# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 17:27:07 2021
#   Inital geometry file: a 290 line input string
#   Ligand name: (4S,7R,17Z,20E)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C/C=C/CCCCC
#
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
 PSC  PSC  '(4S,7R,17Z,20E)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide'  ligand  133  52  .  2021-08-20  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PSC
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
 PSC  P     P  P     0   1.470  65.0744  272.4846  220.9460
 PSC  N     N  NT    1  -0.384  64.0244  269.2763  223.4284
 PSC  C01   C  CH2   0  -0.218  65.0933  276.1511  219.2596
 PSC  C02   C  CH1   0  -0.035  64.1035  275.2296  218.5674
 PSC  C03   C  CH2   0  -0.221  64.4869  273.7567  218.7200
 PSC  C04   C  CH2   0  -0.212  63.0577  271.2662  222.1003
 PSC  C05   C  CH2   0  -0.346  62.9848  270.3585  223.3017
 PSC  C06   C  CH3   0  -0.559  64.0986  268.4451  222.1945
 PSC  C07   C  CH3   0  -0.549  63.6032  268.4068  224.5672
 PSC  C08   C  CH3   0  -0.544  65.3766  269.8269  223.7392
 PSC  O01   O  O2    0  -0.474  63.8614  275.6085  217.2123
 PSC  O02   O  O     0  -0.445  65.8561  274.9107  216.4729
 PSC  O04   O  O     0  -0.443  65.6994  278.1191  217.4836
 PSC  O11   O  O2    0  -0.585  64.0984  273.3655  220.0452
 PSC  O12   O  O2    0  -0.570  64.1431  272.1880  222.2074
 PSC  O13   O  OH1   0  -0.719  66.0919  273.5457  221.5487
 PSC  O14   O  O     0  -0.696  65.6673  271.2986  220.2952
 PSC  C1    C  C     0   0.624  64.7979  275.4490  216.2739
 PSC  C2    C  CH2   0  -0.588  64.3304  275.9870  214.9519
 PSC  C3    C  CH2   0  -0.428  65.4130  276.0330  213.8844
 PSC  C4    C  CH2   0  -0.446  64.8842  276.5784  212.5600
 PSC  C5    C  CH2   0  -0.413  63.9980  275.6090  211.7815
 PSC  C6    C  CH2   0  -0.429  63.2384  276.3074  210.6610
 PSC  C7    C  CH2   0  -0.406  62.4849  275.3697  209.7282
 PSC  C8    C  CH2   0  -0.499  61.6535  276.1380  208.6999
 PSC  C9    C  C1    0  -0.200  60.9164  275.2442  207.7545
 PSC  C10   C  C1    0  -0.212  60.9702  275.2512  206.4230
 PSC  C11   C  CH2   0  -0.575  61.7655  276.1786  205.5492
 PSC  C12   C  C1    0  -0.189  60.8721  277.1411  204.8208
 PSC  C13   C  C1    0  -0.213  60.7507  277.2116  203.4986
 PSC  C14   C  CH2   0  -0.486  59.8782  278.1829  202.7657
 PSC  C15   C  CH2   0  -0.431  60.6695  279.2648  202.0239
 PSC  C16   C  CH2   0  -0.424  61.6302  278.7225  200.9717
 PSC  C17   C  CH2   0  -0.422  62.3689  279.8069  200.1919
 PSC  C18   C  CH3   0  -0.670  63.2620  280.6879  201.0579
 PSC  C19   C  C     0   0.583  64.9691  278.3768  218.4073
 PSC  C20   C  CH2   0  -0.558  64.3560  279.7233  218.6722
 PSC  C21   C  CH2   0  -0.443  62.9400  279.8402  218.0900
 PSC  C22   C  CH2   0  -0.449  62.8412  279.6733  216.5769
 PSC  C23   C  CH2   0  -0.427  63.6927  280.6574  215.7812
 PSC  C24   C  CH2   0  -0.432  63.4917  280.5716  214.2701
 PSC  C25   C  CH2   0  -0.422  62.1096  281.0146  213.7970
 PSC  C26   C  CH2   0  -0.421  61.9812  281.1404  212.2808
 PSC  C27   C  CH2   0  -0.436  62.2286  279.8342  211.5353
 PSC  C28   C  CH2   0  -0.431  62.0092  279.9190  210.0280
 PSC  C29   C  CH2   0  -0.422  60.5603  280.2054  209.6369
 PSC  C30   C  CH2   0  -0.443  60.1753  279.8456  208.2019
 PSC  C31   C  CH2   0  -0.420  60.8896  280.6039  207.0809
 PSC  C32   C  CH2   0  -0.422  62.2683  280.0739  206.6979
 PSC  C33   C  CH2   0  -0.426  62.8269  280.7281  205.4412
 PSC  C34   C  CH3   0  -0.662  64.1679  280.1472  205.0165
 PSC  H011  H  HCH2  0   0.271  65.1996  275.8295  220.2952
 PSC  H012  H  HCH2  0   0.260  66.0784  276.1202  218.7951
 PSC  H02   H  HCH1  0   0.285  63.1248  275.3591  219.0352
 PSC  H031  H  HCH2  0   0.280  63.9313  273.1474  218.0059
 PSC  H032  H  HCH2  0   0.259  65.5517  273.5923  218.5568
 PSC  H041  H  HCH2  0   0.267  63.0905  270.6985  221.1686
 PSC  H042  H  HCH2  0   0.299  62.1249  271.8316  222.0931
 PSC  H051  H  HCH2  0   0.319  62.0204  269.8522  223.2596
 PSC  H052  H  HCH2  0   0.320  63.0175  270.9377  224.2242
 PSC  H061  H  HCH3  0   0.304  64.7498  267.5972  222.3881
 PSC  H062  H  HCH3  0   0.300  63.1031  268.0923  221.9374
 PSC  H063  H  HCH3  0   0.289  64.5129  269.0281  221.3771
 PSC  H071  H  HCH3  0   0.298  64.3365  267.6164  224.6962
 PSC  H072  H  HCH3  0   0.299  63.5446  269.0061  225.4720
 PSC  H073  H  HCH3  0   0.298  62.6311  267.9748  224.3472
 PSC  H081  H  HCH3  0   0.297  66.0200  269.0045  224.0400
 PSC  H082  H  HCH3  0   0.285  65.8001  270.2976  222.8608
 PSC  H083  H  HCH3  0   0.296  65.2938  270.5434  224.5509
 PSC  H13   H  HOH1  0   0.509  67.0010  273.2281  221.6370
 PSC  H21   H  HCH2  0   0.279  63.4837  275.3712  214.6307
 PSC  H22   H  HCH2  0   0.270  63.9169  276.9864  215.1124
 PSC  H31   H  HCH2  0   0.236  66.2312  276.6660  214.2358
 PSC  H32   H  HCH2  0   0.228  65.8372  275.0374  213.7305
 PSC  H41   H  HCH2  0   0.215  64.3314  277.5065  212.7493
 PSC  H42   H  HCH2  0   0.232  65.7298  276.8647  211.9287
 PSC  H51   H  HCH2  0   0.214  64.6180  274.8044  211.3730
 PSC  H52   H  HCH2  0   0.213  63.2757  275.1248  212.4472
 PSC  H61   H  HCH2  0   0.224  62.5300  277.0098  211.1118
 PSC  H62   H  HCH2  0   0.209  63.9315  276.9195  210.0728
 PSC  H71   H  HCH2  0   0.218  63.1931  274.7149  209.2109
 PSC  H72   H  HCH2  0   0.214  61.8281  274.7145  210.3106
 PSC  H81   H  HCH2  0   0.231  60.9294  276.7603  209.2387
 PSC  H82   H  HCH2  0   0.223  62.2977  276.8360  208.1594
 PSC  H9    H  H     0   0.230  60.2697  274.5080  208.2265
 PSC  H10   H  H     0   0.234  60.3586  274.5316  205.8860
 PSC  H111  H  HCH2  0   0.243  62.4966  276.7358  206.1414
 PSC  H112  H  HCH2  0   0.248  62.3372  275.5945  204.8221
 PSC  H12   H  H     0   0.230  60.2851  277.8096  205.4483
 PSC  H1    H  H     0   0.229  61.3388  276.5292  202.8892
 PSC  H141  H  HCH2  0   0.223  59.2575  277.6405  202.0441
 PSC  H142  H  HCH2  0   0.231  59.1930  278.6643  203.4687
 PSC  H151  H  HCH2  0   0.216  59.9633  279.9511  201.5449
 PSC  H152  H  HCH2  0   0.233  61.2207  279.8547  202.7611
 PSC  H161  H  HCH2  0   0.212  62.3667  278.0678  201.4484
 PSC  H162  H  HCH2  0   0.216  61.0734  278.0922  200.2703
 PSC  H171  H  HCH2  0   0.219  62.9788  279.3285  199.4207
 PSC  H172  H  HCH2  0   0.210  61.6448  280.4321  199.6602
 PSC  H181  H  HCH3  0   0.228  63.8634  281.3617  200.4467
 PSC  H182  H  HCH3  0   0.219  62.6847  281.3052  201.7469
 PSC  H183  H  HCH3  0   0.217  63.9474  280.0853  201.6573
 PSC  H201  H  HCH2  0   0.273  64.3106  279.9022  219.7475
 PSC  H202  H  HCH2  0   0.264  65.0063  280.4828  218.2394
 PSC  H211  H  HCH2  0   0.239  62.2869  279.1138  218.5797
 PSC  H212  H  HCH2  0   0.241  62.5586  280.8263  218.3672
 PSC  H221  H  HCH2  0   0.221  63.1114  278.6509  216.2937
 PSC  H222  H  HCH2  0   0.235  61.7890  279.7862  216.3021
 PSC  H231  H  HCH2  0   0.209  63.4787  281.6785  216.1182
 PSC  H232  H  HCH2  0   0.225  64.7491  280.4801  215.9973
 PSC  H241  H  HCH2  0   0.217  64.2483  281.1918  213.7782
 PSC  H242  H  HCH2  0   0.212  63.6899  279.5445  213.9445
 PSC  H251  H  HCH2  0   0.211  61.3488  280.3166  214.1605
 PSC  H252  H  HCH2  0   0.215  61.8747  281.9820  214.2531
 PSC  H261  H  HCH2  0   0.225  60.9798  281.5139  212.0474
 PSC  H262  H  HCH2  0   0.205  62.6807  281.9014  211.9157
 PSC  H271  H  HCH2  0   0.225  63.2521  279.4967  211.7235
 PSC  H272  H  HCH2  0   0.203  61.5759  279.0555  211.9482
 PSC  H281  H  HCH2  0   0.213  62.6695  280.6853  209.6114
 PSC  H282  H  HCH2  0   0.223  62.3226  278.9736  209.5743
 PSC  H291  H  HCH2  0   0.209  59.9041  279.6371  210.3057
 PSC  H292  H  HCH2  0   0.213  60.3251  281.2592  209.8160
 PSC  H301  H  HCH2  0   0.214  60.3156  278.7683  208.0521
 PSC  H302  H  HCH2  0   0.223  59.0999  280.0168  208.0997
 PSC  H311  H  HCH2  0   0.210  60.2597  280.5578  206.1859
 PSC  H312  H  HCH2  0   0.210  60.9581  281.6669  207.3388
 PSC  H321  H  HCH2  0   0.219  62.9795  280.2046  207.5170
 PSC  H322  H  HCH2  0   0.211  62.1987  278.9936  206.5334
 PSC  H331  H  HCH2  0   0.220  62.1060  280.6100  204.6258
 PSC  H332  H  HCH2  0   0.208  62.9269  281.8057  205.6053
 PSC  H341  H  HCH3  0   0.225  64.5701  280.6642  204.1446
 PSC  H342  H  HCH3  0   0.215  64.9058  280.2266  205.8171
 PSC  H343  H  HCH3  0   0.215  64.0730  279.0910  204.7570
 PSC  O03   O  O2    0  -0.457  64.5898  277.4830  219.3230

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
 PSC  P    O11   single  1.594  0.020  1.594
 PSC  P    O12   single  1.596  0.020  1.596
 PSC  P    O13   single  1.589  0.020  1.589
 PSC  P    O14   double  1.477  0.020  1.477
 PSC  N    C05   single  1.506  0.020  1.506
 PSC  N    C06   single  1.490  0.020  1.490
 PSC  N    C07   single  1.493  0.020  1.493
 PSC  N    C08   single  1.493  0.020  1.493
 PSC  C01  C02   single  1.519  0.020  1.519
 PSC  C01  O03   single  1.425  0.020  1.425
 PSC  C01  H011  single  0.970  0.020  1.090
 PSC  C01  H012  single  0.970  0.020  1.090
 PSC  C02  C03   single  1.530  0.020  1.530
 PSC  C02  O01   single  1.428  0.020  1.428
 PSC  C02  H02   single  0.970  0.020  1.090
 PSC  C03  O11   single  1.435  0.020  1.435
 PSC  C03  H031  single  0.970  0.020  1.090
 PSC  C03  H032  single  0.970  0.020  1.090
 PSC  C04  C05   single  1.508  0.020  1.508
 PSC  C04  O12   single  1.428  0.020  1.428
 PSC  C04  H041  single  0.970  0.020  1.090
 PSC  C04  H042  single  0.970  0.020  1.090
 PSC  C05  H051  single  0.970  0.020  1.090
 PSC  C05  H052  single  0.970  0.020  1.090
 PSC  C06  H061  single  0.970  0.020  1.090
 PSC  C06  H062  single  0.970  0.020  1.090
 PSC  C06  H063  single  0.970  0.020  1.090
 PSC  C07  H071  single  0.970  0.020  1.090
 PSC  C07  H072  single  0.970  0.020  1.090
 PSC  C07  H073  single  0.970  0.020  1.090
 PSC  C08  H081  single  0.970  0.020  1.090
 PSC  C08  H082  single  0.970  0.020  1.090
 PSC  C08  H083  single  0.970  0.020  1.090
 PSC  O01  C1    single  1.335  0.020  1.335
 PSC  O02  C1    double  1.204  0.020  1.204
 PSC  O03  C19   single  1.335  0.020  1.335
 PSC  O04  C19   double  1.205  0.020  1.205
 PSC  O13  H13   single  0.850  0.020  0.980
 PSC  C1   C2    single  1.502  0.020  1.502
 PSC  C2   C3    single  1.521  0.020  1.521
 PSC  C2   H21   single  0.970  0.020  1.090
 PSC  C2   H22   single  0.970  0.020  1.090
 PSC  C3   C4    single  1.527  0.020  1.527
 PSC  C3   H31   single  0.970  0.020  1.090
 PSC  C3   H32   single  0.970  0.020  1.090
 PSC  C4   C5    single  1.527  0.020  1.527
 PSC  C4   H41   single  0.970  0.020  1.090
 PSC  C4   H42   single  0.970  0.020  1.090
 PSC  C5   C6    single  1.523  0.020  1.523
 PSC  C5   H51   single  0.970  0.020  1.090
 PSC  C5   H52   single  0.970  0.020  1.090
 PSC  C6   C7    single  1.522  0.020  1.522
 PSC  C6   H61   single  0.970  0.020  1.090
 PSC  C6   H62   single  0.970  0.020  1.090
 PSC  C7   C8    single  1.529  0.020  1.529
 PSC  C7   H71   single  0.970  0.020  1.090
 PSC  C7   H72   single  0.970  0.020  1.090
 PSC  C8   C9    single  1.495  0.020  1.495
 PSC  C8   H81   single  0.970  0.020  1.090
 PSC  C8   H82   single  0.970  0.020  1.090
 PSC  C9   C10   double  1.333  0.020  1.333
 PSC  C9   H9    single  0.930  0.020  1.080
 PSC  C10  C11   single  1.502  0.020  1.502
 PSC  C10  H10   single  0.930  0.020  1.080
 PSC  C11  C12   single  1.502  0.020  1.502
 PSC  C11  H111  single  0.970  0.020  1.090
 PSC  C11  H112  single  0.970  0.020  1.090
 PSC  C12  C13   double  1.330  0.020  1.330
 PSC  C12  H12   single  0.930  0.020  1.080
 PSC  C13  C14   single  1.497  0.020  1.497
 PSC  C13  H1    single  0.930  0.020  1.080
 PSC  C14  C15   single  1.532  0.020  1.532
 PSC  C14  H141  single  0.970  0.020  1.090
 PSC  C14  H142  single  0.970  0.020  1.090
 PSC  C15  C16   single  1.525  0.020  1.525
 PSC  C15  H151  single  0.970  0.020  1.090
 PSC  C15  H152  single  0.970  0.020  1.090
 PSC  C16  C17   single  1.526  0.020  1.526
 PSC  C16  H161  single  0.970  0.020  1.090
 PSC  C16  H162  single  0.970  0.020  1.090
 PSC  C17  C18   single  1.524  0.020  1.524
 PSC  C17  H171  single  0.970  0.020  1.090
 PSC  C17  H172  single  0.970  0.020  1.090
 PSC  C18  H181  single  0.970  0.020  1.090
 PSC  C18  H182  single  0.970  0.020  1.090
 PSC  C18  H183  single  0.970  0.020  1.090
 PSC  C19  C20   single  1.503  0.020  1.503
 PSC  C20  C21   single  1.535  0.020  1.535
 PSC  C20  H201  single  0.970  0.020  1.090
 PSC  C20  H202  single  0.970  0.020  1.090
 PSC  C21  C22   single  1.525  0.020  1.525
 PSC  C21  H211  single  0.970  0.020  1.090
 PSC  C21  H212  single  0.970  0.020  1.090
 PSC  C22  C23   single  1.525  0.020  1.525
 PSC  C22  H221  single  0.970  0.020  1.090
 PSC  C22  H222  single  0.970  0.020  1.090
 PSC  C23  C24   single  1.527  0.020  1.527
 PSC  C23  H231  single  0.970  0.020  1.090
 PSC  C23  H232  single  0.970  0.020  1.090
 PSC  C24  C25   single  1.527  0.020  1.527
 PSC  C24  H241  single  0.970  0.020  1.090
 PSC  C24  H242  single  0.970  0.020  1.090
 PSC  C25  C26   single  1.527  0.020  1.527
 PSC  C25  H251  single  0.970  0.020  1.090
 PSC  C25  H252  single  0.970  0.020  1.090
 PSC  C26  C27   single  1.524  0.020  1.524
 PSC  C26  H261  single  0.970  0.020  1.090
 PSC  C26  H262  single  0.970  0.020  1.090
 PSC  C27  C28   single  1.525  0.020  1.525
 PSC  C27  H271  single  0.970  0.020  1.090
 PSC  C27  H272  single  0.970  0.020  1.090
 PSC  C28  C29   single  1.528  0.020  1.528
 PSC  C28  H281  single  0.970  0.020  1.090
 PSC  C28  H282  single  0.970  0.020  1.090
 PSC  C29  C30   single  1.529  0.020  1.529
 PSC  C29  H291  single  0.970  0.020  1.090
 PSC  C29  H292  single  0.970  0.020  1.090
 PSC  C30  C31   single  1.530  0.020  1.530
 PSC  C30  H301  single  0.970  0.020  1.090
 PSC  C30  H302  single  0.970  0.020  1.090
 PSC  C31  C32   single  1.526  0.020  1.526
 PSC  C31  H311  single  0.970  0.020  1.090
 PSC  C31  H312  single  0.970  0.020  1.090
 PSC  C32  C33   single  1.523  0.020  1.523
 PSC  C32  H321  single  0.970  0.020  1.090
 PSC  C32  H322  single  0.970  0.020  1.090
 PSC  C33  C34   single  1.522  0.020  1.522
 PSC  C33  H331  single  0.970  0.020  1.090
 PSC  C33  H332  single  0.970  0.020  1.090
 PSC  C34  H341  single  0.970  0.020  1.090
 PSC  C34  H342  single  0.970  0.020  1.090
 PSC  C34  H343  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
 PSC  O14   P    O13   116.51  3.000
 PSC  O14   P    O12   115.68  3.000
 PSC  O13   P    O12   101.42  3.000
 PSC  O14   P    O11   116.14  3.000
 PSC  O13   P    O11   103.73  3.000
 PSC  O12   P    O11   101.08  3.000
 PSC  C08   N    C07   108.15  3.000
 PSC  C08   N    C06   109.46  3.000
 PSC  C07   N    C06   108.71  3.000
 PSC  C08   N    C05   112.20  3.000
 PSC  C07   N    C05   106.73  3.000
 PSC  C06   N    C05   111.45  3.000
 PSC  H012  C01  H011  107.97  3.000
 PSC  H012  C01  O03   111.40  3.000
 PSC  H011  C01  O03   105.54  3.000
 PSC  H012  C01  C02   112.19  3.000
 PSC  H011  C01  C02   108.52  3.000
 PSC  O03   C01  C02   110.91  3.000
 PSC  H02   C02  O01   102.89  3.000
 PSC  H02   C02  C03   107.21  3.000
 PSC  O01   C02  C03   113.13  3.000
 PSC  H02   C02  C01   108.46  3.000
 PSC  O01   C02  C01   112.45  3.000
 PSC  C03   C02  C01   112.04  3.000
 PSC  H032  C03  H031  108.38  3.000
 PSC  H032  C03  O11   111.20  3.000
 PSC  H031  C03  O11   108.32  3.000
 PSC  H032  C03  C02   112.04  3.000
 PSC  H031  C03  C02   110.18  3.000
 PSC  O11   C03  C02   106.67  3.000
 PSC  H042  C04  H041  106.84  3.000
 PSC  H042  C04  O12   108.41  3.000
 PSC  H041  C04  O12   112.14  3.000
 PSC  H042  C04  C05   106.02  3.000
 PSC  H041  C04  C05   111.63  3.000
 PSC  O12   C04  C05   111.45  3.000
 PSC  H052  C05  H051  107.82  3.000
 PSC  H052  C05  C04   110.68  3.000
 PSC  H051  C05  C04   106.95  3.000
 PSC  H052  C05  N     106.86  3.000
 PSC  H051  C05  N     106.27  3.000
 PSC  C04   C05  N     117.80  3.000
 PSC  H063  C06  H062  110.22  3.000
 PSC  H063  C06  H061  108.93  3.000
 PSC  H062  C06  H061  109.74  3.000
 PSC  H063  C06  N     110.05  3.000
 PSC  H062  C06  N     109.35  3.000
 PSC  H061  C06  N     108.53  3.000
 PSC  H073  C07  H072  109.86  3.000
 PSC  H073  C07  H071  109.81  3.000
 PSC  H072  C07  H071  109.81  3.000
 PSC  H073  C07  N     109.24  3.000
 PSC  H072  C07  N     109.21  3.000
 PSC  H071  C07  N     108.90  3.000
 PSC  H083  C08  H082  110.45  3.000
 PSC  H083  C08  H081  109.73  3.000
 PSC  H082  C08  H081  108.79  3.000
 PSC  H083  C08  N     109.26  3.000
 PSC  H082  C08  N     110.22  3.000
 PSC  H081  C08  N     108.35  3.000
 PSC  C1    O01  C02   121.09  3.000
 PSC  C03   O11  P     120.45  3.000
 PSC  C04   O12  P     120.28  3.000
 PSC  H13   O13  P     114.66  3.000
 PSC  C2    C1   O02   125.41  3.000
 PSC  C2    C1   O01   110.94  3.000
 PSC  O02   C1   O01   123.62  3.000
 PSC  H22   C2   H21   105.34  3.000
 PSC  H22   C2   C3    110.16  3.000
 PSC  H21   C2   C3    111.19  3.000
 PSC  H22   C2   C1    108.42  3.000
 PSC  H21   C2   C1    107.30  3.000
 PSC  C3    C2   C1    114.02  3.000
 PSC  H32   C3   H31   106.40  3.000
 PSC  H32   C3   C4    109.74  3.000
 PSC  H31   C3   C4    109.36  3.000
 PSC  H32   C3   C2    110.34  3.000
 PSC  H31   C3   C2    108.95  3.000
 PSC  C4    C3   C2    111.91  3.000
 PSC  H42   C4   H41   105.54  3.000
 PSC  H42   C4   C5    108.70  3.000
 PSC  H41   C4   C5    109.44  3.000
 PSC  H42   C4   C3    109.06  3.000
 PSC  H41   C4   C3    109.10  3.000
 PSC  C5    C4   C3    114.61  3.000
 PSC  H52   C5   H51   105.99  3.000
 PSC  H52   C5   C6    108.72  3.000
 PSC  H51   C5   C6    110.17  3.000
 PSC  H52   C5   C4    110.71  3.000
 PSC  H51   C5   C4    109.16  3.000
 PSC  C6    C5   C4    111.93  3.000
 PSC  H62   C6   H61   105.78  3.000
 PSC  H62   C6   C7    109.16  3.000
 PSC  H61   C6   C7    109.11  3.000
 PSC  H62   C6   C5    109.60  3.000
 PSC  H61   C6   C5    108.30  3.000
 PSC  C7    C6   C5    114.53  3.000
 PSC  H72   C7   H71   106.35  3.000
 PSC  H72   C7   C8    109.39  3.000
 PSC  H71   C7   C8    109.54  3.000
 PSC  H72   C7   C6    109.84  3.000
 PSC  H71   C7   C6    109.75  3.000
 PSC  C8    C7   C6    111.82  3.000
 PSC  H82   C8   H81   105.65  3.000
 PSC  H82   C8   C9    111.08  3.000
 PSC  H81   C8   C9    108.93  3.000
 PSC  H82   C8   C7    109.45  3.000
 PSC  H81   C8   C7    108.29  3.000
 PSC  C9    C8   C7    113.13  3.000
 PSC  H9    C9   C10   117.46  3.000
 PSC  H9    C9   C8    115.04  3.000
 PSC  C10   C9   C8    127.49  3.000
 PSC  H10   C10  C11   114.80  3.000
 PSC  H10   C10  C9    117.88  3.000
 PSC  C11   C10  C9    127.29  3.000
 PSC  H112  C11  H111  106.41  3.000
 PSC  H112  C11  C12   109.31  3.000
 PSC  H111  C11  C12   109.50  3.000
 PSC  H112  C11  C10   109.50  3.000
 PSC  H111  C11  C10   110.71  3.000
 PSC  C12   C11  C10   111.28  3.000
 PSC  H12   C12  C13   119.43  3.000
 PSC  H12   C12  C11   115.77  3.000
 PSC  C13   C12  C11   124.80  3.000
 PSC  H1    C13  C14   116.60  3.000
 PSC  H1    C13  C12   118.33  3.000
 PSC  C14   C13  C12   125.06  3.000
 PSC  H142  C14  H141  106.65  3.000
 PSC  H142  C14  C15   108.91  3.000
 PSC  H141  C14  C15   108.87  3.000
 PSC  H142  C14  C13   109.63  3.000
 PSC  H141  C14  C13   109.35  3.000
 PSC  C15   C14  C13   113.21  3.000
 PSC  H152  C15  H151  106.37  3.000
 PSC  H152  C15  C16   109.85  3.000
 PSC  H151  C15  C16   109.11  3.000
 PSC  H152  C15  C14   108.36  3.000
 PSC  H151  C15  C14   108.74  3.000
 PSC  C16   C15  C14   114.11  3.000
 PSC  H162  C16  H161  106.07  3.000
 PSC  H162  C16  C17   109.13  3.000
 PSC  H161  C16  C17   108.77  3.000
 PSC  H162  C16  C15   109.05  3.000
 PSC  H161  C16  C15   109.64  3.000
 PSC  C17   C16  C15   113.89  3.000
 PSC  H172  C17  H171  106.04  3.000
 PSC  H172  C17  C18   109.48  3.000
 PSC  H171  C17  C18   109.07  3.000
 PSC  H172  C17  C16   109.50  3.000
 PSC  H171  C17  C16   108.63  3.000
 PSC  C18   C17  C16   113.82  3.000
 PSC  H183  C18  H182  107.33  3.000
 PSC  H183  C18  H181  107.61  3.000
 PSC  H182  C18  H181  107.23  3.000
 PSC  H183  C18  C17   111.14  3.000
 PSC  H182  C18  C17   112.09  3.000
 PSC  H181  C18  C17   111.21  3.000
 PSC  C20   C19  O04   125.01  3.000
 PSC  C20   C19  O03   111.29  3.000
 PSC  O04   C19  O03   123.69  3.000
 PSC  H202  C20  H201  107.58  3.000
 PSC  H202  C20  C21   110.29  3.000
 PSC  H201  C20  C21   108.84  3.000
 PSC  H202  C20  C19   108.12  3.000
 PSC  H201  C20  C19   109.73  3.000
 PSC  C21   C20  C19   112.18  3.000
 PSC  H212  C21  H211  106.11  3.000
 PSC  H212  C21  C22   109.13  3.000
 PSC  H211  C21  C22   109.46  3.000
 PSC  H212  C21  C20   107.12  3.000
 PSC  H211  C21  C20   109.30  3.000
 PSC  C22   C21  C20   115.31  3.000
 PSC  H222  C22  H221  105.60  3.000
 PSC  H222  C22  C23   109.85  3.000
 PSC  H221  C22  C23   109.26  3.000
 PSC  H222  C22  C21   107.48  3.000
 PSC  H221  C22  C21   110.05  3.000
 PSC  C23   C22  C21   114.25  3.000
 PSC  H232  C23  H231  106.21  3.000
 PSC  H232  C23  C24   108.29  3.000
 PSC  H231  C23  C24   109.32  3.000
 PSC  H232  C23  C22   109.38  3.000
 PSC  H231  C23  C22   109.36  3.000
 PSC  C24   C23  C22   113.99  3.000
 PSC  H242  C24  H241  105.81  3.000
 PSC  H242  C24  C25   110.11  3.000
 PSC  H241  C24  C25   108.78  3.000
 PSC  H242  C24  C23   108.85  3.000
 PSC  H241  C24  C23   108.77  3.000
 PSC  C25   C24  C23   114.18  3.000
 PSC  H252  C25  H251  106.01  3.000
 PSC  H252  C25  C26   108.84  3.000
 PSC  H251  C25  C26   108.90  3.000
 PSC  H252  C25  C24   108.76  3.000
 PSC  H251  C25  C24   109.95  3.000
 PSC  C26   C25  C24   114.07  3.000
 PSC  H262  C26  H261  106.03  3.000
 PSC  H262  C26  C27   109.17  3.000
 PSC  H261  C26  C27   109.68  3.000
 PSC  H262  C26  C25   109.53  3.000
 PSC  H261  C26  C25   108.48  3.000
 PSC  C27   C26  C25   113.67  3.000
 PSC  H272  C27  H271  105.84  3.000
 PSC  H272  C27  C28   109.02  3.000
 PSC  H271  C27  C28   108.76  3.000
 PSC  H272  C27  C26   109.13  3.000
 PSC  H271  C27  C26   109.39  3.000
 PSC  C28   C27  C26   114.35  3.000
 PSC  H282  C28  H281  105.92  3.000
 PSC  H282  C28  C29   109.11  3.000
 PSC  H281  C28  C29   110.09  3.000
 PSC  H282  C28  C27   108.69  3.000
 PSC  H281  C28  C27   109.17  3.000
 PSC  C29   C28  C27   113.56  3.000
 PSC  H292  C29  H291  105.71  3.000
 PSC  H292  C29  C30   109.03  3.000
 PSC  H291  C29  C30   107.46  3.000
 PSC  H292  C29  C28   110.03  3.000
 PSC  H291  C29  C28   108.33  3.000
 PSC  C30   C29  C28   115.79  3.000
 PSC  H302  C30  H301  105.47  3.000
 PSC  H302  C30  C31   108.24  3.000
 PSC  H301  C30  C31   109.09  3.000
 PSC  H302  C30  C29   107.37  3.000
 PSC  H301  C30  C29   109.10  3.000
 PSC  C31   C30  C29   116.97  3.000
 PSC  H312  C31  H311  105.60  3.000
 PSC  H312  C31  C32   109.84  3.000
 PSC  H311  C31  C32   107.45  3.000
 PSC  H312  C31  C30   109.72  3.000
 PSC  H311  C31  C30   108.02  3.000
 PSC  C32   C31  C30   115.69  3.000
 PSC  H322  C32  H321  105.79  3.000
 PSC  H322  C32  C33   108.85  3.000
 PSC  H321  C32  C33   109.18  3.000
 PSC  H322  C32  C31   108.84  3.000
 PSC  H321  C32  C31   111.00  3.000
 PSC  C33   C32  C31   112.91  3.000
 PSC  H332  C33  H331  106.14  3.000
 PSC  H332  C33  C34   109.70  3.000
 PSC  H331  C33  C34   109.34  3.000
 PSC  H332  C33  C32   109.43  3.000
 PSC  H331  C33  C32   109.07  3.000
 PSC  C34   C33  C32   112.93  3.000
 PSC  H343  C34  H342  107.66  3.000
 PSC  H343  C34  H341  107.50  3.000
 PSC  H342  C34  H341  107.61  3.000
 PSC  H343  C34  C33   111.04  3.000
 PSC  H342  C34  C33   111.30  3.000
 PSC  H341  C34  C33   111.54  3.000
 PSC  C19   O03  C01   119.66  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
 PSC  Var_01  C11   C10  C9   C8     -1.29   0.0  2
 PSC  Var_02  C14   C13  C12  C11  -178.99   0.0  2
 PSC  Var_03  C02   C03  O11  P    -136.27  30.0  2
 PSC  Var_04  C05   C04  O12  P     136.78  30.0  2
 PSC  Var_05  O12   C04  C05  N     -73.23  30.0  2
 PSC  Var_06  O04   C19  O03  C01     2.17  30.0  3
 PSC  Var_07  O02   C1   O01  C02     4.82  30.0  3
 PSC  Var_08  O12   P    O11  C03  -173.81  30.0  2
 PSC  Var_09  C06   N    C05  C04   -52.86  30.0  3
 PSC  Var_10  O11   P    O12  C04    72.99  30.0  2
 PSC  Var_11  C3    C2   C1   O01   171.30  30.0  3
 PSC  Var_12  C21   C20  C19  O03   -84.15  30.0  3
 PSC  Var_13  C4    C3   C2   C1    179.64  30.0  3
 PSC  Var_14  C5    C4   C3   C2    -74.19  30.0  3
 PSC  Var_15  C6    C5   C4   C3    166.21  30.0  3
 PSC  Var_16  C7    C6   C5   C4    172.06  30.0  3
 PSC  Var_17  C8    C7   C6   C5    175.29  30.0  3
 PSC  Var_18  C9    C8   C7   C6    179.14  30.0  3
 PSC  Var_19  C10   C9   C8   C7   -124.52  30.0  3
 PSC  Var_20  C12   C11  C10  C9   -109.23  30.0  3
 PSC  Var_21  C13   C12  C11  C10  -117.71  30.0  3
 PSC  Var_22  C15   C14  C13  C12   109.04  30.0  3
 PSC  Var_23  C16   C15  C14  C13    59.87  30.0  3
 PSC  Var_24  C17   C16  C15  C14   177.36  30.0  3
 PSC  Var_25  C18   C17  C16  C15    62.05  30.0  3
 PSC  Var_26  C22   C21  C20  C19   -60.84  30.0  3
 PSC  Var_27  C23   C22  C21  C20   -57.45  30.0  3
 PSC  Var_28  C24   C23  C22  C21  -174.64  30.0  3
 PSC  Var_29  C25   C24  C23  C22    67.20  30.0  3
 PSC  Var_30  C26   C25  C24  C23   170.79  30.0  3
 PSC  Var_31  C27   C26  C25  C24    60.81  30.0  3
 PSC  Var_32  C28   C27  C26  C25   175.95  30.0  3
 PSC  Var_33  C29   C28  C27  C26   -64.91  30.0  3
 PSC  Var_34  C30   C29  C28  C27  -160.23  30.0  3
 PSC  Var_35  C31   C30  C29  C28   -63.39  30.0  3
 PSC  Var_36  C32   C31  C30  C29    82.36  30.0  3
 PSC  Var_37  C33   C32  C31  C30   170.97  30.0  3
 PSC  Var_38  C34   C33  C32  C31  -176.91  30.0  3
 PSC  Var_39  H061  C06  N    C05  -171.74  30.0  3
 PSC  Var_40  H071  C07  N    C05  -179.47  30.0  3
 PSC  Var_41  H081  C08  N    C05   167.19  30.0  3
 PSC  Var_42  H181  C18  C17  C16   172.79  30.0  3
 PSC  Var_43  H011  C01  O03  C19   145.44  30.0  2
 PSC  Var_44  H341  C34  C33  C32  -177.19  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
 PSC  chir_02  C02  C01  C03  O01  positiv
 PSC  chir_03  P    O12  O13  O14  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
 PSC  plan-1  O01  0.020
 PSC  plan-1  O02  0.020
 PSC  plan-1  C1   0.020
 PSC  plan-1  C2   0.020
 PSC  plan-2  O04  0.020
 PSC  plan-2  C19  0.020
 PSC  plan-2  C20  0.020
 PSC  plan-2  O03  0.020
 PSC  plan-3  C8   0.020
 PSC  plan-3  C9   0.020
 PSC  plan-3  C10  0.020
 PSC  plan-3  C11  0.020
 PSC  plan-3  H9   0.020
 PSC  plan-3  H10  0.020
 PSC  plan-4  C11  0.020
 PSC  plan-4  C12  0.020
 PSC  plan-4  C13  0.020
 PSC  plan-4  C14  0.020
 PSC  plan-4  H12  0.020
 PSC  plan-4  H1   0.020

