# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 00:08:37 2020
#   Inital geometry file: a 290 line input string
#   Ligand name: (4R,7S)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PC7  PC7  '(4R,7S)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide'  ligand  136  52  .  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_PC7
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
 PC7  C48   C  CH3    0  -0.662   18.6596   7.4904  -2.8057
 PC7  C47   C  CH2    0  -0.419   18.1392   6.1472  -2.3126
 PC7  C46   C  CH2    0  -0.406   16.6200   6.0450  -2.3678
 PC7  C45   C  CH2    0  -0.411   16.0863   4.7036  -1.8803
 PC7  C44   C  CH2    0  -0.411   14.5660   4.6126  -1.9122
 PC7  C43   C  CH2    0  -0.411   14.0321   3.2689  -1.4309
 PC7  C42   C  CH2    0  -0.411   12.5104   3.1959  -1.4168
 PC7  C41   C  CH2    0  -0.411   11.9747   1.8484  -0.9476
 PC7  C40   C  CH2    0  -0.411   10.4548   1.8081  -0.8506
 PC7  C39   C  CH2    0  -0.412    9.9116   0.4610  -0.3891
 PC7  C38   C  CH2    0  -0.411    8.4003   0.4619  -0.1964
 PC7  C37   C  CH2    0  -0.412    7.8430  -0.8775   0.2703
 PC7  C36   C  CH2    0  -0.411    6.3431  -0.8340   0.5341
 PC7  C35   C  CH2    0  -0.412    5.7642  -2.1606   1.0110
 PC7  C34   C  CH2    0  -0.418    4.2750  -2.0704   1.3160
 PC7  C33   C  CH2    0  -0.417    3.6633  -3.3841   1.7896
 PC7  C32   C  CH2    0  -0.587    2.1873  -3.2096   2.1010
 PC7  C31   C  C      0   0.625    1.4706  -4.4650   2.5081
 PC7  O31   O  O      0  -0.457    1.9531  -5.5685   2.5495
 PC7  O2    O  O2     0  -0.464    0.2119  -4.1953   2.8472
 PC7  C2    C  CH1    0   0.003   -0.6707  -5.2572   3.2038
 PC7  C1    C  CH2    0  -0.209   -1.2000  -5.9750   1.9709
 PC7  O3P   O  O2     0  -0.605   -1.8217  -5.0845   1.0691
 PC7  P     P  P      0   1.369   -1.1559  -4.8480  -0.4059
 PC7  O1P   O  OP    -1  -0.768    0.3030  -4.5104  -0.2928
 PC7  O2P   O  O      0  -0.773   -1.5938  -5.9186  -1.3545
 PC7  O4P   O  O2     0  -0.605   -2.0229  -3.4711  -0.6780
 PC7  C4    C  CH2    0  -0.183   -1.7144  -2.7008  -1.8143
 PC7  C5    C  CH2    0  -0.338   -1.6962  -1.2214  -1.5021
 PC7  N     N  NT     1  -0.376   -0.5856  -0.7121  -0.6175
 PC7  C7    C  CH3    0  -0.588    0.7438  -1.1756  -1.1020
 PC7  C8    C  CH3    0  -0.547   -0.6248   0.7775  -0.6779
 PC7  C6    C  CH3    0  -0.566   -0.7658  -1.1244   0.8048
 PC7  C3    C  CH2    0  -0.232   -1.7287  -4.6492   4.1034
 PC7  O3    O  O2     0  -0.455   -2.4124  -3.5728   3.4702
 PC7  C11   C  C      0   0.625   -3.6250  -3.7686   2.9573
 PC7  O11   O  O      0  -0.458   -4.2668  -4.7770   3.1123
 PC7  C12   C  CH2    0  -0.599   -4.0770  -2.5770   2.1627
 PC7  C13   C  CH2    0  -0.415   -5.5828  -2.3588   2.1540
 PC7  C14   C  CH2    0  -0.417   -5.9611  -1.1782   1.2683
 PC7  C15   C  CH2    0  -0.413   -7.4436  -0.8327   1.3187
 PC7  C16   C  CH2    0  -0.412   -7.8064   0.3377   0.4129
 PC7  C17   C  CH2    0  -0.412   -9.2535   0.7922   0.5536
 PC7  C18   C  CH2    0  -0.412   -9.6066   1.9499  -0.3722
 PC7  C19   C  CH2    0  -0.412  -11.0167   2.4869  -0.1627
 PC7  C20   C  CH2    0  -0.412  -11.3683   3.6306  -1.1060
 PC7  C21   C  CH2    0  -0.412  -12.7531   4.2155  -0.8590
 PC7  C22   C  CH2    0  -0.411  -13.1035   5.3507  -1.8127
 PC7  C23   C  CH2    0  -0.411  -14.4754   5.9596  -1.5507
 PC7  C24   C  CH2    0  -0.406  -14.8228   7.0909  -2.5099
 PC7  C25   C  CH2    0  -0.419  -16.1887   7.7123  -2.2452
 PC7  C26   C  CH3    0  -0.662  -16.5195   8.8417  -3.2111
 PC7  H481  H  HCH3   0   0.225   19.7464   7.5512  -2.7370
 PC7  H482  H  HCH3   0   0.216   18.3854   7.6606  -3.8485
 PC7  H483  H  HCH3   0   0.215   18.2448   8.3124  -2.2190
 PC7  H471  H  HCH2   0   0.210   18.5778   5.3415  -2.9096
 PC7  H472  H  HCH2   0   0.209   18.4754   5.9786  -1.2846
 PC7  H461  H  HCH2   0   0.205   16.1816   6.8500  -1.7671
 PC7  H462  H  HCH2   0   0.205   16.2825   6.2186  -3.3959
 PC7  H451  H  HCH2   0   0.206   16.5125   3.8994  -2.4906
 PC7  H452  H  HCH2   0   0.205   16.4372   4.5244  -0.8577
 PC7  H441  H  HCH2   0   0.205   14.1430   5.4127  -1.2942
 PC7  H442  H  HCH2   0   0.206   14.2112   4.7997  -2.9319
 PC7  H431  H  HCH2   0   0.206   14.4311   2.4706  -2.0666
 PC7  H432  H  HCH2   0   0.205   14.4108   3.0692  -0.4223
 PC7  H421  H  HCH2   0   0.205   12.1186   3.9866  -0.7669
 PC7  H422  H  HCH2   0   0.206   12.1246   3.4107  -2.4194
 PC7  H411  H  HCH2   0   0.206   12.3208   1.0623  -1.6279
 PC7  H412  H  HCH2   0   0.205   12.4032   1.6103   0.0322
 PC7  H401  H  HCH2   0   0.205   10.1207   2.5879  -0.1567
 PC7  H402  H  HCH2   0   0.207   10.0179   2.0621  -1.8226
 PC7  H391  H  HCH2   0   0.206   10.1900  -0.3124  -1.1136
 PC7  H392  H  HCH2   0   0.205   10.3946   0.1806   0.5537
 PC7  H381  H  HCH2   0   0.205    8.1350   1.2354   0.5333
 PC7  H382  H  HCH2   0   0.207    7.9113   0.7510  -1.1333
 PC7  H371  H  HCH2   0   0.207    8.0623  -1.6459  -0.4793
 PC7  H372  H  HCH2   0   0.206    8.3625  -1.1870   1.1840
 PC7  H361  H  HCH2   0   0.206    6.1352  -0.0619   1.2834
 PC7  H362  H  HCH2   0   0.207    5.8208  -0.5198  -0.3764
 PC7  H351  H  HCH2   0   0.209    5.9377  -2.9300   0.2509
 PC7  H352  H  HCH2   0   0.209    6.3002  -2.4899   1.9079
 PC7  H341  H  HCH2   0   0.212    4.1109  -1.2997   2.0771
 PC7  H342  H  HCH2   0   0.208    3.7428  -1.7288   0.4203
 PC7  H331  H  HCH2   0   0.224    3.7951  -4.1470   1.0182
 PC7  H332  H  HCH2   0   0.223    4.1976  -3.7385   2.6753
 PC7  H321  H  HCH2   0   0.264    2.0449  -2.4570   2.8826
 PC7  H322  H  HCH2   0   0.269    1.6623  -2.8325   1.2209
 PC7  H2    H  HCH1   0   0.260   -0.1508  -6.0057   3.8120
 PC7  H11   H  HCH2   0   0.240   -0.3802  -6.5298   1.5059
 PC7  H12   H  HCH2   0   0.242   -1.9326  -6.7174   2.2995
 PC7  H41   H  HCH2   0   0.238   -0.7744  -3.0015  -2.2853
 PC7  H42   H  HCH2   0   0.264   -2.4906  -2.8226  -2.5756
 PC7  H51   H  HCH2   0   0.306   -1.6002  -0.6868  -2.4476
 PC7  H52   H  HCH2   0   0.294   -2.6332  -0.9084  -1.0396
 PC7  H71   H  HCH3   0   0.302    0.8496  -0.9270  -2.1551
 PC7  H72   H  HCH3   0   0.293    1.5157  -0.6653  -0.5316
 PC7  H73   H  HCH3   0   0.303    0.8343  -2.2485  -0.9582
 PC7  H81   H  HCH3   0   0.295   -1.6056   1.1241  -0.3624
 PC7  H82   H  HCH3   0   0.295    0.1371   1.1812  -0.0168
 PC7  H83   H  HCH3   0   0.296   -0.4324   1.1021  -1.6970
 PC7  H61   H  HCH3   0   0.314   -0.6832  -2.1991   0.9024
 PC7  H62   H  HCH3   0   0.288    0.0041  -0.6406   1.4009
 PC7  H63   H  HCH3   0   0.282   -1.7427  -0.7975   1.1503
 PC7  H31   H  HCH2   0   0.251   -2.4155  -5.4288   4.4347
 PC7  H32   H  HCH2   0   0.265   -1.2502  -4.2273   4.9880
 PC7  H121  H  HCH2   0   0.254   -3.5650  -1.6822   2.5212
 PC7  H122  H  HCH2   0   0.278   -3.7176  -2.7444   1.1414
 PC7  H131  H  HCH2   0   0.227   -6.0922  -3.2602   1.8053
 PC7  H132  H  HCH2   0   0.224   -5.9332  -2.1766   3.1743
 PC7  H141  H  HCH2   0   0.211   -5.3831  -0.2978   1.5706
 PC7  H142  H  HCH2   0   0.212   -5.6674  -1.3919   0.2341
 PC7  H151  H  HCH2   0   0.210   -8.0382  -1.7100   1.0416
 PC7  H152  H  HCH2   0   0.208   -7.7195  -0.5918   2.3513
 PC7  H161  H  HCH2   0   0.206   -7.1449   1.1827   0.6356
 PC7  H162  H  HCH2   0   0.208   -7.6065   0.0664  -0.6296
 PC7  H171  H  HCH2   0   0.207   -9.9265  -0.0501   0.3578
 PC7  H172  H  HCH2   0   0.206   -9.4364   1.0892   1.5925
 PC7  H181  H  HCH2   0   0.205   -8.8873   2.7634  -0.2234
 PC7  H182  H  HCH2   0   0.207   -9.4881   1.6312  -1.4138
 PC7  H191  H  HCH2   0   0.207  -11.7417   1.6749  -0.2887
 PC7  H192  H  HCH2   0   0.206  -11.1214   2.8260   0.8742
 PC7  H201  H  HCH2   0   0.206  -10.6190   4.4243  -1.0077
 PC7  H202  H  HCH2   0   0.206  -11.3012   3.2801  -2.1421
 PC7  H211  H  HCH2   0   0.206  -13.5050   3.4230  -0.9448
 PC7  H212  H  HCH2   0   0.206  -12.8126   4.5771   0.1738
 PC7  H221  H  HCH2   0   0.206  -12.3406   6.1340  -1.7397
 PC7  H222  H  HCH2   0   0.206  -13.0609   4.9840  -2.8445
 PC7  H231  H  HCH2   0   0.206  -15.2398   5.1774  -1.6189
 PC7  H232  H  HCH2   0   0.206  -14.5150   6.3313  -0.5206
 PC7  H241  H  HCH2   0   0.205  -14.0540   7.8695  -2.4473
 PC7  H242  H  HCH2   0   0.205  -14.7894   6.7173  -3.5397
 PC7  H251  H  HCH2   0   0.210  -16.9583   6.9369  -2.3100
 PC7  H252  H  HCH2   0   0.209  -16.2219   8.0859  -1.2169
 PC7  H261  H  HCH3   0   0.215  -16.5298   8.4854  -4.2431
 PC7  H262  H  HCH3   0   0.225  -17.4973   9.2777  -3.0026
 PC7  H263  H  HCH3   0   0.215  -15.7803   9.6426  -3.1487

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
 PC7  C48  C47   single  1.523  0.020  1.523
 PC7  C48  H481  single  0.970  0.020  1.090
 PC7  C48  H482  single  0.970  0.020  1.090
 PC7  C48  H483  single  0.970  0.020  1.090
 PC7  C47  C46   single  1.524  0.020  1.524
 PC7  C47  H471  single  0.970  0.020  1.090
 PC7  C47  H472  single  0.970  0.020  1.090
 PC7  C46  C45   single  1.524  0.020  1.524
 PC7  C46  H461  single  0.970  0.020  1.090
 PC7  C46  H462  single  0.970  0.020  1.090
 PC7  C45  C44   single  1.523  0.020  1.523
 PC7  C45  H451  single  0.970  0.020  1.090
 PC7  C45  H452  single  0.970  0.020  1.090
 PC7  C44  C43   single  1.524  0.020  1.524
 PC7  C44  H441  single  0.970  0.020  1.090
 PC7  C44  H442  single  0.970  0.020  1.090
 PC7  C43  C42   single  1.523  0.020  1.523
 PC7  C43  H431  single  0.970  0.020  1.090
 PC7  C43  H432  single  0.970  0.020  1.090
 PC7  C42  C41   single  1.524  0.020  1.524
 PC7  C42  H421  single  0.970  0.020  1.090
 PC7  C42  H422  single  0.970  0.020  1.090
 PC7  C41  C40   single  1.524  0.020  1.524
 PC7  C41  H411  single  0.970  0.020  1.090
 PC7  C41  H412  single  0.970  0.020  1.090
 PC7  C40  C39   single  1.524  0.020  1.524
 PC7  C40  H401  single  0.970  0.020  1.090
 PC7  C40  H402  single  0.970  0.020  1.090
 PC7  C39  C38   single  1.524  0.020  1.524
 PC7  C39  H391  single  0.970  0.020  1.090
 PC7  C39  H392  single  0.970  0.020  1.090
 PC7  C38  C37   single  1.524  0.020  1.524
 PC7  C38  H381  single  0.970  0.020  1.090
 PC7  C38  H382  single  0.970  0.020  1.090
 PC7  C37  C36   single  1.524  0.020  1.524
 PC7  C37  H371  single  0.970  0.020  1.090
 PC7  C37  H372  single  0.970  0.020  1.090
 PC7  C36  C35   single  1.524  0.020  1.524
 PC7  C36  H361  single  0.970  0.020  1.090
 PC7  C36  H362  single  0.970  0.020  1.090
 PC7  C35  C34   single  1.523  0.020  1.523
 PC7  C35  H351  single  0.970  0.020  1.090
 PC7  C35  H352  single  0.970  0.020  1.090
 PC7  C34  C33   single  1.525  0.020  1.525
 PC7  C34  H341  single  0.970  0.020  1.090
 PC7  C34  H342  single  0.970  0.020  1.090
 PC7  C33  C32   single  1.519  0.020  1.519
 PC7  C33  H331  single  0.970  0.020  1.090
 PC7  C33  H332  single  0.970  0.020  1.090
 PC7  C32  C31   single  1.502  0.020  1.502
 PC7  C32  H321  single  0.970  0.020  1.090
 PC7  C32  H322  single  0.970  0.020  1.090
 PC7  C31  O31   double  1.205  0.020  1.205
 PC7  C31  O2    single  1.331  0.020  1.331
 PC7  O2   C2    single  1.426  0.020  1.426
 PC7  C2   C1    single  1.522  0.020  1.522
 PC7  C2   C3    single  1.516  0.020  1.516
 PC7  C2   H2    single  0.970  0.020  1.090
 PC7  C1   O3P   single  1.412  0.020  1.412
 PC7  C1   H11   single  0.970  0.020  1.090
 PC7  C1   H12   single  0.970  0.020  1.090
 PC7  O3P  P     single  1.635  0.020  1.635
 PC7  P    O1P   deloc   1.502  0.020  1.502
 PC7  P    O2P   deloc   1.496  0.020  1.496
 PC7  P    O4P   single  1.650  0.020  1.650
 PC7  O4P  C4    single  1.407  0.020  1.407
 PC7  C4   C5    single  1.512  0.020  1.512
 PC7  C4   H41   single  0.970  0.020  1.090
 PC7  C4   H42   single  0.970  0.020  1.090
 PC7  C5   N     single  1.508  0.020  1.508
 PC7  C5   H51   single  0.970  0.020  1.090
 PC7  C5   H52   single  0.970  0.020  1.090
 PC7  N    C7    single  1.489  0.020  1.489
 PC7  N    C8    single  1.491  0.020  1.491
 PC7  N    C6    single  1.492  0.020  1.492
 PC7  C7   H71   single  0.970  0.020  1.090
 PC7  C7   H72   single  0.970  0.020  1.090
 PC7  C7   H73   single  0.970  0.020  1.090
 PC7  C8   H81   single  0.970  0.020  1.090
 PC7  C8   H82   single  0.970  0.020  1.090
 PC7  C8   H83   single  0.970  0.020  1.090
 PC7  C6   H61   single  0.970  0.020  1.090
 PC7  C6   H62   single  0.970  0.020  1.090
 PC7  C6   H63   single  0.970  0.020  1.090
 PC7  C3   O3    single  1.424  0.020  1.424
 PC7  C3   H31   single  0.970  0.020  1.090
 PC7  C3   H32   single  0.970  0.020  1.090
 PC7  O3   C11   single  1.331  0.020  1.331
 PC7  C11  O11   double  1.205  0.020  1.205
 PC7  C11  C12   single  1.502  0.020  1.502
 PC7  C12  C13   single  1.522  0.020  1.522
 PC7  C12  H121  single  0.970  0.020  1.090
 PC7  C12  H122  single  0.970  0.020  1.090
 PC7  C13  C14   single  1.524  0.020  1.524
 PC7  C13  H131  single  0.970  0.020  1.090
 PC7  C13  H132  single  0.970  0.020  1.090
 PC7  C14  C15   single  1.523  0.020  1.523
 PC7  C14  H141  single  0.970  0.020  1.090
 PC7  C14  H142  single  0.970  0.020  1.090
 PC7  C15  C16   single  1.524  0.020  1.524
 PC7  C15  H151  single  0.970  0.020  1.090
 PC7  C15  H152  single  0.970  0.020  1.090
 PC7  C16  C17   single  1.523  0.020  1.523
 PC7  C16  H161  single  0.970  0.020  1.090
 PC7  C16  H162  single  0.970  0.020  1.090
 PC7  C17  C18   single  1.524  0.020  1.524
 PC7  C17  H171  single  0.970  0.020  1.090
 PC7  C17  H172  single  0.970  0.020  1.090
 PC7  C18  C19   single  1.523  0.020  1.523
 PC7  C18  H181  single  0.970  0.020  1.090
 PC7  C18  H182  single  0.970  0.020  1.090
 PC7  C19  C20   single  1.524  0.020  1.524
 PC7  C19  H191  single  0.970  0.020  1.090
 PC7  C19  H192  single  0.970  0.020  1.090
 PC7  C20  C21   single  1.523  0.020  1.523
 PC7  C20  H201  single  0.970  0.020  1.090
 PC7  C20  H202  single  0.970  0.020  1.090
 PC7  C21  C22   single  1.524  0.020  1.524
 PC7  C21  H211  single  0.970  0.020  1.090
 PC7  C21  H212  single  0.970  0.020  1.090
 PC7  C22  C23   single  1.524  0.020  1.524
 PC7  C22  H221  single  0.970  0.020  1.090
 PC7  C22  H222  single  0.970  0.020  1.090
 PC7  C23  C24   single  1.523  0.020  1.523
 PC7  C23  H231  single  0.970  0.020  1.090
 PC7  C23  H232  single  0.970  0.020  1.090
 PC7  C24  C25   single  1.524  0.020  1.524
 PC7  C24  H241  single  0.970  0.020  1.090
 PC7  C24  H242  single  0.970  0.020  1.090
 PC7  C25  C26   single  1.523  0.020  1.523
 PC7  C25  H251  single  0.970  0.020  1.090
 PC7  C25  H252  single  0.970  0.020  1.090
 PC7  C26  H261  single  0.970  0.020  1.090
 PC7  C26  H262  single  0.970  0.020  1.090
 PC7  C26  H263  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
 PC7  H483  C48  H482  107.49  3.000
 PC7  H483  C48  H481  107.62  3.000
 PC7  H482  C48  H481  107.56  3.000
 PC7  H483  C48  C47   111.12  3.000
 PC7  H482  C48  C47   111.17  3.000
 PC7  H481  C48  C47   111.68  3.000
 PC7  H472  C47  H471  106.00  3.000
 PC7  H472  C47  C46   109.26  3.000
 PC7  H471  C47  C46   109.30  3.000
 PC7  H472  C47  C48   109.58  3.000
 PC7  H471  C47  C48   109.62  3.000
 PC7  C46   C47  C48   112.85  3.000
 PC7  H462  C46  H461  105.94  3.000
 PC7  H462  C46  C45   109.38  3.000
 PC7  H461  C46  C45   109.34  3.000
 PC7  H462  C46  C47   109.29  3.000
 PC7  H461  C46  C47   109.25  3.000
 PC7  C45   C46  C47   113.37  3.000
 PC7  H452  C45  H451  105.97  3.000
 PC7  H452  C45  C44   109.23  3.000
 PC7  H451  C45  C44   109.43  3.000
 PC7  H452  C45  C46   109.29  3.000
 PC7  H451  C45  C46   109.37  3.000
 PC7  C44   C45  C46   113.29  3.000
 PC7  H442  C44  H441  105.97  3.000
 PC7  H442  C44  C43   109.33  3.000
 PC7  H441  C44  C43   109.30  3.000
 PC7  H442  C44  C45   109.41  3.000
 PC7  H441  C44  C45   109.26  3.000
 PC7  C43   C44  C45   113.31  3.000
 PC7  H432  C43  H431  105.99  3.000
 PC7  H432  C43  C42   109.15  3.000
 PC7  H431  C43  C42   109.53  3.000
 PC7  H432  C43  C44   109.28  3.000
 PC7  H431  C43  C44   109.37  3.000
 PC7  C42   C43  C44   113.27  3.000
 PC7  H422  C42  H421  105.98  3.000
 PC7  H422  C42  C41   109.34  3.000
 PC7  H421  C42  C41   109.25  3.000
 PC7  H422  C42  C43   109.50  3.000
 PC7  H421  C42  C43   109.15  3.000
 PC7  C41   C42  C43   113.35  3.000
 PC7  H412  C41  H411  106.01  3.000
 PC7  H412  C41  C40   109.11  3.000
 PC7  H411  C41  C40   109.62  3.000
 PC7  H412  C41  C42   109.27  3.000
 PC7  H411  C41  C42   109.40  3.000
 PC7  C40   C41  C42   113.18  3.000
 PC7  H402  C40  H401  105.98  3.000
 PC7  H402  C40  C39   109.36  3.000
 PC7  H401  C40  C39   109.18  3.000
 PC7  H402  C40  C41   109.58  3.000
 PC7  H401  C40  C41   109.00  3.000
 PC7  C39   C40  C41   113.47  3.000
 PC7  H392  C39  H391  106.04  3.000
 PC7  H392  C39  C38   109.18  3.000
 PC7  H391  C39  C38   109.63  3.000
 PC7  H392  C39  C40   109.25  3.000
 PC7  H391  C39  C40   109.46  3.000
 PC7  C38   C39  C40   113.03  3.000
 PC7  H382  C38  H381  105.97  3.000
 PC7  H382  C38  C37   109.30  3.000
 PC7  H381  C38  C37   109.14  3.000
 PC7  H382  C38  C39   109.56  3.000
 PC7  H381  C38  C39   108.95  3.000
 PC7  C37   C38  C39   113.64  3.000
 PC7  H372  C37  H371  106.11  3.000
 PC7  H372  C37  C36   109.30  3.000
 PC7  H371  C37  C36   109.61  3.000
 PC7  H372  C37  C38   109.28  3.000
 PC7  H371  C37  C38   109.49  3.000
 PC7  C36   C37  C38   112.83  3.000
 PC7  H362  C36  H361  106.01  3.000
 PC7  H362  C36  C35   109.19  3.000
 PC7  H361  C36  C35   109.10  3.000
 PC7  H362  C36  C37   109.48  3.000
 PC7  H361  C36  C37   108.98  3.000
 PC7  C35   C36  C37   113.78  3.000
 PC7  H352  C35  H351  106.22  3.000
 PC7  H352  C35  C34   109.41  3.000
 PC7  H351  C35  C34   109.60  3.000
 PC7  H352  C35  C36   109.40  3.000
 PC7  H351  C35  C36   109.52  3.000
 PC7  C34   C35  C36   112.49  3.000
 PC7  H342  C34  H341  106.00  3.000
 PC7  H342  C34  C33   109.11  3.000
 PC7  H341  C34  C33   109.29  3.000
 PC7  H342  C34  C35   109.24  3.000
 PC7  H341  C34  C35   109.10  3.000
 PC7  C33   C34  C35   113.80  3.000
 PC7  H332  C33  H331  106.66  3.000
 PC7  H332  C33  C32   110.25  3.000
 PC7  H331  C33  C32   110.01  3.000
 PC7  H332  C33  C34   109.56  3.000
 PC7  H331  C33  C34   109.50  3.000
 PC7  C32   C33  C34   110.77  3.000
 PC7  H322  C32  H321  106.00  3.000
 PC7  H322  C32  C31   106.12  3.000
 PC7  H321  C32  C31   108.61  3.000
 PC7  H322  C32  C33   109.98  3.000
 PC7  H321  C32  C33   110.61  3.000
 PC7  C31   C32  C33   115.05  3.000
 PC7  O2    C31  O31   123.74  3.000
 PC7  O2    C31  C32   110.54  3.000
 PC7  O31   C31  C32   125.71  3.000
 PC7  C2    O2   C31   119.86  3.000
 PC7  H2    C2   C3    106.01  3.000
 PC7  H2    C2   C1    107.01  3.000
 PC7  C3    C2   C1    115.29  3.000
 PC7  H2    C2   O2    110.73  3.000
 PC7  C3    C2   O2    106.36  3.000
 PC7  C1    C2   O2    111.34  3.000
 PC7  H12   C1   H11   106.58  3.000
 PC7  H12   C1   O3P   108.98  3.000
 PC7  H11   C1   O3P   112.25  3.000
 PC7  H12   C1   C2    108.05  3.000
 PC7  H11   C1   C2    108.84  3.000
 PC7  O3P   C1   C2    111.92  3.000
 PC7  P     O3P  C1    119.21  3.000
 PC7  O4P   P    O2P   109.81  3.000
 PC7  O4P   P    O1P   109.60  3.000
 PC7  O2P   P    O1P   119.54  3.000
 PC7  O4P   P    O3P    93.18  3.000
 PC7  O2P   P    O3P   110.44  3.000
 PC7  O1P   P    O3P   111.11  3.000
 PC7  C4    O4P  P     118.35  3.000
 PC7  H42   C4   H41   106.23  3.000
 PC7  H42   C4   C5    105.13  3.000
 PC7  H41   C4   C5    110.34  3.000
 PC7  H42   C4   O4P   110.21  3.000
 PC7  H41   C4   O4P   112.69  3.000
 PC7  C5    C4   O4P   111.81  3.000
 PC7  H52   C5   H51   107.61  3.000
 PC7  H52   C5   N     106.67  3.000
 PC7  H51   C5   N     106.15  3.000
 PC7  H52   C5   C4    110.98  3.000
 PC7  H51   C5   C4    107.56  3.000
 PC7  N     C5   C4    117.41  3.000
 PC7  C6    N    C8    108.15  3.000
 PC7  C6    N    C7    109.39  3.000
 PC7  C8    N    C7    108.74  3.000
 PC7  C6    N    C5    112.14  3.000
 PC7  C8    N    C5    107.11  3.000
 PC7  C7    N    C5    111.19  3.000
 PC7  H73   C7   H72   109.57  3.000
 PC7  H73   C7   H71   110.24  3.000
 PC7  H72   C7   H71   109.38  3.000
 PC7  H73   C7   N     109.80  3.000
 PC7  H72   C7   N     108.49  3.000
 PC7  H71   C7   N     109.33  3.000
 PC7  H83   C8   H82   109.61  3.000
 PC7  H83   C8   H81   109.67  3.000
 PC7  H82   C8   H81   109.73  3.000
 PC7  H83   C8   N     109.37  3.000
 PC7  H82   C8   N     109.15  3.000
 PC7  H81   C8   N     109.29  3.000
 PC7  H63   C6   H62   109.17  3.000
 PC7  H63   C6   H61   109.80  3.000
 PC7  H62   C6   H61   109.78  3.000
 PC7  H63   C6   N     109.19  3.000
 PC7  H62   C6   N     108.31  3.000
 PC7  H61   C6   N     110.56  3.000
 PC7  H32   C3   H31   107.84  3.000
 PC7  H32   C3   O3    106.20  3.000
 PC7  H31   C3   O3    111.91  3.000
 PC7  H32   C3   C2    109.28  3.000
 PC7  H31   C3   C2    109.45  3.000
 PC7  O3    C3   C2    111.99  3.000
 PC7  C11   O3   C3    119.84  3.000
 PC7  C12   C11  O11   124.87  3.000
 PC7  C12   C11  O3    111.18  3.000
 PC7  O11   C11  O3    123.95  3.000
 PC7  H122  C12  H121  106.11  3.000
 PC7  H122  C12  C13   109.95  3.000
 PC7  H121  C12  C13   110.40  3.000
 PC7  H122  C12  C11   105.86  3.000
 PC7  H121  C12  C11   109.61  3.000
 PC7  C13   C12  C11   114.50  3.000
 PC7  H132  C13  H131  106.60  3.000
 PC7  H132  C13  C14   109.49  3.000
 PC7  H131  C13  C14   109.75  3.000
 PC7  H132  C13  C12   109.60  3.000
 PC7  H131  C13  C12   110.18  3.000
 PC7  C14   C13  C12   111.11  3.000
 PC7  H142  C14  H141  106.00  3.000
 PC7  H142  C14  C15   109.65  3.000
 PC7  H141  C14  C15   108.78  3.000
 PC7  H142  C14  C13   109.32  3.000
 PC7  H141  C14  C13   109.34  3.000
 PC7  C15   C14  C13   113.47  3.000
 PC7  H152  C15  H151  106.13  3.000
 PC7  H152  C15  C16   109.35  3.000
 PC7  H151  C15  C16   109.61  3.000
 PC7  H152  C15  C14   109.04  3.000
 PC7  H151  C15  C14   109.77  3.000
 PC7  C16   C15  C14   112.73  3.000
 PC7  H162  C16  H161  105.91  3.000
 PC7  H162  C16  C17   109.58  3.000
 PC7  H161  C16  C17   108.94  3.000
 PC7  H162  C16  C15   109.39  3.000
 PC7  H161  C16  C15   109.13  3.000
 PC7  C17   C16  C15   113.61  3.000
 PC7  H172  C17  H171  105.97  3.000
 PC7  H172  C17  C18   109.35  3.000
 PC7  H171  C17  C18   109.46  3.000
 PC7  H172  C17  C16   109.09  3.000
 PC7  H171  C17  C16   109.73  3.000
 PC7  C18   C17  C16   113.00  3.000
 PC7  H182  C18  H181  105.90  3.000
 PC7  H182  C18  C19   109.48  3.000
 PC7  H181  C18  C19   109.10  3.000
 PC7  H182  C18  C17   109.36  3.000
 PC7  H181  C18  C17   109.23  3.000
 PC7  C19   C18  C17   113.50  3.000
 PC7  H192  C19  H191  105.96  3.000
 PC7  H192  C19  C20   109.36  3.000
 PC7  H191  C19  C20   109.41  3.000
 PC7  H192  C19  C18   109.13  3.000
 PC7  H191  C19  C18   109.60  3.000
 PC7  C20   C19  C18   113.14  3.000
 PC7  H202  C20  H201  105.94  3.000
 PC7  H202  C20  C21   109.38  3.000
 PC7  H201  C20  C21   109.20  3.000
 PC7  H202  C20  C19   109.34  3.000
 PC7  H201  C20  C19   109.29  3.000
 PC7  C21   C20  C19   113.42  3.000
 PC7  H212  C21  H211  105.98  3.000
 PC7  H212  C21  C22   109.37  3.000
 PC7  H211  C21  C22   109.39  3.000
 PC7  H212  C21  C20   109.20  3.000
 PC7  H211  C21  C20   109.47  3.000
 PC7  C22   C21  C20   113.18  3.000
 PC7  H222  C22  H221  105.96  3.000
 PC7  H222  C22  C23   109.31  3.000
 PC7  H221  C22  C23   109.26  3.000
 PC7  H222  C22  C21   109.33  3.000
 PC7  H221  C22  C21   109.31  3.000
 PC7  C23   C22  C21   113.40  3.000
 PC7  H232  C23  H231  105.99  3.000
 PC7  H232  C23  C24   109.37  3.000
 PC7  H231  C23  C24   109.38  3.000
 PC7  H232  C23  C22   109.26  3.000
 PC7  H231  C23  C22   109.40  3.000
 PC7  C24   C23  C22   113.19  3.000
 PC7  H242  C24  H241  105.94  3.000
 PC7  H242  C24  C25   109.24  3.000
 PC7  H241  C24  C25   109.21  3.000
 PC7  H242  C24  C23   109.36  3.000
 PC7  H241  C24  C23   109.37  3.000
 PC7  C25   C24  C23   113.44  3.000
 PC7  H252  C25  H251  106.03  3.000
 PC7  H252  C25  C26   109.65  3.000
 PC7  H251  C25  C26   109.58  3.000
 PC7  H252  C25  C24   109.25  3.000
 PC7  H251  C25  C24   109.34  3.000
 PC7  C26   C25  C24   112.77  3.000
 PC7  H263  C26  H262  107.62  3.000
 PC7  H263  C26  H261  107.45  3.000
 PC7  H262  C26  H261  107.62  3.000
 PC7  H263  C26  C25   111.15  3.000
 PC7  H262  C26  C25   111.72  3.000
 PC7  H261  C26  C25   111.08  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
 PC7  Var_01  C45   C46  C47  C48   179.85  30.0  3
 PC7  Var_02  C44   C45  C46  C47   178.94  30.0  3
 PC7  Var_03  C43   C44  C45  C46   179.73  30.0  3
 PC7  Var_04  C42   C43  C44  C45   177.98  30.0  3
 PC7  Var_05  C41   C42  C43  C44   179.48  30.0  3
 PC7  Var_06  C40   C41  C42  C43   176.35  30.0  3
 PC7  Var_07  C39   C40  C41  C42   179.69  30.0  3
 PC7  Var_08  C38   C39  C40  C41   175.75  30.0  3
 PC7  Var_09  C37   C38  C39  C40  -179.78  30.0  3
 PC7  Var_10  C36   C37  C38  C39   176.69  30.0  3
 PC7  Var_11  C35   C36  C37  C38  -179.62  30.0  3
 PC7  Var_12  C34   C35  C36  C37   177.83  30.0  3
 PC7  Var_13  C33   C34  C35  C36   179.72  30.0  3
 PC7  Var_14  C32   C33  C34  C35   178.81  30.0  3
 PC7  Var_15  C31   C32  C33  C34   176.93  30.0  3
 PC7  Var_16  O31   C31  C32  C33    -3.18  30.0  3
 PC7  Var_17  O1P   P    O3P  C1    -51.23  30.0  3
 PC7  Var_18  C5    C4   O4P  P    -137.23  30.0  3
 PC7  Var_19  N     C5   C4   O4P    68.78  30.0  3
 PC7  Var_20  C7    N    C5   C4     50.42  30.0  3
 PC7  Var_21  O11   C11  O3   C3      8.27  30.0  3
 PC7  Var_22  C13   C12  C11  O3   -149.73  30.0  3
 PC7  Var_23  C14   C13  C12  C11  -176.98  30.0  3
 PC7  Var_24  C15   C14  C13  C12  -174.80  30.0  3
 PC7  Var_25  C16   C15  C14  C13  -179.23  30.0  3
 PC7  Var_26  C17   C16  C15  C14  -174.11  30.0  3
 PC7  Var_27  C18   C17  C16  C15  -179.19  30.0  3
 PC7  Var_28  C19   C18  C17  C16  -175.38  30.0  3
 PC7  Var_29  C20   C19  C18  C17  -179.16  30.0  3
 PC7  Var_30  C21   C20  C19  C18  -177.32  30.0  3
 PC7  Var_31  C22   C21  C20  C19  -179.52  30.0  3
 PC7  Var_32  C23   C22  C21  C20  -178.75  30.0  3
 PC7  Var_33  C24   C23  C22  C21  -179.80  30.0  3
 PC7  Var_34  C25   C24  C23  C22  -179.49  30.0  3
 PC7  Var_35  C26   C25  C24  C23   179.94  30.0  3
 PC7  Var_36  H481  C48  C47  C46   178.72  30.0  3
 PC7  Var_37  H11   C1   O3P  P      -8.01  30.0  1
 PC7  Var_38  H71   C7   N    C5     52.24  30.0  3
 PC7  Var_39  H81   C8   N    C5     57.58  30.0  3
 PC7  Var_40  H61   C6   N    C5     65.57  30.0  3
 PC7  Var_41  H31   C3   O3   C11   -21.73  30.0  2
 PC7  Var_42  H261  C26  C25  C24    60.16  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
 PC7  chir_01  C2  O2  C1  C3  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
 PC7  plan-1  C32  0.020
 PC7  plan-1  C31  0.020
 PC7  plan-1  O31  0.020
 PC7  plan-1  O2   0.020
 PC7  plan-2  O3   0.020
 PC7  plan-2  C11  0.020
 PC7  plan-2  O11  0.020
 PC7  plan-2  C12  0.020

