# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 21:57:57 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  122  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  -0.216    1.1482   5.1896   1.5534
 6V6  C3   C  CH2   0  -0.197   -3.5162   4.0336  -0.0863
 6V6  O3   O  O     0  -0.703   -1.8692   5.0348   2.3745
 6V6  C4   C  CH1   0  -0.049   -3.9180   3.0499  -1.1714
 6V6  C5   C  CH2   0  -0.170   -5.4219   2.8270  -1.1066
 6V6  P1   P  P     0   1.486   -1.4053   5.1234   0.9771
 6V6  C1   C  CH1   0  -0.042    1.7903   4.0463   2.3146
 6V6  O1   O  O2    0  -0.575    0.1116   4.7419   0.6754
 6V6  O2   O  OH1   0  -0.734   -1.6288   6.6120   0.4402
 6V6  O4   O  O2    0  -0.581   -2.0877   4.1373  -0.0746
 6V6  O5   O  OH1   0  -0.651   -3.4765   3.4475  -2.4429
 6V6  O6   O  OH1   0  -0.664   -5.7668   1.8078  -2.0109
 6V6  H1   H  HCH2  0   0.257    0.7836   5.9173   2.2828
 6V6  H2   H  HCH2  0   0.275    1.8935   5.6958   0.9395
 6V6  H3   H  HCH2  0   0.253   -3.9658   5.0143  -0.2765
 6V6  H4   H  HCH2  0   0.242   -3.8726   3.6842   0.8867
 6V6  H5   H  HCH1  0   0.239   -3.4209   2.0942  -0.9684
 6V6  H6   H  HCH2  0   0.202   -5.6969   2.5639  -0.0765
 6V6  H7   H  HCH2  0   0.213   -5.9383   3.7694  -1.3397
 6V6  H11  H  HOH1  0   0.496   -1.3305   6.7869  -0.4628
 6V6  H12  H  HOH1  0   0.447   -3.9333   4.2588  -2.6926
 6V6  H13  H  HOH1  0   0.458   -6.7215   1.6988  -1.9877
 6V6  C6   C  CH2   0  -0.198    0.8706   3.2834   3.2439
 6V6  O7   O  O2    0  -0.466    2.3687   3.0965   1.4178
 6V6  O9   O  O2    0  -0.457   -0.0348   2.5137   2.4623
 6V6  C8   C  C     0   0.618   -1.0804   1.9617   3.0683
 6V6  C9   C  CH2   0  -0.589   -1.9115   1.1686   2.0988
 6V6  C10  C  CH2   0  -0.427   -3.3370   0.9158   2.5647
 6V6  C11  C  CH2   0  -0.429   -4.1290   0.1408   1.5203
 6V6  C12  C  CH2   0  -0.413   -5.5773  -0.1146   1.9141
 6V6  C13  C  CH2   0  -0.418   -6.3679  -0.8001   0.8069
 6V6  C14  C  CH2   0  -0.412   -7.7980  -1.1481   1.2000
 6V6  C15  C  CH2   0  -0.412   -8.5800  -1.8047   0.0691
 6V6  C16  C  CH2   0  -0.412   -9.9934  -2.2159   0.4633
 6V6  C17  C  CH2   0  -0.412  -10.7639  -2.8692  -0.6773
 6V6  C18  C  CH2   0  -0.412  -12.1675  -3.3150  -0.2858
 6V6  C19  C  CH2   0  -0.411  -12.9282  -3.9693  -1.4325
 6V6  C20  C  CH2   0  -0.411  -14.3278  -4.4320  -1.0459
 6V6  C21  C  CH2   0  -0.406  -15.0801  -5.0899  -2.1959
 6V6  C22  C  CH2   0  -0.418  -16.4810  -5.5549  -1.8163
 6V6  C23  C  CH3   0  -0.663  -17.2157  -6.2211  -2.9716
 6V6  O8   O  O     0  -0.453   -1.2953   2.0654   4.2494
 6V6  C24  C  C     0   0.612    3.6403   3.2440   1.0407
 6V6  O10  O  O     0  -0.446    4.3388   4.1564   1.4018
 6V6  C25  C  CH2   0  -0.584    4.0633   2.1459   0.1057
 6V6  C26  C  CH2   0  -0.420    5.5700   1.9376   0.0563
 6V6  C27  C  CH2   0  -0.416    5.9535   0.8071  -0.8900
 6V6  C28  C  CH2   0  -0.413    7.4502   0.5228  -0.8967
 6V6  C29  C  CH2   0  -0.414    7.8372  -0.6133  -1.8348
 6V6  C30  C  CH2   0  -0.415    9.3262  -0.9341  -1.8066
 6V6  C31  C  CH2   0  -0.481    9.7043  -2.0735  -2.7535
 6V6  C32  C  C1    0  -0.211   11.1715  -2.3657  -2.7463
 6V6  C33  C  C1    0  -0.212   11.7185  -3.5264  -2.3960
 6V6  C34  C  CH2   0  -0.479   13.1852  -3.8191  -2.3657
 6V6  C35  C  CH2   0  -0.415   13.6761  -4.2230  -0.9752
 6V6  C36  C  CH2   0  -0.413   15.1497  -4.6096  -0.9578
 6V6  C37  C  CH2   0  -0.406   15.6452  -5.0323   0.4190
 6V6  C38  C  CH2   0  -0.419   17.1145  -5.4374   0.4319
 6V6  C39  C  CH3   0  -0.662   17.5969  -5.8690   1.8098
 6V6  H9   H  HCH2  0   0.264    1.4610   2.6243   3.8850
 6V6  H10  H  HCH2  0   0.252    0.3417   3.9909   3.8850
 6V6  H16  H  HCH2  0   0.259   -1.9048   1.6690   1.1284
 6V6  H17  H  HCH2  0   0.283   -1.3958   0.2152   1.9359
 6V6  H18  H  HCH2  0   0.232   -3.3306   0.3634   3.5074
 6V6  H19  H  HCH2  0   0.223   -3.8340   1.8696   2.7681
 6V6  H20  H  HCH2  0   0.213   -4.1096   0.6856   0.5700
 6V6  H21  H  HCH2  0   0.220   -3.6325  -0.8145   1.3204
 6V6  H22  H  HCH2  0   0.213   -5.6033  -0.7272   2.8218
 6V6  H23  H  HCH2  0   0.209   -6.0604   0.8348   2.1713
 6V6  H24  H  HCH2  0   0.205   -6.3793  -0.1522  -0.0765
 6V6  H25  H  HCH2  0   0.208   -5.8462  -1.7143   0.5029
 6V6  H26  H  HCH2  0   0.206   -7.7805  -1.8176   2.0671
 6V6  H27  H  HCH2  0   0.207   -8.3208  -0.2418   1.5252
 6V6  H28  H  HCH2  0   0.206   -8.6269  -1.1183  -0.7836
 6V6  H29  H  HCH2  0   0.206   -8.0336  -2.6872  -0.2823
 6V6  H30  H  HCH2  0   0.206   -9.9445  -2.9077   1.3114
 6V6  H31  H  HCH2  0   0.206  -10.5443  -1.3378   0.8184
 6V6  H32  H  HCH2  0   0.206  -10.8275  -2.1700  -1.5182
 6V6  H33  H  HCH2  0   0.206  -10.2003  -3.7344  -1.0446
 6V6  H34  H  HCH2  0   0.206  -12.1033  -4.0162   0.5535
 6V6  H35  H  HCH2  0   0.206  -12.7349  -2.4525   0.0815
 6V6  H36  H  HCH2  0   0.206  -12.9983  -3.2651  -2.2688
 6V6  H37  H  HCH2  0   0.206  -12.3545  -4.8256  -1.8048
 6V6  H38  H  HCH2  0   0.206  -14.2581  -5.1354  -0.2089
 6V6  H39  H  HCH2  0   0.206  -14.9044  -3.5765  -0.6764
 6V6  H40  H  HCH2  0   0.205  -15.1483  -4.3875  -3.0340
 6V6  H41  H  HCH2  0   0.205  -14.5026  -5.9455  -2.5641
 6V6  H42  H  HCH2  0   0.210  -16.4146  -6.2521  -0.9755
 6V6  H43  H  HCH2  0   0.209  -17.0604  -4.6994  -1.4549
 6V6  H44  H  HCH3  0   0.226  -18.2188  -6.5367  -2.6822
 6V6  H45  H  HCH3  0   0.215  -17.3146  -5.5429  -3.8213
 6V6  H46  H  HCH3  0   0.216  -16.6788  -7.1059  -3.3185
 6V6  H47  H  HCH2  0   0.266    3.5559   1.2194   0.3838
 6V6  H48  H  HCH2  0   0.281    3.6848   2.4053  -0.8899
 6V6  H49  H  HCH2  0   0.227    6.0658   2.8603  -0.2546
 6V6  H50  H  HCH2  0   0.226    5.9394   1.7084   1.0602
 6V6  H51  H  HCH2  0   0.212    5.4168  -0.1046  -0.6056
 6V6  H52  H  HCH2  0   0.214    5.6219   1.0512  -1.9050
 6V6  H53  H  HCH2  0   0.210    7.9932   1.4314  -1.1794
 6V6  H54  H  HCH2  0   0.210    7.7744   0.2788   0.1209
 6V6  H55  H  HCH2  0   0.209    7.2704  -1.5125  -1.5686
 6V6  H56  H  HCH2  0   0.210    7.5396  -0.3588  -2.8579
 6V6  H57  H  HCH2  0   0.212    9.8977  -0.0374  -2.0698
 6V6  H58  H  HCH2  0   0.215    9.6250  -1.1988  -0.7873
 6V6  H59  H  HCH2  0   0.225    9.1456  -2.9760  -2.4867
 6V6  H60  H  HCH2  0   0.224    9.3901  -1.8018  -3.7678
 6V6  H61  H  H     0   0.224   11.8244  -1.5461  -3.0431
 6V6  H62  H  H     0   0.224   11.0642  -4.3433  -2.0940
 6V6  H63  H  HCH2  0   0.223   13.4053  -4.6369  -3.0618
 6V6  H64  H  HCH2  0   0.225   13.7490  -2.9505  -2.7190
 6V6  H65  H  HCH2  0   0.215   13.5024  -3.3984  -0.2766
 6V6  H66  H  HCH2  0   0.212   13.0760  -5.0634  -0.6096
 6V6  H67  H  HCH2  0   0.208   15.3147  -5.4268  -1.6688
 6V6  H68  H  HCH2  0   0.208   15.7522  -3.7687  -1.3190
 6V6  H69  H  HCH2  0   0.207   15.4900  -4.2130   1.1297
 6V6  H70  H  HCH2  0   0.206   15.0360  -5.8674   0.7832
 6V6  H71  H  HCH2  0   0.210   17.2705  -6.2518  -0.2825
 6V6  H72  H  HCH2  0   0.210   17.7232  -4.6011   0.0736
 6V6  H73  H  HCH3  0   0.216   17.4896  -5.0614   2.5359
 6V6  H74  H  HCH3  0   0.215   17.0206  -6.7197   2.1780
 6V6  H75  H  HCH3  0   0.225   18.6471  -6.1628   1.7947
 6V6  H8   H  HCH1  0   0.282    2.5620   4.5039   2.9406

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  1.406  0.020  1.406
 6V6  C5   C4   single  1.522  0.020  1.522
 6V6  C4   C3   single  1.519  0.020  1.519
 6V6  C4   O5   single  1.404  0.020  1.404
 6V6  C3   O4   single  1.432  0.020  1.432
 6V6  C1   C2   single  1.516  0.020  1.516
 6V6  O1   C2   single  1.430  0.020  1.430
 6V6  O1   P1   single  1.593  0.020  1.593
 6V6  O4   P1   single  1.595  0.020  1.595
 6V6  P1   O3   double  1.475  0.020  1.475
 6V6  P1   O2   single  1.598  0.020  1.598
 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  O2   H11  single  0.850  0.020  0.980
 6V6  O5   H12  single  0.850  0.020  0.980
 6V6  O6   H13  single  0.850  0.020  0.980
 6V6  C1   C6   single  1.514  0.020  1.514
 6V6  C1   O7   single  1.429  0.020  1.429
 6V6  C6   O9   single  1.422  0.020  1.422
 6V6  O9   C8   single  1.329  0.020  1.329
 6V6  C8   C9   single  1.503  0.020  1.503
 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  1.523  0.020  1.523
 6V6  C13  C14  single  1.523  0.020  1.523
 6V6  C14  C15  single  1.524  0.020  1.524
 6V6  C15  C16  single  1.524  0.020  1.524
 6V6  C16  C17  single  1.524  0.020  1.524
 6V6  C17  C18  single  1.524  0.020  1.524
 6V6  C18  C19  single  1.524  0.020  1.524
 6V6  C19  C20  single  1.524  0.020  1.524
 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  1.205  0.020  1.205
 6V6  O7   C24  single  1.335  0.020  1.335
 6V6  C24  O10  double  1.204  0.020  1.204
 6V6  C24  C25  single  1.503  0.020  1.503
 6V6  C25  C26  single  1.522  0.020  1.522
 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  1.529  0.020  1.529
 6V6  C35  C36  single  1.524  0.020  1.524
 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   107.13  3.000
 6V6  H2   C2   O1   107.17  3.000
 6V6  H1   C2   O1   112.11  3.000
 6V6  H2   C2   C1   110.08  3.000
 6V6  H1   C2   C1   107.95  3.000
 6V6  O1   C2   C1   112.28  3.000
 6V6  H4   C3   H3   107.87  3.000
 6V6  H4   C3   O4   109.93  3.000
 6V6  H3   C3   O4   110.24  3.000
 6V6  H4   C3   C4   110.03  3.000
 6V6  H3   C3   C4   110.31  3.000
 6V6  O4   C3   C4   108.46  3.000
 6V6  H5   C4   O5   105.79  3.000
 6V6  H5   C4   C5   108.22  3.000
 6V6  O5   C4   C5   113.01  3.000
 6V6  H5   C4   C3   108.20  3.000
 6V6  O5   C4   C3   112.37  3.000
 6V6  C5   C4   C3   109.02  3.000
 6V6  H7   C5   H6   106.66  3.000
 6V6  H7   C5   O6   111.71  3.000
 6V6  H6   C5   O6   111.61  3.000
 6V6  H7   C5   C4   109.24  3.000
 6V6  H6   C5   C4   108.81  3.000
 6V6  O6   C5   C4   108.74  3.000
 6V6  O4   P1   O2   107.13  3.000
 6V6  O2   P1   O1   107.01  3.000
 6V6  O4   P1   O1    97.73  3.000
 6V6  O2   P1   O3   109.28  3.000
 6V6  O4   P1   O3   116.93  3.000
 6V6  O1   P1   O3   117.68  3.000
 6V6  H8   C1   O7   110.59  3.000
 6V6  H8   C1   C6   106.75  3.000
 6V6  O7   C1   C6   107.24  3.000
 6V6  H8   C1   C2   105.71  3.000
 6V6  O7   C1   C2   110.95  3.000
 6V6  C6   C1   C2   115.53  3.000
 6V6  P1   O1   C2   119.93  3.000
 6V6  H11  O2   P1   116.05  3.000
 6V6  P1   O4   C3   118.48  3.000
 6V6  H12  O5   C4   108.91  3.000
 6V6  H13  O6   C5   108.08  3.000
 6V6  H10  C6   H9   107.95  3.000
 6V6  H10  C6   O9   111.41  3.000
 6V6  H9   C6   O9   109.87  3.000
 6V6  H10  C6   C1   109.17  3.000
 6V6  H9   C6   C1   109.63  3.000
 6V6  O9   C6   C1   108.79  3.000
 6V6  C24  O7   C1   119.32  3.000
 6V6  C8   O9   C6   118.37  3.000
 6V6  O8   C8   C9   125.38  3.000
 6V6  O8   C8   O9   123.48  3.000
 6V6  C9   C8   O9   111.11  3.000
 6V6  H17  C9   H16  105.29  3.000
 6V6  H17  C9   C10  109.99  3.000
 6V6  H16  C9   C10  110.74  3.000
 6V6  H17  C9   C8   107.14  3.000
 6V6  H16  C9   C8   109.15  3.000
 6V6  C10  C9   C8   114.10  3.000
 6V6  H19  C10  H18  106.43  3.000
 6V6  H19  C10  C11  109.56  3.000
 6V6  H18  C10  C11  109.72  3.000
 6V6  H19  C10  C9   109.74  3.000
 6V6  H18  C10  C9   110.05  3.000
 6V6  C11  C10  C9   111.22  3.000
 6V6  H21  C11  H20  105.51  3.000
 6V6  H21  C11  C12  109.40  3.000
 6V6  H20  C11  C12  108.94  3.000
 6V6  H21  C11  C10  109.48  3.000
 6V6  H20  C11  C10  109.43  3.000
 6V6  C12  C11  C10  113.75  3.000
 6V6  H23  C12  H22  106.24  3.000
 6V6  H23  C12  C13  109.37  3.000
 6V6  H22  C12  C13  109.77  3.000
 6V6  H23  C12  C11  109.56  3.000
 6V6  H22  C12  C11  109.31  3.000
 6V6  C13  C12  C11  112.41  3.000
 6V6  H25  C13  H24  105.94  3.000
 6V6  H25  C13  C14  109.15  3.000
 6V6  H24  C13  C14  109.48  3.000
 6V6  H25  C13  C12  109.27  3.000
 6V6  H24  C13  C12  108.99  3.000
 6V6  C14  C13  C12  113.73  3.000
 6V6  H27  C14  H26  106.15  3.000
 6V6  H27  C14  C15  109.38  3.000
 6V6  H26  C14  C15  109.41  3.000
 6V6  H27  C14  C13  109.60  3.000
 6V6  H26  C14  C13  109.20  3.000
 6V6  C15  C14  C13  112.87  3.000
 6V6  H29  C15  H28  106.04  3.000
 6V6  H29  C15  C16  109.16  3.000
 6V6  H28  C15  C16  109.31  3.000
 6V6  H29  C15  C14  109.22  3.000
 6V6  H28  C15  C14  109.25  3.000
 6V6  C16  C15  C14  113.60  3.000
 6V6  H31  C16  H30  106.12  3.000
 6V6  H31  C16  C17  109.39  3.000
 6V6  H30  C16  C17  109.34  3.000
 6V6  H31  C16  C15  109.51  3.000
 6V6  H30  C16  C15  109.23  3.000
 6V6  C17  C16  C15  113.02  3.000
 6V6  H33  C17  H32  106.05  3.000
 6V6  H33  C17  C18  109.20  3.000
 6V6  H32  C17  C18  109.30  3.000
 6V6  H33  C17  C16  109.22  3.000
 6V6  H32  C17  C16  109.28  3.000
 6V6  C18  C17  C16  113.51  3.000
 6V6  H35  C18  H34  106.10  3.000
 6V6  H35  C18  C19  109.37  3.000
 6V6  H34  C18  C19  109.33  3.000
 6V6  H35  C18  C17  109.44  3.000
 6V6  H34  C18  C17  109.27  3.000
 6V6  C19  C18  C17  113.09  3.000
 6V6  H37  C19  H36  106.05  3.000
 6V6  H37  C19  C20  109.26  3.000
 6V6  H36  C19  C20  109.28  3.000
 6V6  H37  C19  C18  109.25  3.000
 6V6  H36  C19  C18  109.29  3.000
 6V6  C20  C19  C18  113.45  3.000
 6V6  H39  C20  H38  106.09  3.000
 6V6  H39  C20  C21  109.38  3.000
 6V6  H38  C20  C21  109.32  3.000
 6V6  H39  C20  C19  109.37  3.000
 6V6  H38  C20  C19  109.29  3.000
 6V6  C21  C20  C19  113.15  3.000
 6V6  H41  C21  H40  106.03  3.000
 6V6  H41  C21  C22  109.26  3.000
 6V6  H40  C21  C22  109.20  3.000
 6V6  H41  C21  C20  109.30  3.000
 6V6  H40  C21  C20  109.35  3.000
 6V6  C22  C21  C20  113.43  3.000
 6V6  H43  C22  H42  106.04  3.000
 6V6  H43  C22  C23  109.70  3.000
 6V6  H42  C22  C23  109.48  3.000
 6V6  H43  C22  C21  109.29  3.000
 6V6  H42  C22  C21  109.27  3.000
 6V6  C23  C22  C21  112.83  3.000
 6V6  H46  C23  H45  107.50  3.000
 6V6  H46  C23  H44  107.59  3.000
 6V6  H45  C23  H44  107.64  3.000
 6V6  H46  C23  C22  111.01  3.000
 6V6  H45  C23  C22  111.25  3.000
 6V6  H44  C23  C22  111.66  3.000
 6V6  C25  C24  O10  125.22  3.000
 6V6  C25  C24  O7   111.29  3.000
 6V6  O10  C24  O7   123.48  3.000
 6V6  H48  C25  H47  105.76  3.000
 6V6  H48  C25  C26  110.17  3.000
 6V6  H47  C25  C26  110.62  3.000
 6V6  H48  C25  C24  107.15  3.000
 6V6  H47  C25  C24  109.30  3.000
 6V6  C26  C25  C24  113.50  3.000
 6V6  H50  C26  H49  106.55  3.000
 6V6  H50  C26  C27  109.24  3.000
 6V6  H49  C26  C27  109.61  3.000
 6V6  H50  C26  C25  109.47  3.000
 6V6  H49  C26  C25  110.05  3.000
 6V6  C27  C26  C25  111.77  3.000
 6V6  H52  C27  H51  106.12  3.000
 6V6  H52  C27  C28  109.57  3.000
 6V6  H51  C27  C28  109.10  3.000
 6V6  H52  C27  C26  109.52  3.000
 6V6  H51  C27  C26  109.45  3.000
 6V6  C28  C27  C26  112.86  3.000
 6V6  H54  C28  H53  106.12  3.000
 6V6  H54  C28  C29  109.31  3.000
 6V6  H53  C28  C29  109.49  3.000
 6V6  H54  C28  C27  109.16  3.000
 6V6  H53  C28  C27  109.47  3.000
 6V6  C29  C28  C27  113.05  3.000
 6V6  H56  C29  H55  106.08  3.000
 6V6  H56  C29  C30  109.38  3.000
 6V6  H55  C29  C30  109.17  3.000
 6V6  H56  C29  C28  109.44  3.000
 6V6  H55  C29  C28  109.33  3.000
 6V6  C30  C29  C28  113.20  3.000
 6V6  H58  C30  H57  106.22  3.000
 6V6  H58  C30  C31  109.21  3.000
 6V6  H57  C30  C31  109.40  3.000
 6V6  H58  C30  C29  109.57  3.000
 6V6  H57  C30  C29  109.45  3.000
 6V6  C31  C30  C29  112.77  3.000
 6V6  H60  C31  H59  106.48  3.000
 6V6  H60  C31  C32  109.51  3.000
 6V6  H59  C31  C32  109.78  3.000
 6V6  H60  C31  C30  108.51  3.000
 6V6  H59  C31  C30  109.71  3.000
 6V6  C32  C31  C30  112.64  3.000
 6V6  H61  C32  C33  118.81  3.000
 6V6  H61  C32  C31  116.08  3.000
 6V6  C33  C32  C31  125.10  3.000
 6V6  H62  C33  C34  115.88  3.000
 6V6  H62  C33  C32  118.71  3.000
 6V6  C34  C33  C32  125.40  3.000
 6V6  H64  C34  H63  106.49  3.000
 6V6  H64  C34  C35  109.75  3.000
 6V6  H63  C34  C35  108.42  3.000
 6V6  H64  C34  C33  110.08  3.000
 6V6  H63  C34  C33  109.27  3.000
 6V6  C35  C34  C33  112.64  3.000
 6V6  H66  C35  H65  106.14  3.000
 6V6  H66  C35  C36  109.35  3.000
 6V6  H65  C35  C36  109.71  3.000
 6V6  H66  C35  C34  109.29  3.000
 6V6  H65  C35  C34  109.30  3.000
 6V6  C36  C35  C34  112.82  3.000
 6V6  H68  C36  H67  106.01  3.000
 6V6  H68  C36  C37  109.40  3.000
 6V6  H67  C36  C37  109.31  3.000
 6V6  H68  C36  C35  109.47  3.000
 6V6  H67  C36  C35  109.12  3.000
 6V6  C37  C36  C35  113.29  3.000
 6V6  H70  C37  H69  105.99  3.000
 6V6  H70  C37  C38  109.30  3.000
 6V6  H69  C37  C38  109.26  3.000
 6V6  H70  C37  C36  109.33  3.000
 6V6  H69  C37  C36  109.44  3.000
 6V6  C38  C37  C36  113.26  3.000
 6V6  H72  C38  H71  106.00  3.000
 6V6  H72  C38  C39  109.67  3.000
 6V6  H71  C38  C39  109.55  3.000
 6V6  H72  C38  C37  109.29  3.000
 6V6  H71  C38  C37  109.24  3.000
 6V6  C39  C38  C37  112.86  3.000
 6V6  H75  C39  H74  107.65  3.000
 6V6  H75  C39  H73  107.65  3.000
 6V6  H74  C39  H73  107.47  3.000
 6V6  H75  C39  C38  111.65  3.000
 6V6  H74  C39  C38  111.04  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  -178.98   0.0  2
 6V6  Var_02  O4   P1   O1   C2   -168.39  30.0  3
 6V6  Var_03  O1   P1   O4   C3    174.31  30.0  3
 6V6  Var_04  C1   C2   O1   P1    111.93  30.0  3
 6V6  Var_05  O10  C24  O7   C1     -1.10  30.0  3
 6V6  Var_06  C9   C8   O9   C6   -178.98  30.0  3
 6V6  Var_07  C26  C25  C24  O7   -158.07  30.0  3
 6V6  Var_08  C10  C9   C8   O9   -159.83  30.0  3
 6V6  Var_09  C11  C10  C9   C8    178.51  30.0  3
 6V6  Var_10  C12  C11  C10  C9   -178.58  30.0  3
 6V6  Var_11  C13  C12  C11  C10   175.77  30.0  3
 6V6  Var_12  C14  C13  C12  C11   176.42  30.0  3
 6V6  Var_13  C15  C14  C13  C12   178.74  30.0  3
 6V6  Var_14  C16  C15  C14  C13   177.45  30.0  3
 6V6  Var_15  C17  C16  C15  C14   179.93  30.0  3
 6V6  Var_16  C18  C17  C16  C15   178.62  30.0  3
 6V6  Var_17  C19  C18  C17  C16  -179.89  30.0  3
 6V6  Var_18  C20  C19  C18  C17   179.38  30.0  3
 6V6  Var_19  C21  C20  C19  C18  -179.78  30.0  3
 6V6  Var_20  C22  C21  C20  C19  -179.99  30.0  3
 6V6  Var_21  C23  C22  C21  C20  -179.49  30.0  3
 6V6  Var_22  C27  C26  C25  C24   179.37  30.0  3
 6V6  Var_23  C28  C27  C26  C25  -176.63  30.0  3
 6V6  Var_24  C29  C28  C27  C26   179.62  30.0  3
 6V6  Var_25  C30  C29  C28  C27  -177.92  30.0  3
 6V6  Var_26  C31  C30  C29  C28  -179.88  30.0  3
 6V6  Var_27  C32  C31  C30  C29   178.72  30.0  3
 6V6  Var_28  C33  C32  C31  C30   119.12  30.0  3
 6V6  Var_29  C35  C34  C33  C32   120.26  30.0  3
 6V6  Var_30  C36  C35  C34  C33   176.26  30.0  3
 6V6  Var_31  C37  C36  C35  C34  -179.21  30.0  3
 6V6  Var_32  C38  C37  C36  C35   179.20  30.0  3
 6V6  Var_33  C39  C38  C37  C36  -179.52  30.0  3
 6V6  Var_34  H3   C3   O4   P1     58.71  30.0  1
 6V6  Var_35  H9   C6   O9   C8     72.09  30.0  1
 6V6  Var_36  H44  C23  C22  C21  -179.41  30.0  3
 6V6  Var_37  H73  C39  C38  C37   -60.26  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
 6V6  chir_04  P1  O4  O3  O2  both

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

