  H73   H  HCH3   0   0.296    1.7180   0.2438  -3.6623
 PCW  H81   H  HCH3   0   0.309    2.1625  -2.8244  -0.8274
 PCW  H82   H  HCH3   0   0.292    3.5652  -2.0193  -1.5690
 PCW  H83   H  HCH3   0   0.272    2.5546  -1.1455  -0.3998
 PCW  H121  H  HCH2   0   0.264    2.1708  -1.3718   1.8720
 PCW  H122  H  HCH2   0   0.275    3.4425  -2.5626   1.7638
 PCW  H131  H  HCH2   0   0.227    4.6004  -1.5070   3.7343
 PCW  H132  H  HCH2   0   0.225    3.3308  -0.3048   3.8309
 PCW  H141  H  HCH2   0   0.211    3.8970   0.4529   1.4989
 PCW  H142  H  HCH2   0   0.214    5.1882  -0.7301   1.4444
 PCW  H151  H  HCH2   0   0.211    6.2650   0.3685   3.4257
 PCW  H152  H  HCH2   0   0.210    4.9762   1.5515   3.4670
 PCW  H161  H  HCH2   0   0.210    5.6201   2.3264   1.1708
 PCW  H162  H  HCH2   0   0.210    6.9184   1.1494   1.1441
 PCW  H171  H  HCH2   0   0.216    7.9517   2.2399   3.1452
 PCW  H172  H  HCH2   0   0.213    6.6451   3.4049   3.1884
 PCW  H181  H  HCH2   0   0.226    7.2971   4.2019   0.9031
 PCW  H182  H  HCH2   0   0.229    8.6302   3.0644   0.8893
 PCW  H19   H  H      0   0.226    8.2744   5.3834   2.8970
 PCW  H20   H  H      0   0.226   10.5980   5.6026   2.8949
 PCW  H211  H  HCH2   0   0.229   10.6761   3.2399   0.9057
 PCW  H212  H  HCH2   0   0.227   11.8160   3.4728   2.2131
 PCW  H221  H  HCH2   0   0.212   12.5515   5.6323   1.2287
 PCW  H222  H  HCH2   0   0.216   11.4020   5.4423  -0.0793
 PCW  H231  H  HCH2   0   0.208   12.5535   3.3623  -0.8177
 PCW  H232  H  HCH2   0   0.208   13.6835   3.4978   0.5135
 PCW  H241  H  HCH2   0   0.207   14.5113   5.6677  -0.3895
 PCW  H242  H  HCH2   0   0.207   13.3639   5.5700  -1.7090
 PCW  H251  H  HCH2   0   0.206   14.4468   3.4714  -2.5132
 PCW  H252  H  HCH2   0   0.206   15.5831   3.5379  -1.1823
 PCW  H261  H  HCH2   0   0.206   16.4641   5.7136  -2.0275
 PCW  H262  H  HCH2   0   0.205   15.3129   5.6774  -3.3468
 PCW  H271  H  HCH2   0   0.210   16.3452   3.5643  -4.1940
 PCW  H272  H  HCH2   0   0.210   17.4925   3.5922  -2.8742
 PCW  H281  H  HCH3   0   0.226   18.5103   4.5225  -4.9622
 PCW  H282  H  HCH3   0   0.215   17.2631   5.7641  -5.0291
 PCW  H283  H  HCH3   0   0.216   18.4321   5.7602  -3.7126
 PCW  H321  H  HCH2   0   0.264   -3.5558  -2.3688   2.1330
 PCW  H322  H  HCH2   0   0.268   -2.7893  -2.7079   0.6007
 PCW  H331  H  HCH2   0   0.224   -4.6703  -4.2762   0.0210
 PCW  H332  H  HCH2   0   0.218   -5.4412  -3.9109   1.5531
 PCW  H341  H  HCH2   0   0.210   -5.5472  -1.4774   0.8789
 PCW  H342  H  HCH2   0   0.210   -4.8708  -1.9064  -0.6786
 PCW  H351  H  HCH2   0   0.210   -6.8252  -3.4184  -1.1018
 PCW  H352  H  HCH2   0   0.208   -7.4829  -3.0019   0.4665
 PCW  H361  H  HCH2   0   0.209   -7.6035  -0.5864  -0.2621
 PCW  H362  H  HCH2   0   0.210   -7.0306  -1.0606  -1.8486
 PCW  H371  H  HCH2   0   0.213   -9.0318  -2.5722  -2.0910
 PCW  H372  H  HCH2   0   0.215   -9.5941  -2.0558  -0.5144
 PCW  H381  H  HCH2   0   0.228   -9.7077   0.3176  -1.3562
 PCW  H382  H  HCH2   0   0.227   -9.1934  -0.2429  -2.9342
 PCW  H39   H  H      0   0.226  -11.2611  -1.6642  -3.1415
 PCW  H40   H  H      0   0.226  -13.2191  -0.7137  -2.2931
 PCW  H411  H  HCH2   0   0.227  -12.9626   0.4277  -0.0535
 PCW  H412  H  HCH2   0   0.229  -11.4107   1.0749  -0.5419
 PCW  H421  H  HCH2   0   0.215  -12.5412   2.3473  -2.3861
 PCW  H422  H  HCH2   0   0.212  -14.0873   1.7013  -1.8781
 PCW  H431  H  HCH2   0   0.209  -13.7995   2.7935   0.3649
 PCW  H432  H  HCH2   0   0.208  -12.2610   3.4456  -0.1585
 PCW  H441  H  HCH2   0   0.207  -13.4258   4.6878  -2.0023
 PCW  H442  H  HCH2   0   0.207  -14.9605   4.0501  -1.4533
 PCW  H451  H  HCH2   0   0.206  -14.6357   5.1822   0.7608
 PCW  H452  H  HCH2   0   0.206  -13.1031   5.8201   0.2050
 PCW  H461  H  HCH2   0   0.205  -14.2859   7.0431  -1.6367
 PCW  H462  H  HCH2   0   0.206  -15.8165   6.4147  -1.0662
 PCW  H471  H  HCH2   0   0.210  -15.4804   7.5705   1.1245
 PCW  H472  H  HCH2   0   0.210  -13.9430   8.1888   0.5665
 PCW  H481  H  HCH3   0   0.215  -15.1141   9.4422  -1.2777
 PCW  H482  H  HCH3   0   0.215  -16.6618   8.8367  -0.6975
 PCW  H483  H  HCH3   0   0.225  -15.7110   9.9258   0.3078
 PCW  C31   C  C      0   0.630   -2.7391  -4.3099   1.9867

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
 PCW  C1   C2    single  1.524  0.020  1.524
 PCW  C1   O3P   single  1.410  0.020  1.410
 PCW  C1   H11   single  0.970  0.020  1.090
 PCW  C1   H12   single  0.970  0.020  1.090
 PCW  C2   C3    single  1.510  0.020  1.510
 PCW  C2   O2    single  1.425  0.020  1.425
 PCW  C2   H2    single  0.970  0.020  1.090
 PCW  C3   O3    single  1.424  0.020  1.424
 PCW  C3   H31   single  0.970  0.020  1.090
 PCW  C3   H32   single  0.970  0.020  1.090
 PCW  C4   C5    single  1.512  0.020  1.512
 PCW  C4   O4P   single  1.406  0.020  1.406
 PCW  C4   H41   single  0.970  0.020  1.090
 PCW  C4   H42   single  0.970  0.020  1.090
 PCW  C5   N     single  1.510  0.020  1.510
 PCW  C5   H51   single  0.970  0.020  1.090
 PCW  C5   H52   single  0.970  0.020  1.090
 PCW  C6   N     single  1.489  0.020  1.489
 PCW  C6   H61   single  0.970  0.020  1.090
 PCW  C6   H62   single  0.970  0.020  1.090
 PCW  C6   H63   single  0.970  0.020  1.090
 PCW  C7   N     single  1.491  0.020  1.491
 PCW  C7   H71   single  0.970  0.020  1.090
 PCW  C7   H72   single  0.970  0.020  1.090
 PCW  C7   H73   single  0.970  0.020  1.090
 PCW  C8   N     single  1.490  0.020  1.490
 PCW  C8   H81   single  0.970  0.020  1.090
 PCW  C8   H82   single  0.970  0.020  1.090
 PCW  C8   H83   single  0.970  0.020  1.090
 PCW  C11  C12   single  1.504  0.020  1.504
 PCW  C11  O3    single  1.326  0.020  1.326
 PCW  C11  O11   double  1.206  0.020  1.206
 PCW  C12  C13   single  1.519  0.020  1.519
 PCW  C12  H121  single  0.970  0.020  1.090
 PCW  C12  H122  single  0.970  0.020  1.090
 PCW  C13  C14   single  1.524  0.020  1.524
 PCW  C13  H131  single  0.970  0.020  1.090
 PCW  C13  H132  single  0.970  0.020  1.090
 PCW  C14  C15   single  1.523  0.020  1.523
 PCW  C14  H141  single  0.970  0.020  1.090
 PCW  C14  H142  single  0.970  0.020  1.090
 PCW  C15  C16   single  1.524  0.020  1.524
 PCW  C15  H151  single  0.970  0.020  1.090
 PCW  C15  H152  single  0.970  0.020  1.090
 PCW  C16  C17   single  1.523  0.020  1.523
 PCW  C16  H161  single  0.970  0.020  1.090
 PCW  C16  H162  single  0.970  0.020  1.090
 PCW  C17  C18   single  1.530  0.020  1.530
 PCW  C17  H171  single  0.970  0.020  1.090
 PCW  C17  H172  single  0.970  0.020  1.090
 PCW  C18  C19   single  1.497  0.020  1.497
 PCW  C18  H181  single  0.970  0.020  1.090
 PCW  C18  H182  single  0.970  0.020  1.090
 PCW  C19  C20   double  1.333  0.020  1.333
 PCW  C19  H19   single  0.930  0.020  1.080
 PCW  C20  C21   single  1.497  0.020  1.497
 PCW  C20  H20   single  0.930  0.020  1.080
 PCW  C21  C22   single  1.530  0.020  1.530
 PCW  C21  H211  single  0.970  0.020  1.090
 PCW  C21  H212  single  0.970  0.020  1.090
 PCW  C22  C23   single  1.523  0.020  1.523
 PCW  C22  H221  single  0.970  0.020  1.090
 PCW  C22  H222  single  0.970  0.020  1.090
 PCW  C23  C24   single  1.524  0.020  1.524
 PCW  C23  H231  single  0.970  0.020  1.090
 PCW  C23  H232  single  0.970  0.020  1.090
 PCW  C24  C25   single  1.524  0.020  1.524
 PCW  C24  H241  single  0.970  0.020  1.090
 PCW  C24  H242  single  0.970  0.020  1.090
 PCW  C25  C26   single  1.524  0.020  1.524
 PCW  C25  H251  single  0.970  0.020  1.090
 PCW  C25  H252  single  0.970  0.020  1.090
 PCW  C26  C27   single  1.524  0.020  1.524
 PCW  C26  H261  single  0.970  0.020  1.090
 PCW  C26  H262  single  0.970  0.020  1.090
 PCW  C27  C28   single  1.523  0.020  1.523
 PCW  C27  H271  single  0.970  0.020  1.090
 PCW  C27  H272  single  0.970  0.020  1.090
 PCW  C28  H281  single  0.970  0.020  1.090
 PCW  C28  H282  single  0.970  0.020  1.090
 PCW  C28  H283  single  0.970  0.020  1.090
 PCW  C31  C32   single  1.502  0.020  1.502
 PCW  C31  O2    single  1.333  0.020  1.333
 PCW  C31  O31   double  1.205  0.020  1.205
 PCW  C32  C33   single  1.519  0.020  1.519
 PCW  C32  H321  single  0.970  0.020  1.090
 PCW  C32  H322  single  0.970  0.020  1.090
 PCW  C33  C34   single  1.523  0.020  1.523
 PCW  C33  H331  single  0.970  0.020  1.090
 PCW  C33  H332  single  0.970  0.020  1.090
 PCW  C34  C35   single  1.524  0.020  1.524
 PCW  C34  H341  single  0.970  0.020  1.090
 PCW  C34  H342  single  0.970  0.020  1.090
 PCW  C35  C36   single  1.523  0.020  1.523
 PCW  C35  H351  single  0.970  0.020  1.090
 PCW  C35  H352  single  0.970  0.020  1.090
 PCW  C36  C37   single  1.524  0.020  1.524
 PCW  C36  H361  single  0.970  0.020  1.090
 PCW  C36  H362  single  0.970  0.020  1.090
 PCW  C37  C38   single  1.529  0.020  1.529
 PCW  C37  H371  single  0.970  0.020  1.090
 PCW  C37  H372  single  0.970  0.020  1.090
 PCW  C38  C39   single  1.497  0.020  1.497
 PCW  C38  H381  single  0.970  0.020  1.090
 PCW  C38  H382  single  0.970  0.020  1.090
 PCW  C39  C40   double  1.333  0.020  1.333
 PCW  C39  H39   single  0.930  0.020  1.080
 PCW  C40  C41   single  1.497  0.020  1.497
 PCW  C40  H40   single  0.930  0.020  1.080
 PCW  C41  C42   single  1.530  0.020  1.530
 PCW  C41  H411  single  0.970  0.020  1.090
 PCW  C41  H412  single  0.970  0.020  1.090
 PCW  C42  C43   single  1.523  0.020  1.523
 PCW  C42  H421  single  0.970  0.020  1.090
 PCW  C42  H422  single  0.970  0.020  1.090
 PCW  C43  C44   single  1.524  0.020  1.524
 PCW  C43  H431  single  0.970  0.020  1.090
 PCW  C43  H432  single  0.970  0.020  1.090
 PCW  C44  C45   single  1.523  0.020  1.523
 PCW  C44  H441  single  0.970  0.020  1.090
 PCW  C44  H442  single  0.970  0.020  1.090
 PCW  C45  C46   single  1.524  0.020  1.524
 PCW  C45  H451  single  0.970  0.020  1.090
 PCW  C45  H452  single  0.970  0.020  1.090
 PCW  C46  C47   single  1.524  0.020  1.524
 PCW  C46  H461  single  0.970  0.020  1.090
 PCW  C46  H462  single  0.970  0.020  1.090
 PCW  C47  C48   single  1.523  0.020  1.523
 PCW  C47  H471  single  0.970  0.020  1.090
 PCW  C47  H472  single  0.970  0.020  1.090
 PCW  C48  H481  single  0.970  0.020  1.090
 PCW  C48  H482  single  0.970  0.020  1.090
 PCW  C48  H483  single  0.970  0.020  1.090
 PCW  O1P  P     deloc   1.498  0.020  1.498
 PCW  O2P  P     deloc   1.501  0.020  1.501
 PCW  O3P  P     single  1.632  0.020  1.632
 PCW  O4P  P     single  1.652  0.020  1.652

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
 PCW  H12   C1   H11   107.01  3.000
 PCW  H12   C1   O3P   111.38  3.000
 PCW  H11   C1   O3P   107.84  3.000
 PCW  H12   C1   C2    108.74  3.000
 PCW  H11   C1   C2    107.94  3.000
 PCW  O3P   C1   C2    113.67  3.000
 PCW  H2    C2   O2    110.74  3.000
 PCW  H2    C2   C3    105.23  3.000
 PCW  O2    C2   C3    107.62  3.000
 PCW  H2    C2   C1    106.69  3.000
 PCW  O2    C2   C1    110.60  3.000
 PCW  C3    C2   C1    115.83  3.000
 PCW  H32   C3   H31   107.65  3.000
 PCW  H32   C3   O3    110.36  3.000
 PCW  H31   C3   O3    110.65  3.000
 PCW  H32   C3   C2    109.56  3.000
 PCW  H31   C3   C2    108.56  3.000
 PCW  O3    C3   C2    110.02  3.000
 PCW  H42   C4   H41   106.22  3.000
 PCW  H42   C4   O4P   110.59  3.000
 PCW  H41   C4   O4P   112.80  3.000
 PCW  H42   C4   C5    105.06  3.000
 PCW  H41   C4   C5    109.95  3.000
 PCW  O4P   C4   C5    111.80  3.000
 PCW  H52   C5   H51   107.94  3.000
 PCW  H52   C5   N     106.72  3.000
 PCW  H51   C5   N     106.31  3.000
 PCW  H52   C5   C4    111.15  3.000
 PCW  H51   C5   C4    107.36  3.000
 PCW  N     C5   C4    116.95  3.000
 PCW  H63   C6   H62   109.58  3.000
 PCW  H63   C6   H61   110.25  3.000
 PCW  H62   C6   H61   109.37  3.000
 PCW  H63   C6   N     109.90  3.000
 PCW  H62   C6   N     108.45  3.000
 PCW  H61   C6   N     109.26  3.000
 PCW  H73   C7   H72   109.84  3.000
 PCW  H73   C7   H71   109.74  3.000
 PCW  H72   C7   H71   109.72  3.000
 PCW  H73   C7   N     109.19  3.000
 PCW  H72   C7   N     109.16  3.000
 PCW  H71   C7   N     109.17  3.000
 PCW  H83   C8   H82   109.50  3.000
 PCW  H83   C8   H81   109.88  3.000
 PCW  H82   C8   H81   110.12  3.000
 PCW  H83   C8   N     108.79  3.000
 PCW  H82   C8   N     108.55  3.000
 PCW  H81   C8   N     109.97  3.000
 PCW  O11   C11  O3    123.43  3.000
 PCW  O11   C11  C12   125.19  3.000
 PCW  O3    C11  C12   111.38  3.000
 PCW  H122  C12  H121  105.74  3.000
 PCW  H122  C12  C13   110.43  3.000
 PCW  H121  C12  C13   110.76  3.000
 PCW  H122  C12  C11   107.50  3.000
 PCW  H121  C12  C11   108.16  3.000
 PCW  C13   C12  C11   113.87  3.000
 PCW  H132  C13  H131  106.44  3.000
 PCW  H132  C13  C14   109.28  3.000
 PCW  H131  C13  C14   109.19  3.000
 PCW  H132  C13  C12   109.74  3.000
 PCW  H131  C13  C12   109.84  3.000
 PCW  C14   C13  C12   112.19  3.000
 PCW  H142  C14  H141  106.14  3.000
 PCW  H142  C14  C15   109.68  3.000
 PCW  H141  C14  C15   109.41  3.000
 PCW  H142  C14  C13   109.43  3.000
 PCW  H141  C14  C13   109.69  3.000
 PCW  C15   C14  C13   112.31  3.000
 PCW  H152  C15  H151  105.99  3.000
 PCW  H152  C15  C16   109.16  3.000
 PCW  H151  C15  C16   109.16  3.000
 PCW  H152  C15  C14   109.19  3.000
 PCW  H151  C15  C14   109.17  3.000
 PCW  C16   C15  C14   113.86  3.000
 PCW  H162  C16  H161  106.23  3.000
 PCW  H162  C16  C17   109.57  3.000
 PCW  H161  C16  C17   109.45  3.000
 PCW  H162  C16  C15   109.43  3.000
 PCW  H161  C16  C15   109.50  3.000
 PCW  C17   C16  C15   112.46  3.000
 PCW  H172  C17  H171  106.16  3.000
 PCW  H172  C17  C18   109.19  3.000
 PCW  H171  C17  C18   109.04  3.000
 PCW  H172  C17  C16   109.30  3.000
 PCW  H171  C17  C16   109.48  3.000
 PCW  C18   C17  C16   113.42  3.000
 PCW  H182  C18  H181  106.45  3.000
 PCW  H182  C18  C19   111.32  3.000
 PCW  H181  C18  C19   109.11  3.000
 PCW  H182  C18  C17   109.48  3.000
 PCW  H181  C18  C17   108.64  3.000
 PCW  C19   C18  C17   111.67  3.000
 PCW  H19   C19  C20   117.40  3.000
 PCW  H19   C19  C18   114.75  3.000
 PCW  C20   C19  C18   127.82  3.000
 PCW  H20   C20  C21   114.76  3.000
 PCW  H20   C20  C19   117.41  3.000
 PCW  C21   C20  C19   127.82  3.000
 PCW  H212  C21  H211  106.20  3.000
 PCW  H212  C21  C22   108.46  3.000
 PCW  H211  C21  C22   109.53  3.000
 PCW  H212  C21  C20   109.13  3.000
 PCW  H211  C21  C20   111.38  3.000
 PCW  C22   C21  C20   111.94  3.000
 PCW  H222  C22  H221  106.21  3.000
 PCW  H222  C22  C23   109.50  3.000
 PCW  H221  C22  C23   109.55  3.000
 PCW  H222  C22  C21   109.23  3.000
 PCW  H221  C22  C21   109.14  3.000
 PCW  C23   C22  C21   112.98  3.000
 PCW  H232  C23  H231  106.11  3.000
 PCW  H232  C23  C24   109.28  3.000
 PCW  H231  C23  C24   109.35  3.000
 PCW  H232  C23  C22   109.41  3.000
 PCW  H231  C23  C22   109.29  3.000
 PCW  C24   C23  C22   113.15  3.000
 PCW  H242  C24  H241  106.10  3.000
 PCW  H242  C24  C25   109.30  3.000
 PCW  H241  C24  C25   109.41  3.000
 PCW  H242  C24  C23   109.38  3.000
 PCW  H241  C24  C23   109.18  3.000
 PCW  C25   C24  C23   113.22  3.000
 PCW  H252  C25  H251  106.09  3.000
 PCW  H252  C25  C26   109.27  3.000
 PCW  H251  C25  C26   109.28  3.000
 PCW  H252  C25  C24   109.34  3.000
 PCW  H251  C25  C24   109.29  3.000
 PCW  C26   C25  C24   113.32  3.000
 PCW  H262  C26  H261  106.08  3.000
 PCW  H262  C26  C27   109.25  3.000
 PCW  H261  C26  C27   109.33  3.000
 PCW  H262  C26  C25   109.38  3.000
 PCW  H261  C26  C25   109.28  3.000
 PCW  C27   C26  C25   113.28  3.000
 PCW  H272  C27  H271  106.07  3.000
 PCW  H272  C27  C28   109.49  3.000
 PCW  H271  C27  C28   109.57  3.000
 PCW  H272  C27  C26   109.27  3.000
 PCW  H271  C27  C26   109.27  3.000
 PCW  C28   C27  C26   112.94  3.000
 PCW  H283  C28  H282  107.50  3.000
 PCW  H283  C28  H281  107.57  3.000
 PCW  H282  C28  H281  107.60  3.000
 PCW  H283  C28  C27   111.13  3.000
 PCW  H282  C28  C27   111.23  3.000
 PCW  H281  C28  C27   111.61  3.000
 PCW  H322  C32  H321  105.97  3.000
 PCW  H322  C32  C33   110.89  3.000
 PCW  H321  C32  C33   110.12  3.000
 PCW  H322  C32  C31   108.54  3.000
 PCW  H321  C32  C31   107.65  3.000
 PCW  C33   C32  C31   113.35  3.000
 PCW  H332  C33  H331  106.65  3.000
 PCW  H332  C33  C34   109.30  3.000
 PCW  H331  C33  C34   109.52  3.000
 PCW  H332  C33  C32   109.82  3.000
 PCW  H331  C33  C32   109.26  3.000
 PCW  C34   C33  C32   112.14  3.000
 PCW  H342  C34  H341  106.11  3.000
 PCW  H342  C34  C35   109.68  3.000
 PCW  H341  C34  C35   109.12  3.000
 PCW  H342  C34  C33   109.52  3.000
 PCW  H341  C34  C33   109.60  3.000
 PCW  C35   C34  C33   112.59  3.000
 PCW  H352  C35  H351  106.09  3.000
 PCW  H352  C35  C36   109.29  3.000
 PCW  H351  C35  C36   109.35  3.000
 PCW  H352  C35  C34   108.97  3.000
 PCW  H351  C35  C34   109.42  3.000
 PCW  C36   C35  C34   113.47  3.000
 PCW  H362  C36  H361  106.19  3.000
 PCW  H362  C36  C37   109.66  3.000
 PCW  H361  C36  C37   109.09  3.000
 PCW  H362  C36  C35   109.46  3.000
 PCW  H361  C36  C35   109.42  3.000
 PCW  C37   C36  C35   112.80  3.000
 PCW  H372  C37  H371  106.24  3.000
 PCW  H372  C37  C38   109.12  3.000
 PCW  H371  C37  C38   109.32  3.000
 PCW  H372  C37  C36   109.24  3.000
 PCW  H371  C37  C36   109.54  3.000
 PCW  C38   C37  C36   113.15  3.000
 PCW  H382  C38  H381  106.37  3.000
 PCW  H382  C38  C39   109.26  3.000
 PCW  H381  C38  C39   111.05  3.000
 PCW  H382  C38  C37   108.62  3.000
 PCW  H381  C38  C37   109.52  3.000
 PCW  C39   C38  C37   111.84  3.000
 PCW  H39   C39  C40   117.47  3.000
 PCW  H39   C39  C38   114.94  3.000
 PCW  C40   C39  C38   127.57  3.000
 PCW  H40   C40  C41   114.91  3.000
 PCW  H40   C40  C39   117.47  3.000
 PCW  C41   C40  C39   127.60  3.000
 PCW  H412  C41  H411  106.30  3.000
 PCW  H412  C41  C42   109.42  3.000
 PCW  H411  C41  C42   108.61  3.000
 PCW  H412  C41  C40   111.18  3.000
 PCW  H411  C41  C40   109.33  3.000
 PCW  C42   C41  C40   111.82  3.000
 PCW  H422  C42  H421  106.16  3.000
 PCW  H422  C42  C43   109.47  3.000
 PCW  H421  C42  C43   109.48  3.000
 PCW  H422  C42  C41   109.26  3.000
 PCW  H421  C42  C41   109.04  3.000
 PCW  C43   C42  C41   113.18  3.000
 PCW  H432  C43  H431  106.09  3.000
 PCW  H432  C43  C44   109.37  3.000
 PCW  H431  C43  C44   109.36  3.000
 PCW  H432  C43  C42   109.33  3.000
 PCW  H431  C43  C42   109.59  3.000
 PCW  C44   C43  C42   112.87  3.000
 PCW  H442  C44  H441  106.01  3.000
 PCW  H442  C44  C45   109.35  3.000
 PCW  H441  C44  C45   109.30  3.000
 PCW  H442  C44  C43   109.23  3.000
 PCW  H441  C44  C43   109.22  3.000
 PCW  C45   C44  C43   113.46  3.000
 PCW  H452  C45  H451  106.04  3.000
 PCW  H452  C45  C46   109.31  3.000
 PCW  H451  C45  C46   109.32  3.000
 PCW  H452  C45  C44   109.33  3.000
 PCW  H451  C45  C44   109.51  3.000
 PCW  C46   C45  C44   113.08  3.000
 PCW  H462  C46  H461  105.98  3.000
 PCW  H462  C46  C47   109.29  3.000
 PCW  H461  C46  C47   109.31  3.000
 PCW  H462  C46  C45   109.30  3.000
 PCW  H461  C46  C45   109.26  3.000
 PCW  C47   C46  C45   113.43  3.000
 PCW  H472  C47  H471  106.02  3.000
 PCW  H472  C47  C48   109.53  3.000
 PCW  H471  C47  C48   109.64  3.000
 PCW  H472  C47  C46   109.29  3.000
 PCW  H471  C47  C46   109.33  3.000
 PCW  C48   C47  C46   112.79  3.000
 PCW  H483  C48  H482  107.60  3.000
 PCW  H483  C48  H481  107.68  3.000
 PCW  H482  C48  H481  107.48  3.000
 PCW  H483  C48  C47   111.70  3.000
 PCW  H482  C48  C47   111.20  3.000
 PCW  H481  C48  C47   110.99  3.000
 PCW  C8    N    C7    108.24  3.000
 PCW  C8    N    C6    109.11  3.000
 PCW  C7    N    C6    108.90  3.000
 PCW  C8    N    C5    111.64  3.000
 PCW  C7    N    C5    107.31  3.000
 PCW  C6    N    C5    111.53  3.000
 PCW  C31   O2   C2    119.01  3.000
 PCW  C11   O3   C3    117.46  3.000
 PCW  P     O3P  C1    121.85  3.000
 PCW  P     O4P  C4    117.27  3.000
 PCW  O4P   P    O3P    96.85  3.000
 PCW  O4P   P    O2P   107.65  3.000
 PCW  O3P   P    O2P   107.95  3.000
 PCW  O4P   P    O1P   110.14  3.000
 PCW  O3P   P    O1P   111.48  3.000
 PCW  O2P   P    O1P   120.19  3.000
 PCW  O31   C31  O2    123.48  3.000
 PCW  O31   C31  C32   125.25  3.000
 PCW  O2    C31  C32   111.18  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
 PCW  Var_01  C21   C20  C19  C18     2.76   0.0  2
 PCW  Var_02  C41   C40  C39  C38     2.80   0.0  2
 PCW  Var_03  O1P   P    O3P  C1      5.50  30.0  3
 PCW  Var_04  C32   C31  O2   C2   -175.43  30.0  1
 PCW  Var_05  C12   C11  O3   C3   -179.69  30.0  2
 PCW  Var_06  C6    N    C5   C4     45.94  30.0  3
 PCW  Var_07  C14   C13  C12  C11   178.98  30.0  3
 PCW  Var_08  C15   C14  C13  C12   178.21  30.0  3
 PCW  Var_09  O3    C11  C12  C13   171.96  30.0  2
 PCW  Var_10  C16   C15  C14  C13   179.48  30.0  3
 PCW  Var_11  C17   C16  C15  C14   179.36  30.0  3
 PCW  Var_12  C18   C17  C16  C15  -179.38  30.0  3
 PCW  Var_13  C19   C18  C17  C16   176.87  30.0  3
 PCW  Var_14  C20   C19  C18  C17   116.69  30.0  3
 PCW  Var_15  C22   C21  C20  C19   122.29  30.0  3
 PCW  Var_16  C23   C22  C21  C20   179.70  30.0  3
 PCW  Var_17  C24   C23  C22  C21  -177.92  30.0  3
 PCW  Var_18  C25   C24  C23  C22  -178.51  30.0  3
 PCW  Var_19  C26   C25  C24  C23  -178.76  30.0  3
 PCW  Var_20  C27   C26  C25  C24  -178.78  30.0  3
 PCW  Var_21  C28   C27  C26  C25  -179.62  30.0  3
 PCW  Var_22  C34   C33  C32  C31  -179.87  30.0  3
 PCW  Var_23  C35   C34  C33  C32  -176.14  30.0  3
 PCW  Var_24  O2    C31  C32  C33   168.17  30.0  1
 PCW  Var_25  C36   C35  C34  C33   179.20  30.0  3
 PCW  Var_26  C37   C36  C35  C34  -175.92  30.0  3
 PCW  Var_27  C38   C37  C36  C35  -179.02  30.0  3
 PCW  Var_28  C39   C38  C37  C36  -178.94  30.0  3
 PCW  Var_29  C40   C39  C38  C37   116.33  30.0  3
 PCW  Var_30  C42   C41  C40  C39   117.77  30.0  3
 PCW  Var_31  C43   C42  C41  C40   179.36  30.0  3
 PCW  Var_32  C44   C43  C42  C41  -179.63  30.0  3
 PCW  Var_33  C45   C44  C43  C42  -178.84  30.0  3
 PCW  Var_34  C46   C45  C44  C43  -179.87  30.0  3
 PCW  Var_35  C47   C46  C45  C44  -179.31  30.0  3
 PCW  Var_36  C48   C47  C46  C45   179.33  30.0  3
 PCW  Var_37  O4P   C4   C5   N      66.66  30.0  1
 PCW  Var_38  H61   C6   N    C5     52.44  30.0  3
 PCW  Var_39  H71   C7   N    C5     54.42  30.0  3
 PCW  Var_40  H81   C8   N    C5     61.35  30.0  3
 PCW  Var_41  H31   C3   O3   C11   -62.31  30.0  2
 PCW  Var_42  H281  C28  C27  C26  -178.87  30.0  3
 PCW  Var_43  H481  C48  C47  C46   -58.97  30.0  3
 PCW  Var_44  H11   C1   O3P  P     145.45  30.0  2

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
 PCW  chir_01  C2  C1  C3  O2  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
 PCW  plan-1  C11  0.020
 PCW  plan-1  C12  0.020
 PCW  plan-1  O3   0.020
 PCW  plan-1  O11  0.020
 PCW  plan-2  C18  0.020
 PCW  plan-2  C19  0.020
 PCW  plan-2  C20  0.020
 PCW  plan-2  C21  0.020
 PCW  plan-2  H19  0.020
 PCW  plan-2  H20  0.020
 PCW  plan-3  C32  0.020
 PCW  plan-3  O2   0.020
 PCW  plan-3  O31  0.020
 PCW  plan-3  C31  0.020
 PCW  plan-4  C38  0.020
 PCW  plan-4  C39  0.020
 PCW  plan-4  C40  0.020
 PCW  plan-4  C41  0.020
 PCW  plan-4  H39  0.020
 PCW  plan-4  H40  0.020

