# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug 10 05:15:22 2021
#   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  125  50  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.409  48.6579  11.7236  25.9478
 GOT  C11   C  CH2   0  -0.411  48.8179  13.0462  26.6873
 GOT  C12   C  CH2   0  -0.412  50.2616  13.3691  27.0486
 GOT  C01   C  CH1   0  -0.034  40.7488  12.7870  22.5528
 GOT  C02   C  CH2   0  -0.210  41.4511  11.4306  22.4319
 GOT  C04   C  C     0   0.613  43.4960  10.5077  23.2069
 GOT  C06   C  CH2   0  -0.601  44.8005  10.9183  23.8317
 GOT  C07   C  CH2   0  -0.425  45.6147   9.7744  24.4214
 GOT  C08   C  CH2   0  -0.429  47.0571  10.1810  24.7149
 GOT  C09   C  CH2   0  -0.423  47.2044  11.3878  25.6345
 GOT  C13   C  CH2   0  -0.423  50.4399  14.7645  27.6361
 GOT  C14   C  CH2   0  -0.427  51.8777  15.0462  28.0562
 GOT  C15   C  CH2   0  -0.416  52.1376  16.4798  28.5129
 GOT  C16   C  CH2   0  -0.426  52.0585  17.5034  27.3867
 GOT  C17   C  CH2   0  -0.402  52.4320  18.9172  27.8110
 GOT  C18   C  CH2   0  -0.413  52.3332  19.9186  26.6676
 GOT  C19   C  CH2   0  -0.418  52.7694  21.3279  27.0453
 GOT  C20   C  CH3   0  -0.661  52.6588  22.3094  25.8867
 GOT  C21   C  CH2   0  -0.231  39.8092  13.0507  21.3813
 GOT  C27   C  CH2   0  -0.184  35.4099  10.5227  21.9261
 GOT  C28   C  CH1   0  -0.028  34.9045   9.4826  20.9411
 GOT  C30   C  CH2   0  -0.153  33.5100   9.0486  21.3451
 GOT  C35   C  CH2   0  -0.586  43.8126  14.7778  22.7070
 GOT  C36   C  CH2   0  -0.434  45.0952  14.9881  21.9175
 GOT  C37   C  CH2   0  -0.420  45.0475  16.1501  20.9334
 GOT  C38   C  CH2   0  -0.431  46.3624  16.3039  20.1744
 GOT  C39   C  CH2   0  -0.420  46.5489  17.6528  19.4847
 GOT  C40   C  CH2   0  -0.427  46.6362  18.8165  20.4711
 GOT  C41   C  CH2   0  -0.442  47.2846  20.0699  19.8897
 GOT  C42   C  CH1   0  -0.232  47.4105  21.1729  20.9126
 GOT  C43   C  CH2   0  -0.495  48.5254  22.1770  20.8579
 GOT  C44   C  CH1   0  -0.221  48.4887  21.1586  21.9611
 GOT  C45   C  CH2   0  -0.442  49.5189  20.0585  22.0349
 GOT  C46   C  CH2   0  -0.418  50.7312  20.4284  22.8838
 GOT  C47   C  CH2   0  -0.426  51.8183  19.3562  22.8952
 GOT  C48   C  CH2   0  -0.419  51.3633  18.0070  23.4402
 GOT  C49   C  CH2   0  -0.419  52.4828  16.9759  23.5119
 GOT  C50   C  CH3   0  -0.672  51.9978  15.6112  23.9809
 GOT  O03   O  O2    0  -0.465  42.6174  11.5083  23.2436
 GOT  O05   O  O     0  -0.442  43.2650   9.4470  22.6863
 GOT  O22   O  O2    0  -0.576  38.8150  12.0221  21.3561
 GOT  O24   O  O     0  -0.697  36.6399  13.4666  21.2525
 GOT  O25   O  OH1   0  -0.740  37.4336  12.3743  23.4560
 GOT  O26   O  O2    0  -0.584  36.7525  10.8640  21.5503
 GOT  O29   O  OH1   0  -0.665  34.8511   9.9941  19.6323
 GOT  O31   O  OH1   0  -0.668  33.1025   7.9914  20.5127
 GOT  O32   O  O2    0  -0.473  41.6598  13.8667  22.7456
 GOT  O34   O  O     0  -0.436  42.8628  13.4998  20.8926
 GOT  P23   P  P     0   1.461  37.3294  12.3126  21.8609
 GOT  H102  H  HCH2  0   0.209  49.1034  10.9134  26.5350
 GOT  H101  H  HCH2  0   0.206  49.2290  11.7675  25.0136
 GOT  H111  H  HCH2  0   0.205  48.4136  13.8512  26.0633
 GOT  H112  H  HCH2  0   0.208  48.2078  13.0364  27.5971
 GOT  H121  H  HCH2  0   0.207  50.6384  12.6223  27.7561
 GOT  H122  H  HCH2  0   0.207  50.8900  13.2814  26.1548
 GOT  H011  H  HCH1  0   0.279  40.1633  12.7966  23.4737
 GOT  H022  H  HCH2  0   0.272  40.7780  10.6488  22.7878
 GOT  H021  H  HCH2  0   0.254  41.7246  11.2019  21.4002
 GOT  H061  H  HCH2  0   0.276  45.3717  11.4041  23.0293
 GOT  H062  H  HCH2  0   0.271  44.6161  11.6948  24.5747
 GOT  H072  H  HCH2  0   0.230  45.1316   9.4237  25.3376
 GOT  H071  H  HCH2  0   0.237  45.6219   8.9302  23.7293
 GOT  H082  H  HCH2  0   0.225  47.5791   9.3250  25.1525
 GOT  H081  H  HCH2  0   0.214  47.5648  10.3943  23.7676
 GOT  H091  H  HCH2  0   0.212  46.7376  12.2630  25.1716
 GOT  H092  H  HCH2  0   0.212  46.6599  11.2117  26.5688
 GOT  H132  H  HCH2  0   0.209  50.1102  15.4996  26.8943
 GOT  H131  H  HCH2  0   0.212  49.7765  14.8898  28.4990
 GOT  H141  H  HCH2  0   0.205  52.5482  14.8131  27.2205
 GOT  H142  H  HCH2  0   0.219  52.1512  14.3547  28.8594
 GOT  H152  H  HCH2  0   0.214  53.1333  16.5312  28.9651
 GOT  H151  H  HCH2  0   0.206  51.4315  16.7482  29.3067
 GOT  H162  H  HCH2  0   0.208  51.0513  17.5149  26.9581
 GOT  H161  H  HCH2  0   0.213  52.7249  17.1889  26.5751
 GOT  H172  H  HCH2  0   0.204  53.4532  18.9175  28.2086
 GOT  H171  H  HCH2  0   0.206  51.7866  19.2386  28.6362
 GOT  H181  H  HCH2  0   0.206  51.3026  19.9464  26.2952
 GOT  H182  H  HCH2  0   0.210  52.9399  19.5667  25.8248
 GOT  H192  H  HCH2  0   0.209  53.8023  21.3016  27.4063
 GOT  H191  H  HCH2  0   0.209  52.1648  21.6822  27.8863
 GOT  H203  H  HCH3  0   0.225  52.9876  23.3092  26.1727
 GOT  H202  H  HCH3  0   0.215  53.2698  21.9899  25.0398
 GOT  H201  H  HCH3  0   0.216  51.6292  22.3877  25.5324
 GOT  H212  H  HCH2  0   0.272  40.3331  13.0064  20.4280
 GOT  H211  H  HCH2  0   0.270  39.3644  14.0446  21.4766
 GOT  H272  H  HCH2  0   0.240  34.7618  11.4042  21.9054
 GOT  H271  H  HCH2  0   0.248  35.4168  10.1223  22.9416
 GOT  H281  H  HCH1  0   0.224  35.5688   8.6073  20.9979
 GOT  H302  H  HCH2  0   0.202  32.8313   9.9093  21.2739
 GOT  H301  H  HCH2  0   0.204  33.5360   8.7483  22.4002
 GOT  H352  H  HCH2  0   0.281  44.0231  14.2297  23.6308
 GOT  H351  H  HCH2  0   0.278  43.3882  15.7324  23.0336
 GOT  H362  H  HCH2  0   0.226  45.3689  14.0641  21.4010
 GOT  H361  H  HCH2  0   0.234  45.9006  15.1786  22.6316
 GOT  H372  H  HCH2  0   0.220  44.8294  17.0642  21.4934
 GOT  H371  H  HCH2  0   0.220  44.2238  16.0237  20.2244
 GOT  H382  H  HCH2  0   0.206  47.1944  16.1647  20.8750
 GOT  H381  H  HCH2  0   0.222  46.4496  15.4971  19.4405
 GOT  H392  H  HCH2  0   0.216  47.4735  17.6150  18.8997
 GOT  H391  H  HCH2  0   0.212  45.7428  17.8263  18.7641
 GOT  H402  H  HCH2  0   0.214  45.6416  19.0701  20.8501
 GOT  H401  H  HCH2  0   0.218  47.2128  18.4946  21.3444
 GOT  H412  H  HCH2  0   0.212  48.2669  19.8135  19.4822
 GOT  H411  H  HCH2  0   0.222  46.6965  20.4289  19.0380
 GOT  H421  H  HCH1  0   0.237  46.4534  21.5592  21.2534
 GOT  H431  H  HCH2  0   0.233  49.2773  22.0390  20.0883
 GOT  H432  H  HCH2  0   0.242  48.3115  23.2139  21.0861
 GOT  H441  H  HCH1  0   0.235  48.1818  21.5334  22.9342
 GOT  H451  H  HCH2  0   0.211  49.8592  19.7893  21.0302
 GOT  H452  H  HCH2  0   0.223  49.0507  19.1586  22.4436
 GOT  H461  H  HCH2  0   0.210  50.4096  20.6313  23.9117
 GOT  H462  H  HCH2  0   0.217  51.1571  21.3663  22.5133
 GOT  H471  H  HCH2  0   0.218  52.6628  19.7146  23.4931
 GOT  H472  H  HCH2  0   0.207  52.2041  19.2231  21.8779
 GOT  H481  H  HCH2  0   0.212  50.5545  17.6073  22.8200
 GOT  H482  H  HCH2  0   0.209  50.9370  18.1448  24.4405
 GOT  H491  H  HCH2  0   0.209  53.2681  17.3405  24.1827
 GOT  H492  H  HCH2  0   0.212  52.9499  16.8788  22.5266
 GOT  H503  H  HCH3  0   0.224  52.8126  14.8884  24.0396
 GOT  H501  H  HCH3  0   0.225  51.5432  15.6711  24.9718
 GOT  H502  H  HCH3  0   0.217  51.2447  15.2061  23.3021
 GOT  H1    H  HOH1  0   0.503  37.0330  13.1623  23.8466
 GOT  H291  H  HOH1  0   0.453  35.7477  10.1849  19.3395
 GOT  H311  H  HOH1  0   0.457  32.2154   7.7314  20.7763
 GOT  C33   C  C     0   0.608  42.7546  13.9906  21.9855

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  1.406  0.020  1.406
 GOT  O29  C28   single  1.406  0.020  1.406
 GOT  O24  P23   double  1.476  0.020  1.476
 GOT  C30  C28   single  1.515  0.020  1.515
 GOT  C28  C27   single  1.519  0.020  1.519
 GOT  O34  C33   double  1.203  0.020  1.203
 GOT  P23  O26   single  1.590  0.020  1.590
 GOT  P23  O25   single  1.600  0.020  1.600
 GOT  P23  O22   single  1.596  0.020  1.596
 GOT  O26  C27   single  1.435  0.020  1.435
 GOT  O22  C21   single  1.431  0.020  1.431
 GOT  C21  C01   single  1.525  0.020  1.525
 GOT  C38  C37   single  1.526  0.020  1.526
 GOT  C38  C39   single  1.526  0.020  1.526
 GOT  C36  C37   single  1.523  0.020  1.523
 GOT  C36  C35   single  1.521  0.020  1.521
 GOT  C33  O32   single  1.339  0.020  1.339
 GOT  C33  C35   single  1.503  0.020  1.503
 GOT  C50  C49   single  1.522  0.020  1.522
 GOT  C49  C48   single  1.524  0.020  1.524
 GOT  O32  C01   single  1.426  0.020  1.426
 GOT  C39  C40   single  1.528  0.020  1.528
 GOT  C01  C02   single  1.532  0.020  1.532
 GOT  C48  C47   single  1.525  0.020  1.525
 GOT  C40  C41   single  1.526  0.020  1.526
 GOT  C47  C46   single  1.527  0.020  1.527
 GOT  C02  O03   single  1.423  0.020  1.423
 GOT  C41  C42   single  1.510  0.020  1.510
 GOT  C45  C46   single  1.525  0.020  1.525
 GOT  C45  C44   single  1.509  0.020  1.509
 GOT  O03  C04   single  1.332  0.020  1.332
 GOT  C42  C44   single  1.504  0.020  1.504
 GOT  C42  C43   single  1.501  0.020  1.501
 GOT  C44  C43   single  1.502  0.020  1.502
 GOT  C20  C19   single  1.522  0.020  1.522
 GOT  C04  C06   single  1.503  0.020  1.503
 GOT  C04  O05   double  1.204  0.020  1.204
 GOT  C06  C07   single  1.523  0.020  1.523
 GOT  C18  C19   single  1.523  0.020  1.523
 GOT  C18  C17   single  1.523  0.020  1.523
 GOT  C08  C07   single  1.527  0.020  1.527
 GOT  C08  C09   single  1.524  0.020  1.524
 GOT  C16  C17   single  1.523  0.020  1.523
 GOT  C16  C15   single  1.524  0.020  1.524
 GOT  C09  C10   single  1.524  0.020  1.524
 GOT  C10  C11   single  1.524  0.020  1.524
 GOT  C11  C12   single  1.523  0.020  1.523
 GOT  C12  C13   single  1.524  0.020  1.524
 GOT  C14  C15   single  1.527  0.020  1.527
 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  O25  H1    single  0.850  0.020  0.980
 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  105.94  3.000
 GOT  H101  C10  C09   109.30  3.000
 GOT  H102  C10  C09   109.58  3.000
 GOT  H101  C10  C11   108.92  3.000
 GOT  H102  C10  C11   109.83  3.000
 GOT  C09   C10  C11   113.02  3.000
 GOT  H112  C11  H111  105.90  3.000
 GOT  H112  C11  C12   109.44  3.000
 GOT  H111  C11  C12   109.22  3.000
 GOT  H112  C11  C10   109.68  3.000
 GOT  H111  C11  C10   108.82  3.000
 GOT  C12   C11  C10   113.50  3.000
 GOT  H122  C12  H121  105.95  3.000
 GOT  H122  C12  C13   108.69  3.000
 GOT  H121  C12  C13   109.56  3.000
 GOT  H122  C12  C11   109.45  3.000
 GOT  H121  C12  C11   109.56  3.000
 GOT  C13   C12  C11   113.35  3.000
 GOT  H011  C01  O32   102.83  3.000
 GOT  H011  C01  C21   108.44  3.000
 GOT  O32   C01  C21   111.51  3.000
 GOT  H011  C01  C02   108.68  3.000
 GOT  O32   C01  C02   112.84  3.000
 GOT  C21   C01  C02   112.02  3.000
 GOT  H021  C02  H022  108.22  3.000
 GOT  H021  C02  O03   110.19  3.000
 GOT  H022  C02  O03   111.01  3.000
 GOT  H021  C02  C01   112.02  3.000
 GOT  H022  C02  C01   109.01  3.000
 GOT  O03   C02  C01   106.40  3.000
 GOT  O05   C04  O03   123.17  3.000
 GOT  O05   C04  C06   125.93  3.000
 GOT  O03   C04  C06   110.84  3.000
 GOT  H062  C06  H061  105.71  3.000
 GOT  H062  C06  C07   111.19  3.000
 GOT  H061  C06  C07   109.70  3.000
 GOT  H062  C06  C04   109.32  3.000
 GOT  H061  C06  C04   105.57  3.000
 GOT  C07   C06  C04   114.81  3.000
 GOT  H071  C07  H072  106.62  3.000
 GOT  H071  C07  C08   108.75  3.000
 GOT  H072  C07  C08   109.98  3.000
 GOT  H071  C07  C06   109.81  3.000
 GOT  H072  C07  C06   109.21  3.000
 GOT  C08   C07  C06   112.30  3.000
 GOT  H081  C08  H082  106.09  3.000
 GOT  H081  C08  C09   108.82  3.000
 GOT  H082  C08  C09   109.39  3.000
 GOT  H081  C08  C07   108.87  3.000
 GOT  H082  C08  C07   108.62  3.000
 GOT  C09   C08  C07   114.71  3.000
 GOT  H092  C09  H091  106.09  3.000
 GOT  H092  C09  C08   109.83  3.000
 GOT  H091  C09  C08   109.67  3.000
 GOT  H092  C09  C10   109.51  3.000
 GOT  H091  C09  C10   108.51  3.000
 GOT  C08   C09  C10   112.99  3.000
 GOT  H131  C13  H132  105.93  3.000
 GOT  H131  C13  C14   109.45  3.000
 GOT  H132  C13  C14   110.28  3.000
 GOT  H131  C13  C12   109.72  3.000
 GOT  H132  C13  C12   108.55  3.000
 GOT  C14   C13  C12   112.69  3.000
 GOT  H142  C14  H141  105.80  3.000
 GOT  H142  C14  C15   109.34  3.000
 GOT  H141  C14  C15   108.87  3.000
 GOT  H142  C14  C13   108.74  3.000
 GOT  H141  C14  C13   109.12  3.000
 GOT  C15   C14  C13   114.62  3.000
 GOT  H151  C15  H152  105.98  3.000
 GOT  H151  C15  C16   109.72  3.000
 GOT  H152  C15  C16   108.72  3.000
 GOT  H151  C15  C14   109.69  3.000
 GOT  H152  C15  C14   108.81  3.000
 GOT  C16   C15  C14   113.63  3.000
 GOT  H161  C16  H162  105.81  3.000
 GOT  H161  C16  C17   108.88  3.000
 GOT  H162  C16  C17   108.97  3.000
 GOT  H161  C16  C15   108.84  3.000
 GOT  H162  C16  C15   110.13  3.000
 GOT  C17   C16  C15   113.89  3.000
 GOT  H171  C17  H172  105.99  3.000
 GOT  H171  C17  C18   109.53  3.000
 GOT  H172  C17  C18   109.43  3.000
 GOT  H171  C17  C16   109.74  3.000
 GOT  H172  C17  C16   109.27  3.000
 GOT  C18   C17  C16   112.67  3.000
 GOT  H182  C18  H181  105.50  3.000
 GOT  H182  C18  C19   109.22  3.000
 GOT  H181  C18  C19   109.27  3.000
 GOT  H182  C18  C17   109.27  3.000
 GOT  H181  C18  C17   109.44  3.000
 GOT  C19   C18  C17   113.81  3.000
 GOT  H191  C19  H192  106.00  3.000
 GOT  H191  C19  C20   109.63  3.000
 GOT  H192  C19  C20   109.58  3.000
 GOT  H191  C19  C18   109.38  3.000
 GOT  H192  C19  C18   109.26  3.000
 GOT  C20   C19  C18   112.77  3.000
 GOT  H201  C20  H202  107.28  3.000
 GOT  H201  C20  H203  107.68  3.000
 GOT  H202  C20  H203  107.63  3.000
 GOT  H201  C20  C19   111.21  3.000
 GOT  H202  C20  C19   111.16  3.000
 GOT  H203  C20  C19   111.68  3.000
 GOT  H211  C21  H212  108.02  3.000
 GOT  H211  C21  O22   111.87  3.000
 GOT  H212  C21  O22   106.84  3.000
 GOT  H211  C21  C01   109.94  3.000
 GOT  H212  C21  C01   111.66  3.000
 GOT  O22   C21  C01   108.51  3.000
 GOT  H271  C27  H272  108.47  3.000
 GOT  H271  C27  O26   108.96  3.000
 GOT  H272  C27  O26   110.95  3.000
 GOT  H271  C27  C28   110.74  3.000
 GOT  H272  C27  C28   110.02  3.000
 GOT  O26   C27  C28   107.71  3.000
 GOT  H281  C28  O29   111.12  3.000
 GOT  H281  C28  C30   108.30  3.000
 GOT  O29   C28  C30   108.50  3.000
 GOT  H281  C28  C27   108.08  3.000
 GOT  C30   C28  C27   109.23  3.000
 GOT  O29   C28  C27   111.53  3.000
 GOT  H301  C30  H302  106.94  3.000
 GOT  H301  C30  O31   111.74  3.000
 GOT  H302  C30  O31   111.83  3.000
 GOT  H301  C30  C28   108.23  3.000
 GOT  H302  C30  C28   109.09  3.000
 GOT  O31   C30  C28   108.92  3.000
 GOT  H351  C35  H352  105.04  3.000
 GOT  H351  C35  C36   111.18  3.000
 GOT  H352  C35  C36   110.19  3.000
 GOT  H351  C35  C33   109.09  3.000
 GOT  H352  C35  C33   106.15  3.000
 GOT  C36   C35  C33   114.63  3.000
 GOT  H361  C36  H362  105.75  3.000
 GOT  H361  C36  C37   108.19  3.000
 GOT  H362  C36  C37   110.32  3.000
 GOT  H361  C36  C35   107.84  3.000
 GOT  H362  C36  C35   109.85  3.000
 GOT  C37   C36  C35   114.48  3.000
 GOT  H371  C37  H372  106.15  3.000
 GOT  H371  C37  C38   109.76  3.000
 GOT  H372  C37  C38   110.01  3.000
 GOT  H371  C37  C36   110.74  3.000
 GOT  H372  C37  C36   108.24  3.000
 GOT  C38   C37  C36   111.79  3.000
 GOT  H381  C38  H382  105.93  3.000
 GOT  H381  C38  C39   109.81  3.000
 GOT  H382  C38  C39   107.95  3.000
 GOT  H381  C38  C37   109.14  3.000
 GOT  H382  C38  C37   108.86  3.000
 GOT  C39   C38  C37   114.78  3.000
 GOT  H391  C39  H392  105.99  3.000
 GOT  H391  C39  C40   110.26  3.000
 GOT  H392  C39  C40   108.84  3.000
 GOT  H391  C39  C38   110.33  3.000
 GOT  H392  C39  C38   108.31  3.000
 GOT  C40   C39  C38   112.85  3.000
 GOT  H401  C40  H402  105.70  3.000
 GOT  H401  C40  C41   108.76  3.000
 GOT  H402  C40  C41   109.14  3.000
 GOT  H401  C40  C39   108.73  3.000
 GOT  H402  C40  C39   110.37  3.000
 GOT  C41   C40  C39   113.82  3.000
 GOT  H411  C41  H412  105.62  3.000
 GOT  H411  C41  C42   109.40  3.000
 GOT  H412  C41  C42   110.41  3.000
 GOT  H411  C41  C40   109.71  3.000
 GOT  H412  C41  C40   109.33  3.000
 GOT  C42   C41  C40   112.18  3.000
 GOT  H421  C42  C44   114.59  3.000
 GOT  H421  C42  C43   115.32  3.000
 GOT  C44   C42  C43    59.96  3.000
 GOT  H421  C42  C41   113.49  3.000
 GOT  C43   C42  C41   121.73  3.000
 GOT  C44   C42  C41   121.68  3.000
 GOT  H432  C43  H431  114.09  3.000
 GOT  H432  C43  C44   119.32  3.000
 GOT  H431  C43  C44   116.86  3.000
 GOT  H432  C43  C42   119.07  3.000
 GOT  H431  C43  C42   117.09  3.000
 GOT  C44   C43  C42    60.11  3.000
 GOT  H441  C44  C45   113.60  3.000
 GOT  H441  C44  C43   115.51  3.000
 GOT  C45   C44  C43   120.90  3.000
 GOT  H441  C44  C42   114.73  3.000
 GOT  C43   C44  C42    59.93  3.000
 GOT  C45   C44  C42   122.04  3.000
 GOT  H452  C45  H451  105.89  3.000
 GOT  H452  C45  C46   109.37  3.000
 GOT  H451  C45  C46   108.87  3.000
 GOT  H452  C45  C44   109.01  3.000
 GOT  H451  C45  C44   110.29  3.000
 GOT  C46   C45  C44   113.14  3.000
 GOT  H462  C46  H461  105.84  3.000
 GOT  H462  C46  C47   109.10  3.000
 GOT  H461  C46  C47   109.39  3.000
 GOT  H462  C46  C45   109.18  3.000
 GOT  H461  C46  C45   109.49  3.000
 GOT  C47   C46  C45   113.56  3.000
 GOT  H472  C47  H471  105.97  3.000
 GOT  H472  C47  C48   109.23  3.000
 GOT  H471  C47  C48   108.94  3.000
 GOT  H472  C47  C46   109.20  3.000
 GOT  H471  C47  C46   108.86  3.000
 GOT  C48   C47  C46   114.30  3.000
 GOT  H482  C48  H481  106.00  3.000
 GOT  H482  C48  C49   109.14  3.000
 GOT  H481  C48  C49   108.81  3.000
 GOT  H482  C48  C47   109.33  3.000
 GOT  H481  C48  C47   109.94  3.000
 GOT  C49   C48  C47   113.35  3.000
 GOT  H492  C49  H491  105.96  3.000
 GOT  H492  C49  C50   109.49  3.000
 GOT  H491  C49  C50   109.77  3.000
 GOT  H492  C49  C48   109.34  3.000
 GOT  H491  C49  C48   109.29  3.000
 GOT  C50   C49  C48   112.77  3.000
 GOT  H502  C50  H501  107.30  3.000
 GOT  H502  C50  H503  107.63  3.000
 GOT  H501  C50  H503  107.37  3.000
 GOT  H502  C50  C49   111.16  3.000
 GOT  H501  C50  C49   111.28  3.000
 GOT  H503  C50  C49   111.88  3.000
 GOT  C04   O03  C02   118.94  3.000
 GOT  P23   O22  C21   120.70  3.000
 GOT  H1    O25  P23   114.05  3.000
 GOT  P23   O26  C27   120.32  3.000
 GOT  H291  O29  C28   108.66  3.000
 GOT  H311  O31  C30   107.97  3.000
 GOT  C33   O32  C01   121.06  3.000
 GOT  O26   P23  O25   104.69  3.000
 GOT  O25   P23  O24   114.29  3.000
 GOT  O26   P23  O24   117.54  3.000
 GOT  O25   P23  O22   105.18  3.000
 GOT  O26   P23  O22    96.32  3.000
 GOT  O24   P23  O22   116.55  3.000
 GOT  O34   C33  O32   123.48  3.000
 GOT  O32   C33  C35   110.58  3.000
 GOT  O34   C33  C35   125.91  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   110.92  30.0  1
 GOT  Var_02  C45   C44  C43  C42   111.58  30.0  1
 GOT  Var_03  C44   C42  C41  C40    77.76  30.0  3
 GOT  Var_04  C46   C45  C44  C42   163.36  30.0  1
 GOT  Var_05  C42   C41  C40  C39  -177.32  30.0  3
 GOT  Var_06  C47   C46  C45  C44  -176.45  30.0  3
 GOT  Var_07  C07   C08  C09  C10   177.59  30.0  1
 GOT  Var_08  C13   C12  C11  C10   173.06  30.0  3
 GOT  Var_09  C08   C09  C10  C11   171.23  30.0  2
 GOT  Var_10  C14   C13  C12  C11   177.15  30.0  3
 GOT  Var_11  C09   C10  C11  C12   177.99  30.0  1
 GOT  Var_12  C15   C14  C13  C12   173.83  30.0  1
 GOT  Var_13  O34   C33  O32  C01    22.72  30.0  3
 GOT  Var_14  C06   C04  O03  C02   165.23  30.0  3
 GOT  Var_15  C08   C07  C06  C04   165.44  30.0  3
 GOT  Var_16  C09   C08  C07  C06    56.17  30.0  1
 GOT  Var_17  O03   C04  C06  C07   153.16  30.0  2
 GOT  Var_18  C16   C15  C14  C13   -69.22  30.0  3
 GOT  Var_19  C17   C16  C15  C14  -175.09  30.0  1
 GOT  Var_20  C18   C17  C16  C15  -179.56  30.0  3
 GOT  Var_21  C19   C18  C17  C16  -177.05  30.0  1
 GOT  Var_22  C20   C19  C18  C17  -179.89  30.0  3
 GOT  Var_23  O24   P23  O22  C21    53.42  30.0  1
 GOT  Var_24  C37   C36  C35  C33    82.68  30.0  2
 GOT  Var_25  C38   C37  C36  C35  -179.91  30.0  3
 GOT  Var_26  C39   C38  C37  C36  -163.06  30.0  2
 GOT  Var_27  C40   C39  C38  C37    64.68  30.0  3
 GOT  Var_28  C41   C40  C39  C38   160.15  30.0  3
 GOT  Var_29  C48   C47  C46  C45   -60.03  30.0  1
 GOT  Var_30  C49   C48  C47  C46  -176.89  30.0  1
 GOT  Var_31  C50   C49  C48  C47  -176.66  30.0  1
 GOT  Var_32  H022  C02  O03  C04    68.77  30.0  2
 GOT  Var_33  H203  C20  C19  C18  -179.25  30.0  3
 GOT  Var_34  H503  C50  C49  C48  -179.24  30.0  3
 GOT  Var_35  H272  C27  O26  P23    30.33  30.0  3
 GOT  Var_36  H212  C21  O22  P23  -135.26  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
 GOT  chir_01  C01  C21  O32  C02  positiv
 GOT  chir_02  C28  O29  C30  C27  positiv
 GOT  chir_03  P23  O26  O25  O22  both
 GOT  chir_04  C42  C41  C44  C43  both
 GOT  chir_05  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

