# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 03:09:11 2020
#   Inital geometry file: a 296 line input string
#   Ligand name: (2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC
#
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
 SRV  SRV  '(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid'  ligand  139  56  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SRV
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
 SRV  O4   O  OH1    0  -0.711    0.8619  -1.4236   2.0439
 SRV  C4   C  CH1    0   0.029    0.8540  -2.8240   2.1339
 SRV  C3   C  CH1    0   0.005   -0.5255  -3.3339   1.7313
 SRV  O3   O  OH1    0  -0.673   -1.5231  -2.8894   2.6206
 SRV  C2   C  CH1    0   0.005   -0.5221  -4.8528   1.7405
 SRV  O2   O  OH1    0  -0.656   -1.7725  -5.3152   1.3047
 SRV  C1   C  CH1    0   0.230    0.6284  -5.3847   0.8733
 SRV  O1   O  O2     0  -0.473    0.3417  -5.0836  -0.4522
 SRV  O5   O  O2     0  -0.493    1.8555  -4.8538   1.2846
 SRV  C5   C  CH1    0  -0.169    1.9214  -3.4437   1.2222
 SRV  C6   C  C      0   0.454    3.3389  -2.9665   1.5858
 SRV  O6A  O  O      0  -0.556    4.2549  -3.7874   1.6444
 SRV  O6B  O  OC    -1  -0.622    3.4263  -1.7205   1.7713
 SRV  C7   C  CH2    0  -0.180    1.1111  -5.7668  -1.4113
 SRV  O7   O  O2     0  -0.442   -0.7954  -3.7241  -2.5568
 SRV  C8   C  CH1    0  -0.049    1.2856  -4.9249  -2.6643
 SRV  O8   O  O2     0  -0.469    1.9701  -3.7021  -2.3752
 SRV  C9   C  CH2    0  -0.201    0.0019  -4.5681  -3.3804
 SRV  O9   O  O      0  -0.449    3.9736  -4.6877  -2.4917
 SRV  C10  C  C      0   0.604   -2.1162  -3.7895  -2.6582
 SRV  O10  O  O      0  -0.459   -2.6876  -4.4345  -3.5034
 SRV  C11  C  CH2    0  -0.588   -2.7992  -2.9958  -1.5790
 SRV  C12  C  CH2    0  -0.413   -4.2053  -2.5545  -1.9559
 SRV  C13  C  CH2    0  -0.415   -4.9061  -1.8035  -0.8309
 SRV  C14  C  CH2    0  -0.412   -6.2824  -1.3042  -1.2504
 SRV  C15  C  CH2    0  -0.412   -7.0222  -0.5224  -0.1718
 SRV  C16  C  CH2    0  -0.408   -8.3595   0.0134  -0.6679
 SRV  C17  C  CH2    0  -0.421   -9.1087   0.8773   0.3390
 SRV  C18  C  CH2    0  -0.397  -10.3922   1.4492  -0.2541
 SRV  C19  C  CH1    0  -0.224  -11.2145   2.3602   0.6603
 SRV  C20  C  CH2    0  -0.398  -12.5196   2.7335  -0.0495
 SRV  C21  C  CH2    0  -0.423  -13.5064   3.5595   0.7663
 SRV  C22  C  CH2    0  -0.409  -14.8038   3.8261   0.0112
 SRV  C23  C  CH2    0  -0.412  -15.7999   4.6722   0.7934
 SRV  C24  C  CH2    0  -0.412  -17.0835   4.9526   0.0213
 SRV  C25  C  CH2    0  -0.407  -18.0815   5.8029   0.7964
 SRV  C26  C  C      0   0.617    3.3010  -3.7068  -2.2966
 SRV  C27  C  CH2    0  -0.597    3.8364  -2.3444  -1.9516
 SRV  C28  C  CH2    0  -0.415    5.3288  -2.3395  -1.6653
 SRV  C29  C  CH2    0  -0.419    5.8273  -0.9621  -1.2481
 SRV  C30  C  CH2    0  -0.412    7.3430  -0.9130  -1.1087
 SRV  C31  C  CH2    0  -0.412    7.8741   0.4484  -0.6771
 SRV  C32  C  CH2    0  -0.411    9.3961   0.5150  -0.6764
 SRV  C33  C  CH2    0  -0.412    9.9497   1.8623  -0.2287
 SRV  C34  C  CH2    0  -0.411   11.4696   1.9342  -0.3046
 SRV  C35  C  CH2    0  -0.412   12.0403   3.2709   0.1528
 SRV  C36  C  CH2    0  -0.411   13.5583   3.3403   0.0428
 SRV  C37  C  CH2    0  -0.411   14.1403   4.6703   0.5055
 SRV  C38  C  CH2    0  -0.411   15.6575   4.7351   0.3831
 SRV  C39  C  CH2    0  -0.411   16.2458   6.0617   0.8478
 SRV  C40  C  CH2    0  -0.406   17.7630   6.1215   0.7251
 SRV  C41  C  CH2    0  -0.418   18.3561   7.4461   1.1903
 SRV  C42  C  CH3    0  -0.661   19.8726   7.4907   1.0653
 SRV  C43  C  CH3    0  -0.663  -20.3518   6.9358   0.8083
 SRV  C44  C  CH2    0  -0.419  -19.3633   6.0861   0.0220
 SRV  C45  C  CH3    0  -0.670  -10.4220   3.5973   1.0737
 SRV  H1   H  HOH1   0   0.438    1.8225  -1.2091   1.9650
 SRV  H2   H  HCH1   0   0.186    1.0518  -3.1569   3.1684
 SRV  H3   H  HCH1   0   0.217   -0.7312  -2.9855   0.7080
 SRV  H4   H  HOH1   0   0.447   -1.5547  -1.9292   2.5681
 SRV  H5   H  HCH1   0   0.216   -0.3156  -5.1893   2.7683
 SRV  H6   H  HOH1   0   0.450   -1.7968  -6.2722   1.4050
 SRV  H7   H  HCH1   0   0.230    0.7263  -6.4708   1.0176
 SRV  H8   H  HCH1   0   0.234    1.7215  -3.0945   0.1987
 SRV  H10  H  HCH2   0   0.238    2.1008  -6.0306  -1.0270
 SRV  H11  H  HCH2   0   0.230    0.6230  -6.7058  -1.7027
 SRV  H12  H  HCH1   0   0.271    1.8650  -5.5279  -3.3706
 SRV  H13  H  HCH2   0   0.250   -0.5207  -5.4926  -3.6321
 SRV  H14  H  HCH2   0   0.259    0.2287  -4.0514  -4.3164
 SRV  H15  H  HCH2   0   0.281   -2.8215  -3.6376  -0.6902
 SRV  H16  H  HCH2   0   0.257   -2.1826  -2.1368  -1.3059
 SRV  H17  H  HCH2   0   0.223   -4.1581  -1.9123  -2.8408
 SRV  H18  H  HCH2   0   0.224   -4.8038  -3.4242  -2.2379
 SRV  H19  H  HCH2   0   0.212   -4.9971  -2.4558   0.0442
 SRV  H20  H  HCH2   0   0.211   -4.2923  -0.9530  -0.5143
 SRV  H21  H  HCH2   0   0.207   -6.1748  -0.6676  -2.1356
 SRV  H22  H  HCH2   0   0.208   -6.8947  -2.1562  -1.5667
 SRV  H23  H  HCH2   0   0.208   -7.1768  -1.1587   0.7062
 SRV  H24  H  HCH2   0   0.206   -6.3988   0.3139   0.1644
 SRV  H25  H  HCH2   0   0.205   -8.1871   0.6029  -1.5757
 SRV  H26  H  HCH2   0   0.207   -8.9934  -0.8262  -0.9745
 SRV  H27  H  HCH2   0   0.206   -9.3438   0.2915   1.2344
 SRV  H28  H  HCH2   0   0.211   -8.4519   1.6876   0.6701
 SRV  H29  H  HCH2   0   0.200  -10.1411   2.0079  -1.1645
 SRV  H30  H  HCH2   0   0.211  -11.0236   0.6154  -0.5819
 SRV  H31  H  HCH1   0   0.202  -11.4739   1.7973   1.5668
 SRV  H32  H  HCH2   0   0.201  -12.2755   3.2734  -0.9728
 SRV  H33  H  HCH2   0   0.211  -13.0170   1.8100  -0.3680
 SRV  H34  H  HCH2   0   0.205  -13.7309   3.0416   1.7057
 SRV  H35  H  HCH2   0   0.212  -13.0595   4.5180   1.0473
 SRV  H36  H  HCH2   0   0.206  -14.5712   4.3266  -0.9356
 SRV  H37  H  HCH2   0   0.206  -15.2708   2.8727  -0.2605
 SRV  H38  H  HCH2   0   0.206  -16.0447   4.1690   1.7354
 SRV  H39  H  HCH2   0   0.206  -15.3297   5.6220   1.0723
 SRV  H40  H  HCH2   0   0.206  -16.8360   5.4537  -0.9212
 SRV  H41  H  HCH2   0   0.206  -17.5545   4.0032  -0.2575
 SRV  H42  H  HCH2   0   0.205  -18.3314   5.3017   1.7383
 SRV  H43  H  HCH2   0   0.205  -17.6106   6.7521   1.0764
 SRV  H44  H  HCH2   0   0.280    3.6037  -1.6719  -2.7848
 SRV  H45  H  HCH2   0   0.269    3.2799  -1.9488  -1.0969
 SRV  H46  H  HCH2   0   0.227    5.5494  -3.0551  -0.8698
 SRV  H47  H  HCH2   0   0.219    5.8758  -2.6718  -2.5516
 SRV  H48  H  HCH2   0   0.207    5.5123  -0.2153  -1.9855
 SRV  H49  H  HCH2   0   0.216    5.3520  -0.6817  -0.3022
 SRV  H50  H  HCH2   0   0.208    7.6704  -1.6744  -0.3921
 SRV  H51  H  HCH2   0   0.206    7.7968  -1.1870  -2.0676
 SRV  H52  H  HCH2   0   0.205    7.4808   1.2209  -1.3475
 SRV  H53  H  HCH2   0   0.208    7.4921   0.6897   0.3209
 SRV  H54  H  HCH2   0   0.206    9.7964  -0.2739  -0.0298
 SRV  H55  H  HCH2   0   0.205    9.7630   0.2929  -1.6848
 SRV  H56  H  HCH2   0   0.205    9.5183   2.6568  -0.8479
 SRV  H57  H  HCH2   0   0.206    9.6233   2.0671   0.7970
 SRV  H58  H  HCH2   0   0.206   11.9026   1.1296   0.3004
 SRV  H59  H  HCH2   0   0.205   11.7876   1.7402  -1.3353
 SRV  H60  H  HCH2   0   0.206   11.5962   4.0783  -0.4402
 SRV  H61  H  HCH2   0   0.206   11.7407   3.4579   1.1902
 SRV  H62  H  HCH2   0   0.206   14.0021   2.5274   0.6285
 SRV  H63  H  HCH2   0   0.205   13.8538   3.1585  -0.9968
 SRV  H64  H  HCH2   0   0.206   13.6936   5.4847  -0.0759
 SRV  H65  H  HCH2   0   0.206   13.8517   4.8495   1.5474
 SRV  H66  H  HCH2   0   0.206   16.1033   3.9184   0.9620
 SRV  H67  H  HCH2   0   0.206   15.9448   4.5571  -0.6594
 SRV  H68  H  HCH2   0   0.206   15.8016   6.8789   0.2685
 SRV  H69  H  HCH2   0   0.205   15.9587   6.2401   1.8903
 SRV  H70  H  HCH2   0   0.205   18.2067   5.3032   1.3036
 SRV  H71  H  HCH2   0   0.205   18.0509   5.9437  -0.3174
 SRV  H72  H  HCH2   0   0.210   17.9142   8.2631   0.6113
 SRV  H73  H  HCH2   0   0.209   18.0700   7.6250   2.2315
 SRV  H74  H  HCH3   0   0.215   20.3388   6.7069   1.6653
 SRV  H75  H  HCH3   0   0.215   20.1887   7.3428   0.0306
 SRV  H76  H  HCH3   0   0.225   20.2766   8.4471   1.3995
 SRV  H77  H  HCH3   0   0.226  -21.2654   7.1205   0.2422
 SRV  H78  H  HCH3   0   0.216  -20.6343   6.4458   1.7419
 SRV  H79  H  HCH3   0   0.216  -19.9194   7.9047   1.0652
 SRV  H80  H  HCH2   0   0.210  -19.1137   6.5878  -0.9182
 SRV  H81  H  HCH2   0   0.210  -19.8335   5.1379  -0.2576
 SRV  H82  H  HCH3   0   0.230  -11.0006   4.2581   1.7194
 SRV  H83  H  HCH3   0   0.229   -9.5141   3.3342   1.6171
 SRV  H84  H  HCH3   0   0.209  -10.1223   4.1731   0.1932

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
 SRV  C22  C23  single  1.523  0.020  1.523
 SRV  C22  C21  single  1.525  0.020  1.525
 SRV  C24  C23  single  1.524  0.020  1.524
 SRV  C24  C25  single  1.523  0.020  1.523
 SRV  C43  C44  single  1.522  0.020  1.522
 SRV  C21  C20  single  1.524  0.020  1.524
 SRV  C25  C44  single  1.524  0.020  1.524
 SRV  C20  C19  single  1.532  0.020  1.532
 SRV  C34  C35  single  1.524  0.020  1.524
 SRV  C34  C33  single  1.523  0.020  1.523
 SRV  C45  C19  single  1.526  0.020  1.526
 SRV  C42  C41  single  1.522  0.020  1.522
 SRV  C41  C40  single  1.524  0.020  1.524
 SRV  C35  C36  single  1.523  0.020  1.523
 SRV  C33  C32  single  1.524  0.020  1.524
 SRV  C32  C31  single  1.523  0.020  1.523
 SRV  C19  C18  single  1.530  0.020  1.530
 SRV  C39  C40  single  1.523  0.020  1.523
 SRV  C39  C38  single  1.524  0.020  1.524
 SRV  C37  C36  single  1.524  0.020  1.524
 SRV  C37  C38  single  1.523  0.020  1.523
 SRV  C18  C17  single  1.525  0.020  1.525
 SRV  C31  C30  single  1.524  0.020  1.524
 SRV  C30  C29  single  1.523  0.020  1.523
 SRV  C17  C16  single  1.524  0.020  1.524
 SRV  C16  C15  single  1.524  0.020  1.524
 SRV  C29  C28  single  1.523  0.020  1.523
 SRV  C15  C14  single  1.524  0.020  1.524
 SRV  C28  C27  single  1.520  0.020  1.520
 SRV  C14  C13  single  1.523  0.020  1.523
 SRV  C27  C26  single  1.504  0.020  1.504
 SRV  C13  C12  single  1.523  0.020  1.523
 SRV  O9   C26  double  1.205  0.020  1.205
 SRV  C26  O8   single  1.333  0.020  1.333
 SRV  C12  C11  single  1.521  0.020  1.521
 SRV  O8   C8   single  1.431  0.020  1.431
 SRV  C11  C10  single  1.504  0.020  1.504
 SRV  C8   C9   single  1.513  0.020  1.513
 SRV  C8   C7   single  1.520  0.020  1.520
 SRV  O7   C9   single  1.423  0.020  1.423
 SRV  O7   C10  single  1.326  0.020  1.326
 SRV  C10  O10  double  1.207  0.020  1.207
 SRV  C7   O1   single  1.407  0.020  1.407
 SRV  O1   C1   single  1.389  0.020  1.389
 SRV  O2   C2   single  1.403  0.020  1.403
 SRV  C1   C2   single  1.536  0.020  1.536
 SRV  C1   O5   single  1.399  0.020  1.399
 SRV  C2   C3   single  1.519  0.020  1.519
 SRV  C3   O3   single  1.408  0.020  1.408
 SRV  C3   C4   single  1.525  0.020  1.525
 SRV  O5   C5   single  1.413  0.020  1.413
 SRV  C5   C4   single  1.534  0.020  1.534
 SRV  C5   C6   single  1.539  0.020  1.539
 SRV  O4   C4   single  1.403  0.020  1.403
 SRV  O6A  C6   deloc   1.231  0.020  1.231
 SRV  C6   O6B  deloc   1.263  0.020  1.263
 SRV  O4   H1   single  0.850  0.020  0.980
 SRV  C4   H2   single  0.970  0.020  1.090
 SRV  C3   H3   single  0.970  0.020  1.090
 SRV  O3   H4   single  0.850  0.020  0.980
 SRV  C2   H5   single  0.970  0.020  1.090
 SRV  O2   H6   single  0.850  0.020  0.980
 SRV  C1   H7   single  0.970  0.020  1.090
 SRV  C5   H8   single  0.970  0.020  1.090
 SRV  C7   H10  single  0.970  0.020  1.090
 SRV  C7   H11  single  0.970  0.020  1.090
 SRV  C8   H12  single  0.970  0.020  1.090
 SRV  C9   H13  single  0.970  0.020  1.090
 SRV  C9   H14  single  0.970  0.020  1.090
 SRV  C11  H15  single  0.970  0.020  1.090
 SRV  C11  H16  single  0.970  0.020  1.090
 SRV  C12  H17  single  0.970  0.020  1.090
 SRV  C12  H18  single  0.970  0.020  1.090
 SRV  C13  H19  single  0.970  0.020  1.090
 SRV  C13  H20  single  0.970  0.020  1.090
 SRV  C14  H21  single  0.970  0.020  1.090
 SRV  C14  H22  single  0.970  0.020  1.090
 SRV  C15  H23  single  0.970  0.020  1.090
 SRV  C15  H24  single  0.970  0.020  1.090
 SRV  C16  H25  single  0.970  0.020  1.090
 SRV  C16  H26  single  0.970  0.020  1.090
 SRV  C17  H27  single  0.970  0.020  1.090
 SRV  C17  H28  single  0.970  0.020  1.090
 SRV  C18  H29  single  0.970  0.020  1.090
 SRV  C18  H30  single  0.970  0.020  1.090
 SRV  C19  H31  single  0.970  0.020  1.090
 SRV  C20  H32  single  0.970  0.020  1.090
 SRV  C20  H33  single  0.970  0.020  1.090
 SRV  C21  H34  single  0.970  0.020  1.090
 SRV  C21  H35  single  0.970  0.020  1.090
 SRV  C22  H36  single  0.970  0.020  1.090
 SRV  C22  H37  single  0.970  0.020  1.090
 SRV  C23  H38  single  0.970  0.020  1.090
 SRV  C23  H39  single  0.970  0.020  1.090
 SRV  C24  H40  single  0.970  0.020  1.090
 SRV  C24  H41  single  0.970  0.020  1.090
 SRV  C25  H42  single  0.970  0.020  1.090
 SRV  C25  H43  single  0.970  0.020  1.090
 SRV  C27  H44  single  0.970  0.020  1.090
 SRV  C27  H45  single  0.970  0.020  1.090
 SRV  C28  H46  single  0.970  0.020  1.090
 SRV  C28  H47  single  0.970  0.020  1.090
 SRV  C29  H48  single  0.970  0.020  1.090
 SRV  C29  H49  single  0.970  0.020  1.090
 SRV  C30  H50  single  0.970  0.020  1.090
 SRV  C30  H51  single  0.970  0.020  1.090
 SRV  C31  H52  single  0.970  0.020  1.090
 SRV  C31  H53  single  0.970  0.020  1.090
 SRV  C32  H54  single  0.970  0.020  1.090
 SRV  C32  H55  single  0.970  0.020  1.090
 SRV  C33  H56  single  0.970  0.020  1.090
 SRV  C33  H57  single  0.970  0.020  1.090
 SRV  C34  H58  single  0.970  0.020  1.090
 SRV  C34  H59  single  0.970  0.020  1.090
 SRV  C35  H60  single  0.970  0.020  1.090
 SRV  C35  H61  single  0.970  0.020  1.090
 SRV  C36  H62  single  0.970  0.020  1.090
 SRV  C36  H63  single  0.970  0.020  1.090
 SRV  C37  H64  single  0.970  0.020  1.090
 SRV  C37  H65  single  0.970  0.020  1.090
 SRV  C38  H66  single  0.970  0.020  1.090
 SRV  C38  H67  single  0.970  0.020  1.090
 SRV  C39  H68  single  0.970  0.020  1.090
 SRV  C39  H69  single  0.970  0.020  1.090
 SRV  C40  H70  single  0.970  0.020  1.090
 SRV  C40  H71  single  0.970  0.020  1.090
 SRV  C41  H72  single  0.970  0.020  1.090
 SRV  C41  H73  single  0.970  0.020  1.090
 SRV  C42  H74  single  0.970  0.020  1.090
 SRV  C42  H75  single  0.970  0.020  1.090
 SRV  C42  H76  single  0.970  0.020  1.090
 SRV  C43  H77  single  0.970  0.020  1.090
 SRV  C43  H78  single  0.970  0.020  1.090
 SRV  C43  H79  single  0.970  0.020  1.090
 SRV  C44  H80  single  0.970  0.020  1.090
 SRV  C44  H81  single  0.970  0.020  1.090
 SRV  C45  H82  single  0.970  0.020  1.090
 SRV  C45  H83  single  0.970  0.020  1.090
 SRV  C45  H84  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
 SRV  H1   O4   C4   103.15  3.000
 SRV  H2   C4   C5   108.07  3.000
 SRV  H2   C4   C3   107.97  3.000
 SRV  C5   C4   C3   109.72  3.000
 SRV  H2   C4   O4   111.08  3.000
 SRV  C5   C4   O4   111.16  3.000
 SRV  C3   C4   O4   108.78  3.000
 SRV  H3   C3   C2   108.82  3.000
 SRV  H3   C3   O3   110.78  3.000
 SRV  C2   C3   O3   108.26  3.000
 SRV  H3   C3   C4   107.98  3.000
 SRV  O3   C3   C4   111.63  3.000
 SRV  C2   C3   C4   109.32  3.000
 SRV  H4   O3   C3   107.69  3.000
 SRV  H5   C2   C1   106.31  3.000
 SRV  H5   C2   O2   110.89  3.000
 SRV  C1   C2   O2   112.23  3.000
 SRV  H5   C2   C3   108.16  3.000
 SRV  C1   C2   C3   110.16  3.000
 SRV  O2   C2   C3   109.01  3.000
 SRV  H6   O2   C2   108.54  3.000
 SRV  H7   C1   O5   104.96  3.000
 SRV  H7   C1   O1   110.95  3.000
 SRV  O5   C1   O1   112.29  3.000
 SRV  H7   C1   C2   109.54  3.000
 SRV  O5   C1   C2   111.08  3.000
 SRV  O1   C1   C2   108.00  3.000
 SRV  C7   O1   C1   115.62  3.000
 SRV  C5   O5   C1   113.99  3.000
 SRV  H8   C5   C6   106.78  3.000
 SRV  H8   C5   O5   110.45  3.000
 SRV  C6   C5   O5   109.99  3.000
 SRV  H8   C5   C4   107.36  3.000
 SRV  C6   C5   C4   112.03  3.000
 SRV  O5   C5   C4   110.15  3.000
 SRV  O6B  C6   O6A  126.82  3.000
 SRV  O6B  C6   C5   113.85  3.000
 SRV  O6A  C6   C5   119.32  3.000
 SRV  H11  C7   H10  106.82  3.000
 SRV  H11  C7   C8   107.82  3.000
 SRV  H10  C7   C8   108.63  3.000
 SRV  H11  C7   O1   110.68  3.000
 SRV  H10  C7   O1   111.87  3.000
 SRV  C8   C7   O1   110.85  3.000
 SRV  C10  O7   C9   118.96  3.000
 SRV  H12  C8   C9   105.89  3.000
 SRV  H12  C8   O8   110.36  3.000
 SRV  C9   C8   O8   107.46  3.000
 SRV  H12  C8   C7   106.72  3.000
 SRV  C9   C8   C7   115.07  3.000
 SRV  O8   C8   C7   111.21  3.000
 SRV  C26  O8   C8   119.11  3.000
 SRV  H14  C9   H13  107.59  3.000
 SRV  H14  C9   C8   109.93  3.000
 SRV  H13  C9   C8   108.40  3.000
 SRV  H14  C9   O7   109.36  3.000
 SRV  H13  C9   O7   111.56  3.000
 SRV  C8   C9   O7   109.96  3.000
 SRV  C11  C10  O10  124.73  3.000
 SRV  O10  C10  O7   123.46  3.000
 SRV  C11  C10  O7   111.80  3.000
 SRV  H16  C11  H15  105.61  3.000
 SRV  H16  C11  C12  110.84  3.000
 SRV  H15  C11  C12  110.60  3.000
 SRV  H16  C11  C10  109.77  3.000
 SRV  H15  C11  C10  106.39  3.000
 SRV  C12  C11  C10  113.27  3.000
 SRV  H18  C12  H17  106.38  3.000
 SRV  H18  C12  C13  109.32  3.000
 SRV  H17  C12  C13  109.13  3.000
 SRV  H18  C12  C11  109.83  3.000
 SRV  H17  C12  C11  109.32  3.000
 SRV  C13  C12  C11  112.66  3.000
 SRV  H20  C13  H19  106.14  3.000
 SRV  H20  C13  C14  109.35  3.000
 SRV  H19  C13  C14  109.89  3.000
 SRV  H20  C13  C12  109.77  3.000
 SRV  H19  C13  C12  109.56  3.000
 SRV  C14  C13  C12  111.96  3.000
 SRV  H22  C14  H21  105.87  3.000
 SRV  H22  C14  C15  109.39  3.000
 SRV  H21  C14  C15  108.75  3.000
 SRV  H22  C14  C13  109.24  3.000
 SRV  H21  C14  C13  108.92  3.000
 SRV  C15  C14  C13  114.33  3.000
 SRV  H24  C15  H23  106.13  3.000
 SRV  H24  C15  C16  109.32  3.000
 SRV  H23  C15  C16  109.97  3.000
 SRV  H24  C15  C14  109.42  3.000
 SRV  H23  C15  C14  109.74  3.000
 SRV  C16  C15  C14  112.09  3.000
 SRV  H26  C16  H25  105.74  3.000
 SRV  H26  C16  C17  109.56  3.000
 SRV  H25  C16  C17  108.64  3.000
 SRV  H26  C16  C15  109.23  3.000
 SRV  H25  C16  C15  108.71  3.000
 SRV  C17  C16  C15  114.57  3.000
 SRV  H28  C17  H27  106.11  3.000
 SRV  H28  C17  C18  110.19  3.000
 SRV  H27  C17  C18  109.74  3.000
 SRV  H28  C17  C16  108.94  3.000
 SRV  H27  C17  C16  110.03  3.000
 SRV  C18  C17  C16  111.68  3.000
 SRV  H30  C18  H29  105.73  3.000
 SRV  H30  C18  C19  108.78  3.000
 SRV  H29  C18  C19  108.39  3.000
 SRV  H30  C18  C17  108.41  3.000
 SRV  H29  C18  C17  108.72  3.000
 SRV  C19  C18  C17  116.30  3.000
 SRV  H31  C19  C45  108.33  3.000
 SRV  H31  C19  C20  107.83  3.000
 SRV  C45  C19  C20  111.74  3.000
 SRV  H31  C19  C18  108.36  3.000
 SRV  C45  C19  C18  111.43  3.000
 SRV  C20  C19  C18  109.03  3.000
 SRV  H33  C20  H32  105.73  3.000
 SRV  H33  C20  C21  108.56  3.000
 SRV  H32  C20  C21  109.14  3.000
 SRV  H33  C20  C19  108.42  3.000
 SRV  H32  C20  C19  108.68  3.000
 SRV  C21  C20  C19  115.84  3.000
 SRV  H35  C21  H34  106.10  3.000
 SRV  H35  C21  C22  108.76  3.000
 SRV  H34  C21  C22  109.45  3.000
 SRV  H35  C21  C20  110.36  3.000
 SRV  H34  C21  C20  109.60  3.000
 SRV  C22  C21  C20  112.38  3.000
 SRV  H37  C22  H36  105.88  3.000
 SRV  H37  C22  C23  109.38  3.000
 SRV  H36  C22  C23  109.19  3.000
 SRV  H37  C22  C21  109.46  3.000
 SRV  H36  C22  C21  109.09  3.000
 SRV  C23  C22  C21  113.54  3.000
 SRV  H39  C23  H38  105.96  3.000
 SRV  H39  C23  C24  109.32  3.000
 SRV  H38  C23  C24  109.39  3.000
 SRV  H39  C23  C22  109.36  3.000
 SRV  H38  C23  C22  109.42  3.000
 SRV  C24  C23  C22  113.13  3.000
 SRV  H41  C24  H40  105.93  3.000
 SRV  H41  C24  C25  109.36  3.000
 SRV  H40  C24  C25  109.29  3.000
 SRV  H41  C24  C23  109.36  3.000
 SRV  H40  C24  C23  109.25  3.000
 SRV  C25  C24  C23  113.38  3.000
 SRV  H43  C25  H42  105.93  3.000
 SRV  H43  C25  C44  109.29  3.000
 SRV  H42  C25  C44  109.26  3.000
 SRV  H43  C25  C24  109.39  3.000
 SRV  H42  C25  C24  109.36  3.000
 SRV  C44  C25  C24  113.35  3.000
 SRV  C27  C26  O9   125.16  3.000
 SRV  O9   C26  O8   123.39  3.000
 SRV  C27  C26  O8   111.45  3.000
 SRV  H45  C27  H44  105.32  3.000
 SRV  H45  C27  C28  110.56  3.000
 SRV  H44  C27  C28  110.47  3.000
 SRV  H45  C27  C26  109.01  3.000
 SRV  H44  C27  C26  107.82  3.000
 SRV  C28  C27  C26  113.31  3.000
 SRV  H47  C28  H46  106.87  3.000
 SRV  H47  C28  C29  109.46  3.000
 SRV  H46  C28  C29  109.07  3.000
 SRV  H47  C28  C27  109.74  3.000
 SRV  H46  C28  C27  109.47  3.000
 SRV  C29  C28  C27  112.08  3.000
 SRV  H49  C29  H48  106.39  3.000
 SRV  H49  C29  C30  110.16  3.000
 SRV  H48  C29  C30  109.01  3.000
 SRV  H49  C29  C28  109.03  3.000
 SRV  H48  C29  C28  109.75  3.000
 SRV  C30  C29  C28  112.33  3.000
 SRV  H51  C30  H50  105.95  3.000
 SRV  H51  C30  C31  109.08  3.000
 SRV  H50  C30  C31  109.36  3.000
 SRV  H51  C30  C29  108.91  3.000
 SRV  H50  C30  C29  109.57  3.000
 SRV  C31  C30  C29  113.68  3.000
 SRV  H53  C31  H52  106.08  3.000
 SRV  H53  C31  C32  109.78  3.000
 SRV  H52  C31  C32  109.15  3.000
 SRV  H53  C31  C30  109.47  3.000
 SRV  H52  C31  C30  109.36  3.000
 SRV  C32  C31  C30  112.79  3.000
 SRV  H55  C32  H54  105.95  3.000
 SRV  H55  C32  C33  109.14  3.000
 SRV  H54  C32  C33  109.30  3.000
 SRV  H55  C32  C31  108.98  3.000
 SRV  H54  C32  C31  109.50  3.000
 SRV  C33  C32  C31  113.69  3.000
 SRV  H57  C33  H56  106.03  3.000
 SRV  H57  C33  C34  109.57  3.000
 SRV  H56  C33  C34  109.29  3.000
 SRV  H57  C33  C32  109.39  3.000
 SRV  H56  C33  C32  109.39  3.000
 SRV  C34  C33  C32  112.93  3.000
 SRV  H59  C34  H58  105.94  3.000
 SRV  H59  C34  C35  109.20  3.000
 SRV  H58  C34  C35  109.29  3.000
 SRV  H59  C34  C33  109.15  3.000
 SRV  H58  C34  C33  109.39  3.000
 SRV  C35  C34  C33  113.59  3.000
 SRV  H61  C35  H60  106.01  3.000
 SRV  H61  C35  C36  109.45  3.000
 SRV  H60  C35  C36  109.34  3.000
 SRV  H61  C35  C34  109.36  3.000
 SRV  H60  C35  C34  109.39  3.000
 SRV  C36  C35  C34  113.05  3.000
 SRV  H63  C36  H62  105.95  3.000
 SRV  H63  C36  C37  109.26  3.000
 SRV  H62  C36  C37  109.30  3.000
 SRV  H63  C36  C35  109.25  3.000
 SRV  H62  C36  C35  109.34  3.000
 SRV  C37  C36  C35  113.48  3.000
 SRV  H65  C37  H64  105.99  3.000
 SRV  H65  C37  C38  109.37  3.000
 SRV  H64  C37  C38  109.37  3.000
 SRV  H65  C37  C36  109.32  3.000
 SRV  H64  C37  C36  109.38  3.000
 SRV  C38  C37  C36  113.15  3.000
 SRV  H67  C38  H66  105.95  3.000
 SRV  H67  C38  C39  109.29  3.000
 SRV  H66  C38  C39  109.31  3.000
 SRV  H67  C38  C37  109.31  3.000
 SRV  H66  C38  C37  109.32  3.000
 SRV  C39  C38  C37  113.39  3.000
 SRV  H69  C39  H68  105.98  3.000
 SRV  H69  C39  C40  109.34  3.000
 SRV  H68  C39  C40  109.38  3.000
 SRV  H69  C39  C38  109.31  3.000
 SRV  H68  C39  C38  109.36  3.000
 SRV  C40  C39  C38  113.21  3.000
 SRV  H71  C40  H70  105.93  3.000
 SRV  H71  C40  C41  109.22  3.000
 SRV  H70  C40  C41  109.29  3.000
 SRV  H71  C40  C39  109.38  3.000
 SRV  H70  C40  C39  109.35  3.000
 SRV  C41  C40  C39  113.40  3.000
 SRV  H73  C41  H72  106.01  3.000
 SRV  H73  C41  C42  109.49  3.000
 SRV  H72  C41  C42  109.68  3.000
 SRV  H73  C41  C40  109.31  3.000
 SRV  H72  C41  C40  109.28  3.000
 SRV  C42  C41  C40  112.83  3.000
 SRV  H76  C42  H75  107.58  3.000
 SRV  H76  C42  H74  107.64  3.000
 SRV  H75  C42  H74  107.46  3.000
 SRV  H76  C42  C41  111.68  3.000
 SRV  H75  C42  C41  111.24  3.000
 SRV  H74  C42  C41  111.05  3.000
 SRV  H79  C43  H78  107.44  3.000
 SRV  H79  C43  H77  107.68  3.000
 SRV  H78  C43  H77  107.65  3.000
 SRV  H79  C43  C44  111.09  3.000
 SRV  H78  C43  C44  111.05  3.000
 SRV  H77  C43  C44  111.74  3.000
 SRV  H81  C44  H80  106.00  3.000
 SRV  H81  C44  C43  109.67  3.000
 SRV  H80  C44  C43  109.63  3.000
 SRV  H81  C44  C25  109.27  3.000
 SRV  H80  C44  C25  109.25  3.000
 SRV  C43  C44  C25  112.79  3.000
 SRV  H84  C45  H83  107.46  3.000
 SRV  H84  C45  H82  107.64  3.000
 SRV  H83  C45  H82  107.03  3.000
 SRV  H84  C45  C19  110.55  3.000
 SRV  H83  C45  C19  111.83  3.000
 SRV  H82  C45  C19  112.09  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
 SRV  Var_01  C8   C7   O1   C1   -149.93  30.0  1
 SRV  Var_02  C12  C11  C10  O7    155.88  30.0  2
 SRV  Var_03  C27  C26  O8   C8   -178.53  30.0  1
 SRV  Var_04  C28  C27  C26  O8    172.16  30.0  1
 SRV  Var_05  C11  C10  O7   C9    171.19  30.0  3
 SRV  Var_06  C13  C12  C11  C10   177.53  30.0  1
 SRV  Var_07  C14  C13  C12  C11   176.93  30.0  2
 SRV  Var_08  C15  C14  C13  C12  -178.96  30.0  1
 SRV  Var_09  C16  C15  C14  C13   177.05  30.0  2
 SRV  Var_10  C17  C16  C15  C14  -176.42  30.0  1
 SRV  Var_11  C18  C17  C16  C15   176.42  30.0  2
 SRV  Var_12  C19  C18  C17  C16  -178.74  30.0  1
 SRV  Var_13  C22  C21  C20  C19  -177.11  30.0  1
 SRV  Var_14  C23  C22  C21  C20  -178.94  30.0  2
 SRV  Var_15  C24  C23  C22  C21   179.03  30.0  3
 SRV  Var_16  C25  C24  C23  C22  -179.78  30.0  2
 SRV  Var_17  C44  C25  C24  C23   179.84  30.0  3
 SRV  Var_18  C43  C44  C25  C24   179.97  30.0  3
 SRV  Var_19  C29  C28  C27  C26  -176.99  30.0  2
 SRV  Var_20  C30  C29  C28  C27  -173.69  30.0  1
 SRV  Var_21  C31  C30  C29  C28  -179.37  30.0  2
 SRV  Var_22  C32  C31  C30  C29  -174.35  30.0  1
 SRV  Var_23  C33  C32  C31  C30  -179.18  30.0  2
 SRV  Var_24  C34  C33  C32  C31  -176.96  30.0  1
 SRV  Var_25  C35  C34  C33  C32  -179.43  30.0  1
 SRV  Var_26  C36  C35  C34  C33  -178.73  30.0  3
 SRV  Var_27  C37  C36  C35  C34  -179.66  30.0  3
 SRV  Var_28  C38  C37  C36  C35  -179.59  30.0  1
 SRV  Var_29  C39  C38  C37  C36  -179.85  30.0  3
 SRV  Var_30  C40  C39  C38  C37   179.93  30.0  1
 SRV  Var_31  C41  C40  C39  C38  -179.94  30.0  3
 SRV  Var_32  C42  C41  C40  C39   179.86  30.0  2
 SRV  Var_33  H13  C9   O7   C10   -28.63  30.0  3
 SRV  Var_34  H77  C43  C44  C25  -179.50  30.0  3
 SRV  Var_35  H74  C42  C41  C40   -60.04  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
 SRV  chir_01  C4   C3   C5   O4   negativ
 SRV  chir_02  C3   O3   C2   C4   positiv
 SRV  chir_03  C2   O2   C3   C1   positiv
 SRV  chir_04  C1   O1   O5   C2   negativ
 SRV  chir_05  C5   O5   C6   C4   positiv
 SRV  chir_06  C8   O8   C7   C9   negativ
 SRV  chir_07  C19  C20  C45  C18  positiv

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
 SRV  plan-1  C5   0.020
 SRV  plan-1  C6   0.020
 SRV  plan-1  O6A  0.020
 SRV  plan-1  O6B  0.020
 SRV  plan-2  O8   0.020
 SRV  plan-2  O9   0.020
 SRV  plan-2  C26  0.020
 SRV  plan-2  C27  0.020
 SRV  plan-3  O7   0.020
 SRV  plan-3  C10  0.020
 SRV  plan-3  O10  0.020
 SRV  plan-3  C11  0.020

