# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 04:42:03 2022
#   Inital geometry file: a 264 line input string
#   Ligand name: (2R)-3-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
#
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
 LHG  LHG  '(2R)-3-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate'  ligand  123  49  .  2013-09-09  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LHG
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
 LHG  O1    O  OH1    0  -0.670  104.9185  135.6823  59.7699
 LHG  C1    C  CH2    0  -0.183  104.2398  135.0622  60.8386
 LHG  C2    C  CH1    0   0.010  103.0985  134.2147  60.3059
 LHG  O2    O  OH1    0  -0.710  103.6321  133.1253  59.5988
 LHG  C3    C  CH2    0  -0.204  102.1268  135.0567  59.4816
 LHG  O3    O  O2     0  -0.621  100.8900  134.3825  59.2945
 LHG  P     P  P      0   1.369  100.6264  133.4851  57.9463
 LHG  O4    O  OP    -1  -0.768  100.3461  134.3673  56.7746
 LHG  O5    O  O      0  -0.780  101.6812  132.4117  57.8660
 LHG  O6    O  O2     0  -0.610   99.2616  132.7367  58.4470
 LHG  C4    C  CH2    0  -0.177   98.1052  133.4782  58.7751
 LHG  C5    C  CH1    0  -0.044   97.5441  132.9099  60.0749
 LHG  C6    C  CH2    0  -0.217   98.5102  132.9782  61.2456
 LHG  O7    O  O2     0  -0.462   96.3894  133.7028  60.3570
 LHG  C7    C  C      0   0.603   95.5224  133.2993  61.2803
 LHG  O9    O  O      0  -0.452   95.4878  132.1731  61.7090
 LHG  C8    C  CH2    0  -0.582   94.6159  134.4019  61.7650
 LHG  C9    C  CH2    0  -0.435   94.8469  135.8076  61.2159
 LHG  C10   C  CH2    0  -0.427   94.2602  136.8885  62.1237
 LHG  O8    O  O2     0  -0.455   98.6196  134.3472  61.6257
 LHG  C23   C  C      0   0.605   99.3426  134.6435  62.6996
 LHG  O10   O  O      0  -0.446   99.9932  133.8265  63.3016
 LHG  C24   C  CH2    0  -0.597   99.1916  136.0951  63.0770
 LHG  C11   C  CH2    0  -0.427   95.1080  137.1409  63.3668
 LHG  C12   C  CH2    0  -0.416   94.5422  138.2303  64.2687
 LHG  C13   C  CH2    0  -0.423   95.3953  138.5289  65.4992
 LHG  C14   C  CH2    0  -0.435   96.7720  139.1070  65.1735
 LHG  C15   C  CH2    0  -0.420   97.4811  139.7207  66.3769
 LHG  C16   C  CH2    0  -0.419   97.8912  138.7161  67.4476
 LHG  C17   C  CH2    0  -0.408   98.5287  139.3789  68.6619
 LHG  C18   C  CH2    0  -0.408   98.9999  138.3887  69.7197
 LHG  C19   C  CH2    0  -0.416   99.4788  139.0642  70.9987
 LHG  C20   C  CH2    0  -0.427  100.0178  138.0779  72.0287
 LHG  C21   C  CH2    0  -0.428  100.3046  138.6909  73.3970
 LHG  C22   C  CH3    0  -0.676  101.2870  139.8548  73.3661
 LHG  C25   C  CH2    0  -0.436  100.1984  136.5597  64.1158
 LHG  C26   C  CH2    0  -0.433  101.6130  136.7202  63.5625
 LHG  C27   C  CH2    0  -0.431  102.6775  136.7947  64.6544
 LHG  C28   C  CH2    0  -0.428  102.9997  135.4281  65.2525
 LHG  C29   C  CH2    0  -0.418  103.9578  135.4625  66.4397
 LHG  C30   C  CH2    0  -0.415  103.3804  136.1326  67.6830
 LHG  C31   C  CH2    0  -0.406  104.2369  135.9277  68.9259
 LHG  C32   C  CH2    0  -0.415  103.6646  136.6020  70.1656
 LHG  C33   C  CH2    0  -0.404  104.4753  136.3407  71.4285
 LHG  C34   C  CH2    0  -0.422  103.9021  137.0394  72.6535
 LHG  C35   C  CH2    0  -0.410  104.6819  136.7796  73.9351
 LHG  C36   C  CH2    0  -0.420  104.0870  137.5015  75.1388
 LHG  C37   C  CH2    0  -0.423  104.8615  137.3071  76.4392
 LHG  C38   C  CH3    0  -0.664  104.8617  135.8719  76.9504
 LHG  HO1   H  HOH1   0   0.452  105.6107  136.2385  60.1372
 LHG  HC11  H  HCH2   0   0.206  104.9086  134.4201  61.4273
 LHG  HC12  H  HCH2   0   0.199  103.8179  135.7994  61.5345
 LHG  HC2   H  HCH1   0   0.185  102.5398  133.8777  61.1971
 LHG  H02   H  HOH1   0   0.448  102.9499  132.7639  58.9918
 LHG  HC31  H  HCH2   0   0.225  101.9021  135.9792  60.0233
 LHG  HC32  H  HCH2   0   0.218  102.5774  135.3447  58.5259
 LHG  HC41  H  HCH2   0   0.228   98.3056  134.5472  58.8901
 LHG  HC42  H  HCH2   0   0.242   97.3567  133.3692  57.9847
 LHG  HC5   H  HCH1   0   0.268   97.2733  131.8612  59.9200
 LHG  HC61  H  HCH2   0   0.257   98.1392  132.3862  62.0844
 LHG  HC62  H  HCH2   0   0.264   99.4769  132.5674  60.9527
 LHG  HC81  H  HCH2   0   0.279   93.5845  134.0860  61.5839
 LHG  HC82  H  HCH2   0   0.274   94.7236  134.3917  62.8541
 LHG  HC91  H  HCH2   0   0.226   95.9146  136.0043  61.0995
 LHG  HC92  H  HCH2   0   0.236   94.4122  135.8820  60.2169
 LHG  H101  H  HCH2   0   0.224   94.1837  137.8221  61.5593
 LHG  H102  H  HCH2   0   0.212   93.2376  136.6253  62.4149
 LHG  H241  H  HCH2   0   0.265   99.2387  136.7112  62.1747
 LHG  H242  H  HCH2   0   0.291   98.1706  136.2146  63.4567
 LHG  H111  H  HCH2   0   0.209   95.2155  136.2192  63.9492
 LHG  H112  H  HCH2   0   0.221   96.1184  137.4111  63.0434
 LHG  H121  H  HCH2   0   0.205   94.4173  139.1513  63.6884
 LHG  H122  H  HCH2   0   0.216   93.5380  137.9374  64.5912
 LHG  H131  H  HCH2   0   0.213   94.8583  139.2446  66.1308
 LHG  H132  H  HCH2   0   0.211   95.4965  137.6173  66.0965
 LHG  H141  H  HCH2   0   0.222   97.4138  138.3379  64.7311
 LHG  H142  H  HCH2   0   0.213   96.6519  139.8777  64.4047
 LHG  H151  H  HCH2   0   0.214   98.3746  140.2530  66.0351
 LHG  H152  H  HCH2   0   0.204   96.8302  140.4803  66.8241
 LHG  H161  H  HCH2   0   0.213   97.0207  138.1397  67.7766
 LHG  H162  H  HCH2   0   0.206   98.5874  137.9904  67.0115
 LHG  H171  H  HCH2   0   0.205   99.3760  139.9953  68.3422
 LHG  H172  H  HCH2   0   0.205   97.8057  140.0692  69.1109
 LHG  H181  H  HCH2   0   0.205   98.1841  137.6986  69.9621
 LHG  H182  H  HCH2   0   0.205   99.8047  137.7712  69.3052
 LHG  H191  H  HCH2   0   0.211  100.2499  139.8008  70.7526
 LHG  H192  H  HCH2   0   0.204   98.6489  139.6312  71.4365
 LHG  H201  H  HCH2   0   0.212   99.2972  137.2631  72.1530
 LHG  H202  H  HCH2   0   0.217  100.9315  137.6152  71.6392
 LHG  H211  H  HCH2   0   0.211   99.3639  139.0230  73.8471
 LHG  H212  H  HCH2   0   0.219  100.6947  137.9102  74.0564
 LHG  H221  H  HCH3   0   0.225  101.5420  140.1812  74.3752
 LHG  H222  H  HCH3   0   0.221  102.2162  139.5739  72.8676
 LHG  H223  H  HCH3   0   0.222  100.8794  140.7174  72.8379
 LHG  H251  H  HCH2   0   0.240   99.8651  137.5202  64.5179
 LHG  H252  H  HCH2   0   0.227  100.1895  135.8680  64.9614
 LHG  H261  H  HCH2   0   0.220  101.8534  135.8890  62.8912
 LHG  H262  H  HCH2   0   0.224  101.6465  137.6210  62.9430
 LHG  H271  H  HCH2   0   0.218  103.5976  137.2220  64.2444
 LHG  H272  H  HCH2   0   0.216  102.3443  137.4861  65.4350
 LHG  H281  H  HCH2   0   0.209  102.0775  134.9268  65.5641
 LHG  H282  H  HCH2   0   0.217  103.4260  134.8022  64.4616
 LHG  H291  H  HCH2   0   0.213  104.2342  134.4339  66.6931
 LHG  H292  H  HCH2   0   0.206  104.8887  135.9632  66.1525
 LHG  H301  H  HCH2   0   0.203  102.3767  135.7336  67.8713
 LHG  H302  H  HCH2   0   0.211  103.2508  137.2054  67.5093
 LHG  H311  H  HCH2   0   0.205  104.3441  134.8537  69.1142
 LHG  H312  H  HCH2   0   0.206  105.2489  136.3050  68.7420
 LHG  H321  H  HCH2   0   0.204  103.5982  137.6822  69.9944
 LHG  H322  H  HCH2   0   0.208  102.6352  136.2590  70.3210
 LHG  H331  H  HCH2   0   0.204  104.5234  135.2616  71.6115
 LHG  H332  H  HCH2   0   0.205  105.5092  136.6685  71.2737
 LHG  H341  H  HCH2   0   0.210  103.8646  138.1178  72.4652
 LHG  H342  H  HCH2   0   0.210  102.8620  136.7245  72.7957
 LHG  H351  H  HCH2   0   0.211  104.7147  135.7013  74.1191
 LHG  H352  H  HCH2   0   0.204  105.7223  137.0968  73.8009
 LHG  H361  H  HCH2   0   0.214  104.0330  138.5721  74.9149
 LHG  H362  H  HCH2   0   0.206  103.0510  137.1724  75.2818
 LHG  H371  H  HCH2   0   0.208  105.8924  137.6478  76.3006
 LHG  H372  H  HCH2   0   0.218  104.4311  137.9572  77.2057
 LHG  H381  H  HCH3   0   0.225  105.3659  135.7968  77.9146
 LHG  H382  H  HCH3   0   0.213  103.8422  135.5034  77.0815
 LHG  H383  H  HCH3   0   0.219  105.3706  135.1930  76.2652

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
 LHG  O1   C1    single  1.410  0.020  1.410
 LHG  O1   HO1   single  0.850  0.020  0.980
 LHG  C1   C2    single  1.518  0.020  1.518
 LHG  C1   HC11  single  0.970  0.020  1.090
 LHG  C1   HC12  single  0.970  0.020  1.090
 LHG  C2   O2    single  1.404  0.020  1.404
 LHG  C2   C3    single  1.527  0.020  1.527
 LHG  C2   HC2   single  0.970  0.020  1.090
 LHG  O2   H02   single  0.850  0.020  0.980
 LHG  C3   O3    single  1.421  0.020  1.421
 LHG  C3   HC31  single  0.970  0.020  1.090
 LHG  C3   HC32  single  0.970  0.020  1.090
 LHG  O3   P     single  1.641  0.020  1.641
 LHG  P    O4    deloc   1.493  0.020  1.493
 LHG  P    O5    deloc   1.507  0.020  1.507
 LHG  P    O6    single  1.635  0.020  1.635
 LHG  O6   C4    single  1.412  0.020  1.412
 LHG  C4   C5    single  1.526  0.020  1.526
 LHG  C4   HC41  single  0.970  0.020  1.090
 LHG  C4   HC42  single  0.970  0.020  1.090
 LHG  C5   C6    single  1.519  0.020  1.519
 LHG  C5   O7    single  1.429  0.020  1.429
 LHG  C5   HC5   single  0.970  0.020  1.090
 LHG  C6   O8    single  1.425  0.020  1.425
 LHG  C6   HC61  single  0.970  0.020  1.090
 LHG  C6   HC62  single  0.970  0.020  1.090
 LHG  O7   C7    single  1.329  0.020  1.329
 LHG  C7   O9    double  1.206  0.020  1.206
 LHG  C7   C8    single  1.507  0.020  1.507
 LHG  C8   C9    single  1.527  0.020  1.527
 LHG  C8   HC81  single  0.970  0.020  1.090
 LHG  C8   HC82  single  0.970  0.020  1.090
 LHG  C9   C10   single  1.529  0.020  1.529
 LHG  C9   HC91  single  0.970  0.020  1.090
 LHG  C9   HC92  single  0.970  0.020  1.090
 LHG  C10  C11   single  1.526  0.020  1.526
 LHG  C10  H101  single  0.970  0.020  1.090
 LHG  C10  H102  single  0.970  0.020  1.090
 LHG  O8   C23   single  1.328  0.020  1.328
 LHG  C23  O10   double  1.206  0.020  1.206
 LHG  C23  C24   single  1.507  0.020  1.507
 LHG  C24  C25   single  1.519  0.020  1.519
 LHG  C24  H241  single  0.970  0.020  1.090
 LHG  C24  H242  single  0.970  0.020  1.090
 LHG  C11  C12   single  1.523  0.020  1.523
 LHG  C11  H111  single  0.970  0.020  1.090
 LHG  C11  H112  single  0.970  0.020  1.090
 LHG  C12  C13   single  1.527  0.020  1.527
 LHG  C12  H121  single  0.970  0.020  1.090
 LHG  C12  H122  single  0.970  0.020  1.090
 LHG  C13  C14   single  1.528  0.020  1.528
 LHG  C13  H131  single  0.970  0.020  1.090
 LHG  C13  H132  single  0.970  0.020  1.090
 LHG  C14  C15   single  1.526  0.020  1.526
 LHG  C14  H141  single  0.970  0.020  1.090
 LHG  C14  H142  single  0.970  0.020  1.090
 LHG  C15  C16   single  1.524  0.020  1.524
 LHG  C15  H151  single  0.970  0.020  1.090
 LHG  C15  H152  single  0.970  0.020  1.090
 LHG  C16  C17   single  1.523  0.020  1.523
 LHG  C16  H161  single  0.970  0.020  1.090
 LHG  C16  H162  single  0.970  0.020  1.090
 LHG  C17  C18   single  1.524  0.020  1.524
 LHG  C17  H171  single  0.970  0.020  1.090
 LHG  C17  H172  single  0.970  0.020  1.090
 LHG  C18  C19   single  1.524  0.020  1.524
 LHG  C18  H181  single  0.970  0.020  1.090
 LHG  C18  H182  single  0.970  0.020  1.090
 LHG  C19  C20   single  1.524  0.020  1.524
 LHG  C19  H191  single  0.970  0.020  1.090
 LHG  C19  H192  single  0.970  0.020  1.090
 LHG  C20  C21   single  1.527  0.020  1.527
 LHG  C20  H201  single  0.970  0.020  1.090
 LHG  C20  H202  single  0.970  0.020  1.090
 LHG  C21  C22   single  1.523  0.020  1.523
 LHG  C21  H211  single  0.970  0.020  1.090
 LHG  C21  H212  single  0.970  0.020  1.090
 LHG  C22  H221  single  0.970  0.020  1.090
 LHG  C22  H222  single  0.970  0.020  1.090
 LHG  C22  H223  single  0.970  0.020  1.090
 LHG  C25  C26   single  1.527  0.020  1.527
 LHG  C25  H251  single  0.970  0.020  1.090
 LHG  C25  H252  single  0.970  0.020  1.090
 LHG  C26  C27   single  1.527  0.020  1.527
 LHG  C26  H261  single  0.970  0.020  1.090
 LHG  C26  H262  single  0.970  0.020  1.090
 LHG  C27  C28   single  1.526  0.020  1.526
 LHG  C27  H271  single  0.970  0.020  1.090
 LHG  C27  H272  single  0.970  0.020  1.090
 LHG  C28  C29   single  1.526  0.020  1.526
 LHG  C28  H281  single  0.970  0.020  1.090
 LHG  C28  H282  single  0.970  0.020  1.090
 LHG  C29  C30   single  1.526  0.020  1.526
 LHG  C29  H291  single  0.970  0.020  1.090
 LHG  C29  H292  single  0.970  0.020  1.090
 LHG  C30  C31   single  1.523  0.020  1.523
 LHG  C30  H301  single  0.970  0.020  1.090
 LHG  C30  H302  single  0.970  0.020  1.090
 LHG  C31  C32   single  1.523  0.020  1.523
 LHG  C31  H311  single  0.970  0.020  1.090
 LHG  C31  H312  single  0.970  0.020  1.090
 LHG  C32  C33   single  1.523  0.020  1.523
 LHG  C32  H321  single  0.970  0.020  1.090
 LHG  C32  H322  single  0.970  0.020  1.090
 LHG  C33  C34   single  1.522  0.020  1.522
 LHG  C33  H331  single  0.970  0.020  1.090
 LHG  C33  H332  single  0.970  0.020  1.090
 LHG  C34  C35   single  1.523  0.020  1.523
 LHG  C34  H341  single  0.970  0.020  1.090
 LHG  C34  H342  single  0.970  0.020  1.090
 LHG  C35  C36   single  1.524  0.020  1.524
 LHG  C35  H351  single  0.970  0.020  1.090
 LHG  C35  H352  single  0.970  0.020  1.090
 LHG  C36  C37   single  1.526  0.020  1.526
 LHG  C36  H361  single  0.970  0.020  1.090
 LHG  C36  H362  single  0.970  0.020  1.090
 LHG  C37  C38   single  1.524  0.020  1.524
 LHG  C37  H371  single  0.970  0.020  1.090
 LHG  C37  H372  single  0.970  0.020  1.090
 LHG  C38  H381  single  0.970  0.020  1.090
 LHG  C38  H382  single  0.970  0.020  1.090
 LHG  C38  H383  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
 LHG  HO1   O1   C1    108.16  3.000
 LHG  HC12  C1   HC11  106.66  3.000
 LHG  HC12  C1   C2    107.96  3.000
 LHG  HC11  C1   C2    108.64  3.000
 LHG  HC12  C1   O1    111.72  3.000
 LHG  HC11  C1   O1    111.73  3.000
 LHG  C2    C1   O1    109.97  3.000
 LHG  HC2   C2   C3    106.37  3.000
 LHG  HC2   C2   O2    111.21  3.000
 LHG  C3    C2   O2    113.44  3.000
 LHG  HC2   C2   C1    105.51  3.000
 LHG  C3    C2   C1    111.10  3.000
 LHG  O2    C2   C1    108.92  3.000
 LHG  H02   O2   C2    109.44  3.000
 LHG  HC32  C3   HC31  107.16  3.000
 LHG  HC32  C3   O3    111.59  3.000
 LHG  HC31  C3   O3    106.66  3.000
 LHG  HC32  C3   C2    110.75  3.000
 LHG  HC31  C3   C2    109.19  3.000
 LHG  O3    C3   C2    111.30  3.000
 LHG  P     O3   C3    120.50  3.000
 LHG  O6    P    O5    105.94  3.000
 LHG  O6    P    O4    110.73  3.000
 LHG  O5    P    O4    120.69  3.000
 LHG  O6    P    O3     97.63  3.000
 LHG  O5    P    O3    108.71  3.000
 LHG  O4    P    O3    110.59  3.000
 LHG  C4    O6   P     120.95  3.000
 LHG  HC42  C4   HC41  107.38  3.000
 LHG  HC42  C4   C5    109.07  3.000
 LHG  HC41  C4   C5    109.99  3.000
 LHG  HC42  C4   O6    109.88  3.000
 LHG  HC41  C4   O6    112.80  3.000
 LHG  C5    C4   O6    107.67  3.000
 LHG  HC5   C5   O7    111.09  3.000
 LHG  HC5   C5   C6    108.03  3.000
 LHG  O7    C5   C6    109.68  3.000
 LHG  HC5   C5   C4    109.12  3.000
 LHG  O7    C5   C4    104.99  3.000
 LHG  C6    C5   C4    113.94  3.000
 LHG  HC62  C6   HC61  107.66  3.000
 LHG  HC62  C6   O8    111.44  3.000
 LHG  HC61  C6   O8    110.00  3.000
 LHG  HC62  C6   C5    109.87  3.000
 LHG  HC61  C6   C5    110.58  3.000
 LHG  O8    C6   C5    107.31  3.000
 LHG  C7    O7   C5    119.72  3.000
 LHG  C8    C7   O9    123.48  3.000
 LHG  C8    C7   O7    113.18  3.000
 LHG  O9    C7   O7    123.32  3.000
 LHG  HC82  C8   HC81  104.77  3.000
 LHG  HC82  C8   C9    110.59  3.000
 LHG  HC81  C8   C9    110.43  3.000
 LHG  HC82  C8   C7    104.71  3.000
 LHG  HC81  C8   C7    107.61  3.000
 LHG  C9    C8   C7    117.83  3.000
 LHG  HC92  C9   HC91  106.23  3.000
 LHG  HC92  C9   C10   110.01  3.000
 LHG  HC91  C9   C10   108.13  3.000
 LHG  HC92  C9   C8    109.37  3.000
 LHG  HC91  C9   C8    110.62  3.000
 LHG  C10   C9   C8    112.30  3.000
 LHG  H102  C10  H101  106.08  3.000
 LHG  H102  C10  C11   109.99  3.000
 LHG  H101  C10  C11   108.56  3.000
 LHG  H102  C10  C9    110.26  3.000
 LHG  H101  C10  C9    108.91  3.000
 LHG  C11   C10  C9    112.80  3.000
 LHG  C23   O8   C6    118.16  3.000
 LHG  C24   C23  O10   125.57  3.000
 LHG  C24   C23  O8    111.27  3.000
 LHG  O10   C23  O8    123.12  3.000
 LHG  H242  C24  H241  105.34  3.000
 LHG  H242  C24  C25   110.31  3.000
 LHG  H241  C24  C25   111.30  3.000
 LHG  H242  C24  C23   106.57  3.000
 LHG  H241  C24  C23   109.37  3.000
 LHG  C25   C24  C23   113.53  3.000
 LHG  H112  C11  H111  105.91  3.000
 LHG  H112  C11  C12   109.95  3.000
 LHG  H111  C11  C12   108.87  3.000
 LHG  H112  C11  C10   108.23  3.000
 LHG  H111  C11  C10   110.39  3.000
 LHG  C12   C11  C10   113.22  3.000
 LHG  H122  C12  H121  106.04  3.000
 LHG  H122  C12  C13   109.12  3.000
 LHG  H121  C12  C13   109.03  3.000
 LHG  H122  C12  C11   108.89  3.000
 LHG  H121  C12  C11   109.27  3.000
 LHG  C13   C12  C11   114.17  3.000
 LHG  H132  C13  H131  105.96  3.000
 LHG  H132  C13  C14   110.37  3.000
 LHG  H131  C13  C14   108.51  3.000
 LHG  H132  C13  C12   109.18  3.000
 LHG  H131  C13  C12   108.58  3.000
 LHG  C14   C13  C12   113.93  3.000
 LHG  H142  C14  H141  105.96  3.000
 LHG  H142  C14  C15   108.76  3.000
 LHG  H141  C14  C15   109.19  3.000
 LHG  H142  C14  C13   108.48  3.000
 LHG  H141  C14  C13   110.39  3.000
 LHG  C15   C14  C13   113.75  3.000
 LHG  H152  C15  H151  105.97  3.000
 LHG  H152  C15  C16   109.27  3.000
 LHG  H151  C15  C16   108.68  3.000
 LHG  H152  C15  C14   108.94  3.000
 LHG  H151  C15  C14   109.18  3.000
 LHG  C16   C15  C14   114.46  3.000
 LHG  H162  C16  H161  106.02  3.000
 LHG  H162  C16  C17   109.85  3.000
 LHG  H161  C16  C17   108.80  3.000
 LHG  H162  C16  C15   109.13  3.000
 LHG  H161  C16  C15   110.13  3.000
 LHG  C17   C16  C15   112.69  3.000
 LHG  H172  C17  H171  105.99  3.000
 LHG  H172  C17  C18   109.21  3.000
 LHG  H171  C17  C18   109.21  3.000
 LHG  H172  C17  C16   108.94  3.000
 LHG  H171  C17  C16   109.62  3.000
 LHG  C18   C17  C16   113.58  3.000
 LHG  H182  C18  H181  106.00  3.000
 LHG  H182  C18  C19   109.67  3.000
 LHG  H181  C18  C19   109.12  3.000
 LHG  H182  C18  C17   109.31  3.000
 LHG  H181  C18  C17   109.43  3.000
 LHG  C19   C18  C17   113.07  3.000
 LHG  H192  C19  H191  105.96  3.000
 LHG  H192  C19  C20   109.42  3.000
 LHG  H191  C19  C20   109.77  3.000
 LHG  H192  C19  C18   109.06  3.000
 LHG  H191  C19  C18   109.33  3.000
 LHG  C20   C19  C18   113.04  3.000
 LHG  H202  C20  H201  105.96  3.000
 LHG  H202  C20  C21   109.36  3.000
 LHG  H201  C20  C21   108.71  3.000
 LHG  H202  C20  C19   109.14  3.000
 LHG  H201  C20  C19   108.99  3.000
 LHG  C21   C20  C19   114.34  3.000
 LHG  H212  C21  H211  105.97  3.000
 LHG  H212  C21  C22   109.12  3.000
 LHG  H211  C21  C22   109.32  3.000
 LHG  H212  C21  C20   108.71  3.000
 LHG  H211  C21  C20   109.21  3.000
 LHG  C22   C21  C20   114.20  3.000
 LHG  H223  C22  H222  107.49  3.000
 LHG  H223  C22  H221  107.38  3.000
 LHG  H222  C22  H221  107.49  3.000
 LHG  H223  C22  C21   111.91  3.000
 LHG  H222  C22  C21   111.21  3.000
 LHG  H221  C22  C21   111.14  3.000
 LHG  H252  C25  H251  105.60  3.000
 LHG  H252  C25  C26   110.76  3.000
 LHG  H251  C25  C26   108.86  3.000
 LHG  H252  C25  C24   109.28  3.000
 LHG  H251  C25  C24   108.55  3.000
 LHG  C26   C25  C24   113.46  3.000
 LHG  H262  C26  H261  105.74  3.000
 LHG  H262  C26  C27   110.10  3.000
 LHG  H261  C26  C27   108.80  3.000
 LHG  H262  C26  C25   108.67  3.000
 LHG  H261  C26  C25   110.22  3.000
 LHG  C27   C26  C25   113.06  3.000
 LHG  H272  C27  H271  106.04  3.000
 LHG  H272  C27  C28   110.51  3.000
 LHG  H271  C27  C28   108.60  3.000
 LHG  H272  C27  C26   109.19  3.000
 LHG  H271  C27  C26   109.72  3.000
 LHG  C28   C27  C26   112.57  3.000
 LHG  H282  C28  H281  105.77  3.000
 LHG  H282  C28  C29   109.29  3.000
 LHG  H281  C28  C29   108.53  3.000
 LHG  H282  C28  C27   108.12  3.000
 LHG  H281  C28  C27   110.10  3.000
 LHG  C29   C28  C27   114.67  3.000
 LHG  H292  C29  H291  106.00  3.000
 LHG  H292  C29  C30   109.54  3.000
 LHG  H291  C29  C30   108.64  3.000
 LHG  H292  C29  C28   109.87  3.000
 LHG  H291  C29  C28   108.51  3.000
 LHG  C30   C29  C28   113.97  3.000
 LHG  H302  C30  H301  106.00  3.000
 LHG  H302  C30  C31   109.14  3.000
 LHG  H301  C30  C31   109.00  3.000
 LHG  H302  C30  C29   110.24  3.000
 LHG  H301  C30  C29   109.06  3.000
 LHG  C31   C30  C29   113.14  3.000
 LHG  H312  C31  H311  106.02  3.000
 LHG  H312  C31  C32   109.34  3.000
 LHG  H311  C31  C32   109.32  3.000
 LHG  H312  C31  C30   109.64  3.000
 LHG  H311  C31  C30   109.10  3.000
 LHG  C32   C31  C30   113.16  3.000
 LHG  H322  C32  H321  105.89  3.000
 LHG  H322  C32  C33   109.18  3.000
 LHG  H321  C32  C33   109.32  3.000
 LHG  H322  C32  C31   109.25  3.000
 LHG  H321  C32  C31   109.40  3.000
 LHG  C33   C32  C31   113.51  3.000
 LHG  H332  C33  H331  106.07  3.000
 LHG  H332  C33  C34   109.37  3.000
 LHG  H331  C33  C34   109.53  3.000
 LHG  H332  C33  C32   109.50  3.000
 LHG  H331  C33  C32   109.32  3.000
 LHG  C34   C33  C32   112.83  3.000
 LHG  H342  C34  H341  105.83  3.000
 LHG  H342  C34  C35   109.13  3.000
 LHG  H341  C34  C35   109.28  3.000
 LHG  H342  C34  C33   109.26  3.000
 LHG  H341  C34  C33   109.06  3.000
 LHG  C35   C34  C33   113.96  3.000
 LHG  H352  C35  H351  106.10  3.000
 LHG  H352  C35  C36   109.27  3.000
 LHG  H351  C35  C36   110.21  3.000
 LHG  H352  C35  C34   109.50  3.000
 LHG  H351  C35  C34   108.97  3.000
 LHG  C36   C35  C34   112.58  3.000
 LHG  H362  C36  H361  105.87  3.000
 LHG  H362  C36  C37   109.28  3.000
 LHG  H361  C36  C37   108.90  3.000
 LHG  H362  C36  C35   109.25  3.000
 LHG  H361  C36  C35   108.71  3.000
 LHG  C37   C36  C35   114.48  3.000
 LHG  H372  C37  H371  105.93  3.000
 LHG  H372  C37  C38   108.96  3.000
 LHG  H371  C37  C38   109.61  3.000
 LHG  H372  C37  C36   108.77  3.000
 LHG  H371  C37  C36   109.29  3.000
 LHG  C38   C37  C36   113.96  3.000
 LHG  H383  C38  H382  107.52  3.000
 LHG  H383  C38  H381  107.27  3.000
 LHG  H382  C38  H381  107.59  3.000
 LHG  H383  C38  C37   112.06  3.000
 LHG  H382  C38  C37   110.98  3.000
 LHG  H381  C38  C37   111.20  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
 LHG  Var_01  O4    P    O3   C3    -76.22  30.0  3
 LHG  Var_02  C5    C4   O6   P    -135.45  30.0  3
 LHG  Var_03  O9    C7   O7   C5    -16.07  30.0  3
 LHG  Var_04  O10   C23  O8   C6      6.07  30.0  3
 LHG  Var_05  C9    C8   C7   O7     -3.23  30.0  3
 LHG  Var_06  C10   C9   C8   C7   -158.61  30.0  3
 LHG  Var_07  C11   C10  C9   C8     76.18  30.0  3
 LHG  Var_08  C12   C11  C10  C9    179.20  30.0  3
 LHG  Var_09  C13   C12  C11  C10  -178.32  30.0  3
 LHG  Var_10  C25   C24  C23  O8   -168.41  30.0  3
 LHG  Var_11  C26   C25  C24  C23    73.33  30.0  3
 LHG  Var_12  C27   C26  C25  C24  -163.66  30.0  3
 LHG  Var_13  C14   C13  C12  C11    64.70  30.0  3
 LHG  Var_14  C15   C14  C13  C12   165.71  30.0  3
 LHG  Var_15  C16   C15  C14  C13    67.16  30.0  3
 LHG  Var_16  C17   C16  C15  C14  -176.97  30.0  3
 LHG  Var_17  C18   C17  C16  C15  -177.57  30.0  3
 LHG  Var_18  C19   C18  C17  C16  -172.98  30.0  3
 LHG  Var_19  C20   C19  C18  C17  -177.00  30.0  3
 LHG  Var_20  C21   C20  C19  C18  -171.04  30.0  3
 LHG  Var_21  C22   C21  C20  C19   -57.31  30.0  3
 LHG  Var_22  C28   C27  C26  C25    77.01  30.0  3
 LHG  Var_23  C29   C28  C27  C26  -174.37  30.0  3
 LHG  Var_24  C30   C29  C28  C27    67.08  30.0  3
 LHG  Var_25  C31   C30  C29  C28   169.12  30.0  3
 LHG  Var_26  C32   C31  C30  C29   179.72  30.0  3
 LHG  Var_27  C33   C32  C31  C30   176.94  30.0  3
 LHG  Var_28  C34   C33  C32  C31   179.10  30.0  3
 LHG  Var_29  C35   C34  C33  C32   179.19  30.0  3
 LHG  Var_30  C36   C35  C34  C33   179.59  30.0  3
 LHG  Var_31  C37   C36  C35  C34  -178.14  30.0  3
 LHG  Var_32  C38   C37  C36  C35   -65.15  30.0  3
 LHG  Var_33  HC31  C3   O3   P     146.72  30.0  1
 LHG  Var_34  HC61  C6   O8   C23    54.87  30.0  1
 LHG  Var_35  H221  C22  C21  C20  -173.61  30.0  3
 LHG  Var_36  H381  C38  C37  C36  -175.99  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
 LHG  chir_01  C2  C1  O2  C3  positiv
 LHG  chir_03  C5  O7  C4  C6  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
 LHG  plan-1  O7   0.020
 LHG  plan-1  C7   0.020
 LHG  plan-1  O9   0.020
 LHG  plan-1  C8   0.020
 LHG  plan-2  O8   0.020
 LHG  plan-2  C23  0.020
 LHG  plan-2  O10  0.020
 LHG  plan-2  C24  0.020

