# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:24:04 2020
#   Inital geometry file: a 264 line input string
#   Ligand name: [(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadec-9-enoyloxy-propyl] hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OCC(CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCCC=CCCCCCC
#
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
 6V6  6V6  '[(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadec-9-enoyloxy-propyl] hexadecanoate'  ligand  121  49  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6V6
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
 6V6  C2   C  CH2    0  -0.183    1.2601   4.6553   0.5445
 6V6  C3   C  CH2    0  -0.198   -3.0695   5.3530   0.8065
 6V6  O3   O  O      0  -0.783   -0.7969   6.1295  -1.2786
 6V6  C4   C  CH1    0  -0.020   -4.1529   4.3025   0.5708
 6V6  C5   C  CH2    0  -0.152   -5.4885   4.8148   1.0717
 6V6  P1   P  P      0   1.387   -1.0341   4.7413  -0.7760
 6V6  C1   C  CH1    0  -0.048    1.7569   3.6790   1.5959
 6V6  O1   O  O2     0  -0.596    0.3532   4.0244  -0.3336
 6V6  O2   O  OP    -1  -0.789   -1.7518   3.7324  -1.6402
 6V6  O4   O  O2     0  -0.617   -1.7631   4.8034   0.6932
 6V6  O5   O  OH1    0  -0.710   -4.2922   3.9420  -0.7789
 6V6  O6   O  OH1    0  -0.658   -6.4425   3.7840   0.9677
 6V6  H1   H  HCH2   0   0.232    0.8185   5.5071   1.0708
 6V6  H2   H  HCH2   0   0.241    2.1124   5.0429  -0.0213
 6V6  H3   H  HCH2   0   0.213   -3.2051   6.2005   0.1239
 6V6  H4   H  HCH2   0   0.225   -3.1547   5.7385   1.8251
 6V6  H5   H  HCH1   0   0.205   -3.8846   3.4342   1.1894
 6V6  H6   H  HCH2   0   0.191   -5.3648   5.1427   2.1118
 6V6  H7   H  HCH2   0   0.189   -5.7821   5.7014   0.4910
 6V6  H12  H  HOH1   0   0.451   -3.4047   3.7367  -1.1457
 6V6  H13  H  HOH1   0   0.450   -7.2712   4.1134   1.3264
 6V6  C6   C  CH2    0  -0.190    0.6895   3.1415   2.5243
 6V6  O7   O  O2     0  -0.466    2.3935   2.5539   0.9808
 6V6  O9   O  O2     0  -0.448   -0.1758   2.2757   1.8014
 6V6  C8   C  C      0   0.617   -1.3787   2.0229   2.3003
 6V6  C9   C  CH2    0  -0.603   -2.2083   1.2198   1.3370
 6V6  C10  C  CH2    0  -0.432   -3.5774   0.8314   1.8725
 6V6  C11  C  CH2    0  -0.414   -4.4799   0.2770   0.7781
 6V6  C12  C  CH2    0  -0.411   -5.8663  -0.0918   1.2884
 6V6  C13  C  CH2    0  -0.413   -6.7439  -0.7392   0.2242
 6V6  C14  C  CH2    0  -0.412   -8.1269  -1.1242   0.7343
 6V6  C15  C  CH2    0  -0.412   -8.9862  -1.8124  -0.3196
 6V6  C16  C  CH2    0  -0.412  -10.3646  -2.2130   0.1908
 6V6  C17  C  CH2    0  -0.412  -11.2111  -2.9230  -0.8590
 6V6  C18  C  CH2    0  -0.412  -12.5883  -3.3306  -0.3511
 6V6  C19  C  CH2    0  -0.411  -13.4272  -4.0502  -1.4004
 6V6  C20  C  CH2    0  -0.411  -14.8054  -4.4590  -0.8961
 6V6  C21  C  CH2    0  -0.406  -15.6387  -5.1866  -1.9442
 6V6  C22  C  CH2    0  -0.418  -17.0201  -5.5906  -1.4438
 6V6  C23  C  CH3    0  -0.663  -17.8382  -6.3315  -2.4926
 6V6  O8   O  O      0  -0.460   -1.7405   2.4018   3.3870
 6V6  C24  C  C      0   0.611    3.6871   2.6246   0.6725
 6V6  O10  O  O      0  -0.450    4.3828   3.5754   0.9270
 6V6  C25  C  CH2    0  -0.584    4.1438   1.3870  -0.0489
 6V6  C26  C  CH2    0  -0.419    5.6533   1.1990  -0.0521
 6V6  C27  C  CH2    0  -0.415    6.0641  -0.0401  -0.8372
 6V6  C28  C  CH2    0  -0.412    7.5685  -0.2806  -0.8283
 6V6  C29  C  CH2    0  -0.413    7.9767  -1.5116  -1.6273
 6V6  C30  C  CH2    0  -0.413    9.4798  -1.7600  -1.6274
 6V6  C31  C  CH2    0  -0.480    9.8714  -3.0112  -2.4151
 6V6  C32  C  C1     0  -0.211   11.3532  -3.1983  -2.4977
 6V6  C33  C  C1     0  -0.213   12.0337  -4.1973  -1.9427
 6V6  C34  C  CH2    0  -0.480   13.5198  -4.3607  -1.9982
 6V6  C35  C  CH2    0  -0.412   14.1851  -4.1871  -0.6320
 6V6  C36  C  CH2    0  -0.413   15.6901  -4.4177  -0.6766
 6V6  C37  C  CH2    0  -0.407   16.3752  -4.1953   0.6655
 6V6  C38  C  CH2    0  -0.418   17.8789  -4.4373   0.6195
 6V6  C39  C  CH3    0  -0.662   18.5602  -4.1941   1.9590
 6V6  H9   H  HCH2   0   0.254    1.1546   2.5943   3.3485
 6V6  H10  H  HCH2   0   0.245    0.1431   3.9860   2.9484
 6V6  H16  H  HCH2   0   0.271   -2.3003   1.8117   0.4203
 6V6  H17  H  HCH2   0   0.277   -1.6440   0.3289   1.0441
 6V6  H18  H  HCH2   0   0.230   -3.4666   0.0924   2.6712
 6V6  H19  H  HCH2   0   0.224   -4.0657   1.6975   2.3254
 6V6  H20  H  HCH2   0   0.218   -4.5790   1.0249  -0.0159
 6V6  H21  H  HCH2   0   0.206   -4.0093  -0.6008   0.3213
 6V6  H22  H  HCH2   0   0.202   -5.7739  -0.7743   2.1406
 6V6  H23  H  HCH2   0   0.212   -6.3562   0.8121   1.6653
 6V6  H24  H  HCH2   0   0.206   -6.8463  -0.0568  -0.6266
 6V6  H25  H  HCH2   0   0.204   -6.2408  -1.6325  -0.1627
 6V6  H26  H  HCH2   0   0.205   -8.0218  -1.7866   1.6007
 6V6  H27  H  HCH2   0   0.206   -8.6439  -0.2294   1.0986
 6V6  H28  H  HCH2   0   0.206   -9.0968  -1.1509  -1.1859
 6V6  H29  H  HCH2   0   0.205   -8.4630  -2.7033  -0.6847
 6V6  H30  H  HCH2   0   0.205  -10.2528  -2.8645   1.0646
 6V6  H31  H  HCH2   0   0.206  -10.8955  -1.3219   0.5441
 6V6  H32  H  HCH2   0   0.206  -11.3239  -2.2725  -1.7332
 6V6  H33  H  HCH2   0   0.206  -10.6772  -3.8127  -1.2116
 6V6  H34  H  HCH2   0   0.206  -12.4755  -3.9770   0.5263
 6V6  H35  H  HCH2   0   0.206  -13.1258  -2.4410  -0.0040
 6V6  H36  H  HCH2   0   0.206  -13.5385  -3.4050  -2.2788
 6V6  H37  H  HCH2   0   0.206  -12.8889  -4.9400  -1.7458
 6V6  H38  H  HCH2   0   0.206  -14.6945  -5.0999  -0.0144
 6V6  H39  H  HCH2   0   0.206  -15.3463  -3.5687  -0.5561
 6V6  H40  H  HCH2   0   0.205  -15.7454  -4.5490  -2.8288
 6V6  H41  H  HCH2   0   0.205  -15.0996  -6.0798  -2.2797
 6V6  H42  H  HCH2   0   0.209  -16.9120  -6.2196  -0.5547
 6V6  H43  H  HCH2   0   0.210  -17.5619  -4.6974  -1.1174
 6V6  H44  H  HCH3   0   0.226  -18.8247  -6.6023  -2.1147
 6V6  H45  H  HCH3   0   0.215  -17.9820  -5.7214  -3.3863
 6V6  H46  H  HCH3   0   0.216  -17.3387  -7.2517  -2.8014
 6V6  H47  H  HCH2   0   0.267    3.6450   0.5144   0.3791
 6V6  H48  H  HCH2   0   0.278    3.7730   1.4637  -1.0779
 6V6  H49  H  HCH2   0   0.226    6.1385   2.0792  -0.4806
 6V6  H50  H  HCH2   0   0.225    6.0141   1.1147   0.9770
 6V6  H51  H  HCH2   0   0.212    5.5551  -0.9192  -0.4275
 6V6  H52  H  HCH2   0   0.213    5.7184   0.0563  -1.8722
 6V6  H53  H  HCH2   0   0.209    8.0804   0.6010  -1.2295
 6V6  H54  H  HCH2   0   0.209    7.9124  -0.3880   0.2061
 6V6  H55  H  HCH2   0   0.209    7.4637  -2.3921  -1.2250
 6V6  H56  H  HCH2   0   0.209    7.6297  -1.4040  -2.6608
 6V6  H57  H  HCH2   0   0.213    9.9933  -0.8887  -2.0476
 6V6  H58  H  HCH2   0   0.214    9.8382  -1.8591  -0.5979
 6V6  H59  H  HCH2   0   0.225    9.4072  -3.8915  -1.9607
 6V6  H60  H  HCH2   0   0.223    9.4597  -2.9288  -3.4272
 6V6  H61  H  H      0   0.225   11.9008  -2.4332  -3.0460
 6V6  H62  H  H      0   0.225   11.4885  -4.9563  -1.3839
 6V6  H63  H  HCH2   0   0.223   13.7625  -5.3577  -2.3831
 6V6  H64  H  HCH2   0   0.225   13.9480  -3.6431  -2.7043
 6V6  H65  H  HCH2   0   0.214   13.9783  -3.1787  -0.2603
 6V6  H66  H  HCH2   0   0.213   13.7311  -4.8761   0.0882
 6V6  H67  H  HCH2   0   0.209   15.8882  -5.4380  -1.0234
 6V6  H68  H  HCH2   0   0.208   16.1366  -3.7535  -1.4250
 6V6  H69  H  HCH2   0   0.206   16.1846  -3.1713   1.0057
 6V6  H70  H  HCH2   0   0.206   15.9253  -4.8513   1.4192
 6V6  H71  H  HCH2   0   0.210   18.0684  -5.4640   0.2916
 6V6  H72  H  HCH2   0   0.210   18.3250  -3.7905  -0.1426
 6V6  H73  H  HCH3   0   0.215   18.4218  -3.1631   2.2907
 6V6  H74  H  HCH3   0   0.215   18.1499  -4.8448   2.7338
 6V6  H75  H  HCH3   0   0.226   19.6331  -4.3818   1.9044
 6V6  H8   H  HCH1   0   0.271    2.4682   4.2230   2.2253

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
 6V6  O6   C5   single  1.408  0.020  1.408
 6V6  C5   C4   single  1.516  0.020  1.516
 6V6  C4   C3   single  1.527  0.020  1.527
 6V6  C4   O5   single  1.404  0.020  1.404
 6V6  C3   O4   single  1.422  0.020  1.422
 6V6  C1   C2   single  1.518  0.020  1.518
 6V6  O1   C2   single  1.411  0.020  1.411
 6V6  O1   P1   single  1.623  0.020  1.623
 6V6  O4   P1   single  1.641  0.020  1.641
 6V6  P1   O3   deloc   1.495  0.020  1.495
 6V6  P1   O2   deloc   1.510  0.020  1.510
 6V6  C2   H1   single  0.970  0.020  1.090
 6V6  C2   H2   single  0.970  0.020  1.090
 6V6  C3   H3   single  0.970  0.020  1.090
 6V6  C3   H4   single  0.970  0.020  1.090
 6V6  C4   H5   single  0.970  0.020  1.090
 6V6  C5   H6   single  0.970  0.020  1.090
 6V6  C5   H7   single  0.970  0.020  1.090
 6V6  O5   H12  single  0.850  0.020  0.980
 6V6  O6   H13  single  0.850  0.020  0.980
 6V6  C1   C6   single  1.513  0.020  1.513
 6V6  C1   O7   single  1.432  0.020  1.432
 6V6  C6   O9   single  1.422  0.020  1.422
 6V6  O9   C8   single  1.327  0.020  1.327
 6V6  C8   C9   single  1.504  0.020  1.504
 6V6  C9   C10  single  1.521  0.020  1.521
 6V6  C10  C11  single  1.523  0.020  1.523
 6V6  C11  C12  single  1.523  0.020  1.523
 6V6  C12  C13  single  1.524  0.020  1.524
 6V6  C13  C14  single  1.524  0.020  1.524
 6V6  C14  C15  single  1.524  0.020  1.524
 6V6  C15  C16  single  1.523  0.020  1.523
 6V6  C16  C17  single  1.524  0.020  1.524
 6V6  C17  C18  single  1.523  0.020  1.523
 6V6  C18  C19  single  1.524  0.020  1.524
 6V6  C19  C20  single  1.523  0.020  1.523
 6V6  C20  C21  single  1.524  0.020  1.524
 6V6  C21  C22  single  1.524  0.020  1.524
 6V6  C22  C23  single  1.523  0.020  1.523
 6V6  C8   O8   double  1.206  0.020  1.206
 6V6  O7   C24  single  1.332  0.020  1.332
 6V6  C24  O10  double  1.205  0.020  1.205
 6V6  C24  C25  single  1.504  0.020  1.504
 6V6  C25  C26  single  1.521  0.020  1.521
 6V6  C26  C27  single  1.523  0.020  1.523
 6V6  C27  C28  single  1.523  0.020  1.523
 6V6  C28  C29  single  1.523  0.020  1.523
 6V6  C29  C30  single  1.523  0.020  1.523
 6V6  C30  C31  single  1.529  0.020  1.529
 6V6  C31  C32  single  1.496  0.020  1.496
 6V6  C32  C33  double  1.330  0.020  1.330
 6V6  C33  C34  single  1.496  0.020  1.496
 6V6  C34  C35  single  1.530  0.020  1.530
 6V6  C35  C36  single  1.523  0.020  1.523
 6V6  C36  C37  single  1.523  0.020  1.523
 6V6  C37  C38  single  1.524  0.020  1.524
 6V6  C38  C39  single  1.522  0.020  1.522
 6V6  C6   H9   single  0.970  0.020  1.090
 6V6  C6   H10  single  0.970  0.020  1.090
 6V6  C9   H16  single  0.970  0.020  1.090
 6V6  C9   H17  single  0.970  0.020  1.090
 6V6  C10  H18  single  0.970  0.020  1.090
 6V6  C10  H19  single  0.970  0.020  1.090
 6V6  C11  H20  single  0.970  0.020  1.090
 6V6  C11  H21  single  0.970  0.020  1.090
 6V6  C12  H22  single  0.970  0.020  1.090
 6V6  C12  H23  single  0.970  0.020  1.090
 6V6  C13  H24  single  0.970  0.020  1.090
 6V6  C13  H25  single  0.970  0.020  1.090
 6V6  C14  H26  single  0.970  0.020  1.090
 6V6  C14  H27  single  0.970  0.020  1.090
 6V6  C15  H28  single  0.970  0.020  1.090
 6V6  C15  H29  single  0.970  0.020  1.090
 6V6  C16  H30  single  0.970  0.020  1.090
 6V6  C16  H31  single  0.970  0.020  1.090
 6V6  C17  H32  single  0.970  0.020  1.090
 6V6  C17  H33  single  0.970  0.020  1.090
 6V6  C18  H34  single  0.970  0.020  1.090
 6V6  C18  H35  single  0.970  0.020  1.090
 6V6  C19  H36  single  0.970  0.020  1.090
 6V6  C19  H37  single  0.970  0.020  1.090
 6V6  C20  H38  single  0.970  0.020  1.090
 6V6  C20  H39  single  0.970  0.020  1.090
 6V6  C21  H40  single  0.970  0.020  1.090
 6V6  C21  H41  single  0.970  0.020  1.090
 6V6  C22  H42  single  0.970  0.020  1.090
 6V6  C22  H43  single  0.970  0.020  1.090
 6V6  C23  H44  single  0.970  0.020  1.090
 6V6  C23  H45  single  0.970  0.020  1.090
 6V6  C23  H46  single  0.970  0.020  1.090
 6V6  C25  H47  single  0.970  0.020  1.090
 6V6  C25  H48  single  0.970  0.020  1.090
 6V6  C26  H49  single  0.970  0.020  1.090
 6V6  C26  H50  single  0.970  0.020  1.090
 6V6  C27  H51  single  0.970  0.020  1.090
 6V6  C27  H52  single  0.970  0.020  1.090
 6V6  C28  H53  single  0.970  0.020  1.090
 6V6  C28  H54  single  0.970  0.020  1.090
 6V6  C29  H55  single  0.970  0.020  1.090
 6V6  C29  H56  single  0.970  0.020  1.090
 6V6  C30  H57  single  0.970  0.020  1.090
 6V6  C30  H58  single  0.970  0.020  1.090
 6V6  C31  H59  single  0.970  0.020  1.090
 6V6  C31  H60  single  0.970  0.020  1.090
 6V6  C32  H61  single  0.930  0.020  1.080
 6V6  C33  H62  single  0.930  0.020  1.080
 6V6  C34  H63  single  0.970  0.020  1.090
 6V6  C34  H64  single  0.970  0.020  1.090
 6V6  C35  H65  single  0.970  0.020  1.090
 6V6  C35  H66  single  0.970  0.020  1.090
 6V6  C36  H67  single  0.970  0.020  1.090
 6V6  C36  H68  single  0.970  0.020  1.090
 6V6  C37  H69  single  0.970  0.020  1.090
 6V6  C37  H70  single  0.970  0.020  1.090
 6V6  C38  H71  single  0.970  0.020  1.090
 6V6  C38  H72  single  0.970  0.020  1.090
 6V6  C39  H73  single  0.970  0.020  1.090
 6V6  C39  H74  single  0.970  0.020  1.090
 6V6  C39  H75  single  0.970  0.020  1.090
 6V6  C1   H8   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
 6V6  H2   C2   H1   106.70  3.000
 6V6  H2   C2   O1   109.71  3.000
 6V6  H1   C2   O1   112.83  3.000
 6V6  H2   C2   C1   109.33  3.000
 6V6  H1   C2   C1   107.43  3.000
 6V6  O1   C2   C1   110.71  3.000
 6V6  H4   C3   H3   107.33  3.000
 6V6  H4   C3   O4   106.40  3.000
 6V6  H3   C3   O4   111.27  3.000
 6V6  H4   C3   C4   109.35  3.000
 6V6  H3   C3   C4   110.35  3.000
 6V6  O4   C3   C4   111.94  3.000
 6V6  H5   C4   O5   111.25  3.000
 6V6  H5   C4   C5   107.22  3.000
 6V6  O5   C4   C5   108.48  3.000
 6V6  H5   C4   C3   106.46  3.000
 6V6  O5   C4   C3   113.29  3.000
 6V6  C5   C4   C3   109.98  3.000
 6V6  H7   C5   H6   106.83  3.000
 6V6  H7   C5   O6   111.73  3.000
 6V6  H6   C5   O6   111.41  3.000
 6V6  H7   C5   C4   109.46  3.000
 6V6  H6   C5   C4   108.35  3.000
 6V6  O6   C5   C4   108.98  3.000
 6V6  O4   P1   O2   109.06  3.000
 6V6  O2   P1   O1   105.49  3.000
 6V6  O4   P1   O1    98.77  3.000
 6V6  O2   P1   O3   120.22  3.000
 6V6  O4   P1   O3   109.65  3.000
 6V6  O1   P1   O3   111.48  3.000
 6V6  H8   C1   O7   110.41  3.000
 6V6  H8   C1   C6   106.39  3.000
 6V6  O7   C1   C6   107.34  3.000
 6V6  H8   C1   C2   106.93  3.000
 6V6  O7   C1   C2   110.69  3.000
 6V6  C6   C1   C2   114.98  3.000
 6V6  P1   O1   C2   121.42  3.000
 6V6  P1   O4   C3   119.61  3.000
 6V6  H12  O5   C4   108.85  3.000
 6V6  H13  O6   C5   107.80  3.000
 6V6  H10  C6   H9   107.90  3.000
 6V6  H10  C6   O9   111.35  3.000
 6V6  H9   C6   O9   109.72  3.000
 6V6  H10  C6   C1   108.46  3.000
 6V6  H9   C6   C1   109.89  3.000
 6V6  O9   C6   C1   109.49  3.000
 6V6  C24  O7   C1   119.32  3.000
 6V6  C8   O9   C6   118.47  3.000
 6V6  O8   C8   C9   125.41  3.000
 6V6  O8   C8   O9   123.43  3.000
 6V6  C9   C8   O9   111.17  3.000
 6V6  H17  C9   H16  105.03  3.000
 6V6  H17  C9   C10  110.52  3.000
 6V6  H16  C9   C10  110.93  3.000
 6V6  H17  C9   C8   108.76  3.000
 6V6  H16  C9   C8   107.10  3.000
 6V6  C10  C9   C8   114.05  3.000
 6V6  H19  C10  H18  106.14  3.000
 6V6  H19  C10  C11  108.76  3.000
 6V6  H18  C10  C11  109.81  3.000
 6V6  H19  C10  C9   110.24  3.000
 6V6  H18  C10  C9   109.79  3.000
 6V6  C11  C10  C9   111.93  3.000
 6V6  H21  C11  H20  106.48  3.000
 6V6  H21  C11  C12  109.68  3.000
 6V6  H20  C11  C12  109.02  3.000
 6V6  H21  C11  C10  109.68  3.000
 6V6  H20  C11  C10  109.02  3.000
 6V6  C12  C11  C10  112.76  3.000
 6V6  H23  C12  H22  106.51  3.000
 6V6  H23  C12  C13  109.48  3.000
 6V6  H22  C12  C13  109.09  3.000
 6V6  H23  C12  C11  108.83  3.000
 6V6  H22  C12  C11  109.56  3.000
 6V6  C13  C12  C11  113.16  3.000
 6V6  H25  C13  H24  106.05  3.000
 6V6  H25  C13  C14  109.21  3.000
 6V6  H24  C13  C14  109.43  3.000
 6V6  H25  C13  C12  109.18  3.000
 6V6  H24  C13  C12  109.36  3.000
 6V6  C14  C13  C12  113.35  3.000
 6V6  H27  C14  H26  106.03  3.000
 6V6  H27  C14  C15  109.43  3.000
 6V6  H26  C14  C15  109.14  3.000
 6V6  H27  C14  C13  109.46  3.000
 6V6  H26  C14  C13  109.30  3.000
 6V6  C15  C14  C13  113.23  3.000
 6V6  H29  C15  H28  106.00  3.000
 6V6  H29  C15  C16  109.26  3.000
 6V6  H28  C15  C16  109.41  3.000
 6V6  H29  C15  C14  109.16  3.000
 6V6  H28  C15  C14  109.33  3.000
 6V6  C16  C15  C14  113.40  3.000
 6V6  H31  C16  H30  106.01  3.000
 6V6  H31  C16  C17  109.38  3.000
 6V6  H30  C16  C17  109.21  3.000
 6V6  H31  C16  C15  109.42  3.000
 6V6  H30  C16  C15  109.34  3.000
 6V6  C17  C16  C15  113.22  3.000
 6V6  H33  C17  H32  105.99  3.000
 6V6  H33  C17  C18  109.30  3.000
 6V6  H32  C17  C18  109.38  3.000
 6V6  H33  C17  C16  109.23  3.000
 6V6  H32  C17  C16  109.28  3.000
 6V6  C18  C17  C16  113.40  3.000
 6V6  H35  C18  H34  106.01  3.000
 6V6  H35  C18  C19  109.36  3.000
 6V6  H34  C18  C19  109.24  3.000
 6V6  H35  C18  C17  109.38  3.000
 6V6  H34  C18  C17  109.37  3.000
 6V6  C19  C18  C17  113.23  3.000
 6V6  H37  C19  H36  105.99  3.000
 6V6  H37  C19  C20  109.32  3.000
 6V6  H36  C19  C20  109.36  3.000
 6V6  H37  C19  C18  109.27  3.000
 6V6  H36  C19  C18  109.26  3.000
 6V6  C20  C19  C18  113.37  3.000
 6V6  H39  C20  H38  106.00  3.000
 6V6  H39  C20  C21  109.35  3.000
 6V6  H38  C20  C21  109.24  3.000
 6V6  H39  C20  C19  109.34  3.000
 6V6  H38  C20  C19  109.38  3.000
 6V6  C21  C20  C19  113.27  3.000
 6V6  H41  C21  H40  105.96  3.000
 6V6  H41  C21  C22  109.29  3.000
 6V6  H40  C21  C22  109.34  3.000
 6V6  H41  C21  C20  109.32  3.000
 6V6  H40  C21  C20  109.31  3.000
 6V6  C22  C21  C20  113.36  3.000
 6V6  H43  C22  H42  106.00  3.000
 6V6  H43  C22  C23  109.67  3.000
 6V6  H42  C22  C23  109.45  3.000
 6V6  H43  C22  C21  109.29  3.000
 6V6  H42  C22  C21  109.25  3.000
 6V6  C23  C22  C21  112.95  3.000
 6V6  H46  C23  H45  107.45  3.000
 6V6  H46  C23  H44  107.62  3.000
 6V6  H45  C23  H44  107.65  3.000
 6V6  H46  C23  C22  111.05  3.000
 6V6  H45  C23  C22  111.27  3.000
 6V6  H44  C23  C22  111.61  3.000
 6V6  C25  C24  O10  125.12  3.000
 6V6  C25  C24  O7   111.25  3.000
 6V6  O10  C24  O7   123.62  3.000
 6V6  H48  C25  H47  105.62  3.000
 6V6  H48  C25  C26  110.02  3.000
 6V6  H47  C25  C26  110.81  3.000
 6V6  H48  C25  C24  106.85  3.000
 6V6  H47  C25  C24  109.31  3.000
 6V6  C26  C25  C24  113.84  3.000
 6V6  H50  C26  H49  106.54  3.000
 6V6  H50  C26  C27  109.47  3.000
 6V6  H49  C26  C27  109.47  3.000
 6V6  H50  C26  C25  109.57  3.000
 6V6  H49  C26  C25  109.99  3.000
 6V6  C27  C26  C25  111.66  3.000
 6V6  H52  C27  H51  106.10  3.000
 6V6  H52  C27  C28  109.34  3.000
 6V6  H51  C27  C28  109.27  3.000
 6V6  H52  C27  C26  109.28  3.000
 6V6  H51  C27  C26  109.55  3.000
 6V6  C28  C27  C26  113.06  3.000
 6V6  H54  C28  H53  106.15  3.000
 6V6  H54  C28  C29  109.38  3.000
 6V6  H53  C28  C29  109.45  3.000
 6V6  H54  C28  C27  109.33  3.000
 6V6  H53  C28  C27  109.41  3.000
 6V6  C29  C28  C27  112.90  3.000
 6V6  H56  C29  H55  106.08  3.000
 6V6  H56  C29  C30  109.18  3.000
 6V6  H55  C29  C30  109.33  3.000
 6V6  H56  C29  C28  109.30  3.000
 6V6  H55  C29  C28  109.35  3.000
 6V6  C30  C29  C28  113.34  3.000
 6V6  H58  C30  H57  106.22  3.000
 6V6  H58  C30  C31  109.06  3.000
 6V6  H57  C30  C31  109.46  3.000
 6V6  H58  C30  C29  109.74  3.000
 6V6  H57  C30  C29  109.45  3.000
 6V6  C31  C30  C29  112.71  3.000
 6V6  H60  C31  H59  106.54  3.000
 6V6  H60  C31  C32  109.30  3.000
 6V6  H59  C31  C32  110.04  3.000
 6V6  H60  C31  C30  108.54  3.000
 6V6  H59  C31  C30  109.61  3.000
 6V6  C32  C31  C30  112.61  3.000
 6V6  H61  C32  C33  118.72  3.000
 6V6  H61  C32  C31  115.98  3.000
 6V6  C33  C32  C31  125.29  3.000
 6V6  H62  C33  C34  116.12  3.000
 6V6  H62  C33  C32  118.79  3.000
 6V6  C34  C33  C32  125.08  3.000
 6V6  H64  C34  H63  106.46  3.000
 6V6  H64  C34  C35  109.37  3.000
 6V6  H63  C34  C35  108.70  3.000
 6V6  H64  C34  C33  109.95  3.000
 6V6  H63  C34  C33  109.42  3.000
 6V6  C35  C34  C33  112.74  3.000
 6V6  H66  C35  H65  106.14  3.000
 6V6  H66  C35  C36  109.49  3.000
 6V6  H65  C35  C36  109.64  3.000
 6V6  H66  C35  C34  109.61  3.000
 6V6  H65  C35  C34  109.01  3.000
 6V6  C36  C35  C34  112.73  3.000
 6V6  H68  C36  H67  105.94  3.000
 6V6  H68  C36  C37  109.27  3.000
 6V6  H67  C36  C37  109.48  3.000
 6V6  H68  C36  C35  109.32  3.000
 6V6  H67  C36  C35  109.20  3.000
 6V6  C37  C36  C35  113.36  3.000
 6V6  H70  C37  H69  105.93  3.000
 6V6  H70  C37  C38  109.33  3.000
 6V6  H69  C37  C38  109.23  3.000
 6V6  H70  C37  C36  109.51  3.000
 6V6  H69  C37  C36  109.38  3.000
 6V6  C38  C37  C36  113.21  3.000
 6V6  H72  C38  H71  105.98  3.000
 6V6  H72  C38  C39  109.63  3.000
 6V6  H71  C38  C39  109.63  3.000
 6V6  H72  C38  C37  109.23  3.000
 6V6  H71  C38  C37  109.20  3.000
 6V6  C39  C38  C37  112.94  3.000
 6V6  H75  C39  H74  107.62  3.000
 6V6  H75  C39  H73  107.60  3.000
 6V6  H74  C39  H73  107.43  3.000
 6V6  H75  C39  C38  111.64  3.000
 6V6  H74  C39  C38  111.17  3.000
 6V6  H73  C39  C38  111.18  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
 6V6  Var_01  C34  C33  C32  C31  -178.32   0.0  2
 6V6  Var_02  O4   P1   O1   C2    -64.14  30.0  3
 6V6  Var_03  O1   P1   O4   C3   -178.85  30.0  3
 6V6  Var_04  C1   C2   O1   P1    135.37  30.0  3
 6V6  Var_05  O10  C24  O7   C1      2.86  30.0  3
 6V6  Var_06  C9   C8   O9   C6    173.64  30.0  3
 6V6  Var_07  C26  C25  C24  O7   -162.13  30.0  3
 6V6  Var_08  C10  C9   C8   O9    177.03  30.0  3
 6V6  Var_09  C11  C10  C9   C8    168.29  30.0  3
 6V6  Var_10  C12  C11  C10  C9   -178.83  30.0  3
 6V6  Var_11  C13  C12  C11  C10  -175.90  30.0  3
 6V6  Var_12  C14  C13  C12  C11   179.35  30.0  3
 6V6  Var_13  C15  C14  C13  C12  -178.13  30.0  3
 6V6  Var_14  C16  C15  C14  C13   179.36  30.0  3
 6V6  Var_15  C17  C16  C15  C14  -178.97  30.0  3
 6V6  Var_16  C18  C17  C16  C15   179.76  30.0  3
 6V6  Var_17  C19  C18  C17  C16  -179.54  30.0  3
 6V6  Var_18  C20  C19  C18  C17  -179.98  30.0  3
 6V6  Var_19  C21  C20  C19  C18  -179.61  30.0  3
 6V6  Var_20  C22  C21  C20  C19  -179.73  30.0  3
 6V6  Var_21  C23  C22  C21  C20  -179.30  30.0  3
 6V6  Var_22  C27  C26  C25  C24  -177.95  30.0  3
 6V6  Var_23  C28  C27  C26  C25  -178.39  30.0  3
 6V6  Var_24  C29  C28  C27  C26  -179.36  30.0  3
 6V6  Var_25  C30  C29  C28  C27   179.89  30.0  3
 6V6  Var_26  C31  C30  C29  C28   179.10  30.0  3
 6V6  Var_27  C32  C31  C30  C29   175.83  30.0  3
 6V6  Var_28  C33  C32  C31  C30   114.16  30.0  3
 6V6  Var_29  C35  C34  C33  C32   112.42  30.0  3
 6V6  Var_30  C36  C35  C34  C33   177.32  30.0  3
 6V6  Var_31  C37  C36  C35  C34   177.75  30.0  3
 6V6  Var_32  C38  C37  C36  C35   179.56  30.0  3
 6V6  Var_33  C39  C38  C37  C36   179.18  30.0  3
 6V6  Var_34  H3   C3   O4   P1    -36.39  30.0  1
 6V6  Var_35  H9   C6   O9   C8     79.27  30.0  1
 6V6  Var_36  H44  C23  C22  C21  -179.50  30.0  3
 6V6  Var_37  H73  C39  C38  C37   -60.33  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
 6V6  chir_01  C4  C5  C3  O5  positiv
 6V6  chir_03  C1  C2  C6  O7  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
 6V6  plan-1  O9   0.020
 6V6  plan-1  C8   0.020
 6V6  plan-1  C9   0.020
 6V6  plan-1  O8   0.020
 6V6  plan-2  O7   0.020
 6V6  plan-2  C24  0.020
 6V6  plan-2  O10  0.020
 6V6  plan-2  C25  0.020
 6V6  plan-3  C31  0.020
 6V6  plan-3  C32  0.020
 6V6  plan-3  C33  0.020
 6V6  plan-3  C34  0.020
 6V6  plan-3  H61  0.020
 6V6  plan-3  H62  0.020

