# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 16:44:05 2020
#   Inital geometry file: a 266 line input string
#   Ligand name: [(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
#   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)CCCCCCC[C@@H]1C[C@@H]1CCCCCC
#
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
 GOT  GOT  '[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate'  ligand  124  50  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GOT
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
 GOT  C10   C  CH2    0  -0.404   -6.4173   0.4349  -1.0296
 GOT  C11   C  CH2    0  -0.410   -7.9338   0.4807  -0.8995
 GOT  C12   C  CH2    0  -0.412   -8.4607   1.8322  -0.4329
 GOT  C01   C  CH1    0  -0.023    1.2126  -4.8372  -1.2765
 GOT  C02   C  CH2    0  -0.231    0.2785  -4.9210  -2.4681
 GOT  C04   C  C      0   0.624   -1.7729  -3.7537  -2.1790
 GOT  C06   C  CH2    0  -0.593   -2.3546  -2.3691  -2.1640
 GOT  C07   C  CH2    0  -0.427   -3.8690  -2.3387  -2.0364
 GOT  C08   C  CH2    0  -0.430   -4.3881  -0.9521  -1.6767
 GOT  C09   C  CH2    0  -0.406   -5.8996  -0.9183  -1.4965
 GOT  C13   C  CH2    0  -0.411   -9.9820   1.9029  -0.3924
 GOT  C14   C  CH2    0  -0.411  -10.5129   3.2496   0.0841
 GOT  C15   C  CH2    0  -0.411  -12.0336   3.3377   0.0619
 GOT  C16   C  CH2    0  -0.411  -12.5685   4.6799   0.5463
 GOT  C17   C  CH2    0  -0.411  -14.0880   4.7760   0.4938
 GOT  C18   C  CH2    0  -0.406  -14.6249   6.1162   0.9812
 GOT  C19   C  CH2    0  -0.419  -16.1435   6.2197   0.9120
 GOT  C20   C  CH3    0  -0.662  -16.6678   7.5617   1.4040
 GOT  C21   C  CH2    0  -0.189    0.5354  -4.6538   0.0727
 GOT  C27   C  CH2    0  -0.199   -3.1570  -3.3969   2.3529
 GOT  C28   C  CH1    0  -0.019   -4.0672  -2.2569   1.8939
 GOT  C30   C  CH2    0  -0.151   -5.3882  -2.3287   2.6357
 GOT  C35   C  CH2    0  -0.585    4.0993  -2.5307  -1.3257
 GOT  C36   C  CH2    0  -0.419    5.5795  -2.6076  -0.9873
 GOT  C37   C  CH2    0  -0.416    6.3005  -1.3083  -1.3218
 GOT  C38   C  CH2    0  -0.413    7.7922  -1.3564  -1.0175
 GOT  C39   C  CH2    0  -0.413    8.5027  -0.0456  -1.3283
 GOT  C40   C  CH2    0  -0.408    9.9974  -0.0773  -1.0358
 GOT  C41   C  CH2    0  -0.437   10.6804   1.2572  -1.3141
 GOT  C42   C  CH1    0  -0.232   12.1612   1.2262  -1.0292
 GOT  C43   C  CH2    0  -0.485   12.6787   1.3559   0.3745
 GOT  C44   C  CH1    0  -0.236   12.9389   2.4456  -0.6253
 GOT  C45   C  CH2    0  -0.430   12.3007   3.8019  -0.4554
 GOT  C46   C  CH2    0  -0.409   13.1302   4.7332   0.4215
 GOT  C47   C  CH2    0  -0.413   12.4648   6.0863   0.6404
 GOT  C48   C  CH2    0  -0.406   13.2898   7.0384   1.4957
 GOT  C49   C  CH2    0  -0.418   12.6006   8.3752   1.7426
 GOT  C50   C  CH3    0  -0.663   13.4345   9.3237   2.5920
 GOT  O03   O  O2     0  -0.465   -0.5118  -3.7470  -2.6208
 GOT  O05   O  O      0  -0.451   -2.3493  -4.7523  -1.8317
 GOT  O22   O  O2     0  -0.602   -0.0339  -3.3645   0.1289
 GOT  O24   O  O      0  -0.791   -1.0302  -1.3418   1.1902
 GOT  O25   O  OP    -1  -0.781    0.0688  -3.1565   2.7003
 GOT  O26   O  O2     0  -0.614   -2.1067  -3.6607   1.4332
 GOT  O29   O  OH1    0  -0.712   -3.5070  -0.9879   2.1026
 GOT  O31   O  OH1    0  -0.652   -6.2475  -1.3271   2.1457
 GOT  O32   O  O2     0  -0.467    2.1162  -3.7563  -1.5331
 GOT  O34   O  O      0  -0.450    3.7419  -4.6876  -0.3134
 GOT  P23   P  P      0   1.407   -0.7220  -2.7906   1.4859
 GOT  H102  H  HCH2   0   0.197   -6.0902   1.2149  -1.7269
 GOT  H101  H  HCH2   0   0.211   -5.9630   0.6709  -0.0624
 GOT  H111  H  HCH2   0   0.201   -8.3881   0.2303  -1.8649
 GOT  H112  H  HCH2   0   0.206   -8.2577  -0.2972  -0.1994
 GOT  H121  H  HCH2   0   0.205   -8.0560   2.0563   0.5603
 GOT  H122  H  HCH2   0   0.203   -8.0825   2.6174  -1.0975
 GOT  H011  H  HCH1   0   0.269    1.7535  -5.7887  -1.2480
 GOT  H022  H  HCH2   0   0.265    0.8659  -5.0218  -3.3813
 GOT  H021  H  HCH2   0   0.253   -0.3413  -5.8121  -2.3691
 GOT  H061  H  HCH2   0   0.278   -1.9016  -1.8627  -1.3041
 GOT  H062  H  HCH2   0   0.261   -2.0186  -1.8197  -3.0466
 GOT  H072  H  HCH2   0   0.224   -4.3330  -2.6812  -2.9662
 GOT  H071  H  HCH2   0   0.225   -4.1823  -3.0401  -1.2598
 GOT  H082  H  HCH2   0   0.216   -3.9090  -0.6259  -0.7475
 GOT  H081  H  HCH2   0   0.211   -4.0934  -0.2289  -2.4451
 GOT  H091  H  HCH2   0   0.210   -6.1914  -1.6760  -0.7623
 GOT  H092  H  HCH2   0   0.200   -6.3862  -1.1953  -2.4386
 GOT  H132  H  HCH2   0   0.205  -10.3771   1.6923  -1.3925
 GOT  H131  H  HCH2   0   0.205  -10.3682   1.1098   0.2576
 GOT  H141  H  HCH2   0   0.206  -10.1506   3.4441   1.0997
 GOT  H142  H  HCH2   0   0.205  -10.0958   4.0458  -0.5428
 GOT  H152  H  HCH2   0   0.205  -12.3901   3.1530  -0.9577
 GOT  H151  H  HCH2   0   0.206  -12.4544   2.5354   0.6784
 GOT  H162  H  HCH2   0   0.206  -12.2279   4.8573   1.5726
 GOT  H161  H  HCH2   0   0.205  -12.1337   5.4834  -0.0589
 GOT  H172  H  HCH2   0   0.205  -14.4257   4.6031  -0.5343
 GOT  H171  H  HCH2   0   0.206  -14.5244   3.9698   1.0941
 GOT  H181  H  HCH2   0   0.205  -14.2971   6.2857   2.0131
 GOT  H182  H  HCH2   0   0.205  -14.1802   6.9230   0.3877
 GOT  H192  H  HCH2   0   0.209  -16.4703   6.0541  -0.1195
 GOT  H191  H  HCH2   0   0.210  -16.5881   5.4125   1.5026
 GOT  H203  H  HCH3   0   0.216  -16.4035   7.7287   2.4498
 GOT  H202  H  HCH3   0   0.215  -16.2471   8.3852   0.8236
 GOT  H201  H  HCH3   0   0.225  -17.7538   7.6233   1.3252
 GOT  H212  H  HCH2   0   0.234   -0.2209  -5.4383   0.1870
 GOT  H211  H  HCH2   0   0.240    1.2696  -4.7905   0.8717
 GOT  H272  H  HCH2   0   0.211   -2.7680  -3.1856   3.3567
 GOT  H271  H  HCH2   0   0.224   -3.7372  -4.3203   2.4221
 GOT  H281  H  HCH1   0   0.206   -4.2747  -2.4301   0.8267
 GOT  H302  H  HCH2   0   0.191   -5.8110  -3.3301   2.4861
 GOT  H301  H  HCH2   0   0.186   -5.2075  -2.2153   3.7151
 GOT  H352  H  HCH2   0   0.269    3.9565  -2.2986  -2.3844
 GOT  H351  H  HCH2   0   0.277    3.6296  -1.7037  -0.7808
 GOT  H362  H  HCH2   0   0.226    5.7073  -2.8321   0.0747
 GOT  H361  H  HCH2   0   0.225    6.0422  -3.4327  -1.5361
 GOT  H372  H  HCH2   0   0.212    6.1562  -1.0708  -2.3815
 GOT  H371  H  HCH2   0   0.213    5.8423  -0.4845  -0.7633
 GOT  H382  H  HCH2   0   0.209    7.9391  -1.6090   0.0385
 GOT  H381  H  HCH2   0   0.209    8.2544  -2.1683  -1.5897
 GOT  H392  H  HCH2   0   0.208    8.3463   0.2124  -2.3817
 GOT  H391  H  HCH2   0   0.207    8.0391   0.7614  -0.7497
 GOT  H402  H  HCH2   0   0.211   10.1589  -0.3508   0.0123
 GOT  H401  H  HCH2   0   0.208   10.4705  -0.8658  -1.6314
 GOT  H412  H  HCH2   0   0.216   10.5176   1.5390  -2.3605
 GOT  H411  H  HCH2   0   0.213   10.1926   2.0322  -0.7162
 GOT  H421  H  HCH1   0   0.237   12.7059   0.5265  -1.6579
 GOT  H431  H  HCH2   0   0.232   11.9504   1.5612   1.1528
 GOT  H432  H  HCH2   0   0.241   13.4972   0.7226   0.6941
 GOT  H441  H  HCH1   0   0.236   13.9536   2.4897  -1.0130
 GOT  H451  H  HCH2   0   0.215   12.1484   4.2675  -1.4354
 GOT  H452  H  HCH2   0   0.211   11.3060   3.6967  -0.0126
 GOT  H461  H  HCH2   0   0.211   13.3096   4.2533   1.3898
 GOT  H462  H  HCH2   0   0.207   14.1171   4.8801  -0.0312
 GOT  H471  H  HCH2   0   0.207   12.2616   6.5543  -0.3295
 GOT  H472  H  HCH2   0   0.206   11.4863   5.9327   1.1097
 GOT  H481  H  HCH2   0   0.205   13.5135   6.5637   2.4578
 GOT  H482  H  HCH2   0   0.206   14.2586   7.2140   1.0146
 GOT  H491  H  HCH2   0   0.210   12.3711   8.8472   0.7820
 GOT  H492  H  HCH2   0   0.210   11.6360   8.1979   2.2286
 GOT  H503  H  HCH3   0   0.216   13.6620   8.8837   3.5647
 GOT  H501  H  HCH3   0   0.216   14.3846   9.5548   2.1069
 GOT  H502  H  HCH3   0   0.226   12.9166  10.2670   2.7691
 GOT  H291  H  HOH1   0   0.452   -2.6087  -0.9882   1.7034
 GOT  H311  H  HOH1   0   0.449   -7.0985  -1.4293   2.5800
 GOT  C33   C  C      0   0.612    3.3318  -3.7798  -0.9917

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
 GOT  O31  C30   single  1.408  0.020  1.408
 GOT  O29  C28   single  1.403  0.020  1.403
 GOT  O24  P23   deloc   1.510  0.020  1.510
 GOT  C30  C28   single  1.517  0.020  1.517
 GOT  C28  C27   single  1.529  0.020  1.529
 GOT  O34  C33   double  1.205  0.020  1.205
 GOT  P23  O26   single  1.636  0.020  1.636
 GOT  P23  O25   deloc   1.495  0.020  1.495
 GOT  P23  O22   single  1.626  0.020  1.626
 GOT  O26  C27   single  1.421  0.020  1.421
 GOT  O22  C21   single  1.411  0.020  1.411
 GOT  C21  C01   single  1.521  0.020  1.521
 GOT  C38  C37   single  1.523  0.020  1.523
 GOT  C38  C39   single  1.523  0.020  1.523
 GOT  C36  C37   single  1.523  0.020  1.523
 GOT  C36  C35   single  1.520  0.020  1.520
 GOT  C33  O32   single  1.331  0.020  1.331
 GOT  C33  C35   single  1.504  0.020  1.504
 GOT  C50  C49   single  1.522  0.020  1.522
 GOT  C49  C48   single  1.524  0.020  1.524
 GOT  O32  C01   single  1.432  0.020  1.432
 GOT  C39  C40   single  1.523  0.020  1.523
 GOT  C01  C02   single  1.516  0.020  1.516
 GOT  C48  C47   single  1.523  0.020  1.523
 GOT  C40  C41   single  1.525  0.020  1.525
 GOT  C47  C46   single  1.524  0.020  1.524
 GOT  C02  O03   single  1.423  0.020  1.423
 GOT  C41  C42   single  1.508  0.020  1.508
 GOT  C45  C46   single  1.525  0.020  1.525
 GOT  C45  C44   single  1.509  0.020  1.509
 GOT  O03  C04   single  1.336  0.020  1.336
 GOT  C42  C44   single  1.502  0.020  1.502
 GOT  C42  C43   single  1.502  0.020  1.502
 GOT  C44  C43   single  1.502  0.020  1.502
 GOT  C20  C19   single  1.523  0.020  1.523
 GOT  C04  C06   single  1.502  0.020  1.502
 GOT  C04  O05   double  1.204  0.020  1.204
 GOT  C06  C07   single  1.520  0.020  1.520
 GOT  C18  C19   single  1.524  0.020  1.524
 GOT  C18  C17   single  1.524  0.020  1.524
 GOT  C08  C07   single  1.524  0.020  1.524
 GOT  C08  C09   single  1.522  0.020  1.522
 GOT  C16  C17   single  1.523  0.020  1.523
 GOT  C16  C15   single  1.524  0.020  1.524
 GOT  C09  C10   single  1.522  0.020  1.522
 GOT  C10  C11   single  1.523  0.020  1.523
 GOT  C11  C12   single  1.524  0.020  1.524
 GOT  C12  C13   single  1.523  0.020  1.523
 GOT  C14  C15   single  1.523  0.020  1.523
 GOT  C14  C13   single  1.524  0.020  1.524
 GOT  C10  H102  single  0.970  0.020  1.090
 GOT  C10  H101  single  0.970  0.020  1.090
 GOT  C11  H111  single  0.970  0.020  1.090
 GOT  C11  H112  single  0.970  0.020  1.090
 GOT  C12  H121  single  0.970  0.020  1.090
 GOT  C12  H122  single  0.970  0.020  1.090
 GOT  C01  H011  single  0.970  0.020  1.090
 GOT  C02  H022  single  0.970  0.020  1.090
 GOT  C02  H021  single  0.970  0.020  1.090
 GOT  C06  H061  single  0.970  0.020  1.090
 GOT  C06  H062  single  0.970  0.020  1.090
 GOT  C07  H072  single  0.970  0.020  1.090
 GOT  C07  H071  single  0.970  0.020  1.090
 GOT  C08  H082  single  0.970  0.020  1.090
 GOT  C08  H081  single  0.970  0.020  1.090
 GOT  C09  H091  single  0.970  0.020  1.090
 GOT  C09  H092  single  0.970  0.020  1.090
 GOT  C13  H132  single  0.970  0.020  1.090
 GOT  C13  H131  single  0.970  0.020  1.090
 GOT  C14  H141  single  0.970  0.020  1.090
 GOT  C14  H142  single  0.970  0.020  1.090
 GOT  C15  H152  single  0.970  0.020  1.090
 GOT  C15  H151  single  0.970  0.020  1.090
 GOT  C16  H162  single  0.970  0.020  1.090
 GOT  C16  H161  single  0.970  0.020  1.090
 GOT  C17  H172  single  0.970  0.020  1.090
 GOT  C17  H171  single  0.970  0.020  1.090
 GOT  C18  H181  single  0.970  0.020  1.090
 GOT  C18  H182  single  0.970  0.020  1.090
 GOT  C19  H192  single  0.970  0.020  1.090
 GOT  C19  H191  single  0.970  0.020  1.090
 GOT  C20  H203  single  0.970  0.020  1.090
 GOT  C20  H202  single  0.970  0.020  1.090
 GOT  C20  H201  single  0.970  0.020  1.090
 GOT  C21  H212  single  0.970  0.020  1.090
 GOT  C21  H211  single  0.970  0.020  1.090
 GOT  C27  H272  single  0.970  0.020  1.090
 GOT  C27  H271  single  0.970  0.020  1.090
 GOT  C28  H281  single  0.970  0.020  1.090
 GOT  C30  H302  single  0.970  0.020  1.090
 GOT  C30  H301  single  0.970  0.020  1.090
 GOT  C35  H352  single  0.970  0.020  1.090
 GOT  C35  H351  single  0.970  0.020  1.090
 GOT  C36  H362  single  0.970  0.020  1.090
 GOT  C36  H361  single  0.970  0.020  1.090
 GOT  C37  H372  single  0.970  0.020  1.090
 GOT  C37  H371  single  0.970  0.020  1.090
 GOT  C38  H382  single  0.970  0.020  1.090
 GOT  C38  H381  single  0.970  0.020  1.090
 GOT  C39  H392  single  0.970  0.020  1.090
 GOT  C39  H391  single  0.970  0.020  1.090
 GOT  C40  H402  single  0.970  0.020  1.090
 GOT  C40  H401  single  0.970  0.020  1.090
 GOT  C41  H412  single  0.970  0.020  1.090
 GOT  C41  H411  single  0.970  0.020  1.090
 GOT  C42  H421  single  0.970  0.020  1.090
 GOT  C43  H431  single  0.970  0.020  1.090
 GOT  C43  H432  single  0.970  0.020  1.090
 GOT  C44  H441  single  0.970  0.020  1.090
 GOT  C45  H451  single  0.970  0.020  1.090
 GOT  C45  H452  single  0.970  0.020  1.090
 GOT  C46  H461  single  0.970  0.020  1.090
 GOT  C46  H462  single  0.970  0.020  1.090
 GOT  C47  H471  single  0.970  0.020  1.090
 GOT  C47  H472  single  0.970  0.020  1.090
 GOT  C48  H481  single  0.970  0.020  1.090
 GOT  C48  H482  single  0.970  0.020  1.090
 GOT  C49  H491  single  0.970  0.020  1.090
 GOT  C49  H492  single  0.970  0.020  1.090
 GOT  C50  H503  single  0.970  0.020  1.090
 GOT  C50  H501  single  0.970  0.020  1.090
 GOT  C50  H502  single  0.970  0.020  1.090
 GOT  O29  H291  single  0.850  0.020  0.980
 GOT  O31  H311  single  0.850  0.020  0.980

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
 GOT  H101  C10  H102  106.56  3.000
 GOT  H101  C10  C09   108.76  3.000
 GOT  H102  C10  C09   109.63  3.000
 GOT  H101  C10  C11   109.35  3.000
 GOT  H102  C10  C11   109.28  3.000
 GOT  C09   C10  C11   113.06  3.000
 GOT  H112  C11  H111  106.15  3.000
 GOT  H112  C11  C12   109.38  3.000
 GOT  H111  C11  C12   109.21  3.000
 GOT  H112  C11  C10   109.13  3.000
 GOT  H111  C11  C10   109.31  3.000
 GOT  C12   C11  C10   113.40  3.000
 GOT  H122  C12  H121  106.01  3.000
 GOT  H122  C12  C13   109.11  3.000
 GOT  H121  C12  C13   109.59  3.000
 GOT  H122  C12  C11   109.29  3.000
 GOT  H121  C12  C11   109.34  3.000
 GOT  C13   C12  C11   113.24  3.000
 GOT  H011  C01  O32   110.42  3.000
 GOT  H011  C01  C21   107.56  3.000
 GOT  O32   C01  C21   110.42  3.000
 GOT  H011  C01  C02   106.07  3.000
 GOT  O32   C01  C02   106.83  3.000
 GOT  C21   C01  C02   115.44  3.000
 GOT  H021  C02  H022  107.87  3.000
 GOT  H021  C02  O03   111.61  3.000
 GOT  H022  C02  O03   106.59  3.000
 GOT  H021  C02  C01   108.91  3.000
 GOT  H022  C02  C01   109.36  3.000
 GOT  O03   C02  C01   112.38  3.000
 GOT  O05   C04  O03   123.46  3.000
 GOT  O05   C04  C06   125.18  3.000
 GOT  O03   C04  C06   111.36  3.000
 GOT  H062  C06  H061  105.92  3.000
 GOT  H062  C06  C07   111.35  3.000
 GOT  H061  C06  C07   109.68  3.000
 GOT  H062  C06  C04   109.66  3.000
 GOT  H061  C06  C04   105.89  3.000
 GOT  C07   C06  C04   113.90  3.000
 GOT  H071  C07  H072  106.36  3.000
 GOT  H071  C07  C08   108.59  3.000
 GOT  H072  C07  C08   109.94  3.000
 GOT  H071  C07  C06   109.42  3.000
 GOT  H072  C07  C06   110.18  3.000
 GOT  C08   C07  C06   112.17  3.000
 GOT  H081  C08  H082  106.30  3.000
 GOT  H081  C08  C09   109.60  3.000
 GOT  H082  C08  C09   109.10  3.000
 GOT  H081  C08  C07   110.09  3.000
 GOT  H082  C08  C07   108.80  3.000
 GOT  C09   C08  C07   112.73  3.000
 GOT  H092  C09  H091  106.45  3.000
 GOT  H092  C09  C08   109.48  3.000
 GOT  H091  C09  C08   109.19  3.000
 GOT  H092  C09  C10   109.71  3.000
 GOT  H091  C09  C10   108.60  3.000
 GOT  C08   C09  C10   113.18  3.000
 GOT  H131  C13  H132  105.97  3.000
 GOT  H131  C13  C14   109.35  3.000
 GOT  H132  C13  C14   109.24  3.000
 GOT  H131  C13  C12   109.52  3.000
 GOT  H132  C13  C12   109.08  3.000
 GOT  C14   C13  C12   113.40  3.000
 GOT  H142  C14  H141  105.99  3.000
 GOT  H142  C14  C15   109.24  3.000
 GOT  H141  C14  C15   109.47  3.000
 GOT  H142  C14  C13   109.31  3.000
 GOT  H141  C14  C13   109.35  3.000
 GOT  C15   C14  C13   113.22  3.000
 GOT  H151  C15  H152  105.97  3.000
 GOT  H151  C15  C16   109.34  3.000
 GOT  H152  C15  C16   109.27  3.000
 GOT  H151  C15  C14   109.44  3.000
 GOT  H152  C15  C14   109.18  3.000
 GOT  C16   C15  C14   113.37  3.000
 GOT  H161  C16  H162  105.97  3.000
 GOT  H161  C16  C17   109.30  3.000
 GOT  H162  C16  C17   109.40  3.000
 GOT  H161  C16  C15   109.33  3.000
 GOT  H162  C16  C15   109.34  3.000
 GOT  C17   C16  C15   113.25  3.000
 GOT  H171  C17  H172  105.96  3.000
 GOT  H171  C17  C18   109.37  3.000
 GOT  H172  C17  C18   109.28  3.000
 GOT  H171  C17  C16   109.39  3.000
 GOT  H172  C17  C16   109.25  3.000
 GOT  C18   C17  C16   113.33  3.000
 GOT  H182  C18  H181  105.94  3.000
 GOT  H182  C18  C19   109.26  3.000
 GOT  H181  C18  C19   109.29  3.000
 GOT  H182  C18  C17   109.35  3.000
 GOT  H181  C18  C17   109.38  3.000
 GOT  C19   C18  C17   113.36  3.000
 GOT  H191  C19  H192  106.00  3.000
 GOT  H191  C19  C20   109.62  3.000
 GOT  H192  C19  C20   109.57  3.000
 GOT  H191  C19  C18   109.29  3.000
 GOT  H192  C19  C18   109.27  3.000
 GOT  C20   C19  C18   112.86  3.000
 GOT  H201  C20  H202  107.62  3.000
 GOT  H201  C20  H203  107.56  3.000
 GOT  H202  C20  H203  107.49  3.000
 GOT  H201  C20  C19   111.67  3.000
 GOT  H202  C20  C19   111.12  3.000
 GOT  H203  C20  C19   111.17  3.000
 GOT  H211  C21  H212  107.32  3.000
 GOT  H211  C21  O22   110.86  3.000
 GOT  H212  C21  O22   111.82  3.000
 GOT  H211  C21  C01   109.52  3.000
 GOT  H212  C21  C01   108.28  3.000
 GOT  O22   C21  C01   108.99  3.000
 GOT  H271  C27  H272  107.05  3.000
 GOT  H271  C27  O26   106.06  3.000
 GOT  H272  C27  O26   111.46  3.000
 GOT  H271  C27  C28   109.45  3.000
 GOT  H272  C27  C28   110.00  3.000
 GOT  O26   C27  C28   112.59  3.000
 GOT  H281  C28  O29   111.21  3.000
 GOT  H281  C28  C30   107.61  3.000
 GOT  O29   C28  C30   108.54  3.000
 GOT  H281  C28  C27   106.61  3.000
 GOT  C30   C28  C27   109.65  3.000
 GOT  O29   C28  C27   113.08  3.000
 GOT  H301  C30  H302  106.92  3.000
 GOT  H301  C30  O31   111.62  3.000
 GOT  H302  C30  O31   111.52  3.000
 GOT  H301  C30  C28   109.38  3.000
 GOT  H302  C30  C28   108.19  3.000
 GOT  O31   C30  C28   109.13  3.000
 GOT  H351  C35  H352  105.38  3.000
 GOT  H351  C35  C36   110.16  3.000
 GOT  H352  C35  C36   110.70  3.000
 GOT  H351  C35  C33   107.32  3.000
 GOT  H352  C35  C33   108.96  3.000
 GOT  C36   C35  C33   113.92  3.000
 GOT  H361  C36  H362  106.45  3.000
 GOT  H361  C36  C37   109.46  3.000
 GOT  H362  C36  C37   109.46  3.000
 GOT  H361  C36  C35   109.78  3.000
 GOT  H362  C36  C35   109.91  3.000
 GOT  C37   C36  C35   111.65  3.000
 GOT  H371  C37  H372  105.96  3.000
 GOT  H371  C37  C38   109.35  3.000
 GOT  H372  C37  C38   109.21  3.000
 GOT  H371  C37  C36   109.36  3.000
 GOT  H372  C37  C36   109.57  3.000
 GOT  C38   C37  C36   113.13  3.000
 GOT  H381  C38  H382  106.02  3.000
 GOT  H381  C38  C39   109.53  3.000
 GOT  H382  C38  C39   109.43  3.000
 GOT  H381  C38  C37   109.40  3.000
 GOT  H382  C38  C37   109.34  3.000
 GOT  C39   C38  C37   112.89  3.000
 GOT  H391  C39  H392  105.89  3.000
 GOT  H391  C39  C40   109.21  3.000
 GOT  H392  C39  C40   109.24  3.000
 GOT  H391  C39  C38   109.19  3.000
 GOT  H392  C39  C38   109.41  3.000
 GOT  C40   C39  C38   113.62  3.000
 GOT  H401  C40  H402  106.07  3.000
 GOT  H401  C40  C41   109.71  3.000
 GOT  H402  C40  C41   109.10  3.000
 GOT  H401  C40  C39   109.53  3.000
 GOT  H402  C40  C39   109.50  3.000
 GOT  C41   C40  C39   112.72  3.000
 GOT  H411  C41  H412  105.87  3.000
 GOT  H411  C41  C42   110.44  3.000
 GOT  H412  C41  C42   109.36  3.000
 GOT  H411  C41  C40   108.70  3.000
 GOT  H412  C41  C40   109.45  3.000
 GOT  C42   C41  C40   112.79  3.000
 GOT  H421  C42  C44   114.76  3.000
 GOT  H421  C42  C43   115.06  3.000
 GOT  C44   C42  C43    60.00  3.000
 GOT  H421  C42  C41   113.32  3.000
 GOT  C43   C42  C41   120.87  3.000
 GOT  C44   C42  C41   122.86  3.000
 GOT  H432  C43  H431  113.96  3.000
 GOT  H432  C43  C44   119.33  3.000
 GOT  H431  C43  C44   117.15  3.000
 GOT  H432  C43  C42   119.06  3.000
 GOT  H431  C43  C42   117.09  3.000
 GOT  C44   C43  C42    60.00  3.000
 GOT  H441  C44  C45   113.49  3.000
 GOT  H441  C44  C43   115.38  3.000
 GOT  C45   C44  C43   120.28  3.000
 GOT  H441  C44  C42   114.86  3.000
 GOT  C43   C44  C42    60.00  3.000
 GOT  C45   C44  C42   122.77  3.000
 GOT  H452  C45  H451  106.05  3.000
 GOT  H452  C45  C46   108.70  3.000
 GOT  H451  C45  C46   109.30  3.000
 GOT  H452  C45  C44   110.11  3.000
 GOT  H451  C45  C44   109.89  3.000
 GOT  C46   C45  C44   112.57  3.000
 GOT  H462  C46  H461  106.05  3.000
 GOT  H462  C46  C47   109.49  3.000
 GOT  H461  C46  C47   109.48  3.000
 GOT  H462  C46  C45   109.53  3.000
 GOT  H461  C46  C45   109.27  3.000
 GOT  C47   C46  C45   112.80  3.000
 GOT  H472  C47  H471  105.86  3.000
 GOT  H472  C47  C48   109.32  3.000
 GOT  H471  C47  C48   109.30  3.000
 GOT  H472  C47  C46   109.08  3.000
 GOT  H471  C47  C46   109.45  3.000
 GOT  C48   C47  C46   113.54  3.000
 GOT  H482  C48  H481  105.92  3.000
 GOT  H482  C48  C49   109.29  3.000
 GOT  H481  C48  C49   109.27  3.000
 GOT  H482  C48  C47   109.43  3.000
 GOT  H481  C48  C47   109.44  3.000
 GOT  C49   C48  C47   113.23  3.000
 GOT  H492  C49  H491  105.95  3.000
 GOT  H492  C49  C50   109.63  3.000
 GOT  H491  C49  C50   109.62  3.000
 GOT  H492  C49  C48   109.17  3.000
 GOT  H491  C49  C48   109.32  3.000
 GOT  C50   C49  C48   112.91  3.000
 GOT  H502  C50  H501  107.60  3.000
 GOT  H502  C50  H503  107.63  3.000
 GOT  H501  C50  H503  107.45  3.000
 GOT  H502  C50  C49   111.68  3.000
 GOT  H501  C50  C49   111.15  3.000
 GOT  H503  C50  C49   111.12  3.000
 GOT  C04   O03  C02   118.97  3.000
 GOT  P23   O22  C21   121.78  3.000
 GOT  P23   O26  C27   120.40  3.000
 GOT  H291  O29  C28   107.72  3.000
 GOT  H311  O31  C30   107.92  3.000
 GOT  C33   O32  C01   119.35  3.000
 GOT  O26   P23  O25   110.11  3.000
 GOT  O25   P23  O24   120.12  3.000
 GOT  O26   P23  O24   109.34  3.000
 GOT  O25   P23  O22   111.57  3.000
 GOT  O26   P23  O22    98.25  3.000
 GOT  O24   P23  O22   105.16  3.000
 GOT  O34   C33  O32   123.57  3.000
 GOT  O32   C33  C35   111.18  3.000
 GOT  O34   C33  C35   125.25  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
 GOT  Var_01  C43   C44  C42  C41   109.42  30.0  1
 GOT  Var_02  C45   C44  C43  C42   112.75  30.0  1
 GOT  Var_03  C44   C42  C41  C40  -151.95  30.0  3
 GOT  Var_04  C46   C45  C44  C42   158.98  30.0  2
 GOT  Var_05  C42   C41  C40  C39  -179.81  30.0  3
 GOT  Var_06  C47   C46  C45  C44  -177.80  30.0  3
 GOT  Var_07  C07   C08  C09  C10   175.44  30.0  1
 GOT  Var_08  C13   C12  C11  C10   176.19  30.0  3
 GOT  Var_09  C08   C09  C10  C11   177.89  30.0  2
 GOT  Var_10  C14   C13  C12  C11   179.55  30.0  3
 GOT  Var_11  C09   C10  C11  C12  -179.98  30.0  1
 GOT  Var_12  C15   C14  C13  C12   177.34  30.0  1
 GOT  Var_13  O34   C33  O32  C01     2.03  30.0  1
 GOT  Var_14  C06   C04  O03  C02   168.32  30.0  3
 GOT  Var_15  C08   C07  C06  C04   165.69  30.0  3
 GOT  Var_16  C09   C08  C07  C06  -177.93  30.0  1
 GOT  Var_17  O03   C04  C06  C07   164.45  30.0  1
 GOT  Var_18  C16   C15  C14  C13   179.63  30.0  3
 GOT  Var_19  C17   C16  C15  C14   178.72  30.0  1
 GOT  Var_20  C18   C17  C16  C15   179.85  30.0  3
 GOT  Var_21  C19   C18  C17  C16   179.25  30.0  1
 GOT  Var_22  C20   C19  C18  C17   179.89  30.0  3
 GOT  Var_23  O24   P23  O22  C21   172.56  30.0  1
 GOT  Var_24  C37   C36  C35  C33  -178.93  30.0  2
 GOT  Var_25  C38   C37  C36  C35  -179.03  30.0  3
 GOT  Var_26  C39   C38  C37  C36  -178.87  30.0  1
 GOT  Var_27  C40   C39  C38  C37  -179.74  30.0  3
 GOT  Var_28  C41   C40  C39  C38  -178.26  30.0  3
 GOT  Var_29  C48   C47  C46  C45  -179.05  30.0  1
 GOT  Var_30  C49   C48  C47  C46  -178.39  30.0  2
 GOT  Var_31  C50   C49  C48  C47  -179.70  30.0  2
 GOT  Var_32  H022  C02  O03  C04   140.45  30.0  1
 GOT  Var_33  H203  C20  C19  C18   -61.15  30.0  3
 GOT  Var_34  H503  C50  C49  C48   -58.91  30.0  3
 GOT  Var_35  H272  C27  O26  P23   -39.75  30.0  3
 GOT  Var_36  H212  C21  O22  P23    65.90  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
 GOT  chir_01  C01  C21  O32  C02  positiv
 GOT  chir_02  C28  O29  C30  C27  positiv
 GOT  chir_03  C42  C41  C44  C43  both
 GOT  chir_04  C44  C45  C42  C43  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
 GOT  plan-1  C35  0.020
 GOT  plan-1  O32  0.020
 GOT  plan-1  O34  0.020
 GOT  plan-1  C33  0.020
 GOT  plan-2  C04  0.020
 GOT  plan-2  C06  0.020
 GOT  plan-2  O03  0.020
 GOT  plan-2  O05  0.020

