# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 02:00:14 2021
#   Inital geometry file: a 218 line input string
#   Ligand name: (4R,8S,16S,20R)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCO[P](O)(O)=O
#
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
 PMK  PMK  '(4R,8S,16S,20R)-4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate'  ligand  104  37  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PMK
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
 PMK  O1    O  OH1   0  -0.732   7.7552  -32.2509  -27.9293
 PMK  CAA   C  CH3   0  -0.662   7.0137  -27.9517  -36.0839
 PMK  CAB   C  CH3   0  -0.678   3.8395  -23.8136  -30.0978
 PMK  CAC   C  CH3   0  -0.670   7.0588  -26.7852  -31.5895
 PMK  CAD   C  CH3   0  -0.659  -0.7125  -18.8501  -28.9880
 PMK  CAE   C  CH3   0  -0.672   9.5575  -21.4375  -31.8026
 PMK  CAF   C  CH3   0  -0.660   5.8889  -17.0346  -32.2034
 PMK  OAG   O  O     0  -0.715  10.1891  -32.0643  -26.9894
 PMK  OAL   O  OH1   0  -0.742   8.5336  -30.0933  -26.7939
 PMK  CAM   C  CH2   0  -0.420   7.2045  -26.4654  -35.8184
 PMK  CAN   C  CH2   0  -0.412   5.9448  -25.7883  -35.2904
 PMK  CAO   C  CH2   0  -0.437   6.1476  -24.3050  -35.0106
 PMK  CAP   C  CH2   0  -0.416   4.9177  -23.5837  -34.4671
 PMK  CAR   C  CH2   0  -0.454   9.8519  -28.4569  -29.4974
 PMK  CAT   C  CH2   0  -0.423   9.4076  -24.4253  -30.9093
 PMK  CAV   C  CH2   0  -0.421   6.8549  -19.9633  -31.3335
 PMK  CAX   C  CH2   0  -0.195  10.3284  -29.8895  -29.3796
 PMK  CAY   C  CH2   0  -0.407   3.3333  -23.2384  -32.5134
 PMK  CAZ   C  CH2   0  -0.410   8.7967  -28.2490  -30.5772
 PMK  CBA   C  CH2   0  -0.411   1.5302  -22.9885  -30.7422
 PMK  CBB   C  CH2   0  -0.427   9.4281  -25.9028  -31.3088
 PMK  CBC   C  CH2   0  -0.392   0.4962  -20.8319  -29.9053
 PMK  CBD   C  CH2   0  -0.417   8.2607  -23.5972  -31.4740
 PMK  CBE   C  CH2   0  -0.424   1.3737  -18.4729  -30.3665
 PMK  CBF   C  CH2   0  -0.407   7.0349  -21.4372  -31.6822
 PMK  CBG   C  CH2   0  -0.408   3.6349  -17.7750  -31.3447
 PMK  CBH   C  CH2   0  -0.412   5.4624  -19.4710  -31.7096
 PMK  OBI   O  O2    0  -0.582   9.2463  -30.7939  -29.0839
 PMK  CBL   C  CH1   0  -0.219   2.7736  -23.7698  -31.1918
 PMK  CBM   C  CH1   0  -0.220   8.3213  -26.7988  -30.7311
 PMK  CBN   C  CH1   0  -0.219   0.6572  -19.4029  -29.3726
 PMK  CBO   C  CH1   0  -0.215   8.3255  -22.0928  -31.1860
 PMK  CBP   C  CH1   0  -0.223   5.1473  -18.0255  -31.3114
 PMK  PBV   P  P     0   1.443   9.0470  -31.3676  -27.6181
 PMK  H1    H  HOH1  0   0.502   7.5685  -32.9168  -27.2546
 PMK  HAA2  H  HCH3  0   0.226   7.9319  -28.4182  -36.4428
 PMK  HAA1  H  HCH3  0   0.214   6.7117  -28.4783  -35.1757
 PMK  HAA3  H  HCH3  0   0.216   6.2400  -28.1234  -36.8347
 PMK  HAB2  H  HCH3  0   0.228   3.4079  -24.0853  -29.1323
 PMK  HAB1  H  HCH3  0   0.225   4.6205  -24.5434  -30.3179
 PMK  HAB3  H  HCH3  0   0.216   4.3287  -22.8440  -29.9799
 PMK  HAC1  H  HCH3  0   0.236   6.6555  -25.7835  -31.7301
 PMK  HAC2  H  HCH3  0   0.213   7.2654  -27.1875  -32.5852
 PMK  HAC3  H  HCH3  0   0.222   6.2715  -27.3969  -31.1444
 PMK  HAD1  H  HCH3  0   0.220  -1.2198  -19.5060  -28.2779
 PMK  HAD2  H  HCH3  0   0.223  -0.6291  -17.8625  -28.5308
 PMK  HAD3  H  HCH3  0   0.212  -1.3564  -18.7546  -29.8657
 PMK  HAE3  H  HCH3  0   0.231   9.5822  -20.3650  -31.6055
 PMK  HAE1  H  HCH3  0   0.230  10.4866  -21.8528  -31.4117
 PMK  HAE2  H  HCH3  0   0.210   9.5649  -21.5724  -32.8878
 PMK  HAF1  H  HCH3  0   0.224   5.6833  -16.0043  -31.9072
 PMK  HAF3  H  HCH3  0   0.225   6.9700  -17.1775  -32.1623
 PMK  HAF2  H  HCH3  0   0.211   5.5828  -17.1450  -33.2472
 PMK  H2    H  HOH1  0   0.497   8.7978  -30.0997  -25.8649
 PMK  HAM1  H  HCH2  0   0.212   7.5296  -25.9645  -36.7354
 PMK  HAM2  H  HCH2  0   0.207   8.0156  -26.3242  -35.0960
 PMK  HAN1  H  HCH2  0   0.215   5.6276  -26.3027  -34.3776
 PMK  HAN2  H  HCH2  0   0.206   5.1310  -25.9167  -36.0131
 PMK  HAO2  H  HCH2  0   0.215   6.4731  -23.8094  -35.9312
 PMK  HAO1  H  HCH2  0   0.216   6.9718  -24.1873  -34.2982
 PMK  HAP1  H  HCH2  0   0.212   5.1460  -22.5149  -34.3850
 PMK  HAP2  H  HCH2  0   0.208   4.0958  -23.6581  -35.1879
 PMK  HAQ2  H  HCH2  0   0.211   4.1050  -25.1254  -33.1887
 PMK  HAQ1  H  HCH2  0   0.217   5.3057  -24.1074  -32.4273
 PMK  HAR1  H  HCH2  0   0.231   9.4782  -28.1056  -28.5320
 PMK  HAR2  H  HCH2  0   0.234  10.7461  -27.8664  -29.7148
 PMK  HAS1  H  HCH2  0   0.219   2.2414  -20.9979  -31.1595
 PMK  HAS2  H  HCH2  0   0.212   2.4939  -21.5127  -29.5031
 PMK  HAT2  H  HCH2  0   0.207   9.4110  -24.3445  -29.8163
 PMK  HAT1  H  HCH2  0   0.220  10.3559  -23.9942  -31.2417
 PMK  HAU1  H  HCH2  0   0.226   3.2633  -19.4477  -30.0431
 PMK  HAU2  H  HCH2  0   0.216   3.1267  -17.9047  -29.2579
 PMK  HAV2  H  HCH2  0   0.205   7.0071  -19.8259  -30.2567
 PMK  HAV1  H  HCH2  0   0.216   7.6164  -19.3567  -31.8312
 PMK  HAX2  H  HCH2  0   0.244  11.1150  -29.9723  -28.6251
 PMK  HAX1  H  HCH2  0   0.246  10.7502  -30.2297  -30.3263
 PMK  HAY2  H  HCH2  0   0.209   3.7052  -22.2161  -32.3774
 PMK  HAY1  H  HCH2  0   0.211   2.5168  -23.1672  -33.2413
 PMK  HAZ1  H  HCH2  0   0.209   9.1847  -28.5988  -31.5415
 PMK  HAZ2  H  HCH2  0   0.223   7.9310  -28.8775  -30.3498
 PMK  HBA2  H  HCH2  0   0.212   1.0703  -23.5209  -29.9020
 PMK  HBA1  H  HCH2  0   0.211   0.7912  -23.0081  -31.5513
 PMK  HBB1  H  HCH2  0   0.227  10.4021  -26.2886  -30.9958
 PMK  HBB2  H  HCH2  0   0.210   9.4211  -25.9862  -32.4025
 PMK  HBC2  H  HCH2  0   0.209   0.0057  -21.4340  -29.1316
 PMK  HBC1  H  HCH2  0   0.201  -0.1961  -20.8106  -30.7562
 PMK  HBD2  H  HCH2  0   0.210   8.2104  -23.7467  -32.5588
 PMK  HBD1  H  HCH2  0   0.209   7.3106  -23.9680  -31.0781
 PMK  HBE2  H  HCH2  0   0.219   0.9865  -17.4534  -30.2685
 PMK  HBE1  H  HCH2  0   0.209   1.1307  -18.7815  -31.3903
 PMK  HBF1  H  HCH2  0   0.205   6.9650  -21.5663  -32.7694
 PMK  HBF2  H  HCH2  0   0.216   6.1830  -21.9860  -31.2644
 PMK  HBG2  H  HCH2  0   0.215   3.4345  -16.6983  -31.3336
 PMK  HBG1  H  HCH2  0   0.203   3.2377  -18.1460  -32.2979
 PMK  HBH1  H  HCH2  0   0.205   5.3134  -19.5768  -32.7914
 PMK  HBH2  H  HCH2  0   0.215   4.7345  -20.1458  -31.2463
 PMK  HBL1  H  HCH1  0   0.211   2.4398  -24.7992  -31.3725
 PMK  HBM1  H  HCH1  0   0.210   8.0655  -26.4270  -29.7298
 PMK  HBN1  H  HCH1  0   0.208   1.2649  -19.4518  -28.4590
 PMK  HBO1  H  HCH1  0   0.202   8.3737  -21.9629  -30.0964
 PMK  HBP1  H  HCH1  0   0.203   5.4888  -17.8716  -30.2787
 PMK  CAU   C  CH2   0  -0.440   2.8898  -18.4331  -30.1878
 PMK  CAS   C  CH2   0  -0.443   1.7781  -21.5412  -30.3310
 PMK  CAQ   C  CH2   0  -0.434   4.4490  -24.0888  -33.1083

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
 PMK  OAG  PBV   double  1.478  0.020  1.478
 PMK  O1   PBV   single  1.596  0.020  1.596
 PMK  OBI  PBV   single  1.587  0.020  1.587
 PMK  OBI  CAX   single  1.441  0.020  1.441
 PMK  PBV  OAL   single  1.602  0.020  1.602
 PMK  CAX  CAR   single  1.514  0.020  1.514
 PMK  CAZ  CAR   single  1.524  0.020  1.524
 PMK  CAZ  CBM   single  1.534  0.020  1.534
 PMK  CAC  CBM   single  1.527  0.020  1.527
 PMK  CBM  CBB   single  1.537  0.020  1.537
 PMK  CBB  CAT   single  1.531  0.020  1.531
 PMK  CBD  CAT   single  1.523  0.020  1.523
 PMK  CBD  CBO   single  1.533  0.020  1.533
 PMK  CBO  CAE   single  1.526  0.020  1.526
 PMK  CBO  CBF   single  1.530  0.020  1.530
 PMK  CBF  CAV   single  1.525  0.020  1.525
 PMK  CAF  CBP   single  1.526  0.020  1.526
 PMK  CBH  CAV   single  1.524  0.020  1.524
 PMK  CBH  CBP   single  1.532  0.020  1.532
 PMK  CBP  CBG   single  1.533  0.020  1.533
 PMK  CBG  CAU   single  1.525  0.020  1.525
 PMK  CAU  CBE   single  1.527  0.020  1.527
 PMK  CBE  CBN   single  1.538  0.020  1.538
 PMK  CBN  CBC   single  1.534  0.020  1.534
 PMK  CBN  CAD   single  1.526  0.020  1.526
 PMK  CBC  CAS   single  1.526  0.020  1.526
 PMK  CAP  CAO   single  1.526  0.020  1.526
 PMK  CAP  CAQ   single  1.524  0.020  1.524
 PMK  CAY  CAQ   single  1.524  0.020  1.524
 PMK  CAY  CBL   single  1.530  0.020  1.530
 PMK  CAO  CAN   single  1.523  0.020  1.523
 PMK  CAS  CBA   single  1.525  0.020  1.525
 PMK  CBA  CBL   single  1.536  0.020  1.536
 PMK  CAN  CAM   single  1.525  0.020  1.525
 PMK  CBL  CAB   single  1.528  0.020  1.528
 PMK  CAM  CAA   single  1.522  0.020  1.522
 PMK  O1   H1    single  0.850  0.020  0.980
 PMK  CAA  HAA2  single  0.970  0.020  1.090
 PMK  CAA  HAA1  single  0.970  0.020  1.090
 PMK  CAA  HAA3  single  0.970  0.020  1.090
 PMK  CAB  HAB2  single  0.970  0.020  1.090
 PMK  CAB  HAB1  single  0.970  0.020  1.090
 PMK  CAB  HAB3  single  0.970  0.020  1.090
 PMK  CAC  HAC1  single  0.970  0.020  1.090
 PMK  CAC  HAC2  single  0.970  0.020  1.090
 PMK  CAC  HAC3  single  0.970  0.020  1.090
 PMK  CAD  HAD1  single  0.970  0.020  1.090
 PMK  CAD  HAD2  single  0.970  0.020  1.090
 PMK  CAD  HAD3  single  0.970  0.020  1.090
 PMK  CAE  HAE3  single  0.970  0.020  1.090
 PMK  CAE  HAE1  single  0.970  0.020  1.090
 PMK  CAE  HAE2  single  0.970  0.020  1.090
 PMK  CAF  HAF1  single  0.970  0.020  1.090
 PMK  CAF  HAF3  single  0.970  0.020  1.090
 PMK  CAF  HAF2  single  0.970  0.020  1.090
 PMK  OAL  H2    single  0.850  0.020  0.980
 PMK  CAM  HAM1  single  0.970  0.020  1.090
 PMK  CAM  HAM2  single  0.970  0.020  1.090
 PMK  CAN  HAN1  single  0.970  0.020  1.090
 PMK  CAN  HAN2  single  0.970  0.020  1.090
 PMK  CAO  HAO2  single  0.970  0.020  1.090
 PMK  CAO  HAO1  single  0.970  0.020  1.090
 PMK  CAP  HAP1  single  0.970  0.020  1.090
 PMK  CAP  HAP2  single  0.970  0.020  1.090
 PMK  CAQ  HAQ2  single  0.970  0.020  1.090
 PMK  CAQ  HAQ1  single  0.970  0.020  1.090
 PMK  CAR  HAR1  single  0.970  0.020  1.090
 PMK  CAR  HAR2  single  0.970  0.020  1.090
 PMK  CAS  HAS1  single  0.970  0.020  1.090
 PMK  CAS  HAS2  single  0.970  0.020  1.090
 PMK  CAT  HAT2  single  0.970  0.020  1.090
 PMK  CAT  HAT1  single  0.970  0.020  1.090
 PMK  CAU  HAU1  single  0.970  0.020  1.090
 PMK  CAU  HAU2  single  0.970  0.020  1.090
 PMK  CAV  HAV2  single  0.970  0.020  1.090
 PMK  CAV  HAV1  single  0.970  0.020  1.090
 PMK  CAX  HAX2  single  0.970  0.020  1.090
 PMK  CAX  HAX1  single  0.970  0.020  1.090
 PMK  CAY  HAY2  single  0.970  0.020  1.090
 PMK  CAY  HAY1  single  0.970  0.020  1.090
 PMK  CAZ  HAZ1  single  0.970  0.020  1.090
 PMK  CAZ  HAZ2  single  0.970  0.020  1.090
 PMK  CBA  HBA2  single  0.970  0.020  1.090
 PMK  CBA  HBA1  single  0.970  0.020  1.090
 PMK  CBB  HBB1  single  0.970  0.020  1.090
 PMK  CBB  HBB2  single  0.970  0.020  1.090
 PMK  CBC  HBC2  single  0.970  0.020  1.090
 PMK  CBC  HBC1  single  0.970  0.020  1.090
 PMK  CBD  HBD2  single  0.970  0.020  1.090
 PMK  CBD  HBD1  single  0.970  0.020  1.090
 PMK  CBE  HBE2  single  0.970  0.020  1.090
 PMK  CBE  HBE1  single  0.970  0.020  1.090
 PMK  CBF  HBF1  single  0.970  0.020  1.090
 PMK  CBF  HBF2  single  0.970  0.020  1.090
 PMK  CBG  HBG2  single  0.970  0.020  1.090
 PMK  CBG  HBG1  single  0.970  0.020  1.090
 PMK  CBH  HBH1  single  0.970  0.020  1.090
 PMK  CBH  HBH2  single  0.970  0.020  1.090
 PMK  CBL  HBL1  single  0.970  0.020  1.090
 PMK  CBM  HBM1  single  0.970  0.020  1.090
 PMK  CBN  HBN1  single  0.970  0.020  1.090
 PMK  CBO  HBO1  single  0.970  0.020  1.090
 PMK  CBP  HBP1  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
 PMK  H1    O1   PBV   113.69  3.000
 PMK  HAA3  CAA  HAA1  107.45  3.000
 PMK  HAA3  CAA  HAA2  107.64  3.000
 PMK  HAA1  CAA  HAA2  107.46  3.000
 PMK  HAA3  CAA  CAM   111.25  3.000
 PMK  HAA1  CAA  CAM   111.13  3.000
 PMK  HAA2  CAA  CAM   111.69  3.000
 PMK  HAB3  CAB  HAB1  107.15  3.000
 PMK  HAB3  CAB  HAB2  107.60  3.000
 PMK  HAB1  CAB  HAB2  107.15  3.000
 PMK  HAB3  CAB  CBL   111.36  3.000
 PMK  HAB1  CAB  CBL   111.96  3.000
 PMK  HAB2  CAB  CBL   111.38  3.000
 PMK  HAC3  CAC  HAC2  107.54  3.000
 PMK  HAC3  CAC  HAC1  107.52  3.000
 PMK  HAC2  CAC  HAC1  106.91  3.000
 PMK  HAC3  CAC  CBM   111.23  3.000
 PMK  HAC2  CAC  CBM   110.63  3.000
 PMK  HAC1  CAC  CBM   112.76  3.000
 PMK  HAD3  CAD  HAD2  107.60  3.000
 PMK  HAD3  CAD  HAD1  107.53  3.000
 PMK  HAD2  CAD  HAD1  107.86  3.000
 PMK  HAD3  CAD  CBN   110.98  3.000
 PMK  HAD2  CAD  CBN   111.39  3.000
 PMK  HAD1  CAD  CBN   111.30  3.000
 PMK  HAE2  CAE  HAE1  107.64  3.000
 PMK  HAE2  CAE  HAE3  107.48  3.000
 PMK  HAE1  CAE  HAE3  106.89  3.000
 PMK  HAE2  CAE  CBO   110.71  3.000
 PMK  HAE1  CAE  CBO   112.32  3.000
 PMK  HAE3  CAE  CBO   111.57  3.000
 PMK  HAF2  CAF  HAF3  107.47  3.000
 PMK  HAF2  CAF  HAF1  107.56  3.000
 PMK  HAF3  CAF  HAF1  107.45  3.000
 PMK  HAF2  CAF  CBP   110.89  3.000
 PMK  HAF3  CAF  CBP   111.99  3.000
 PMK  HAF1  CAF  CBP   111.27  3.000
 PMK  H2    OAL  PBV   113.69  3.000
 PMK  HAM2  CAM  HAM1  105.88  3.000
 PMK  HAM2  CAM  CAN   109.04  3.000
 PMK  HAM1  CAM  CAN   109.42  3.000
 PMK  HAM2  CAM  CAA   109.50  3.000
 PMK  HAM1  CAM  CAA   109.76  3.000
 PMK  CAN   CAM  CAA   113.00  3.000
 PMK  HAN2  CAN  HAN1  106.24  3.000
 PMK  HAN2  CAN  CAO   109.52  3.000
 PMK  HAN1  CAN  CAO   110.06  3.000
 PMK  HAN2  CAN  CAM   109.45  3.000
 PMK  HAN1  CAN  CAM   108.63  3.000
 PMK  CAO   CAN  CAM   112.72  3.000
 PMK  HAO1  CAO  HAO2  105.93  3.000
 PMK  HAO1  CAO  CAP   108.90  3.000
 PMK  HAO2  CAO  CAP   108.97  3.000
 PMK  HAO1  CAO  CAN   108.92  3.000
 PMK  HAO2  CAO  CAN   109.02  3.000
 PMK  CAP   CAO  CAN   114.74  3.000
 PMK  HAP2  CAP  HAP1  105.77  3.000
 PMK  HAP2  CAP  CAQ   109.48  3.000
 PMK  HAP1  CAP  CAQ   108.70  3.000
 PMK  HAP2  CAP  CAO   109.76  3.000
 PMK  HAP1  CAP  CAO   108.65  3.000
 PMK  CAQ   CAP  CAO   114.14  3.000
 PMK  HAR2  CAR  HAR1  106.35  3.000
 PMK  HAR2  CAR  CAZ   110.59  3.000
 PMK  HAR1  CAR  CAZ   110.19  3.000
 PMK  HAR2  CAR  CAX   105.61  3.000
 PMK  HAR1  CAR  CAX   110.06  3.000
 PMK  CAZ   CAR  CAX   113.71  3.000
 PMK  HAT1  CAT  HAT2  105.76  3.000
 PMK  HAT1  CAT  CBD   109.02  3.000
 PMK  HAT2  CAT  CBD   109.39  3.000
 PMK  HAT1  CAT  CBB   106.83  3.000
 PMK  HAT2  CAT  CBB   109.35  3.000
 PMK  CBD   CAT  CBB   115.98  3.000
 PMK  HAV1  CAV  HAV2  106.32  3.000
 PMK  HAV1  CAV  CBH   110.17  3.000
 PMK  HAV2  CAV  CBH   109.19  3.000
 PMK  HAV1  CAV  CBF   110.48  3.000
 PMK  HAV2  CAV  CBF   109.23  3.000
 PMK  CBH   CAV  CBF   111.31  3.000
 PMK  HAX1  CAX  HAX2  107.29  3.000
 PMK  HAX1  CAX  OBI   105.82  3.000
 PMK  HAX2  CAX  OBI   110.56  3.000
 PMK  HAX1  CAX  CAR   110.44  3.000
 PMK  HAX2  CAX  CAR   110.60  3.000
 PMK  OBI   CAX  CAR   111.92  3.000
 PMK  HAY1  CAY  HAY2  105.93  3.000
 PMK  HAY1  CAY  CBL   108.88  3.000
 PMK  HAY2  CAY  CBL   109.92  3.000
 PMK  HAY1  CAY  CAQ   108.81  3.000
 PMK  HAY2  CAY  CAQ   108.69  3.000
 PMK  CBL   CAY  CAQ   114.27  3.000
 PMK  HAZ2  CAZ  HAZ1  106.23  3.000
 PMK  HAZ2  CAZ  CBM   108.60  3.000
 PMK  HAZ1  CAZ  CBM   108.84  3.000
 PMK  HAZ2  CAZ  CAR   108.80  3.000
 PMK  HAZ1  CAZ  CAR   109.54  3.000
 PMK  CBM   CAZ  CAR   114.50  3.000
 PMK  HBA1  CBA  HBA2  105.93  3.000
 PMK  HBA1  CBA  CBL   108.70  3.000
 PMK  HBA2  CBA  CBL   108.48  3.000
 PMK  HBA1  CBA  CAS   109.01  3.000
 PMK  HBA2  CBA  CAS   108.82  3.000
 PMK  CBL   CBA  CAS   115.48  3.000
 PMK  HBB2  CBB  HBB1  105.32  3.000
 PMK  HBB2  CBB  CBM   109.02  3.000
 PMK  HBB1  CBB  CBM   109.16  3.000
 PMK  HBB2  CBB  CAT   109.49  3.000
 PMK  HBB1  CBB  CAT   106.13  3.000
 PMK  CBM   CBB  CAT   117.07  3.000
 PMK  HBC1  CBC  HBC2  106.01  3.000
 PMK  HBC1  CBC  CBN   108.51  3.000
 PMK  HBC2  CBC  CBN   108.28  3.000
 PMK  HBC1  CBC  CAS   108.83  3.000
 PMK  HBC2  CBC  CAS   108.51  3.000
 PMK  CBN   CBC  CAS   116.23  3.000
 PMK  HBD1  CBD  HBD2  105.78  3.000
 PMK  HBD1  CBD  CBO   107.54  3.000
 PMK  HBD2  CBD  CBO   108.76  3.000
 PMK  HBD1  CBD  CAT   109.60  3.000
 PMK  HBD2  CBD  CAT   109.11  3.000
 PMK  CBO   CBD  CAT   115.60  3.000
 PMK  HBE1  CBE  HBE2  105.50  3.000
 PMK  HBE1  CBE  CBN   109.26  3.000
 PMK  HBE2  CBE  CBN   109.90  3.000
 PMK  HBE1  CBE  CAU   109.67  3.000
 PMK  HBE2  CBE  CAU   108.44  3.000
 PMK  CBN   CBE  CAU   113.74  3.000
 PMK  HBF2  CBF  HBF1  105.62  3.000
 PMK  HBF2  CBF  CBO   108.51  3.000
 PMK  HBF1  CBF  CBO   108.94  3.000
 PMK  HBF2  CBF  CAV   107.76  3.000
 PMK  HBF1  CBF  CAV   109.44  3.000
 PMK  CBO   CBF  CAV   116.06  3.000
 PMK  HBG1  CBG  HBG2  105.96  3.000
 PMK  HBG1  CBG  CBP   108.70  3.000
 PMK  HBG2  CBG  CBP   109.92  3.000
 PMK  HBG1  CBG  CAU   109.64  3.000
 PMK  HBG2  CBG  CAU   109.09  3.000
 PMK  CBP   CBG  CAU   113.26  3.000
 PMK  HBH2  CBH  HBH1  105.51  3.000
 PMK  HBH2  CBH  CBP   109.55  3.000
 PMK  HBH1  CBH  CBP   108.62  3.000
 PMK  HBH2  CBH  CAV   107.69  3.000
 PMK  HBH1  CBH  CAV   109.65  3.000
 PMK  CBP   CBH  CAV   115.37  3.000
 PMK  PBV   OBI  CAX   120.72  3.000
 PMK  HBL1  CBL  CBA   106.21  3.000
 PMK  HBL1  CBL  CAY   107.15  3.000
 PMK  CBA   CBL  CAY   111.85  3.000
 PMK  HBL1  CBL  CAB   107.65  3.000
 PMK  CBA   CBL  CAB   111.70  3.000
 PMK  CAY   CBL  CAB   111.91  3.000
 PMK  HBM1  CBM  CBB   108.25  3.000
 PMK  HBM1  CBM  CAZ   107.50  3.000
 PMK  CBB   CBM  CAZ   111.46  3.000
 PMK  HBM1  CBM  CAC   108.48  3.000
 PMK  CBB   CBM  CAC   112.28  3.000
 PMK  CAZ   CBM  CAC   108.73  3.000
 PMK  HBN1  CBN  CBE   107.86  3.000
 PMK  HBN1  CBN  CBC   107.79  3.000
 PMK  CBE   CBN  CBC   112.82  3.000
 PMK  HBN1  CBN  CAD   107.64  3.000
 PMK  CBC   CBN  CAD   109.32  3.000
 PMK  CBE   CBN  CAD   111.22  3.000
 PMK  HBO1  CBO  CBF   107.94  3.000
 PMK  HBO1  CBO  CBD   107.71  3.000
 PMK  CBF   CBO  CBD   108.90  3.000
 PMK  HBO1  CBO  CAE   108.35  3.000
 PMK  CBF   CBO  CAE   111.47  3.000
 PMK  CBD   CBO  CAE   112.31  3.000
 PMK  HBP1  CBP  CBH   108.21  3.000
 PMK  HBP1  CBP  CBG   107.70  3.000
 PMK  CBH   CBP  CBG   110.57  3.000
 PMK  HBP1  CBP  CAF   107.92  3.000
 PMK  CBG   CBP  CAF   111.14  3.000
 PMK  CBH   CBP  CAF   111.15  3.000
 PMK  OBI   PBV  OAL   103.17  3.000
 PMK  OAL   PBV  OAG   113.81  3.000
 PMK  OBI   PBV  OAG   117.80  3.000
 PMK  OAL   PBV  O1    106.33  3.000
 PMK  OBI   PBV  O1     96.99  3.000
 PMK  OAG   PBV  O1    116.58  3.000
 PMK  HAU2  CAU  HAU1  105.18  3.000
 PMK  HAU2  CAU  CBG   109.28  3.000
 PMK  HAU1  CAU  CBG   109.55  3.000
 PMK  HAU2  CAU  CBE   109.06  3.000
 PMK  HAU1  CAU  CBE   109.34  3.000
 PMK  CBG   CAU  CBE   114.05  3.000
 PMK  HAS2  CAS  HAS1  106.44  3.000
 PMK  HAS2  CAS  CBC   109.04  3.000
 PMK  HAS1  CAS  CBC   109.65  3.000
 PMK  HAS2  CAS  CBA   109.57  3.000
 PMK  HAS1  CAS  CBA   109.64  3.000
 PMK  CBC   CAS  CBA   112.33  3.000
 PMK  HAQ1  CAQ  HAQ2  105.99  3.000
 PMK  HAQ1  CAQ  CAY   109.86  3.000
 PMK  HAQ2  CAQ  CAY   109.08  3.000
 PMK  HAQ1  CAQ  CAP   108.64  3.000
 PMK  HAQ2  CAQ  CAP   110.18  3.000
 PMK  CAY   CAQ  CAP   112.85  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
 PMK  Var_01  CAO   CAN  CAM  CAA   179.29  30.0  1
 PMK  Var_02  CAP   CAO  CAN  CAM  -179.45  30.0  2
 PMK  Var_03  CAQ   CAP  CAO  CAN    63.40  30.0  1
 PMK  Var_04  CAY   CAQ  CAP  CAO   172.76  30.0  3
 PMK  Var_05  CBL   CAY  CAQ  CAP   176.14  30.0  1
 PMK  Var_06  CBM   CAZ  CAR  CAX  -178.84  30.0  2
 PMK  Var_07  OBI   CAX  CAR  CAZ   -58.88  30.0  2
 PMK  Var_08  CBN   CBC  CAS  CBA   175.54  30.0  1
 PMK  Var_09  CBO   CBD  CAT  CBB  -174.08  30.0  1
 PMK  Var_10  CBL   CBA  CAS  CBC   179.70  30.0  3
 PMK  Var_11  CBM   CBB  CAT  CBD   -69.12  30.0  1
 PMK  Var_12  CBP   CBG  CAU  CBE  -166.73  30.0  2
 PMK  Var_13  CBP   CBH  CAV  CBF   175.96  30.0  1
 PMK  Var_14  CBN   CBE  CAU  CBG   166.97  30.0  3
 PMK  Var_15  CBO   CBF  CAV  CBH  -172.27  30.0  1
 PMK  Var_16  HAA2  CAA  CAM  CAN  -178.93  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
 PMK  chir_01  CBL  CAY  CBA  CAB  positiv
 PMK  chir_02  CBM  CAZ  CAC  CBB  positiv
 PMK  chir_03  CBN  CBE  CBC  CAD  positiv
 PMK  chir_04  CBO  CBD  CAE  CBF  negativ
 PMK  chir_05  CBP  CAF  CBH  CBG  positiv

