# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 16:16:34 2022
#   Inital geometry file: a 295 line input string
#   Ligand name: (2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl dioctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
#
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
 LMG  LMG  '(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl dioctadecanoate'  ligand  141  55  .  2013-04-15  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LMG
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
 LMG  C1    C  CH1   0   0.320   98.2544  101.9439  57.2360
 LMG  O1    O  O2    0  -0.496   97.6697  102.7113  58.2193
 LMG  C2    C  CH1   0  -0.001   97.1674  101.4579  56.2837
 LMG  O2    O  OH1   0  -0.669   96.3154  100.6109  57.0113
 LMG  C3    C  CH1   0  -0.006   97.8353  100.7265  55.1236
 LMG  O3    O  OH1   0  -0.667   96.8189  100.3081  54.2470
 LMG  C4    C  CH1   0  -0.010   98.8906  101.6012  54.4480
 LMG  O4    O  OH1   0  -0.669   98.2502  102.6812  53.8162
 LMG  C5    C  CH1   0  -0.010   99.8758  102.0600  55.5260
 LMG  C6    C  CH2   0  -0.191  100.9387  103.0232  55.0242
 LMG  O6    O  O2    0  -0.501   99.1871  102.7395  56.5561
 LMG  C7    C  CH2   0  -0.167   98.4912  103.0017  59.3267
 LMG  C8    C  CH1   0  -0.059   97.5874  103.5303  60.4330
 LMG  C9    C  CH2   0  -0.200   96.4974  102.5744  60.8711
 LMG  O7    O  O2    0  -0.466   98.4720  103.8047  61.5194
 LMG  C10   C  C     0   0.580   98.1511  104.7395  62.4176
 LMG  O9    O  O     0  -0.437   97.1592  105.4182  62.3456
 LMG  C11   C  CH2   0  -0.547   99.1764  104.7904  63.5145
 LMG  C12   C  CH2   0  -0.433   99.1311  103.5361  64.3943
 LMG  C13   C  CH2   0  -0.412  100.2569  103.5159  65.4185
 LMG  C14   C  CH2   0  -0.429  100.2045  102.2863  66.3155
 LMG  C15   C  CH2   0  -0.406  101.4268  102.1388  67.2111
 LMG  C16   C  CH2   0  -0.430  101.3585  100.9046  68.1004
 LMG  C17   C  CH2   0  -0.418  102.6093  100.6957  68.9446
 LMG  C18   C  CH2   0  -0.418  102.6017   99.4036  69.7573
 LMG  C19   C  CH2   0  -0.431  101.5411   99.3538  70.8494
 LMG  C20   C  CH2   0  -0.400  101.5758   98.0624  71.6564
 LMG  C21   C  CH2   0  -0.434  100.5139   98.0163  72.7460
 LMG  C22   C  CH2   0  -0.413  100.5049   96.7061  73.5241
 LMG  C23   C  CH2   0  -0.441   99.4465   96.6428  74.6220
 LMG  C24   C  CH2   0  -0.432   98.0157   96.5863  74.0951
 LMG  C25   C  CH2   0  -0.422   96.9493   96.5669  75.1856
 LMG  C26   C  CH2   0  -0.422   96.9444   95.3055  76.0419
 LMG  C27   C  CH3   0  -0.657   95.8302   95.3111  77.0792
 LMG  O8    O  O2    0  -0.460   97.1083  101.3465  61.2590
 LMG  C28   C  C     0   0.601   96.4142  100.4980  62.0146
 LMG  O10   O  O     0  -0.443   95.3061  100.7309  62.4257
 LMG  C29   C  CH2   0  -0.587   97.1733   99.2149  62.2265
 LMG  C30   C  CH2   0  -0.428   96.6918   98.3909  63.4110
 LMG  C31   C  CH2   0  -0.422   97.1274   98.9472  64.7612
 LMG  C32   C  CH2   0  -0.419   96.5987   98.1151  65.9256
 LMG  C33   C  CH2   0  -0.420   97.2379   98.4391  67.2721
 LMG  C34   C  CH2   0  -0.417   97.0300   99.8695  67.7562
 LMG  C35   C  CH2   0  -0.434   97.6027  100.0972  69.1497
 LMG  C36   C  CH2   0  -0.429   97.5113  101.5459  69.6174
 LMG  C37   C  CH2   0  -0.432   98.3164  101.8428  70.8790
 LMG  C38   C  CH2   0  -0.424   97.8631  101.0885  72.1227
 LMG  C39   C  CH2   0  -0.414   98.7391  101.3826  73.3331
 LMG  C40   C  CH2   0  -0.424   98.2818  100.6791  74.6047
 LMG  C41   C  CH2   0  -0.424   99.3089  100.7530  75.7270
 LMG  C42   C  CH2   0  -0.436   98.8207  100.1305  77.0299
 LMG  C43   C  CH2   0  -0.412   99.8732  100.0786  78.1340
 LMG  C44   C  CH2   0  -0.425  101.0425   99.1448  77.8352
 LMG  C45   C  CH3   0  -0.656  102.0296   99.0506  78.9897
 LMG  HC1   H  HCH1  0   0.187   98.7682  101.0672  57.6766
 LMG  HC2   H  HCH1  0   0.218   96.6276  102.3357  55.8978
 LMG  HO2   H  HOH1  0   0.450   95.7049  100.2011  56.3894
 LMG  HC3   H  HCH1  0   0.221   98.3677   99.8592  55.5437
 LMG  HO3   H  HOH1  0   0.455   97.1682   99.6181  53.6747
 LMG  HC4   H  HCH1  0   0.233   99.4325  100.9775  53.7248
 LMG  HO4   H  HOH1  0   0.455   98.8437  103.0495  53.1554
 LMG  HC5   H  HCH1  0   0.222  100.3750  101.1629  55.9276
 LMG  HO5   H  HOH1  0   0.460  102.2454  103.0334  53.5920
 LMG  HC61  H  HCH2  0   0.203  100.4633  103.9679  54.7307
 LMG  HC62  H  HCH2  0   0.220  101.6226  103.2529  55.8508
 LMG  HC71  H  HCH2  0   0.225   99.0306  102.1075  59.6614
 LMG  HC72  H  HCH2  0   0.240   99.2352  103.7678  59.0854
 LMG  HC8   H  HCH1  0   0.270   97.0997  104.4483  60.0925
 LMG  HC91  H  HCH2  0   0.259   95.9310  103.0077  61.6965
 LMG  HC92  H  HCH2  0   0.257   95.8014  102.4025  60.0470
 LMG  H111  H  HCH2  0   0.262  100.1703  104.8825  63.0684
 LMG  H112  H  HCH2  0   0.260   99.0002  105.6804  64.1188
 LMG  H121  H  HCH2  0   0.231   98.1641  103.4827  64.9032
 LMG  H122  H  HCH2  0   0.232   99.2050  102.6417  63.7707
 LMG  H131  H  HCH2  0   0.214  101.2166  103.5421  64.8913
 LMG  H132  H  HCH2  0   0.216  100.2198  104.4217  66.0320
 LMG  H141  H  HCH2  0   0.224   99.2996  102.3248  66.9319
 LMG  H142  H  HCH2  0   0.207  100.1075  101.3889  65.6936
 LMG  H151  H  HCH2  0   0.207  102.3259  102.0884  66.5872
 LMG  H152  H  HCH2  0   0.207  101.5387  103.0336  67.8330
 LMG  H161  H  HCH2  0   0.226  100.4788  100.9840  68.7451
 LMG  H162  H  HCH2  0   0.203  101.1949  100.0197  67.4738
 LMG  H171  H  HCH2  0   0.214  103.4832  100.6937  68.2854
 LMG  H172  H  HCH2  0   0.205  102.7419  101.5488  69.6196
 LMG  H181  H  HCH2  0   0.204  102.4615   98.5535  69.0801
 LMG  H182  H  HCH2  0   0.214  103.5862   99.2652  70.2156
 LMG  H191  H  HCH2  0   0.206  101.6723  100.2092  71.5226
 LMG  H192  H  HCH2  0   0.222  100.5439   99.4665  70.4121
 LMG  H201  H  HCH2  0   0.204  101.4384   97.2113  70.9800
 LMG  H202  H  HCH2  0   0.204  102.5675   97.9357  72.1045
 LMG  H211  H  HCH2  0   0.215  100.6761   98.8446  73.4453
 LMG  H212  H  HCH2  0   0.215   99.5344   98.1962  72.2911
 LMG  H221  H  HCH2  0   0.204  100.3584   95.8699  72.8309
 LMG  H222  H  HCH2  0   0.214  101.4933   96.5575  73.9704
 LMG  H231  H  HCH2  0   0.221   99.6397   95.7676  75.2483
 LMG  H232  H  HCH2  0   0.215   99.5567   97.5130  75.2801
 LMG  H241  H  HCH2  0   0.222   97.8324   97.4463  73.4446
 LMG  H242  H  HCH2  0   0.209   97.9030   95.7011  73.4585
 LMG  H251  H  HCH2  0   0.214   97.0782   97.4417  75.8337
 LMG  H252  H  HCH2  0   0.214   95.9637   96.6794  74.7226
 LMG  H261  H  HCH2  0   0.208   96.8391   94.4309  75.3919
 LMG  H262  H  HCH2  0   0.215   97.9063   95.1916  76.5482
 LMG  H271  H  HCH3  0   0.224   95.8407   94.4050  77.6861
 LMG  H272  H  HCH3  0   0.214   95.9286   96.1625  77.7552
 LMG  H273  H  HCH3  0   0.214   94.8494   95.3804  76.6048
 LMG  H291  H  HCH2  0   0.288   97.0612   98.6394  61.3005
 LMG  H292  H  HCH2  0   0.264   98.2413   99.4296  62.3111
 LMG  H301  H  HCH2  0   0.225   95.6041   98.2906  63.3772
 LMG  H302  H  HCH2  0   0.233   97.0899   97.3786  63.3034
 LMG  H311  H  HCH2  0   0.210   98.2226   98.9731  64.7986
 LMG  H312  H  HCH2  0   0.220   96.7967   99.9851  64.8644
 LMG  H321  H  HCH2  0   0.210   95.5124   98.2370  65.9943
 LMG  H322  H  HCH2  0   0.215   96.7687   97.0555  65.7080
 LMG  H331  H  HCH2  0   0.214   96.8435   97.7492  68.0250
 LMG  H332  H  HCH2  0   0.206   98.3134   98.2368  67.2132
 LMG  H341  H  HCH2  0   0.215   97.5000  100.5714  67.0595
 LMG  H342  H  HCH2  0   0.206   95.9605  100.1089  67.7525
 LMG  H351  H  HCH2  0   0.214   97.0946   99.4371  69.8596
 LMG  H352  H  HCH2  0   0.215   98.6533   99.7857  69.1561
 LMG  H361  H  HCH2  0   0.220   97.8738  102.1973  68.8153
 LMG  H362  H  HCH2  0   0.210   96.4616  101.8174  69.7733
 LMG  H371  H  HCH2  0   0.213   99.3712  101.6124  70.6894
 LMG  H372  H  HCH2  0   0.216   98.2775  102.9175  71.0838
 LMG  H381  H  HCH2  0   0.206   96.8203  101.3425  72.3439
 LMG  H382  H  HCH2  0   0.218   97.8796  100.0093  71.9371
 LMG  H391  H  HCH2  0   0.210   99.7671  101.0801  73.1041
 LMG  H392  H  HCH2  0   0.208   98.7769  102.4634  73.5084
 LMG  H401  H  HCH2  0   0.208   97.3312  101.1085  74.9389
 LMG  H402  H  HCH2  0   0.217   98.0753   99.6257  74.3841
 LMG  H411  H  HCH2  0   0.217  100.2228  100.2532  75.3909
 LMG  H412  H  HCH2  0   0.207   99.5854  101.7977  75.9091
 LMG  H421  H  HCH2  0   0.216   97.9508  100.6925  77.3840
 LMG  H422  H  HCH2  0   0.216   98.4613   99.1135  76.8346
 LMG  H431  H  HCH2  0   0.204  100.2541  101.0879  78.3269
 LMG  H432  H  HCH2  0   0.213   99.3967   99.7547  79.0649
 LMG  H441  H  HCH2  0   0.210  100.6530   98.1484  77.6013
 LMG  H442  H  HCH2  0   0.214  101.5698   99.4797  76.9385
 LMG  H451  H  HCH3  0   0.224  102.8535   98.3744  78.7586
 LMG  H452  H  HCH3  0   0.215  102.4595  100.0271  79.2207
 LMG  H453  H  HCH3  0   0.214  101.5437   98.6834  79.8957
 LMG  O5    O  OH1   0  -0.666  101.6058  102.4099  53.9470

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
 LMG  C1   O1    single  1.378  0.020  1.378
 LMG  C1   C2    single  1.525  0.020  1.525
 LMG  C1   O6    single  1.402  0.020  1.402
 LMG  C1   HC1   single  0.970  0.020  1.090
 LMG  O1   C7    single  1.409  0.020  1.409
 LMG  C2   O2    single  1.405  0.020  1.405
 LMG  C2   C3    single  1.525  0.020  1.525
 LMG  C2   HC2   single  0.970  0.020  1.090
 LMG  O2   HO2   single  0.850  0.020  0.980
 LMG  C3   O3    single  1.406  0.020  1.406
 LMG  C3   C4    single  1.528  0.020  1.528
 LMG  C3   HC3   single  0.970  0.020  1.090
 LMG  O3   HO3   single  0.850  0.020  0.980
 LMG  C4   O4    single  1.406  0.020  1.406
 LMG  C4   C5    single  1.531  0.020  1.531
 LMG  C4   HC4   single  0.970  0.020  1.090
 LMG  O4   HO4   single  0.850  0.020  0.980
 LMG  C5   C6    single  1.520  0.020  1.520
 LMG  C5   O6    single  1.413  0.020  1.413
 LMG  C5   HC5   single  0.970  0.020  1.090
 LMG  O5   C6    single  1.408  0.020  1.408
 LMG  O5   HO5   single  0.850  0.020  0.980
 LMG  C6   HC61  single  0.970  0.020  1.090
 LMG  C6   HC62  single  0.970  0.020  1.090
 LMG  C7   C8    single  1.523  0.020  1.523
 LMG  C7   HC71  single  0.970  0.020  1.090
 LMG  C7   HC72  single  0.970  0.020  1.090
 LMG  C8   C9    single  1.514  0.020  1.514
 LMG  C8   O7    single  1.428  0.020  1.428
 LMG  C8   HC8   single  0.970  0.020  1.090
 LMG  C9   O8    single  1.425  0.020  1.425
 LMG  C9   HC91  single  0.970  0.020  1.090
 LMG  C9   HC92  single  0.970  0.020  1.090
 LMG  O7   C10   single  1.336  0.020  1.336
 LMG  C10  O9    double  1.204  0.020  1.204
 LMG  C10  C11   single  1.502  0.020  1.502
 LMG  C11  C12   single  1.533  0.020  1.533
 LMG  C11  H111  single  0.970  0.020  1.090
 LMG  C11  H112  single  0.970  0.020  1.090
 LMG  C12  C13   single  1.522  0.020  1.522
 LMG  C12  H121  single  0.970  0.020  1.090
 LMG  C12  H122  single  0.970  0.020  1.090
 LMG  C13  C14   single  1.523  0.020  1.523
 LMG  C13  H131  single  0.970  0.020  1.090
 LMG  C13  H132  single  0.970  0.020  1.090
 LMG  C14  C15   single  1.522  0.020  1.522
 LMG  C14  H141  single  0.970  0.020  1.090
 LMG  C14  H142  single  0.970  0.020  1.090
 LMG  C15  C16   single  1.523  0.020  1.523
 LMG  C15  H151  single  0.970  0.020  1.090
 LMG  C15  H152  single  0.970  0.020  1.090
 LMG  C16  C17   single  1.523  0.020  1.523
 LMG  C16  H161  single  0.970  0.020  1.090
 LMG  C16  H162  single  0.970  0.020  1.090
 LMG  C17  C18   single  1.526  0.020  1.526
 LMG  C17  H171  single  0.970  0.020  1.090
 LMG  C17  H172  single  0.970  0.020  1.090
 LMG  C18  C19   single  1.523  0.020  1.523
 LMG  C18  H181  single  0.970  0.020  1.090
 LMG  C18  H182  single  0.970  0.020  1.090
 LMG  C19  C20   single  1.523  0.020  1.523
 LMG  C19  H191  single  0.970  0.020  1.090
 LMG  C19  H192  single  0.970  0.020  1.090
 LMG  C20  C21   single  1.522  0.020  1.522
 LMG  C20  H201  single  0.970  0.020  1.090
 LMG  C20  H202  single  0.970  0.020  1.090
 LMG  C21  C22   single  1.524  0.020  1.524
 LMG  C21  H211  single  0.970  0.020  1.090
 LMG  C21  H212  single  0.970  0.020  1.090
 LMG  C22  C23   single  1.526  0.020  1.526
 LMG  C22  H221  single  0.970  0.020  1.090
 LMG  C22  H222  single  0.970  0.020  1.090
 LMG  C23  C24   single  1.526  0.020  1.526
 LMG  C23  H231  single  0.970  0.020  1.090
 LMG  C23  H232  single  0.970  0.020  1.090
 LMG  C24  C25   single  1.525  0.020  1.525
 LMG  C24  H241  single  0.970  0.020  1.090
 LMG  C24  H242  single  0.970  0.020  1.090
 LMG  C25  C26   single  1.525  0.020  1.525
 LMG  C25  H251  single  0.970  0.020  1.090
 LMG  C25  H252  single  0.970  0.020  1.090
 LMG  C26  C27   single  1.522  0.020  1.522
 LMG  C26  H261  single  0.970  0.020  1.090
 LMG  C26  H262  single  0.970  0.020  1.090
 LMG  C27  H271  single  0.970  0.020  1.090
 LMG  C27  H272  single  0.970  0.020  1.090
 LMG  C27  H273  single  0.970  0.020  1.090
 LMG  O8   C28   single  1.331  0.020  1.331
 LMG  C28  O10   double  1.205  0.020  1.205
 LMG  C28  C29   single  1.506  0.020  1.506
 LMG  C29  C30   single  1.521  0.020  1.521
 LMG  C29  H291  single  0.970  0.020  1.090
 LMG  C29  H292  single  0.970  0.020  1.090
 LMG  C30  C31   single  1.524  0.020  1.524
 LMG  C30  H301  single  0.970  0.020  1.090
 LMG  C30  H302  single  0.970  0.020  1.090
 LMG  C31  C32   single  1.526  0.020  1.526
 LMG  C31  H311  single  0.970  0.020  1.090
 LMG  C31  H312  single  0.970  0.020  1.090
 LMG  C32  C33   single  1.525  0.020  1.525
 LMG  C32  H321  single  0.970  0.020  1.090
 LMG  C32  H322  single  0.970  0.020  1.090
 LMG  C33  C34   single  1.524  0.020  1.524
 LMG  C33  H331  single  0.970  0.020  1.090
 LMG  C33  H332  single  0.970  0.020  1.090
 LMG  C34  C35   single  1.524  0.020  1.524
 LMG  C34  H341  single  0.970  0.020  1.090
 LMG  C34  H342  single  0.970  0.020  1.090
 LMG  C35  C36   single  1.525  0.020  1.525
 LMG  C35  H351  single  0.970  0.020  1.090
 LMG  C35  H352  single  0.970  0.020  1.090
 LMG  C36  C37   single  1.526  0.020  1.526
 LMG  C36  H361  single  0.970  0.020  1.090
 LMG  C36  H362  single  0.970  0.020  1.090
 LMG  C37  C38   single  1.524  0.020  1.524
 LMG  C37  H371  single  0.970  0.020  1.090
 LMG  C37  H372  single  0.970  0.020  1.090
 LMG  C38  C39   single  1.523  0.020  1.523
 LMG  C38  H381  single  0.970  0.020  1.090
 LMG  C38  H382  single  0.970  0.020  1.090
 LMG  C39  C40   single  1.523  0.020  1.523
 LMG  C39  H391  single  0.970  0.020  1.090
 LMG  C39  H392  single  0.970  0.020  1.090
 LMG  C40  C41   single  1.523  0.020  1.523
 LMG  C40  H401  single  0.970  0.020  1.090
 LMG  C40  H402  single  0.970  0.020  1.090
 LMG  C41  C42   single  1.524  0.020  1.524
 LMG  C41  H411  single  0.970  0.020  1.090
 LMG  C41  H412  single  0.970  0.020  1.090
 LMG  C42  C43   single  1.526  0.020  1.526
 LMG  C42  H421  single  0.970  0.020  1.090
 LMG  C42  H422  single  0.970  0.020  1.090
 LMG  C43  C44   single  1.526  0.020  1.526
 LMG  C43  H431  single  0.970  0.020  1.090
 LMG  C43  H432  single  0.970  0.020  1.090
 LMG  C44  C45   single  1.522  0.020  1.522
 LMG  C44  H441  single  0.970  0.020  1.090
 LMG  C44  H442  single  0.970  0.020  1.090
 LMG  C45  H451  single  0.970  0.020  1.090
 LMG  C45  H452  single  0.970  0.020  1.090
 LMG  C45  H453  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
 LMG  HC1   C1   O6    109.48  3.000
 LMG  HC1   C1   C2    109.08  3.000
 LMG  O6    C1   C2    110.63  3.000
 LMG  HC1   C1   O1    110.72  3.000
 LMG  O6    C1   O1    108.21  3.000
 LMG  C2    C1   O1    108.71  3.000
 LMG  C7    O1   C1    115.36  3.000
 LMG  HC2   C2   C3    109.30  3.000
 LMG  HC2   C2   O2    111.42  3.000
 LMG  C3    C2   O2    111.74  3.000
 LMG  HC2   C2   C1    108.33  3.000
 LMG  C3    C2   C1    108.41  3.000
 LMG  O2    C2   C1    107.53  3.000
 LMG  HO2   O2   C2    107.86  3.000
 LMG  HC3   C3   C4    106.59  3.000
 LMG  HC3   C3   O3    110.67  3.000
 LMG  C4    C3   O3    113.20  3.000
 LMG  HC3   C3   C2    107.41  3.000
 LMG  C4    C3   C2    111.36  3.000
 LMG  O3    C3   C2    107.48  3.000
 LMG  HO3   O3   C3    108.77  3.000
 LMG  HC4   C4   C5    108.45  3.000
 LMG  HC4   C4   O4    111.42  3.000
 LMG  C5    C4   O4    112.30  3.000
 LMG  HC4   C4   C3    107.87  3.000
 LMG  C5    C4   C3    107.74  3.000
 LMG  O4    C4   C3    108.89  3.000
 LMG  HO4   O4   C4    108.78  3.000
 LMG  HC5   C5   O6    110.27  3.000
 LMG  HC5   C5   C6    108.63  3.000
 LMG  O6    C5   C6    106.07  3.000
 LMG  HC5   C5   C4    107.71  3.000
 LMG  O6    C5   C4    110.11  3.000
 LMG  C6    C5   C4    114.05  3.000
 LMG  HC62  C6   HC61  106.94  3.000
 LMG  HC62  C6   O5    111.86  3.000
 LMG  HC61  C6   O5    112.07  3.000
 LMG  HC62  C6   C5    108.65  3.000
 LMG  HC61  C6   C5    109.32  3.000
 LMG  O5    C6   C5    107.94  3.000
 LMG  C5    O6   C1    113.88  3.000
 LMG  HC72  C7   HC71  107.67  3.000
 LMG  HC72  C7   C8    108.69  3.000
 LMG  HC71  C7   C8    110.68  3.000
 LMG  HC72  C7   O1    111.55  3.000
 LMG  HC71  C7   O1    111.01  3.000
 LMG  C8    C7   O1    107.24  3.000
 LMG  HC8   C8   O7    110.60  3.000
 LMG  HC8   C8   C9    107.39  3.000
 LMG  O7    C8   C9    110.32  3.000
 LMG  HC8   C8   C7    109.25  3.000
 LMG  O7    C8   C7    104.58  3.000
 LMG  C9    C8   C7    114.71  3.000
 LMG  HC92  C9   HC91  107.61  3.000
 LMG  HC92  C9   O8    110.05  3.000
 LMG  HC91  C9   O8    111.03  3.000
 LMG  HC92  C9   C8    109.86  3.000
 LMG  HC91  C9   C8    109.99  3.000
 LMG  O8    C9   C8    108.30  3.000
 LMG  C10   O7   C8    119.84  3.000
 LMG  C11   C10  O9    125.93  3.000
 LMG  C11   C10  O7    110.54  3.000
 LMG  O9    C10  O7    123.52  3.000
 LMG  H112  C11  H111  107.72  3.000
 LMG  H112  C11  C12   110.19  3.000
 LMG  H111  C11  C12   109.27  3.000
 LMG  H112  C11  C10   108.79  3.000
 LMG  H111  C11  C10   108.99  3.000
 LMG  C12   C11  C10   111.79  3.000
 LMG  H122  C12  H121  106.57  3.000
 LMG  H122  C12  C13   108.85  3.000
 LMG  H121  C12  C13   109.88  3.000
 LMG  H122  C12  C11   109.89  3.000
 LMG  H121  C12  C11   109.46  3.000
 LMG  C13   C12  C11   112.04  3.000
 LMG  H132  C13  H131  106.24  3.000
 LMG  H132  C13  C14   109.68  3.000
 LMG  H131  C13  C14   109.45  3.000
 LMG  H132  C13  C12   109.94  3.000
 LMG  H131  C13  C12   108.90  3.000
 LMG  C14   C13  C12   112.43  3.000
 LMG  H142  C14  H141  105.96  3.000
 LMG  H142  C14  C15   108.99  3.000
 LMG  H141  C14  C15   109.60  3.000
 LMG  H142  C14  C13   109.26  3.000
 LMG  H141  C14  C13   109.36  3.000
 LMG  C15   C14  C13   113.40  3.000
 LMG  H152  C15  H151  106.09  3.000
 LMG  H152  C15  C16   109.58  3.000
 LMG  H151  C15  C16   109.39  3.000
 LMG  H152  C15  C14   109.68  3.000
 LMG  H151  C15  C14   109.17  3.000
 LMG  C16   C15  C14   112.71  3.000
 LMG  H162  C16  H161  105.99  3.000
 LMG  H162  C16  C17   109.18  3.000
 LMG  H161  C16  C17   110.11  3.000
 LMG  H162  C16  C15   109.09  3.000
 LMG  H161  C16  C15   108.75  3.000
 LMG  C17   C16  C15   113.45  3.000
 LMG  H172  C17  H171  106.01  3.000
 LMG  H172  C17  C18   109.37  3.000
 LMG  H171  C17  C18   108.84  3.000
 LMG  H172  C17  C16   109.51  3.000
 LMG  H171  C17  C16   108.78  3.000
 LMG  C18   C17  C16   114.02  3.000
 LMG  H182  C18  H181  106.00  3.000
 LMG  H182  C18  C19   108.78  3.000
 LMG  H181  C18  C19   109.19  3.000
 LMG  H182  C18  C17   108.99  3.000
 LMG  H181  C18  C17   109.17  3.000
 LMG  C19   C18  C17   114.38  3.000
 LMG  H192  C19  H191  105.89  3.000
 LMG  H192  C19  C20   108.65  3.000
 LMG  H191  C19  C20   109.48  3.000
 LMG  H192  C19  C18   110.15  3.000
 LMG  H191  C19  C18   109.36  3.000
 LMG  C20   C19  C18   113.06  3.000
 LMG  H202  C20  H201  106.03  3.000
 LMG  H202  C20  C21   109.58  3.000
 LMG  H201  C20  C21   109.32  3.000
 LMG  H202  C20  C19   109.59  3.000
 LMG  H201  C20  C19   109.19  3.000
 LMG  C21   C20  C19   112.89  3.000
 LMG  H212  C21  H211  105.86  3.000
 LMG  H212  C21  C22   110.38  3.000
 LMG  H211  C21  C22   108.96  3.000
 LMG  H212  C21  C20   108.77  3.000
 LMG  H211  C21  C20   109.30  3.000
 LMG  C22   C21  C20   113.31  3.000
 LMG  H222  C22  H221  105.96  3.000
 LMG  H222  C22  C23   109.10  3.000
 LMG  H221  C22  C23   109.31  3.000
 LMG  H222  C22  C21   108.64  3.000
 LMG  H221  C22  C21   109.50  3.000
 LMG  C23   C22  C21   114.02  3.000
 LMG  H232  C23  H231  105.88  3.000
 LMG  H232  C23  C24   109.32  3.000
 LMG  H231  C23  C24   109.51  3.000
 LMG  H232  C23  C22   109.21  3.000
 LMG  H231  C23  C22   108.82  3.000
 LMG  C24   C23  C22   113.79  3.000
 LMG  H242  C24  H241  105.80  3.000
 LMG  H242  C24  C25   109.45  3.000
 LMG  H241  C24  C25   108.55  3.000
 LMG  H242  C24  C23   109.08  3.000
 LMG  H241  C24  C23   109.48  3.000
 LMG  C25   C24  C23   114.15  3.000
 LMG  H252  C25  H251  105.90  3.000
 LMG  H252  C25  C26   108.64  3.000
 LMG  H251  C25  C26   109.18  3.000
 LMG  H252  C25  C24   109.01  3.000
 LMG  H251  C25  C24   109.29  3.000
 LMG  C26   C25  C24   114.48  3.000
 LMG  H262  C26  H261  106.05  3.000
 LMG  H262  C26  C27   109.20  3.000
 LMG  H261  C26  C27   109.70  3.000
 LMG  H262  C26  C25   110.09  3.000
 LMG  H261  C26  C25   109.14  3.000
 LMG  C27   C26  C25   112.46  3.000
 LMG  H273  C27  H272  107.49  3.000
 LMG  H273  C27  H271  107.65  3.000
 LMG  H272  C27  H271  107.61  3.000
 LMG  H273  C27  C26   111.20  3.000
 LMG  H272  C27  C26   111.03  3.000
 LMG  H271  C27  C26   111.66  3.000
 LMG  C28   O8   C9    118.69  3.000
 LMG  C29   C28  O10   125.49  3.000
 LMG  C29   C28  O8    111.11  3.000
 LMG  O10   C28  O8    123.36  3.000
 LMG  H292  C29  H291  105.58  3.000
 LMG  H292  C29  C30   110.82  3.000
 LMG  H291  C29  C30   109.94  3.000
 LMG  H292  C29  C28   109.65  3.000
 LMG  H291  C29  C28   106.08  3.000
 LMG  C30   C29  C28   114.30  3.000
 LMG  H302  C30  H301  105.93  3.000
 LMG  H302  C30  C31   108.73  3.000
 LMG  H301  C30  C31   110.21  3.000
 LMG  H302  C30  C29   108.04  3.000
 LMG  H301  C30  C29   109.92  3.000
 LMG  C31   C30  C29   113.69  3.000
 LMG  H312  C31  H311  106.04  3.000
 LMG  H312  C31  C32   109.92  3.000
 LMG  H311  C31  C32   109.46  3.000
 LMG  H312  C31  C30   110.09  3.000
 LMG  H311  C31  C30   108.93  3.000
 LMG  C32   C31  C30   112.21  3.000
 LMG  H322  C32  H321  105.91  3.000
 LMG  H322  C32  C33   108.41  3.000
 LMG  H321  C32  C33   109.67  3.000
 LMG  H322  C32  C31   108.80  3.000
 LMG  H321  C32  C31   109.32  3.000
 LMG  C33   C32  C31   114.37  3.000
 LMG  H332  C33  H331  105.91  3.000
 LMG  H332  C33  C34   108.91  3.000
 LMG  H331  C33  C34   108.89  3.000
 LMG  H332  C33  C32   108.94  3.000
 LMG  H331  C33  C32   108.80  3.000
 LMG  C34   C33  C32   114.99  3.000
 LMG  H342  C34  H341  106.06  3.000
 LMG  H342  C34  C35   109.71  3.000
 LMG  H341  C34  C35   108.95  3.000
 LMG  H342  C34  C33   109.70  3.000
 LMG  H341  C34  C33   109.93  3.000
 LMG  C35   C34  C33   112.30  3.000
 LMG  H352  C35  H351  105.65  3.000
 LMG  H352  C35  C36   109.00  3.000
 LMG  H351  C35  C36   110.25  3.000
 LMG  H352  C35  C34   108.86  3.000
 LMG  H351  C35  C34   109.18  3.000
 LMG  C36   C35  C34   113.57  3.000
 LMG  H362  C36  H361  105.90  3.000
 LMG  H362  C36  C37   109.86  3.000
 LMG  H361  C36  C37   108.38  3.000
 LMG  H362  C36  C35   109.66  3.000
 LMG  H361  C36  C35   108.70  3.000
 LMG  C37   C36  C35   114.01  3.000
 LMG  H372  C37  H371  105.84  3.000
 LMG  H372  C37  C38   108.83  3.000
 LMG  H371  C37  C38   108.87  3.000
 LMG  H372  C37  C36   109.08  3.000
 LMG  H371  C37  C36   108.90  3.000
 LMG  C38   C37  C36   114.94  3.000
 LMG  H382  C38  H381  106.08  3.000
 LMG  H382  C38  C39   108.45  3.000
 LMG  H381  C38  C39   110.01  3.000
 LMG  H382  C38  C37   110.18  3.000
 LMG  H381  C38  C37   109.46  3.000
 LMG  C39   C38  C37   112.46  3.000
 LMG  H392  C39  H391  105.86  3.000
 LMG  H392  C39  C40   109.41  3.000
 LMG  H391  C39  C40   109.18  3.000
 LMG  H392  C39  C38   109.73  3.000
 LMG  H391  C39  C38   108.68  3.000
 LMG  C40   C39  C38   113.68  3.000
 LMG  H402  C40  H401  105.94  3.000
 LMG  H402  C40  C41   108.78  3.000
 LMG  H401  C40  C41   109.96  3.000
 LMG  H402  C40  C39   109.42  3.000
 LMG  H401  C40  C39   109.52  3.000
 LMG  C41   C40  C39   112.97  3.000
 LMG  H412  C41  H411  106.00  3.000
 LMG  H412  C41  C42   109.15  3.000
 LMG  H411  C41  C42   110.09  3.000
 LMG  H412  C41  C40   109.81  3.000
 LMG  H411  C41  C40   108.34  3.000
 LMG  C42   C41  C40   113.21  3.000
 LMG  H422  C42  H421  105.87  3.000
 LMG  H422  C42  C43   108.87  3.000
 LMG  H421  C42  C43   109.36  3.000
 LMG  H422  C42  C41   109.36  3.000
 LMG  H421  C42  C41   108.75  3.000
 LMG  C43   C42  C41   114.29  3.000
 LMG  H432  C43  H431  105.91  3.000
 LMG  H432  C43  C44   108.60  3.000
 LMG  H431  C43  C44   109.37  3.000
 LMG  H432  C43  C42   108.96  3.000
 LMG  H431  C43  C42   109.62  3.000
 LMG  C44   C43  C42   114.05  3.000
 LMG  H442  C44  H441  105.97  3.000
 LMG  H442  C44  C45   109.18  3.000
 LMG  H441  C44  C45   109.66  3.000
 LMG  H442  C44  C43   110.05  3.000
 LMG  H441  C44  C43   109.03  3.000
 LMG  C45   C44  C43   112.73  3.000
 LMG  H453  C45  H452  107.49  3.000
 LMG  H453  C45  H451  107.67  3.000
 LMG  H452  C45  H451  107.58  3.000
 LMG  H453  C45  C44   111.20  3.000
 LMG  H452  C45  C44   111.14  3.000
 LMG  H451  C45  C44   111.57  3.000
 LMG  HO5   O5   C6    108.38  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
 LMG  Var_01  C8    C7   O1   C1   -165.80  30.0  3
 LMG  Var_02  O9    C10  O7   C8     -2.73  30.0  3
 LMG  Var_03  O10   C28  O8   C9     -2.40  30.0  3
 LMG  Var_04  C12   C11  C10  O7    -69.13  30.0  3
 LMG  Var_05  C13   C12  C11  C10   174.22  30.0  3
 LMG  Var_06  C14   C13  C12  C11   178.89  30.0  3
 LMG  Var_07  C15   C14  C13  C12   171.68  30.0  3
 LMG  Var_08  C16   C15  C14  C13  -179.97  30.0  3
 LMG  Var_09  C17   C16  C15  C14   176.62  30.0  3
 LMG  Var_10  C18   C17  C16  C15  -175.38  30.0  3
 LMG  Var_11  C19   C18  C17  C16   -66.04  30.0  3
 LMG  Var_12  C20   C19  C18  C17  -179.02  30.0  3
 LMG  Var_13  C21   C20  C19  C18  -179.96  30.0  3
 LMG  Var_14  C22   C21  C20  C19   177.77  30.0  3
 LMG  Var_15  C23   C22  C21  C20   179.95  30.0  3
 LMG  Var_16  C24   C23  C22  C21    68.73  30.0  3
 LMG  Var_17  C25   C24  C23  C22  -178.18  30.0  3
 LMG  Var_18  C26   C25  C24  C23   -66.60  30.0  3
 LMG  Var_19  C27   C26  C25  C24  -177.81  30.0  3
 LMG  Var_20  C30   C29  C28  O8    161.01  30.0  3
 LMG  Var_21  C31   C30  C29  C28   -75.59  30.0  3
 LMG  Var_22  C32   C31  C30  C29   178.61  30.0  3
 LMG  Var_23  C33   C32  C31  C30   167.55  30.0  3
 LMG  Var_24  C34   C33  C32  C31    61.30  30.0  3
 LMG  Var_25  C35   C34  C33  C32   175.74  30.0  3
 LMG  Var_26  C36   C35  C34  C33   175.33  30.0  3
 LMG  Var_27  C37   C36  C35  C34  -168.65  30.0  3
 LMG  Var_28  C38   C37  C36  C35   -63.19  30.0  3
 LMG  Var_29  C39   C38  C37  C36   177.64  30.0  3
 LMG  Var_30  C40   C39  C38  C37   178.03  30.0  3
 LMG  Var_31  C41   C40  C39  C38   168.48  30.0  3
 LMG  Var_32  C42   C41  C40  C39   176.24  30.0  3
 LMG  Var_33  C43   C42  C41  C40   174.81  30.0  3
 LMG  Var_34  C44   C43  C42  C41   -66.60  30.0  3
 LMG  Var_35  C45   C44  C43  C42  -176.49  30.0  3
 LMG  Var_36  H271  C27  C26  C25  -179.82  30.0  3
 LMG  Var_37  HC91  C9   O8   C28    40.86  30.0  1
 LMG  Var_38  H451  C45  C44  C43   179.65  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
 LMG  chir_01  C1  O1  C2  O6  negativ
 LMG  chir_02  C2  O2  C1  C3  negativ
 LMG  chir_03  C3  O3  C2  C4  positiv
 LMG  chir_04  C4  O4  C5  C3  negativ
 LMG  chir_05  C5  O6  C4  C6  negativ
 LMG  chir_06  C8  O7  C7  C9  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
 LMG  plan-1  O7   0.020
 LMG  plan-1  C10  0.020
 LMG  plan-1  O9   0.020
 LMG  plan-1  C11  0.020
 LMG  plan-2  O8   0.020
 LMG  plan-2  C28  0.020
 LMG  plan-2  O10  0.020
 LMG  plan-2  C29  0.020

