# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 21:40:51 2022
#   Inital geometry file: a 290 line input string
#   Ligand name: (4S,7R,14S,15S)-14,15-dibromo-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: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCC
#
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
 PC9  PC9  '(4S,7R,14S,15S)-14,15-dibromo-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide'  ligand  136  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 OK
;

data_comp_PC9
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
 PC9  C48   C   CH3    0  -0.662  -17.6916   7.5124  -4.2305
 PC9  C47   C   CH2    0  -0.419  -17.1843   6.1493  -3.7803
 PC9  C46   C   CH2    0  -0.406  -15.7388   6.1858  -3.2990
 PC9  C45   C   CH2    0  -0.411  -15.2156   4.8263  -2.8528
 PC9  C44   C   CH2    0  -0.411  -13.7732   4.8674  -2.3638
 PC9  C43   C   CH2    0  -0.412  -13.2483   3.5082  -1.9178
 PC9  C42   C   CH2    0  -0.412  -11.8092   3.5539  -1.4198
 PC9  C41   C   CH2    0  -0.414  -11.2841   2.1973  -0.9663
 PC9  C40   C   CH2    0  -0.415   -9.8508   2.2527  -0.4538
 PC9  C39   C   CH2    0  -0.416   -9.3303   0.8991   0.0155
 PC9  C38   C   CH2    0  -0.407   -7.9083   0.9942   0.5531
 PC9  C37   C   CH1    0  -0.312   -7.2899  -0.3337   0.9542
 PC9  BR2   BR  BR     0  -0.127   -8.2163  -1.0851   2.5302
 PC9  C36   C   CH1    0  -0.308   -5.7867  -0.3029   1.1704
 PC9  BR1   BR  BR     0  -0.126   -5.3044   0.9559   2.6170
 PC9  C35   C   CH2    0  -0.409   -5.1363  -1.6549   1.4073
 PC9  C34   C   CH2    0  -0.420   -3.6212  -1.6499   1.2523
 PC9  C33   C   CH2    0  -0.422   -3.0189  -3.0328   1.4690
 PC9  C32   C   CH2    0  -0.586   -1.5050  -3.0019   1.3339
 PC9  C31   C   C      0   0.611   -0.8443  -4.3245   1.6103
 PC9  O31   O   O      0  -0.450   -1.4210  -5.3736   1.7496
 PC9  O2    O   O2     0  -0.467    0.4782  -4.1927   1.6800
 PC9  C2    C   CH1    0  -0.036    1.2886  -5.3414   1.9552
 PC9  C1    C   CH2    0  -0.196    1.6140  -6.1077   0.6847
 PC9  O3P   O   O2     0  -0.602    2.3206  -5.3364  -0.2634
 PC9  P     P   P      0   1.383    3.8620  -5.7507  -0.6330
 PC9  O1P   O   O      0  -0.769    4.6585  -5.9496   0.6198
 PC9  O2P   O   OP    -1  -0.776    3.8703  -6.8001  -1.7034
 PC9  O4P   O   O2     0  -0.608    4.2853  -4.2989  -1.2820
 PC9  C4    C   CH2    0  -0.186    4.6634  -4.1370  -2.6256
 PC9  C5    C   CH2    0  -0.341    6.0108  -3.4627  -2.7718
 PC9  N     N   NT     1  -0.380    7.2274  -4.2258  -2.3049
 PC9  C7    C   CH3    0  -0.565    7.2087  -5.6319  -2.7934
 PC9  C8    C   CH3    0  -0.545    8.4229  -3.5406  -2.8769
 PC9  C6    C   CH3    0  -0.561    7.3581  -4.2118  -0.8185
 PC9  C3    C   CH2    0  -0.187    2.4816  -4.8576   2.7513
 PC9  O3    O   O2     0  -0.453    3.0963  -3.7749   2.0663
 PC9  C11   C   C      0   0.623    4.3189  -3.4152   2.4331
 PC9  O11   O   O      0  -0.463    4.9047  -3.8996   3.3695
 PC9  C12   C   CH2    0  -0.596    4.8433  -2.3156   1.5524
 PC9  C13   C   CH2    0  -0.429    6.2193  -1.8032   1.9415
 PC9  C14   C   CH2    0  -0.423    6.6697  -0.6741   1.0229
 PC9  C15   C   CH2    0  -0.413    8.0635  -0.1520   1.3428
 PC9  C16   C   CH2    0  -0.411    8.5092   0.9611   0.4035
 PC9  C17   C   CH2    0  -0.412    9.8849   1.5230   0.7387
 PC9  C18   C   CH2    0  -0.412   10.3235   2.6324  -0.2086
 PC9  C19   C   CH2    0  -0.412   11.6907   3.2134   0.1295
 PC9  C20   C   CH2    0  -0.412   12.1220   4.3211  -0.8231
 PC9  C21   C   CH2    0  -0.412   13.4858   4.9122  -0.4885
 PC9  C22   C   CH2    0  -0.411   13.9111   6.0167  -1.4476
 PC9  C23   C   CH2    0  -0.411   15.2732   6.6146  -1.1181
 PC9  C24   C   CH2    0  -0.406   15.6947   7.7138  -2.0848
 PC9  C25   C   CH2    0  -0.418   17.0545   8.3196  -1.7592
 PC9  C26   C   CH3    0  -0.662   17.4636   9.4114  -2.7379
 PC9  H481  H   HCH3   0   0.216  -17.6410   8.2395  -3.4183
 PC9  H482  H   HCH3   0   0.215  -17.0916   7.9005  -5.0557
 PC9  H483  H   HCH3   0   0.225  -18.7275   7.4655  -4.5686
 PC9  H471  H   HCH2   0   0.210  -17.2733   5.4355  -4.6052
 PC9  H472  H   HCH2   0   0.210  -17.8221   5.7649  -2.9779
 PC9  H461  H   HCH2   0   0.205  -15.6518   6.8974  -2.4703
 PC9  H462  H   HCH2   0   0.205  -15.0999   6.5758  -4.0996
 PC9  H451  H   HCH2   0   0.206  -15.2977   4.1169  -3.6836
 PC9  H452  H   HCH2   0   0.206  -15.8577   4.4338  -2.0560
 PC9  H441  H   HCH2   0   0.206  -13.6924   5.5762  -1.5323
 PC9  H442  H   HCH2   0   0.206  -13.1309   5.2611  -3.1596
 PC9  H431  H   HCH2   0   0.207  -13.3232   2.8002  -2.7504
 PC9  H432  H   HCH2   0   0.206  -13.8938   3.1123  -1.1255
 PC9  H421  H   HCH2   0   0.207  -11.7356   4.2646  -0.5892
 PC9  H422  H   HCH2   0   0.207  -11.1627   3.9474  -2.2122
 PC9  H411  H   HCH2   0   0.209  -11.3475   1.4871  -1.7979
 PC9  H412  H   HCH2   0   0.208  -11.9352   1.8009  -0.1791
 PC9  H401  H   HCH2   0   0.212   -9.7895   2.9679   0.3737
 PC9  H402  H   HCH2   0   0.212   -9.1970   2.6433  -1.2414
 PC9  H391  H   HCH2   0   0.220   -9.3635   0.1871  -0.8155
 PC9  H392  H   HCH2   0   0.222  -10.0006   0.5071   0.7855
 PC9  H381  H   HCH2   0   0.246   -7.8690   1.7030   1.3832
 PC9  H382  H   HCH2   0   0.247   -7.2632   1.4036  -0.2335
 PC9  H37   H   HCH1   0   0.313   -7.4599  -1.0666   0.1590
 PC9  H36   H   HCH1   0   0.312   -5.3676   0.1457   0.2637
 PC9  H351  H   HCH2   0   0.250   -5.5652  -2.3376   0.6648
 PC9  H352  H   HCH2   0   0.248   -5.4130  -2.0521   2.3861
 PC9  H341  H   HCH2   0   0.227   -3.1720  -0.9516   1.9635
 PC9  H342  H   HCH2   0   0.226   -3.3601  -1.2841   0.2540
 PC9  H331  H   HCH2   0   0.231   -3.4451  -3.7388   0.7521
 PC9  H332  H   HCH2   0   0.230   -3.2924  -3.3952   2.4638
 PC9  H321  H   HCH2   0   0.271   -1.0747  -2.2518   2.0036
 PC9  H322  H   HCH2   0   0.280   -1.2192  -2.6892   0.3238
 PC9  H2    H   HCH1   0   0.265    0.7484  -6.0383   2.6040
 PC9  H11   H   HCH2   0   0.229    2.1585  -7.0083   0.9868
 PC9  H12   H   HCH2   0   0.246    0.6826  -6.4492   0.2262
 PC9  H41   H   HCH2   0   0.246    4.6355  -5.0785  -3.1766
 PC9  H42   H   HCH2   0   0.261    3.9604  -3.4633  -3.1247
 PC9  H51   H   HCH2   0   0.307    6.1606  -3.2720  -3.8349
 PC9  H52   H   HCH2   0   0.295    6.0317  -2.5032  -2.2542
 PC9  H71   H   HCH3   0   0.297    7.0901  -5.6340  -3.8743
 PC9  H72   H   HCH3   0   0.299    8.1522  -6.1025  -2.5297
 PC9  H73   H   HCH3   0   0.290    6.3917  -6.1812  -2.3343
 PC9  H81   H   HCH3   0   0.288    8.4047  -2.4912  -2.5941
 PC9  H82   H   HCH3   0   0.297    9.3225  -4.0094  -2.4881
 PC9  H83   H   HCH3   0   0.298    8.4017  -3.6253  -3.9595
 PC9  H61   H   HCH3   0   0.309    6.5343  -4.7352  -0.3466
 PC9  H62   H   HCH3   0   0.296    8.2967  -4.6907  -0.5529
 PC9  H63   H   HCH3   0   0.263    7.3804  -3.1787  -0.4812
 PC9  H31   H   HCH2   0   0.246    3.1780  -5.6867   2.8836
 PC9  H32   H   HCH2   0   0.250    2.1542  -4.5279   3.7411
 PC9  H121  H   HCH2   0   0.268    4.1162  -1.4973   1.5584
 PC9  H122  H   HCH2   0   0.275    4.8509  -2.6914   0.5253
 PC9  H131  H   HCH2   0   0.221    6.9459  -2.6207   1.9051
 PC9  H132  H   HCH2   0   0.232    6.2127  -1.4474   2.9752
 PC9  H141  H   HCH2   0   0.224    5.9501   0.1495   1.0803
 PC9  H142  H   HCH2   0   0.196    6.6402  -1.0121  -0.0209
 PC9  H151  H   HCH2   0   0.209    8.7831  -0.9772   1.2972
 PC9  H152  H   HCH2   0   0.212    8.0840   0.2109   2.3762
 PC9  H161  H   HCH2   0   0.208    7.7722   1.7716   0.4268
 PC9  H162  H   HCH2   0   0.205    8.5119   0.5863  -0.6265
 PC9  H171  H   HCH2   0   0.207   10.6237   0.7141   0.7193
 PC9  H172  H   HCH2   0   0.207    9.8797   1.9030   1.7664
 PC9  H181  H   HCH2   0   0.206    9.5771   3.4346  -0.1969
 PC9  H182  H   HCH2   0   0.206   10.3369   2.2485  -1.2349
 PC9  H191  H   HCH2   0   0.206   12.4387   2.4127   0.1191
 PC9  H192  H   HCH2   0   0.206   11.6768   3.6002   1.1547
 PC9  H201  H   HCH2   0   0.206   11.3705   5.1186  -0.8154
 PC9  H202  H   HCH2   0   0.206   12.1379   3.9322  -1.8476
 PC9  H211  H   HCH2   0   0.206   14.2382   4.1156  -0.4945
 PC9  H212  H   HCH2   0   0.206   13.4700   5.3047   0.5345
 PC9  H221  H   HCH2   0   0.206   13.1566   6.8112  -1.4432
 PC9  H222  H   HCH2   0   0.206   13.9271   5.6223  -2.4700
 PC9  H231  H   HCH2   0   0.206   16.0281   5.8205  -1.1194
 PC9  H232  H   HCH2   0   0.206   15.2567   7.0139  -0.0977
 PC9  H241  H   HCH2   0   0.205   14.9380   8.5065  -2.0867
 PC9  H242  H   HCH2   0   0.205   15.7128   7.3128  -3.1047
 PC9  H251  H   HCH2   0   0.210   17.8114   7.5292  -1.7552
 PC9  H252  H   HCH2   0   0.209   17.0351   8.7247  -0.7426
 PC9  H261  H   HCH3   0   0.225   18.4347   9.8379  -2.4836
 PC9  H262  H   HCH3   0   0.215   17.5303   9.0216  -3.7556
 PC9  H263  H   HCH3   0   0.215   16.7371  10.2263  -2.7472

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
 PC9  C48  C47   single  1.523  0.020  1.523
 PC9  C48  H481  single  0.970  0.020  1.090
 PC9  C48  H482  single  0.970  0.020  1.090
 PC9  C48  H483  single  0.970  0.020  1.090
 PC9  C47  C46   single  1.524  0.020  1.524
 PC9  C47  H471  single  0.970  0.020  1.090
 PC9  C47  H472  single  0.970  0.020  1.090
 PC9  C46  C45   single  1.524  0.020  1.524
 PC9  C46  H461  single  0.970  0.020  1.090
 PC9  C46  H462  single  0.970  0.020  1.090
 PC9  C45  C44   single  1.524  0.020  1.524
 PC9  C45  H451  single  0.970  0.020  1.090
 PC9  C45  H452  single  0.970  0.020  1.090
 PC9  C44  C43   single  1.524  0.020  1.524
 PC9  C44  H441  single  0.970  0.020  1.090
 PC9  C44  H442  single  0.970  0.020  1.090
 PC9  C43  C42   single  1.523  0.020  1.523
 PC9  C43  H431  single  0.970  0.020  1.090
 PC9  C43  H432  single  0.970  0.020  1.090
 PC9  C42  C41   single  1.524  0.020  1.524
 PC9  C42  H421  single  0.970  0.020  1.090
 PC9  C42  H422  single  0.970  0.020  1.090
 PC9  C41  C40   single  1.523  0.020  1.523
 PC9  C41  H411  single  0.970  0.020  1.090
 PC9  C41  H412  single  0.970  0.020  1.090
 PC9  C40  C39   single  1.524  0.020  1.524
 PC9  C40  H401  single  0.970  0.020  1.090
 PC9  C40  H402  single  0.970  0.020  1.090
 PC9  C39  C38   single  1.523  0.020  1.523
 PC9  C39  H391  single  0.970  0.020  1.090
 PC9  C39  H392  single  0.970  0.020  1.090
 PC9  C38  C37   single  1.519  0.020  1.519
 PC9  C38  H381  single  0.970  0.020  1.090
 PC9  C38  H382  single  0.970  0.020  1.090
 PC9  C37  BR2   single  1.977  0.020  1.977
 PC9  C37  C36   single  1.519  0.020  1.519
 PC9  C37  H37   single  0.970  0.020  1.090
 PC9  C36  BR1   single  1.977  0.020  1.977
 PC9  C36  C35   single  1.519  0.020  1.519
 PC9  C36  H36   single  0.970  0.020  1.090
 PC9  C35  C34   single  1.523  0.020  1.523
 PC9  C35  H351  single  0.970  0.020  1.090
 PC9  C35  H352  single  0.970  0.020  1.090
 PC9  C34  C33   single  1.524  0.020  1.524
 PC9  C34  H341  single  0.970  0.020  1.090
 PC9  C34  H342  single  0.970  0.020  1.090
 PC9  C33  C32   single  1.520  0.020  1.520
 PC9  C33  H331  single  0.970  0.020  1.090
 PC9  C33  H332  single  0.970  0.020  1.090
 PC9  C32  C31   single  1.504  0.020  1.504
 PC9  C32  H321  single  0.970  0.020  1.090
 PC9  C32  H322  single  0.970  0.020  1.090
 PC9  C31  O31   double  1.205  0.020  1.205
 PC9  C31  O2    single  1.331  0.020  1.331
 PC9  O2   C2    single  1.432  0.020  1.432
 PC9  C2   C1    single  1.519  0.020  1.519
 PC9  C2   C3    single  1.514  0.020  1.514
 PC9  C2   H2    single  0.970  0.020  1.090
 PC9  C1   O3P   single  1.412  0.020  1.412
 PC9  C1   H11   single  0.970  0.020  1.090
 PC9  C1   H12   single  0.970  0.020  1.090
 PC9  O3P  P     single  1.638  0.020  1.638
 PC9  P    O1P   deloc   1.498  0.020  1.498
 PC9  P    O2P   deloc   1.499  0.020  1.499
 PC9  P    O4P   single  1.646  0.020  1.646
 PC9  O4P  C4    single  1.405  0.020  1.405
 PC9  C4   C5    single  1.514  0.020  1.514
 PC9  C4   H41   single  0.970  0.020  1.090
 PC9  C4   H42   single  0.970  0.020  1.090
 PC9  C5   N     single  1.510  0.020  1.510
 PC9  C5   H51   single  0.970  0.020  1.090
 PC9  C5   H52   single  0.970  0.020  1.090
 PC9  N    C7    single  1.489  0.020  1.489
 PC9  N    C8    single  1.492  0.020  1.492
 PC9  N    C6    single  1.492  0.020  1.492
 PC9  C7   H71   single  0.970  0.020  1.090
 PC9  C7   H72   single  0.970  0.020  1.090
 PC9  C7   H73   single  0.970  0.020  1.090
 PC9  C8   H81   single  0.970  0.020  1.090
 PC9  C8   H82   single  0.970  0.020  1.090
 PC9  C8   H83   single  0.970  0.020  1.090
 PC9  C6   H61   single  0.970  0.020  1.090
 PC9  C6   H62   single  0.970  0.020  1.090
 PC9  C6   H63   single  0.970  0.020  1.090
 PC9  C3   O3    single  1.421  0.020  1.421
 PC9  C3   H31   single  0.970  0.020  1.090
 PC9  C3   H32   single  0.970  0.020  1.090
 PC9  O3   C11   single  1.326  0.020  1.326
 PC9  C11  O11   double  1.206  0.020  1.206
 PC9  C11  C12   single  1.503  0.020  1.503
 PC9  C12  C13   single  1.519  0.020  1.519
 PC9  C12  H121  single  0.970  0.020  1.090
 PC9  C12  H122  single  0.970  0.020  1.090
 PC9  C13  C14   single  1.524  0.020  1.524
 PC9  C13  H131  single  0.970  0.020  1.090
 PC9  C13  H132  single  0.970  0.020  1.090
 PC9  C14  C15   single  1.522  0.020  1.522
 PC9  C14  H141  single  0.970  0.020  1.090
 PC9  C14  H142  single  0.970  0.020  1.090
 PC9  C15  C16   single  1.523  0.020  1.523
 PC9  C15  H151  single  0.970  0.020  1.090
 PC9  C15  H152  single  0.970  0.020  1.090
 PC9  C16  C17   single  1.523  0.020  1.523
 PC9  C16  H161  single  0.970  0.020  1.090
 PC9  C16  H162  single  0.970  0.020  1.090
 PC9  C17  C18   single  1.523  0.020  1.523
 PC9  C17  H171  single  0.970  0.020  1.090
 PC9  C17  H172  single  0.970  0.020  1.090
 PC9  C18  C19   single  1.524  0.020  1.524
 PC9  C18  H181  single  0.970  0.020  1.090
 PC9  C18  H182  single  0.970  0.020  1.090
 PC9  C19  C20   single  1.523  0.020  1.523
 PC9  C19  H191  single  0.970  0.020  1.090
 PC9  C19  H192  single  0.970  0.020  1.090
 PC9  C20  C21   single  1.524  0.020  1.524
 PC9  C20  H201  single  0.970  0.020  1.090
 PC9  C20  H202  single  0.970  0.020  1.090
 PC9  C21  C22   single  1.523  0.020  1.523
 PC9  C21  H211  single  0.970  0.020  1.090
 PC9  C21  H212  single  0.970  0.020  1.090
 PC9  C22  C23   single  1.524  0.020  1.524
 PC9  C22  H221  single  0.970  0.020  1.090
 PC9  C22  H222  single  0.970  0.020  1.090
 PC9  C23  C24   single  1.523  0.020  1.523
 PC9  C23  H231  single  0.970  0.020  1.090
 PC9  C23  H232  single  0.970  0.020  1.090
 PC9  C24  C25   single  1.524  0.020  1.524
 PC9  C24  H241  single  0.970  0.020  1.090
 PC9  C24  H242  single  0.970  0.020  1.090
 PC9  C25  C26   single  1.522  0.020  1.522
 PC9  C25  H251  single  0.970  0.020  1.090
 PC9  C25  H252  single  0.970  0.020  1.090
 PC9  C26  H261  single  0.970  0.020  1.090
 PC9  C26  H262  single  0.970  0.020  1.090
 PC9  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
 PC9  H483  C48  H482  107.64  3.000
 PC9  H483  C48  H481  107.66  3.000
 PC9  H482  C48  H481  107.47  3.000
 PC9  H483  C48  C47   111.69  3.000
 PC9  H482  C48  C47   111.02  3.000
 PC9  H481  C48  C47   111.16  3.000
 PC9  H472  C47  H471  106.03  3.000
 PC9  H472  C47  C46   109.24  3.000
 PC9  H471  C47  C46   109.32  3.000
 PC9  H472  C47  C48   109.69  3.000
 PC9  H471  C47  C48   109.51  3.000
 PC9  C46   C47  C48   112.83  3.000
 PC9  H462  C46  H461  105.97  3.000
 PC9  H462  C46  C45   109.35  3.000
 PC9  H461  C46  C45   109.31  3.000
 PC9  H462  C46  C47   109.31  3.000
 PC9  H461  C46  C47   109.25  3.000
 PC9  C45   C46  C47   113.38  3.000
 PC9  H452  C45  H451  105.99  3.000
 PC9  H452  C45  C44   109.33  3.000
 PC9  H451  C45  C44   109.38  3.000
 PC9  H452  C45  C46   109.35  3.000
 PC9  H451  C45  C46   109.27  3.000
 PC9  C44   C45  C46   113.27  3.000
 PC9  H442  C44  H441  105.98  3.000
 PC9  H442  C44  C43   109.34  3.000
 PC9  H441  C44  C43   109.24  3.000
 PC9  H442  C44  C45   109.36  3.000
 PC9  H441  C44  C45   109.32  3.000
 PC9  C43   C44  C45   113.33  3.000
 PC9  H432  C43  H431  106.00  3.000
 PC9  H432  C43  C42   109.32  3.000
 PC9  H431  C43  C42   109.42  3.000
 PC9  H432  C43  C44   109.33  3.000
 PC9  H431  C43  C44   109.30  3.000
 PC9  C42   C43  C44   113.23  3.000
 PC9  H422  C42  H421  106.00  3.000
 PC9  H422  C42  C41   109.36  3.000
 PC9  H421  C42  C41   109.20  3.000
 PC9  H422  C42  C43   109.37  3.000
 PC9  H421  C42  C43   109.31  3.000
 PC9  C41   C42  C43   113.34  3.000
 PC9  H412  C41  H411  106.04  3.000
 PC9  H412  C41  C40   109.30  3.000
 PC9  H411  C41  C40   109.48  3.000
 PC9  H412  C41  C42   109.34  3.000
 PC9  H411  C41  C42   109.35  3.000
 PC9  C40   C41  C42   113.08  3.000
 PC9  H402  C40  H401  106.08  3.000
 PC9  H402  C40  C39   109.52  3.000
 PC9  H401  C40  C39   109.15  3.000
 PC9  H402  C40  C41   109.43  3.000
 PC9  H401  C40  C41   109.30  3.000
 PC9  C39   C40  C41   113.12  3.000
 PC9  H392  C39  H391  106.42  3.000
 PC9  H392  C39  C38   110.25  3.000
 PC9  H391  C39  C38   109.69  3.000
 PC9  H392  C39  C40   109.01  3.000
 PC9  H391  C39  C40   109.48  3.000
 PC9  C38   C39  C40   111.84  3.000
 PC9  H382  C38  H381  106.36  3.000
 PC9  H382  C38  C37   106.04  3.000
 PC9  H381  C38  C37   110.61  3.000
 PC9  H382  C38  C39   108.62  3.000
 PC9  H381  C38  C39   110.02  3.000
 PC9  C37   C38  C39   114.75  3.000
 PC9  H37   C37  C36   105.70  3.000
 PC9  H37   C37  BR2   104.59  3.000
 PC9  C36   C37  BR2   110.98  3.000
 PC9  H37   C37  C38   109.29  3.000
 PC9  C36   C37  C38   115.01  3.000
 PC9  BR2   C37  C38   110.62  3.000
 PC9  H36   C36  C35   109.26  3.000
 PC9  H36   C36  BR1   104.58  3.000
 PC9  C35   C36  BR1   110.37  3.000
 PC9  H36   C36  C37   105.62  3.000
 PC9  C35   C36  C37   115.33  3.000
 PC9  BR1   C36  C37   111.01  3.000
 PC9  H352  C35  H351  106.35  3.000
 PC9  H352  C35  C34   110.15  3.000
 PC9  H351  C35  C34   108.81  3.000
 PC9  H352  C35  C36   110.80  3.000
 PC9  H351  C35  C36   106.33  3.000
 PC9  C34   C35  C36   114.03  3.000
 PC9  H342  C34  H341  106.37  3.000
 PC9  H342  C34  C33   109.80  3.000
 PC9  H341  C34  C33   108.96  3.000
 PC9  H342  C34  C35   109.33  3.000
 PC9  H341  C34  C35   110.16  3.000
 PC9  C33   C34  C35   112.07  3.000
 PC9  H332  C33  H331  106.57  3.000
 PC9  H332  C33  C32   109.67  3.000
 PC9  H331  C33  C32   110.07  3.000
 PC9  H332  C33  C34   109.35  3.000
 PC9  H331  C33  C34   109.81  3.000
 PC9  C32   C33  C34   111.25  3.000
 PC9  H322  C32  H321  105.44  3.000
 PC9  H322  C32  C31   107.81  3.000
 PC9  H321  C32  C31   108.52  3.000
 PC9  H322  C32  C33   110.34  3.000
 PC9  H321  C32  C33   110.57  3.000
 PC9  C31   C32  C33   113.78  3.000
 PC9  O2    C31  O31   123.75  3.000
 PC9  O2    C31  C32   111.04  3.000
 PC9  O31   C31  C32   125.20  3.000
 PC9  C2    O2   C31   119.53  3.000
 PC9  H2    C2   C3    106.30  3.000
 PC9  H2    C2   C1    106.28  3.000
 PC9  C3    C2   C1    115.61  3.000
 PC9  H2    C2   O2    110.19  3.000
 PC9  C3    C2   O2    106.90  3.000
 PC9  C1    C2   O2    111.41  3.000
 PC9  H12   C1   H11   106.41  3.000
 PC9  H12   C1   O3P   108.39  3.000
 PC9  H11   C1   O3P   112.69  3.000
 PC9  H12   C1   C2    109.02  3.000
 PC9  H11   C1   C2    106.90  3.000
 PC9  O3P   C1   C2    113.16  3.000
 PC9  P     O3P  C1    118.96  3.000
 PC9  O4P   P    O2P   109.55  3.000
 PC9  O4P   P    O1P   108.08  3.000
 PC9  O2P   P    O1P   120.09  3.000
 PC9  O4P   P    O3P    96.19  3.000
 PC9  O2P   P    O3P   110.08  3.000
 PC9  O1P   P    O3P   110.20  3.000
 PC9  C4    O4P  P     123.23  3.000
 PC9  H42   C4   H41   106.52  3.000
 PC9  H42   C4   C5    104.69  3.000
 PC9  H41   C4   C5    110.99  3.000
 PC9  H42   C4   O4P   109.53  3.000
 PC9  H41   C4   O4P   112.12  3.000
 PC9  C5    C4   O4P   112.53  3.000
 PC9  H52   C5   H51   107.83  3.000
 PC9  H52   C5   N     106.40  3.000
 PC9  H51   C5   N     106.21  3.000
 PC9  H52   C5   C4    111.29  3.000
 PC9  H51   C5   C4    107.12  3.000
 PC9  N     C5   C4    117.53  3.000
 PC9  C6    N    C8    107.90  3.000
 PC9  C6    N    C7    109.68  3.000
 PC9  C8    N    C7    108.55  3.000
 PC9  C6    N    C5    111.95  3.000
 PC9  C8    N    C5    107.16  3.000
 PC9  C7    N    C5    111.45  3.000
 PC9  H73   C7   H72   109.35  3.000
 PC9  H73   C7   H71   109.70  3.000
 PC9  H72   C7   H71   109.58  3.000
 PC9  H73   C7   N     110.39  3.000
 PC9  H72   C7   N     108.56  3.000
 PC9  H71   C7   N     109.23  3.000
 PC9  H83   C8   H82   109.83  3.000
 PC9  H83   C8   H81   109.52  3.000
 PC9  H82   C8   H81   109.72  3.000
 PC9  H83   C8   N     109.31  3.000
 PC9  H82   C8   N     109.16  3.000
 PC9  H81   C8   N     109.28  3.000
 PC9  H63   C6   H62   108.98  3.000
 PC9  H63   C6   H61   109.84  3.000
 PC9  H62   C6   H61   109.71  3.000
 PC9  H63   C6   N     108.65  3.000
 PC9  H62   C6   N     108.36  3.000
 PC9  H61   C6   N     111.26  3.000
 PC9  H32   C3   H31   108.09  3.000
 PC9  H32   C3   O3    109.64  3.000
 PC9  H31   C3   O3    111.19  3.000
 PC9  H32   C3   C2    109.66  3.000
 PC9  H31   C3   C2    108.91  3.000
 PC9  O3    C3   C2    109.33  3.000
 PC9  C11   O3   C3    118.17  3.000
 PC9  C12   C11  O11   125.40  3.000
 PC9  C12   C11  O3    110.98  3.000
 PC9  O11   C11  O3    123.61  3.000
 PC9  H122  C12  H121  105.46  3.000
 PC9  H122  C12  C13   110.50  3.000
 PC9  H121  C12  C13   110.37  3.000
 PC9  H122  C12  C11   107.54  3.000
 PC9  H121  C12  C11   108.17  3.000
 PC9  C13   C12  C11   114.37  3.000
 PC9  H132  C13  H131  106.17  3.000
 PC9  H132  C13  C14   109.31  3.000
 PC9  H131  C13  C14   109.71  3.000
 PC9  H132  C13  C12   110.28  3.000
 PC9  H131  C13  C12   109.93  3.000
 PC9  C14   C13  C12   111.30  3.000
 PC9  H142  C14  H141  105.29  3.000
 PC9  H142  C14  C15   109.27  3.000
 PC9  H141  C14  C15   109.43  3.000
 PC9  H142  C14  C13   109.71  3.000
 PC9  H141  C14  C13   109.36  3.000
 PC9  C15   C14  C13   113.46  3.000
 PC9  H152  C15  H151  106.05  3.000
 PC9  H152  C15  C16   109.52  3.000
 PC9  H151  C15  C16   109.42  3.000
 PC9  H152  C15  C14   109.21  3.000
 PC9  H151  C15  C14   109.52  3.000
 PC9  C16   C15  C14   112.88  3.000
 PC9  H162  C16  H161  105.94  3.000
 PC9  H162  C16  C17   109.31  3.000
 PC9  H161  C16  C17   109.26  3.000
 PC9  H162  C16  C15   109.29  3.000
 PC9  H161  C16  C15   109.31  3.000
 PC9  C17   C16  C15   113.46  3.000
 PC9  H172  C17  H171  106.01  3.000
 PC9  H172  C17  C18   109.39  3.000
 PC9  H171  C17  C18   109.42  3.000
 PC9  H172  C17  C16   109.27  3.000
 PC9  H171  C17  C16   109.43  3.000
 PC9  C18   C17  C16   113.07  3.000
 PC9  H182  C18  H181  105.95  3.000
 PC9  H182  C18  C19   109.29  3.000
 PC9  H181  C18  C19   109.25  3.000
 PC9  H182  C18  C17   109.31  3.000
 PC9  H181  C18  C17   109.29  3.000
 PC9  C19   C18  C17   113.46  3.000
 PC9  H192  C19  H191  105.99  3.000
 PC9  H192  C19  C20   109.39  3.000
 PC9  H191  C19  C20   109.40  3.000
 PC9  H192  C19  C18   109.31  3.000
 PC9  H191  C19  C18   109.38  3.000
 PC9  C20   C19  C18   113.12  3.000
 PC9  H202  C20  H201  105.95  3.000
 PC9  H202  C20  C21   109.27  3.000
 PC9  H201  C20  C21   109.27  3.000
 PC9  H202  C20  C19   109.31  3.000
 PC9  H201  C20  C19   109.31  3.000
 PC9  C21   C20  C19   113.47  3.000
 PC9  H212  C21  H211  105.99  3.000
 PC9  H212  C21  C22   109.40  3.000
 PC9  H211  C21  C22   109.38  3.000
 PC9  H212  C21  C20   109.33  3.000
 PC9  H211  C21  C20   109.36  3.000
 PC9  C22   C21  C20   113.14  3.000
 PC9  H222  C22  H221  105.95  3.000
 PC9  H222  C22  C23   109.26  3.000
 PC9  H221  C22  C23   109.28  3.000
 PC9  H222  C22  C21   109.30  3.000
 PC9  H221  C22  C21   109.33  3.000
 PC9  C23   C22  C21   113.45  3.000
 PC9  H232  C23  H231  105.99  3.000
 PC9  H232  C23  C24   109.40  3.000
 PC9  H231  C23  C24   109.37  3.000
 PC9  H232  C23  C22   109.33  3.000
 PC9  H231  C23  C22   109.34  3.000
 PC9  C24   C23  C22   113.16  3.000
 PC9  H242  C24  H241  105.93  3.000
 PC9  H242  C24  C25   109.24  3.000
 PC9  H241  C24  C25   109.20  3.000
 PC9  H242  C24  C23   109.34  3.000
 PC9  H241  C24  C23   109.39  3.000
 PC9  C25   C24  C23   113.46  3.000
 PC9  H252  C25  H251  106.03  3.000
 PC9  H252  C25  C26   109.66  3.000
 PC9  H251  C25  C26   109.54  3.000
 PC9  H252  C25  C24   109.26  3.000
 PC9  H251  C25  C24   109.32  3.000
 PC9  C26   C25  C24   112.80  3.000
 PC9  H263  C26  H262  107.42  3.000
 PC9  H263  C26  H261  107.61  3.000
 PC9  H262  C26  H261  107.61  3.000
 PC9  H263  C26  C25   111.22  3.000
 PC9  H262  C26  C25   111.08  3.000
 PC9  H261  C26  C25   111.70  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
 PC9  Var_01  C45   C46  C47  C48  -179.67  30.0  3
 PC9  Var_02  C44   C45  C46  C47  -179.63  30.0  3
 PC9  Var_03  C43   C44  C45  C46  -179.97  30.0  3
 PC9  Var_04  C42   C43  C44  C45  -179.58  30.0  3
 PC9  Var_05  C41   C42  C43  C44   179.70  30.0  3
 PC9  Var_06  C40   C41  C42  C43  -179.30  30.0  3
 PC9  Var_07  C39   C40  C41  C42   179.31  30.0  3
 PC9  Var_08  C38   C39  C40  C41  -178.60  30.0  3
 PC9  Var_09  C37   C38  C39  C40  -176.13  30.0  3
 PC9  Var_10  C33   C34  C35  C36  -178.74  30.0  3
 PC9  Var_11  C32   C33  C34  C35  -179.02  30.0  3
 PC9  Var_12  C31   C32  C33  C34   176.89  30.0  3
 PC9  Var_13  O31   C31  C32  C33     9.75  30.0  3
 PC9  Var_14  O1P   P    O3P  C1    -49.31  30.0  3
 PC9  Var_15  C5    C4   O4P  P    -125.62  30.0  3
 PC9  Var_16  N     C5   C4   O4P    67.44  30.0  3
 PC9  Var_17  C7    N    C5   C4     46.40  30.0  3
 PC9  Var_18  O11   C11  O3   C3     -4.84  30.0  3
 PC9  Var_19  C13   C12  C11  O3    177.57  30.0  3
 PC9  Var_20  C14   C13  C12  C11  -178.84  30.0  3
 PC9  Var_21  C15   C14  C13  C12  -178.21  30.0  3
 PC9  Var_22  C16   C15  C14  C13   179.11  30.0  3
 PC9  Var_23  C17   C16  C15  C14   178.21  30.0  3
 PC9  Var_24  C18   C17  C16  C15   179.83  30.0  3
 PC9  Var_25  C19   C18  C17  C16   179.25  30.0  3
 PC9  Var_26  C20   C19  C18  C17   179.95  30.0  3
 PC9  Var_27  C21   C20  C19  C18   179.74  30.0  3
 PC9  Var_28  C22   C21  C20  C19   179.86  30.0  3
 PC9  Var_29  C23   C22  C21  C20   179.90  30.0  3
 PC9  Var_30  C24   C23  C22  C21   179.74  30.0  3
 PC9  Var_31  C25   C24  C23  C22   179.83  30.0  3
 PC9  Var_32  C26   C25  C24  C23   179.73  30.0  3
 PC9  Var_33  H481  C48  C47  C46   -59.59  30.0  3
 PC9  Var_34  H11   C1   O3P  P      -7.43  30.0  1
 PC9  Var_35  H71   C7   N    C5     54.15  30.0  3
 PC9  Var_36  H81   C8   N    C5     54.92  30.0  3
 PC9  Var_37  H61   C6   N    C5     64.71  30.0  3
 PC9  Var_38  H31   C3   O3   C11   -44.46  30.0  1
 PC9  Var_39  H261  C26  C25  C24   179.53  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
 PC9  chir_01  C37  C38  BR2  C36  positiv
 PC9  chir_02  C36  BR1  C35  C37  negativ
 PC9  chir_03  C2   O2   C1   C3   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
 PC9  plan-1  C32  0.020
 PC9  plan-1  C31  0.020
 PC9  plan-1  O31  0.020
 PC9  plan-1  O2   0.020
 PC9  plan-2  O3   0.020
 PC9  plan-2  C11  0.020
 PC9  plan-2  O11  0.020
 PC9  plan-2  C12  0.020

