# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 13:29:33 2020
#   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  132  52  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   1.360   -0.9967    5.8491  -0.5727
 PSC  N     N  NT     1  -0.379   -4.1831    4.1550  -2.6473
 PSC  C01   C  CH2    0  -0.199   -0.8799    4.2762   3.7512
 PSC  C02   C  CH1    0  -0.054    0.3061    4.8433   3.0046
 PSC  C03   C  CH2    0  -0.174   -0.0466    5.7814   1.8603
 PSC  C04   C  CH2    0  -0.187   -1.6385    4.5830  -2.7671
 PSC  C05   C  CH2    0  -0.340   -2.8263    3.7331  -3.1549
 PSC  C06   C  CH3    0  -0.568   -4.4424    5.5965  -2.9193
 PSC  C07   C  CH3    0  -0.549   -5.1944    3.3363  -3.3752
 PSC  C08   C  CH3    0  -0.560   -4.3357    3.8984  -1.1854
 PSC  O01   O  O2     0  -0.465    1.0794    3.7327   2.5433
 PSC  O04   O  O      0  -0.456   -3.1987    3.1328   4.4438
 PSC  O11   O  O2     0  -0.591   -0.5629    5.0450   0.7782
 PSC  O12   O  O2     0  -0.607   -1.3205    4.4622  -1.4012
 PSC  O13   O  OP    -1  -0.787    0.1772    6.5508  -1.1805
 PSC  O14   O  O      0  -0.782   -2.2759    6.6051  -0.3545
 PSC  C1    C  C      0   0.613    2.3747    3.8991   2.2862
 PSC  C2    C  CH2    0  -0.584    2.9957    2.6219   1.7907
 PSC  C3    C  CH2    0  -0.418    4.4544    2.7622   1.3884
 PSC  C4    C  CH2    0  -0.416    5.0304    1.4437   0.8860
 PSC  C5    C  CH2    0  -0.413    6.4904    1.5565   0.4674
 PSC  C6    C  CH2    0  -0.413    7.0699    0.2427  -0.0425
 PSC  C7    C  CH2    0  -0.413    8.5319    0.3561  -0.4541
 PSC  C8    C  CH2    0  -0.490    9.1081   -0.9614  -0.9772
 PSC  C9    C  C1     0  -0.211   10.5253   -0.8099  -1.4333
 PSC  C10   C  C1     0  -0.210   11.6124   -1.3815  -0.9172
 PSC  C11   C  CH2    0  -0.565   11.6724   -2.3557   0.2242
 PSC  C12   C  C1     0  -0.208   12.1599   -3.6987  -0.2375
 PSC  C13   C  C1     0  -0.205   13.2812   -4.2838   0.1727
 PSC  C14   C  CH2    0  -0.480   13.7848   -5.6123  -0.2953
 PSC  C15   C  CH2    0  -0.415   15.2004   -5.5344  -0.8666
 PSC  C16   C  CH2    0  -0.408   15.7319   -6.8873  -1.3221
 PSC  C17   C  CH2    0  -0.420   17.1581   -6.8240  -1.8548
 PSC  C18   C  CH3    0  -0.662   17.6743   -8.1781  -2.3216
 PSC  C19   C  C      0   0.613   -2.8290    3.0251   3.3007
 PSC  C20   C  CH2    0  -0.592   -3.6068    2.3653   2.1953
 PSC  C21   C  CH2    0  -0.414   -4.6759    1.3997   2.6797
 PSC  C22   C  CH2    0  -0.419   -5.4250    0.7600   1.5180
 PSC  C23   C  CH2    0  -0.412   -6.4790   -0.2390   1.9771
 PSC  C24   C  CH2    0  -0.413   -7.2163   -0.9135   0.8282
 PSC  C25   C  CH2    0  -0.412   -8.2565   -1.9217   1.3011
 PSC  C26   C  CH2    0  -0.413   -8.9889   -2.6197   0.1632
 PSC  C27   C  CH2    0  -0.412  -10.0201   -3.6310   0.6493
 PSC  C28   C  CH2    0  -0.412  -10.7522   -4.3432  -0.4799
 PSC  C29   C  CH2    0  -0.412  -11.7777   -5.3550   0.0169
 PSC  C30   C  CH2    0  -0.412  -12.5115   -6.0765  -1.1054
 PSC  C31   C  CH2    0  -0.412  -13.5330   -7.0881  -0.5998
 PSC  C32   C  CH2    0  -0.407  -14.2687   -7.8162  -1.7164
 PSC  C33   C  CH2    0  -0.419  -15.2884   -8.8271  -1.2051
 PSC  C34   C  CH3    0  -0.662  -16.0193   -9.5531  -2.3256
 PSC  H011  H  HCH2   0   0.249   -1.4540    5.1061   4.1701
 PSC  H012  H  HCH2   0   0.257   -0.5346    3.6564   4.5828
 PSC  H02   H  HCH1   0   0.274    0.8721    5.4268   3.7382
 PSC  H031  H  HCH2   0   0.228   -0.7681    6.5144   2.2421
 PSC  H032  H  HCH2   0   0.234    0.8465    6.3383   1.5624
 PSC  H041  H  HCH2   0   0.236   -1.7910    5.6192  -3.0832
 PSC  H042  H  HCH2   0   0.263   -0.8102    4.2065  -3.3752
 PSC  H051  H  HCH2   0   0.303   -2.8933    3.7429  -4.2429
 PSC  H052  H  HCH2   0   0.304   -2.6848    2.7000  -2.8375
 PSC  H061  H  HCH3   0   0.292   -4.2757    5.7987  -3.9742
 PSC  H062  H  HCH3   0   0.296   -5.4767    5.8130  -2.6661
 PSC  H063  H  HCH3   0   0.296   -3.7871    6.2071  -2.3048
 PSC  H071  H  HCH3   0   0.296   -5.0082    2.2827  -3.1836
 PSC  H072  H  HCH3   0   0.294   -6.1881    3.6024  -3.0258
 PSC  H073  H  HCH3   0   0.295   -5.1149    3.5329  -4.4407
 PSC  H081  H  HCH3   0   0.306   -3.7005    4.5733  -0.6244
 PSC  H082  H  HCH3   0   0.286   -5.3749    4.0700  -0.9157
 PSC  H083  H  HCH3   0   0.279   -4.0695    2.8652  -0.9794
 PSC  H21   H  HCH2   0   0.276    2.8851    1.8686   2.5780
 PSC  H22   H  HCH2   0   0.272    2.3987    2.2550   0.9499
 PSC  H31   H  HCH2   0   0.225    4.5516    3.5204   0.6069
 PSC  H32   H  HCH2   0   0.225    5.0439    3.1150   2.2387
 PSC  H41   H  HCH2   0   0.213    4.9338    0.6833   1.6685
 PSC  H42   H  HCH2   0   0.212    4.4356    1.0856   0.0385
 PSC  H51   H  HCH2   0   0.210    6.5870    2.3201  -0.3121
 PSC  H52   H  HCH2   0   0.210    7.0858    1.9110   1.3160
 PSC  H61   H  HCH2   0   0.210    6.9693   -0.5232   0.7343
 PSC  H62   H  HCH2   0   0.210    6.4780   -0.1088  -0.8950
 PSC  H71   H  HCH2   0   0.214    8.6359    1.1267  -1.2254
 PSC  H72   H  HCH2   0   0.216    9.1282    0.6950   0.3992
 PSC  H81   H  HCH2   0   0.230    9.0190   -1.7296  -0.2057
 PSC  H82   H  HCH2   0   0.229    8.4959   -1.3001  -1.8206
 PSC  H9    H  H      0   0.231   10.6659   -0.1303  -2.2705
 PSC  H10   H  H      0   0.233   12.5728   -1.1488  -1.3688
 PSC  H111  H  HCH2   0   0.247   12.3455   -1.9713   0.9968
 PSC  H112  H  HCH2   0   0.246   10.6895   -2.4603   0.6908
 PSC  H12   H  H      0   0.232   11.5360   -4.2026  -0.9731
 PSC  H1    H  H      0   0.227   13.9037   -3.7697   0.9037
 PSC  H141  H  HCH2   0   0.226   13.7870   -6.3150   0.5462
 PSC  H142  H  HCH2   0   0.226   13.1045   -6.0290  -1.0442
 PSC  H151  H  HCH2   0   0.216   15.2146   -4.8334  -1.7071
 PSC  H152  H  HCH2   0   0.212   15.8722   -5.1155  -0.1094
 PSC  H161  H  HCH2   0   0.208   15.6889   -7.5939  -0.4858
 PSC  H162  H  HCH2   0   0.208   15.0724   -7.2950  -2.0966
 PSC  H171  H  HCH2   0   0.211   17.2053   -6.1099  -2.6829
 PSC  H172  H  HCH2   0   0.211   17.8161   -6.4272  -1.0751
 PSC  H181  H  HCH3   0   0.216   17.6587   -8.9073  -1.5098
 PSC  H182  H  HCH3   0   0.216   17.0581   -8.5748  -3.1306
 PSC  H183  H  HCH3   0   0.226   18.6994   -8.1134  -2.6883
 PSC  H201  H  HCH2   0   0.265   -2.9137    1.8677   1.5126
 PSC  H202  H  HCH2   0   0.277   -4.0701    3.1706   1.6137
 PSC  H211  H  HCH2   0   0.227   -5.3838    1.9208   3.3285
 PSC  H212  H  HCH2   0   0.226   -4.2146    0.6165   3.2879
 PSC  H221  H  HCH2   0   0.213   -4.7104    0.2578   0.8565
 PSC  H222  H  HCH2   0   0.210   -5.9012    1.5403   0.9136
 PSC  H231  H  HCH2   0   0.210   -7.2016    0.2687   2.6252
 PSC  H232  H  HCH2   0   0.209   -6.0008   -1.0042   2.5983
 PSC  H241  H  HCH2   0   0.207   -6.4919   -1.4170   0.1785
 PSC  H242  H  HCH2   0   0.207   -7.7025   -0.1526   0.2079
 PSC  H251  H  HCH2   0   0.207   -8.9845   -1.4156   1.9447
 PSC  H252  H  HCH2   0   0.206   -7.7680   -2.6732   1.9313
 PSC  H261  H  HCH2   0   0.206   -8.2611   -3.1250  -0.4813
 PSC  H262  H  HCH2   0   0.206   -9.4829   -1.8715  -0.4666
 PSC  H271  H  HCH2   0   0.206  -10.7492   -3.1239   1.2911
 PSC  H272  H  HCH2   0   0.206   -9.5246   -4.3737   1.2844
 PSC  H281  H  HCH2   0   0.206  -10.0238   -4.8505  -1.1222
 PSC  H282  H  HCH2   0   0.206  -11.2514   -3.6027  -1.1148
 PSC  H291  H  HCH2   0   0.206  -12.5063   -4.8463   0.6580
 PSC  H292  H  HCH2   0   0.206  -11.2775   -6.0921   0.6550
 PSC  H301  H  HCH2   0   0.206  -11.7836   -6.5857  -1.7468
 PSC  H302  H  HCH2   0   0.206  -13.0144   -5.3411  -1.7432
 PSC  H311  H  HCH2   0   0.206  -14.2607   -6.5777   0.0410
 PSC  H312  H  HCH2   0   0.206  -13.0292   -7.8210   0.0403
 PSC  H321  H  HCH2   0   0.206  -13.5421   -8.3279  -2.3575
 PSC  H322  H  HCH2   0   0.206  -14.7743   -7.0849  -2.3568
 PSC  H331  H  HCH2   0   0.210  -16.0140   -8.3148  -0.5655
 PSC  H332  H  HCH2   0   0.210  -14.7827   -9.5563  -0.5643
 PSC  H341  H  HCH3   0   0.216  -15.3211  -10.1005  -2.9614
 PSC  H342  H  HCH3   0   0.225  -16.7422  -10.2699  -1.9342
 PSC  H343  H  HCH3   0   0.216  -16.5607   -8.8513  -2.9626
 PSC  O03   O  O2     0  -0.441   -1.6787    3.5115   2.8557
 PSC  O02   O  O      0  -0.450    2.9567    4.9427   2.4423

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  1.631  0.020  1.631
 PSC  P    O12   single  1.648  0.020  1.648
 PSC  P    O13   deloc   1.497  0.020  1.497
 PSC  P    O14   deloc   1.502  0.020  1.502
 PSC  N    C05   single  1.509  0.020  1.509
 PSC  N    C06   single  1.490  0.020  1.490
 PSC  N    C07   single  1.491  0.020  1.491
 PSC  N    C08   single  1.492  0.020  1.492
 PSC  C01  C02   single  1.512  0.020  1.512
 PSC  C01  O03   single  1.423  0.020  1.423
 PSC  C01  H011  single  0.970  0.020  1.090
 PSC  C01  H012  single  0.970  0.020  1.090
 PSC  C02  C03   single  1.521  0.020  1.521
 PSC  C02  O01   single  1.430  0.020  1.430
 PSC  C02  H02   single  0.970  0.020  1.090
 PSC  C03  O11   single  1.407  0.020  1.407
 PSC  C03  H031  single  0.970  0.020  1.090
 PSC  C03  H032  single  0.970  0.020  1.090
 PSC  C04  C05   single  1.511  0.020  1.511
 PSC  C04  O12   single  1.408  0.020  1.408
 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  1.331  0.020  1.331
 PSC  O02  C1    double  1.205  0.020  1.205
 PSC  O03  C19   single  1.326  0.020  1.326
 PSC  O04  C19   double  1.206  0.020  1.206
 PSC  C1   C2    single  1.504  0.020  1.504
 PSC  C2   C3    single  1.520  0.020  1.520
 PSC  C2   H21   single  0.970  0.020  1.090
 PSC  C2   H22   single  0.970  0.020  1.090
 PSC  C3   C4    single  1.524  0.020  1.524
 PSC  C3   H31   single  0.970  0.020  1.090
 PSC  C3   H32   single  0.970  0.020  1.090
 PSC  C4   C5    single  1.523  0.020  1.523
 PSC  C4   H41   single  0.970  0.020  1.090
 PSC  C4   H42   single  0.970  0.020  1.090
 PSC  C5   C6    single  1.524  0.020  1.524
 PSC  C5   H51   single  0.970  0.020  1.090
 PSC  C5   H52   single  0.970  0.020  1.090
 PSC  C6   C7    single  1.523  0.020  1.523
 PSC  C6   H61   single  0.970  0.020  1.090
 PSC  C6   H62   single  0.970  0.020  1.090
 PSC  C7   C8    single  1.530  0.020  1.530
 PSC  C7   H71   single  0.970  0.020  1.090
 PSC  C7   H72   single  0.970  0.020  1.090
 PSC  C8   C9    single  1.496  0.020  1.496
 PSC  C8   H81   single  0.970  0.020  1.090
 PSC  C8   H82   single  0.970  0.020  1.090
 PSC  C9   C10   double  1.332  0.020  1.332
 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  1.501  0.020  1.501
 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  1.496  0.020  1.496
 PSC  C13  H1    single  0.930  0.020  1.080
 PSC  C14  C15   single  1.528  0.020  1.528
 PSC  C14  H141  single  0.970  0.020  1.090
 PSC  C14  H142  single  0.970  0.020  1.090
 PSC  C15  C16   single  1.523  0.020  1.523
 PSC  C15  H151  single  0.970  0.020  1.090
 PSC  C15  H152  single  0.970  0.020  1.090
 PSC  C16  C17   single  1.524  0.020  1.524
 PSC  C16  H161  single  0.970  0.020  1.090
 PSC  C16  H162  single  0.970  0.020  1.090
 PSC  C17  C18   single  1.522  0.020  1.522
 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  1.504  0.020  1.504
 PSC  C20  C21   single  1.520  0.020  1.520
 PSC  C20  H201  single  0.970  0.020  1.090
 PSC  C20  H202  single  0.970  0.020  1.090
 PSC  C21  C22   single  1.523  0.020  1.523
 PSC  C21  H211  single  0.970  0.020  1.090
 PSC  C21  H212  single  0.970  0.020  1.090
 PSC  C22  C23   single  1.523  0.020  1.523
 PSC  C22  H221  single  0.970  0.020  1.090
 PSC  C22  H222  single  0.970  0.020  1.090
 PSC  C23  C24   single  1.523  0.020  1.523
 PSC  C23  H231  single  0.970  0.020  1.090
 PSC  C23  H232  single  0.970  0.020  1.090
 PSC  C24  C25   single  1.524  0.020  1.524
 PSC  C24  H241  single  0.970  0.020  1.090
 PSC  C24  H242  single  0.970  0.020  1.090
 PSC  C25  C26   single  1.523  0.020  1.523
 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  1.523  0.020  1.523
 PSC  C27  H271  single  0.970  0.020  1.090
 PSC  C27  H272  single  0.970  0.020  1.090
 PSC  C28  C29   single  1.524  0.020  1.524
 PSC  C28  H281  single  0.970  0.020  1.090
 PSC  C28  H282  single  0.970  0.020  1.090
 PSC  C29  C30   single  1.523  0.020  1.523
 PSC  C29  H291  single  0.970  0.020  1.090
 PSC  C29  H292  single  0.970  0.020  1.090
 PSC  C30  C31   single  1.524  0.020  1.524
 PSC  C30  H301  single  0.970  0.020  1.090
 PSC  C30  H302  single  0.970  0.020  1.090
 PSC  C31  C32   single  1.523  0.020  1.523
 PSC  C31  H311  single  0.970  0.020  1.090
 PSC  C31  H312  single  0.970  0.020  1.090
 PSC  C32  C33   single  1.524  0.020  1.524
 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   119.41  3.000
 PSC  O14   P    O12   109.23  3.000
 PSC  O13   P    O12   110.16  3.000
 PSC  O14   P    O11   110.76  3.000
 PSC  O13   P    O11   111.04  3.000
 PSC  O12   P    O11    93.08  3.000
 PSC  C08   N    C07   108.34  3.000
 PSC  C08   N    C06   109.12  3.000
 PSC  C07   N    C06   108.91  3.000
 PSC  C08   N    C05   111.93  3.000
 PSC  C07   N    C05   106.99  3.000
 PSC  C06   N    C05   111.45  3.000
 PSC  H012  C01  H011  107.75  3.000
 PSC  H012  C01  O03   110.58  3.000
 PSC  H011  C01  O03   110.77  3.000
 PSC  H012  C01  C02   109.91  3.000
 PSC  H011  C01  C02   108.46  3.000
 PSC  O03   C01  C02   109.34  3.000
 PSC  H02   C02  O01   110.52  3.000
 PSC  H02   C02  C03   107.17  3.000
 PSC  O01   C02  C03   111.21  3.000
 PSC  H02   C02  C01   105.93  3.000
 PSC  O01   C02  C01   107.00  3.000
 PSC  C03   C02  C01   114.89  3.000
 PSC  H032  C03  H031  106.95  3.000
 PSC  H032  C03  O11   110.89  3.000
 PSC  H031  C03  O11   112.09  3.000
 PSC  H032  C03  C02   109.23  3.000
 PSC  H031  C03  C02   107.62  3.000
 PSC  O11   C03  C02   109.93  3.000
 PSC  H042  C04  H041  105.72  3.000
 PSC  H042  C04  O12   109.79  3.000
 PSC  H041  C04  O12   113.15  3.000
 PSC  H042  C04  C05   105.00  3.000
 PSC  H041  C04  C05   110.43  3.000
 PSC  O12   C04  C05   112.23  3.000
 PSC  H052  C05  H051  107.89  3.000
 PSC  H052  C05  C04   110.87  3.000
 PSC  H051  C05  C04   107.42  3.000
 PSC  H052  C05  N     106.49  3.000
 PSC  H051  C05  N     106.14  3.000
 PSC  C04   C05  N     117.59  3.000
 PSC  H063  C06  H062  109.29  3.000
 PSC  H063  C06  H061  110.60  3.000
 PSC  H062  C06  H061  109.57  3.000
 PSC  H063  C06  N     109.62  3.000
 PSC  H062  C06  N     108.42  3.000
 PSC  H061  C06  N     109.30  3.000
 PSC  H073  C07  H072  109.76  3.000
 PSC  H073  C07  H071  109.61  3.000
 PSC  H072  C07  H071  109.72  3.000
 PSC  H073  C07  N     109.26  3.000
 PSC  H072  C07  N     109.21  3.000
 PSC  H071  C07  N     109.27  3.000
 PSC  H083  C08  H082  109.70  3.000
 PSC  H083  C08  H081  110.52  3.000
 PSC  H082  C08  H081  109.49  3.000
 PSC  H083  C08  N     108.92  3.000
 PSC  H082  C08  N     108.28  3.000
 PSC  H081  C08  N     109.89  3.000
 PSC  C1    O01  C02   119.45  3.000
 PSC  C03   O11  P     118.46  3.000
 PSC  C04   O12  P     117.39  3.000
 PSC  C2    C1   O02   125.35  3.000
 PSC  C2    C1   O01   111.06  3.000
 PSC  O02   C1   O01   123.59  3.000
 PSC  H22   C2   H21   105.46  3.000
 PSC  H22   C2   C3    110.56  3.000
 PSC  H21   C2   C3    110.53  3.000
 PSC  H22   C2   C1    108.21  3.000
 PSC  H21   C2   C1    107.79  3.000
 PSC  C3    C2   C1    113.90  3.000
 PSC  H32   C3   H31   106.52  3.000
 PSC  H32   C3   C4    109.38  3.000
 PSC  H31   C3   C4    109.31  3.000
 PSC  H32   C3   C2    109.97  3.000
 PSC  H31   C3   C2    109.79  3.000
 PSC  C4    C3   C2    111.73  3.000
 PSC  H42   C4   H41   106.13  3.000
 PSC  H42   C4   C5    109.39  3.000
 PSC  H41   C4   C5    109.41  3.000
 PSC  H42   C4   C3    109.43  3.000
 PSC  H41   C4   C3    109.38  3.000
 PSC  C5    C4   C3    112.88  3.000
 PSC  H52   C5   H51   106.12  3.000
 PSC  H52   C5   C6    109.36  3.000
 PSC  H51   C5   C6    109.23  3.000
 PSC  H52   C5   C4    109.39  3.000
 PSC  H51   C5   C4    109.37  3.000
 PSC  C6    C5   C4    113.12  3.000
 PSC  H62   C6   H61   106.13  3.000
 PSC  H62   C6   C7    109.40  3.000
 PSC  H61   C6   C7    109.38  3.000
 PSC  H62   C6   C5    109.35  3.000
 PSC  H61   C6   C5    109.31  3.000
 PSC  C7    C6   C5    113.04  3.000
 PSC  H72   C7   H71   106.22  3.000
 PSC  H72   C7   C8    109.14  3.000
 PSC  H71   C7   C8    109.23  3.000
 PSC  H72   C7   C6    109.59  3.000
 PSC  H71   C7   C6    109.50  3.000
 PSC  C8    C7   C6    112.94  3.000
 PSC  H82   C8   H81   106.30  3.000
 PSC  H82   C8   C9    109.01  3.000
 PSC  H81   C8   C9    111.33  3.000
 PSC  H82   C8   C7    108.60  3.000
 PSC  H81   C8   C7    109.47  3.000
 PSC  C9    C8   C7    111.94  3.000
 PSC  H9    C9   C10   117.44  3.000
 PSC  H9    C9   C8    114.86  3.000
 PSC  C10   C9   C8    127.68  3.000
 PSC  H10   C10  C11   114.80  3.000
 PSC  H10   C10  C9    117.93  3.000
 PSC  C11   C10  C9    127.25  3.000
 PSC  H112  C11  H111  106.58  3.000
 PSC  H112  C11  C12   109.74  3.000
 PSC  H111  C11  C12   109.37  3.000
 PSC  H112  C11  C10   110.52  3.000
 PSC  H111  C11  C10   109.46  3.000
 PSC  C12   C11  C10   111.07  3.000
 PSC  H12   C12  C13   119.22  3.000
 PSC  H12   C12  C11   115.84  3.000
 PSC  C13   C12  C11   124.93  3.000
 PSC  H1    C13  C14   115.90  3.000
 PSC  H1    C13  C12   118.77  3.000
 PSC  C14   C13  C12   125.33  3.000
 PSC  H142  C14  H141  106.41  3.000
 PSC  H142  C14  C15   109.84  3.000
 PSC  H141  C14  C15   108.53  3.000
 PSC  H142  C14  C13   110.06  3.000
 PSC  H141  C14  C13   109.25  3.000
 PSC  C15   C14  C13   112.55  3.000
 PSC  H152  C15  H151  106.14  3.000
 PSC  H152  C15  C16   109.41  3.000
 PSC  H151  C15  C16   109.55  3.000
 PSC  H152  C15  C14   109.21  3.000
 PSC  H151  C15  C14   109.37  3.000
 PSC  C16   C15  C14   112.93  3.000
 PSC  H162  C16  H161  106.01  3.000
 PSC  H162  C16  C17   109.37  3.000
 PSC  H161  C16  C17   109.29  3.000
 PSC  H162  C16  C15   109.38  3.000
 PSC  H161  C16  C15   109.32  3.000
 PSC  C17   C16  C15   113.22  3.000
 PSC  H172  C17  H171  106.05  3.000
 PSC  H172  C17  C18   109.70  3.000
 PSC  H171  C17  C18   109.49  3.000
 PSC  H172  C17  C16   109.19  3.000
 PSC  H171  C17  C16   109.39  3.000
 PSC  C18   C17  C16   112.80  3.000
 PSC  H183  C18  H182  107.64  3.000
 PSC  H183  C18  H181  107.64  3.000
 PSC  H182  C18  H181  107.48  3.000
 PSC  H183  C18  C17   111.65  3.000
 PSC  H182  C18  C17   111.04  3.000
 PSC  H181  C18  C17   111.18  3.000
 PSC  C20   C19  O04   125.25  3.000
 PSC  C20   C19  O03   111.28  3.000
 PSC  O04   C19  O03   123.46  3.000
 PSC  H202  C20  H201  105.73  3.000
 PSC  H202  C20  C21   109.79  3.000
 PSC  H201  C20  C21   110.85  3.000
 PSC  H202  C20  C19   106.64  3.000
 PSC  H201  C20  C19   109.32  3.000
 PSC  C21   C20  C19   114.09  3.000
 PSC  H212  C21  H211  106.54  3.000
 PSC  H212  C21  C22   109.32  3.000
 PSC  H211  C21  C22   109.55  3.000
 PSC  H212  C21  C20   109.60  3.000
 PSC  H211  C21  C20   110.00  3.000
 PSC  C22   C21  C20   111.70  3.000
 PSC  H222  C22  H221  106.07  3.000
 PSC  H222  C22  C23   109.42  3.000
 PSC  H221  C22  C23   109.43  3.000
 PSC  H222  C22  C21   109.59  3.000
 PSC  H221  C22  C21   109.41  3.000
 PSC  C23   C22  C21   112.70  3.000
 PSC  H232  C23  H231  106.03  3.000
 PSC  H232  C23  C24   109.26  3.000
 PSC  H231  C23  C24   109.41  3.000
 PSC  H232  C23  C22   109.08  3.000
 PSC  H231  C23  C22   109.32  3.000
 PSC  C24   C23  C22   113.47  3.000
 PSC  H242  C24  H241  106.07  3.000
 PSC  H242  C24  C25   109.41  3.000
 PSC  H241  C24  C25   109.35  3.000
 PSC  H242  C24  C23   109.54  3.000
 PSC  H241  C24  C23   109.32  3.000
 PSC  C25   C24  C23   112.92  3.000
 PSC  H252  C25  H251  105.97  3.000
 PSC  H252  C25  C26   109.26  3.000
 PSC  H251  C25  C26   109.34  3.000
 PSC  H252  C25  C24   109.14  3.000
 PSC  H251  C25  C24   109.28  3.000
 PSC  C26   C25  C24   113.56  3.000
 PSC  H262  C26  H261  106.04  3.000
 PSC  H262  C26  C27   109.36  3.000
 PSC  H261  C26  C27   109.33  3.000
 PSC  H262  C26  C25   109.48  3.000
 PSC  H261  C26  C25   109.35  3.000
 PSC  C27   C26  C25   113.04  3.000
 PSC  H272  C27  H271  105.97  3.000
 PSC  H272  C27  C28   109.28  3.000
 PSC  H271  C27  C28   109.32  3.000
 PSC  H272  C27  C26   109.19  3.000
 PSC  H271  C27  C26   109.27  3.000
 PSC  C28   C27  C26   113.53  3.000
 PSC  H282  C28  H281  106.03  3.000
 PSC  H282  C28  C29   109.34  3.000
 PSC  H281  C28  C29   109.33  3.000
 PSC  H282  C28  C27   109.43  3.000
 PSC  H281  C28  C27   109.37  3.000
 PSC  C29   C28  C27   113.10  3.000
 PSC  H292  C29  H291  105.97  3.000
 PSC  H292  C29  C30   109.30  3.000
 PSC  H291  C29  C30   109.31  3.000
 PSC  H292  C29  C28   109.23  3.000
 PSC  H291  C29  C28   109.27  3.000
 PSC  C30   C29  C28   113.49  3.000
 PSC  H302  C30  H301  106.02  3.000
 PSC  H302  C30  C31   109.33  3.000
 PSC  H301  C30  C31   109.33  3.000
 PSC  H302  C30  C29   109.40  3.000
 PSC  H301  C30  C29   109.37  3.000
 PSC  C31   C30  C29   113.14  3.000
 PSC  H312  C31  H311  105.98  3.000
 PSC  H312  C31  C32   109.31  3.000
 PSC  H311  C31  C32   109.32  3.000
 PSC  H312  C31  C30   109.24  3.000
 PSC  H311  C31  C30   109.27  3.000
 PSC  C32   C31  C30   113.45  3.000
 PSC  H322  C32  H321  106.00  3.000
 PSC  H322  C32  C33   109.27  3.000
 PSC  H321  C32  C33   109.28  3.000
 PSC  H322  C32  C31   109.41  3.000
 PSC  H321  C32  C31   109.39  3.000
 PSC  C33   C32  C31   113.23  3.000
 PSC  H332  C33  H331  106.02  3.000
 PSC  H332  C33  C34   109.57  3.000
 PSC  H331  C33  C34   109.57  3.000
 PSC  H332  C33  C32   109.22  3.000
 PSC  H331  C33  C32   109.22  3.000
 PSC  C34   C33  C32   112.99  3.000
 PSC  H343  C34  H342  107.65  3.000
 PSC  H343  C34  H341  107.44  3.000
 PSC  H342  C34  H341  107.66  3.000
 PSC  H343  C34  C33   111.17  3.000
 PSC  H342  C34  C33   111.57  3.000
 PSC  H341  C34  C33   111.16  3.000
 PSC  C19   O03  C01   118.23  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      2.19   0.0  2
 PSC  Var_02  C14   C13  C12  C11  -179.10   0.0  2
 PSC  Var_03  C02   C03  O11  P    -179.38  30.0  1
 PSC  Var_04  C05   C04  O12  P    -135.17  30.0  1
 PSC  Var_05  O12   C04  C05  N      70.45  30.0  1
 PSC  Var_06  O04   C19  O03  C01    -4.29  30.0  3
 PSC  Var_07  O02   C1   O01  C02     1.37  30.0  3
 PSC  Var_08  O12   P    O11  C03   174.46  30.0  1
 PSC  Var_09  C06   N    C05  C04    50.03  30.0  3
 PSC  Var_10  O11   P    O12  C04  -173.83  30.0  1
 PSC  Var_11  C3    C2   C1   O01   176.13  30.0  3
 PSC  Var_12  C21   C20  C19  O03   160.57  30.0  3
 PSC  Var_13  C4    C3   C2   C1   -179.61  30.0  3
 PSC  Var_14  C5    C4   C3   C2    179.65  30.0  3
 PSC  Var_15  C6    C5   C4   C3   -179.71  30.0  3
 PSC  Var_16  C7    C6   C5   C4   -179.71  30.0  3
 PSC  Var_17  C8    C7   C6   C5   -179.50  30.0  3
 PSC  Var_18  C9    C8   C7   C6    177.39  30.0  3
 PSC  Var_19  C10   C9   C8   C7    115.48  30.0  3
 PSC  Var_20  C12   C11  C10  C9    114.83  30.0  3
 PSC  Var_21  C13   C12  C11  C10   117.04  30.0  3
 PSC  Var_22  C15   C14  C13  C12   124.02  30.0  3
 PSC  Var_23  C16   C15  C14  C13   178.93  30.0  3
 PSC  Var_24  C17   C16  C15  C14  -178.30  30.0  3
 PSC  Var_25  C18   C17  C16  C15  -179.36  30.0  3
 PSC  Var_26  C22   C21  C20  C19  -179.78  30.0  3
 PSC  Var_27  C23   C22  C21  C20   178.56  30.0  3
 PSC  Var_28  C24   C23  C22  C21  -178.64  30.0  3
 PSC  Var_29  C25   C24  C23  C22   179.35  30.0  3
 PSC  Var_30  C26   C25  C24  C23  -179.18  30.0  3
 PSC  Var_31  C27   C26  C25  C24   179.66  30.0  3
 PSC  Var_32  C28   C27  C26  C25  -179.58  30.0  3
 PSC  Var_33  C29   C28  C27  C26   179.82  30.0  3
 PSC  Var_34  C30   C29  C28  C27  -179.78  30.0  3
 PSC  Var_35  C31   C30  C29  C28   179.90  30.0  3
 PSC  Var_36  C32   C31  C30  C29  -179.86  30.0  3
 PSC  Var_37  C33   C32  C31  C30   179.97  30.0  3
 PSC  Var_38  C34   C33  C32  C31  -179.92  30.0  3
 PSC  Var_39  H061  C06  N    C05    52.62  30.0  3
 PSC  Var_40  H071  C07  N    C05    59.20  30.0  3
 PSC  Var_41  H081  C08  N    C05    69.46  30.0  3
 PSC  Var_42  H181  C18  C17  C16   -59.12  30.0  3
 PSC  Var_43  H011  C01  O03  C19   -54.91  30.0  1
 PSC  Var_44  H341  C34  C33  C32    59.81  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

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  C1   0.020
 PSC  plan-1  C2   0.020
 PSC  plan-1  O02  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

