# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 10:28:43 2020
#   Inital geometry file: a 336 line input string
#   Ligand name: "2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
#
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
 Q5S  Q5S  "2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose"
  ligand  142  63  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q5S
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
 Q5S  C10  C  CH2    0  -0.497   13.9539   1.1055   0.7963
 Q5S  C01  C  CH3    0  -0.705   19.4405  -2.3274  -0.2979
 Q5S  C02  C  C      0   0.090   18.3218  -1.3306  -0.3866
 Q5S  C03  C  CH3    0  -0.727   16.9820  -1.9257  -0.7039
 Q5S  C04  C  C1     0  -0.265   18.5372  -0.0275  -0.1890
 Q5S  C05  C  CH2    0  -0.492   17.5159   1.0690  -0.2313
 Q5S  C06  C  CH2    0  -0.503   16.9460   1.3850   1.1614
 Q5S  C07  C  C      0   0.112   15.9936   2.5521   1.1413
 Q5S  C08  C  CH3    0  -0.717   16.6218   3.9042   1.3057
 Q5S  C09  C  C1     0  -0.269   14.6789   2.4061   0.9624
 Q5S  C11  C  CH2    0  -0.511   13.3480   0.5970   2.1141
 Q5S  C12  C  C      0   0.107   12.7051  -0.7564   1.9507
 Q5S  C13  C  CH3    0  -0.717   13.6033  -1.9292   2.2164
 Q5S  C14  C  C1     0  -0.260   11.4447  -0.9269   1.5441
 Q5S  C15  C  CH2    0  -0.487   10.4709   0.1445   1.1681
 Q5S  C16  C  CH2    0  -0.511   10.1683   0.1250  -0.3397
 Q5S  C17  C  C      0   0.108    9.2725   1.2611  -0.7567
 Q5S  C18  C  CH3    0  -0.716    9.9823   2.5467  -1.0687
 Q5S  C19  C  C1     0  -0.265    7.9409   1.1767  -0.8104
 Q5S  C20  C  CH2    0  -0.487    7.0950  -0.0087  -0.4691
 Q5S  C21  C  CH2    0  -0.515    6.3173   0.2039   0.8411
 Q5S  C22  C  C      0   0.109    5.4868  -0.9980   1.2066
 Q5S  C23  C  CH3    0  -0.718    6.1932  -2.0251   2.0431
 Q5S  C24  C  C1     0  -0.264    4.2304  -1.1815   0.7932
 Q5S  C25  C  CH2    0  -0.488    3.4350  -0.2762  -0.0932
 Q5S  C26  C  CH2    0  -0.514    3.2380  -0.8804  -1.4944
 Q5S  C27  C  C      0   0.105    2.5366   0.0724  -2.4257
 Q5S  C28  C  CH3    0  -0.718    3.4414   1.0108  -3.1704
 Q5S  C29  C  C1     0  -0.263    1.2098   0.1341  -2.5601
 Q5S  C30  C  CH2    0  -0.486    0.1874  -0.6786  -1.8309
 Q5S  C31  C  CH2    0  -0.510   -0.6382   0.1964  -0.8721
 Q5S  C32  C  C      0   0.112   -1.7190  -0.5820  -0.1704
 Q5S  C33  C  CH3    0  -0.716   -1.2854  -1.2881   1.0810
 Q5S  C34  C  C1     0  -0.280   -2.9693  -0.6839  -0.6286
 Q5S  C35  C  CH2    0  -0.488   -3.5265  -0.0719  -1.8742
 Q5S  C36  C  CH2    0  -0.508   -3.7151  -1.1240  -2.9805
 Q5S  C37  C  C      0   0.141   -4.3293  -0.5408  -4.2225
 Q5S  C38  C  CH3    0  -0.716   -3.3868   0.1903  -5.1311
 Q5S  C39  C  C1     0  -0.334   -5.6344  -0.6208  -4.4966
 Q5S  C40  C  CH2    0  -0.210   -6.6502  -1.2932  -3.6216
 Q5S  C50  C  CH1    0   0.283  -10.2153   0.5499   1.9236
 Q5S  C52  C  CH1    0  -0.013  -11.5801   2.2838   1.0490
 Q5S  C53  C  CH2    0  -0.164  -12.2551   3.5575   1.5086
 Q5S  C55  C  CH1    0  -0.008  -12.5910   1.2737   0.4947
 Q5S  C57  C  CH1    0   0.032  -11.9035  -0.0484   0.1688
 Q5S  C59  C  CH1    0  -0.140  -11.1488  -0.5481   1.3933
 Q5S  C62  C  CH3    0  -0.790   -9.1030  -3.6899   1.5694
 Q5S  N60  N  NH1    0  -0.660  -10.4064  -1.7403   1.0894
 Q5S  O41  O  O2     0  -0.611   -6.9147  -0.4807  -2.4817
 Q5S  O43  O  OP    -1  -0.776   -8.7574  -1.6101  -1.1236
 Q5S  O44  O  O      0  -0.771   -6.2756  -2.2123  -0.6756
 Q5S  O45  O  O2     0  -0.728   -7.1337   0.1807  -0.2030
 Q5S  O47  O  O      0  -0.780   -7.4870  -0.7157   2.2019
 Q5S  O48  O  OP    -1  -0.780   -6.9560   1.7844   1.7083
 Q5S  O49  O  O2     0  -0.634   -9.1987   0.7766   0.9923
 Q5S  O51  O  O2     0  -0.495  -10.9151   1.7295   2.1713
 Q5S  O54  O  OH1    0  -0.668  -11.2733   4.4755   1.9258
 Q5S  O56  O  OH1    0  -0.675  -13.1901   1.7383  -0.6968
 Q5S  O58  O  OH1    0  -0.669  -12.8373  -1.0312  -0.2072
 Q5S  O63  O  O      0  -0.526  -10.6009  -2.6746   3.1462
 Q5S  P42  P  P      0   1.406   -7.3060  -1.2016  -1.0641
 Q5S  P46  P  P      0   1.356   -7.6078   0.4934   1.3312
 Q5S  H1   H  HCH2   0   0.240   13.1505   1.2295   0.0642
 Q5S  H2   H  HCH2   0   0.234   14.6128   0.3382   0.3834
 Q5S  H3   H  HCH3   0   0.231   19.2476  -3.0670   0.4834
 Q5S  H4   H  HCH3   0   0.231   19.5409  -2.8849  -1.2331
 Q5S  H5   H  HCH3   0   0.236   20.3978  -1.8526  -0.0838
 Q5S  H6   H  HCH3   0   0.236   16.7195  -2.6865   0.0358
 Q5S  H7   H  HCH3   0   0.237   16.1752  -1.1957  -0.7251
 Q5S  H8   H  HCH3   0   0.239   17.0003  -2.4325  -1.6723
 Q5S  H9   H  H      0   0.222   19.5476   0.2837   0.0644
 Q5S  H10  H  HCH2   0   0.238   17.9771   1.9710  -0.6428
 Q5S  H11  H  HCH2   0   0.235   16.6925   0.8210  -0.9044
 Q5S  H12  H  HCH2   0   0.234   16.4614   0.4877   1.5537
 Q5S  H13  H  HCH2   0   0.240   17.7727   1.6041   1.8441
 Q5S  H14  H  HCH3   0   0.232   17.3939   4.0767   0.5510
 Q5S  H15  H  HCH3   0   0.236   15.8914   4.7091   1.2266
 Q5S  H16  H  HCH3   0   0.234   17.1171   3.9876   2.2765
 Q5S  H17  H  H      0   0.223   14.0564   3.2977   0.9628
 Q5S  H18  H  HCH2   0   0.239   14.1433   0.5346   2.8630
 Q5S  H19  H  HCH2   0   0.243   12.6355   1.3352   2.4896
 Q5S  H20  H  HCH3   0   0.235   13.9796  -1.9149   3.2421
 Q5S  H21  H  HCH3   0   0.237   13.0962  -2.8802   2.0537
 Q5S  H22  H  HCH3   0   0.226   14.4839  -1.9083   1.5663
 Q5S  H23  H  H      0   0.221   11.0835  -1.9456   1.4190
 Q5S  H24  H  HCH2   0   0.238    9.5292  -0.0013   1.7070
 Q5S  H25  H  HCH2   0   0.234   10.8395   1.1321   1.4533
 Q5S  H26  H  HCH2   0   0.237   11.1135   0.1919  -0.8870
 Q5S  H27  H  HCH2   0   0.241    9.7377  -0.8434  -0.6027
 Q5S  H28  H  HCH3   0   0.233   10.6984   2.4117  -1.8830
 Q5S  H29  H  HCH3   0   0.237    9.2901   3.3398  -1.3507
 Q5S  H30  H  HCH3   0   0.230   10.5570   2.8989  -0.2074
 Q5S  H31  H  H      0   0.221    7.3893   2.0702  -1.0964
 Q5S  H32  H  HCH2   0   0.237    6.3723  -0.1855  -1.2723
 Q5S  H33  H  HCH2   0   0.234    7.6991  -0.9152  -0.3908
 Q5S  H34  H  HCH2   0   0.240    7.0328   0.4053   1.6436
 Q5S  H35  H  HCH2   0   0.240    5.7018   1.1012   0.7495
 Q5S  H36  H  HCH3   0   0.235    6.4685  -1.6127   3.0172
 Q5S  H37  H  HCH3   0   0.237    5.5843  -2.9137   2.2090
 Q5S  H38  H  HCH3   0   0.230    7.1268  -2.3413   1.5695
 Q5S  H39  H  H      0   0.222    3.7289  -2.1016   1.0864
 Q5S  H40  H  HCH2   0   0.238    2.4481  -0.0998   0.3467
 Q5S  H41  H  HCH2   0   0.234    3.9046   0.7060  -0.1842
 Q5S  H42  H  HCH2   0   0.239    4.2191  -1.1314  -1.9089
 Q5S  H43  H  HCH2   0   0.241    2.6965  -1.8245  -1.4036
 Q5S  H44  H  HCH3   0   0.234    4.1309   0.4619  -3.8171
 Q5S  H45  H  HCH3   0   0.237    2.8868   1.7191  -3.7858
 Q5S  H46  H  HCH3   0   0.230    4.0622   1.5865  -2.4781
 Q5S  H47  H  H      0   0.220    0.8005   0.8829  -3.2357
 Q5S  H48  H  HCH2   0   0.240   -0.4981  -1.1392  -2.5495
 Q5S  H49  H  HCH2   0   0.232    0.6505  -1.4989  -1.2778
 Q5S  H50  H  HCH2   0   0.235    0.0385   0.6366  -0.1324
 Q5S  H51  H  HCH2   0   0.238   -1.0552   1.0345  -1.4349
 Q5S  H52  H  HCH3   0   0.230   -0.9306  -0.5743   1.8293
 Q5S  H53  H  HCH3   0   0.236   -2.0924  -1.8709   1.5248
 Q5S  H54  H  HCH3   0   0.229   -0.4514  -1.9684   0.8869
 Q5S  H55  H  H      0   0.228   -3.6784  -1.2996  -0.0803
 Q5S  H56  H  HCH2   0   0.246   -4.5018   0.3625  -1.6505
 Q5S  H57  H  HCH2   0   0.226   -2.8921   0.7381  -2.2404
 Q5S  H58  H  HCH2   0   0.233   -2.7393  -1.5549  -3.2264
 Q5S  H59  H  HCH2   0   0.246   -4.3264  -1.9333  -2.5784
 Q5S  H60  H  HCH3   0   0.235   -2.5999  -0.4758  -5.4940
 Q5S  H61  H  HCH3   0   0.238   -3.8967   0.6152  -5.9952
 Q5S  H62  H  HCH3   0   0.235   -2.8840   1.0056  -4.6041
 Q5S  H63  H  H      0   0.230   -6.0047  -0.1431  -5.3986
 Q5S  H64  H  HCH2   0   0.222   -7.5764  -1.4488  -4.1826
 Q5S  H65  H  HCH2   0   0.215   -6.2926  -2.2821  -3.3175
 Q5S  H66  H  HCH1   0   0.237   -9.8100   0.2355   2.8902
 Q5S  H67  H  HCH1   0   0.223  -10.8612   2.5333   0.2565
 Q5S  H68  H  HCH2   0   0.199  -12.8432   3.9570   0.6740
 Q5S  H69  H  HCH2   0   0.196  -12.9619   3.3189   2.3161
 Q5S  H70  H  HCH1   0   0.220  -13.3501   1.0825   1.2673
 Q5S  H71  H  HCH1   0   0.213  -11.1829   0.1300  -0.6443
 Q5S  H72  H  HCH1   0   0.251  -11.8756  -0.7698   2.1800
 Q5S  H73  H  HCH3   0   0.242   -9.3232  -4.0624   0.5698
 Q5S  H74  H  HCH3   0   0.272   -8.1199  -3.2205   1.5235
 Q5S  H75  H  HCH3   0   0.238   -9.0694  -4.5247   2.2655
 Q5S  H76  H  HNH1   0   0.441   -9.8101  -1.7124   0.2483
 Q5S  H79  H  HOH1   0   0.455  -11.7174   5.2911   2.1738
 Q5S  H80  H  HOH1   0   0.460  -13.9858   2.2310  -0.4794
 Q5S  H81  H  HOH1   0   0.447  -13.3094  -0.7020  -0.9792
 Q5S  C61  C  C      0   0.501  -10.1087  -2.6592   2.0212

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
 Q5S  O54  C53  single  1.407  0.020  1.407
 Q5S  O56  C55  single  1.412  0.020  1.412
 Q5S  C53  C52  single  1.513  0.020  1.513
 Q5S  O58  C57  single  1.407  0.020  1.407
 Q5S  C55  C57  single  1.525  0.020  1.525
 Q5S  C55  C52  single  1.533  0.020  1.533
 Q5S  C57  C59  single  1.523  0.020  1.523
 Q5S  C52  O51  single  1.417  0.020  1.417
 Q5S  O51  C50  single  1.394  0.020  1.394
 Q5S  C59  C50  single  1.536  0.020  1.536
 Q5S  C59  N60  single  1.437  0.020  1.437
 Q5S  O63  C61  double  1.228  0.020  1.228
 Q5S  C50  O49  single  1.397  0.020  1.397
 Q5S  N60  C61  single  1.342  0.020  1.342
 Q5S  C61  C62  single  1.509  0.020  1.509
 Q5S  O49  P46  single  1.651  0.020  1.651
 Q5S  O44  P42  deloc   1.495  0.020  1.495
 Q5S  P46  O47  deloc   1.495  0.020  1.495
 Q5S  P46  O45  single  1.636  0.020  1.636
 Q5S  P46  O48  deloc   1.495  0.020  1.495
 Q5S  O45  P42  single  1.638  0.020  1.638
 Q5S  P42  O43  deloc   1.509  0.020  1.509
 Q5S  P42  O41  single  1.638  0.020  1.638
 Q5S  O41  C40  single  1.425  0.020  1.425
 Q5S  C40  C39  single  1.500  0.020  1.500
 Q5S  C39  C37  double  1.336  0.020  1.336
 Q5S  C37  C38  single  1.499  0.020  1.499
 Q5S  C37  C36  single  1.503  0.020  1.503
 Q5S  C36  C35  single  1.538  0.020  1.538
 Q5S  C35  C34  single  1.496  0.020  1.496
 Q5S  C34  C32  double  1.335  0.020  1.335
 Q5S  C31  C32  single  1.506  0.020  1.506
 Q5S  C31  C30  single  1.538  0.020  1.538
 Q5S  C32  C33  single  1.501  0.020  1.501
 Q5S  C30  C29  single  1.496  0.020  1.496
 Q5S  C29  C27  double  1.335  0.020  1.335
 Q5S  C27  C28  single  1.501  0.020  1.501
 Q5S  C27  C26  single  1.506  0.020  1.506
 Q5S  C26  C25  single  1.539  0.020  1.539
 Q5S  C25  C24  single  1.496  0.020  1.496
 Q5S  C24  C22  double  1.335  0.020  1.335
 Q5S  C22  C23  single  1.501  0.020  1.501
 Q5S  C22  C21  single  1.506  0.020  1.506
 Q5S  C21  C20  single  1.538  0.020  1.538
 Q5S  C20  C19  single  1.496  0.020  1.496
 Q5S  C19  C17  double  1.335  0.020  1.335
 Q5S  C17  C18  single  1.501  0.020  1.501
 Q5S  C17  C16  single  1.506  0.020  1.506
 Q5S  C16  C15  single  1.538  0.020  1.538
 Q5S  C01  C02  single  1.501  0.020  1.501
 Q5S  C15  C14  single  1.496  0.020  1.496
 Q5S  C14  C12  double  1.335  0.020  1.335
 Q5S  C02  C03  single  1.500  0.020  1.500
 Q5S  C02  C04  double  1.335  0.020  1.335
 Q5S  C05  C04  single  1.499  0.020  1.499
 Q5S  C05  C06  single  1.538  0.020  1.538
 Q5S  C06  C07  single  1.506  0.020  1.506
 Q5S  C12  C11  single  1.507  0.020  1.507
 Q5S  C12  C13  single  1.501  0.020  1.501
 Q5S  C11  C10  single  1.537  0.020  1.537
 Q5S  C10  C09  single  1.498  0.020  1.498
 Q5S  C07  C09  double  1.335  0.020  1.335
 Q5S  C07  C08  single  1.500  0.020  1.500
 Q5S  C10  H1   single  0.970  0.020  1.090
 Q5S  C10  H2   single  0.970  0.020  1.090
 Q5S  C01  H3   single  0.970  0.020  1.090
 Q5S  C01  H4   single  0.970  0.020  1.090
 Q5S  C01  H5   single  0.970  0.020  1.090
 Q5S  C03  H6   single  0.970  0.020  1.090
 Q5S  C03  H7   single  0.970  0.020  1.090
 Q5S  C03  H8   single  0.970  0.020  1.090
 Q5S  C04  H9   single  0.930  0.020  1.080
 Q5S  C05  H10  single  0.970  0.020  1.090
 Q5S  C05  H11  single  0.970  0.020  1.090
 Q5S  C06  H12  single  0.970  0.020  1.090
 Q5S  C06  H13  single  0.970  0.020  1.090
 Q5S  C08  H14  single  0.970  0.020  1.090
 Q5S  C08  H15  single  0.970  0.020  1.090
 Q5S  C08  H16  single  0.970  0.020  1.090
 Q5S  C09  H17  single  0.930  0.020  1.080
 Q5S  C11  H18  single  0.970  0.020  1.090
 Q5S  C11  H19  single  0.970  0.020  1.090
 Q5S  C13  H20  single  0.970  0.020  1.090
 Q5S  C13  H21  single  0.970  0.020  1.090
 Q5S  C13  H22  single  0.970  0.020  1.090
 Q5S  C14  H23  single  0.930  0.020  1.080
 Q5S  C15  H24  single  0.970  0.020  1.090
 Q5S  C15  H25  single  0.970  0.020  1.090
 Q5S  C16  H26  single  0.970  0.020  1.090
 Q5S  C16  H27  single  0.970  0.020  1.090
 Q5S  C18  H28  single  0.970  0.020  1.090
 Q5S  C18  H29  single  0.970  0.020  1.090
 Q5S  C18  H30  single  0.970  0.020  1.090
 Q5S  C19  H31  single  0.930  0.020  1.080
 Q5S  C20  H32  single  0.970  0.020  1.090
 Q5S  C20  H33  single  0.970  0.020  1.090
 Q5S  C21  H34  single  0.970  0.020  1.090
 Q5S  C21  H35  single  0.970  0.020  1.090
 Q5S  C23  H36  single  0.970  0.020  1.090
 Q5S  C23  H37  single  0.970  0.020  1.090
 Q5S  C23  H38  single  0.970  0.020  1.090
 Q5S  C24  H39  single  0.930  0.020  1.080
 Q5S  C25  H40  single  0.970  0.020  1.090
 Q5S  C25  H41  single  0.970  0.020  1.090
 Q5S  C26  H42  single  0.970  0.020  1.090
 Q5S  C26  H43  single  0.970  0.020  1.090
 Q5S  C28  H44  single  0.970  0.020  1.090
 Q5S  C28  H45  single  0.970  0.020  1.090
 Q5S  C28  H46  single  0.970  0.020  1.090
 Q5S  C29  H47  single  0.930  0.020  1.080
 Q5S  C30  H48  single  0.970  0.020  1.090
 Q5S  C30  H49  single  0.970  0.020  1.090
 Q5S  C31  H50  single  0.970  0.020  1.090
 Q5S  C31  H51  single  0.970  0.020  1.090
 Q5S  C33  H52  single  0.970  0.020  1.090
 Q5S  C33  H53  single  0.970  0.020  1.090
 Q5S  C33  H54  single  0.970  0.020  1.090
 Q5S  C34  H55  single  0.930  0.020  1.080
 Q5S  C35  H56  single  0.970  0.020  1.090
 Q5S  C35  H57  single  0.970  0.020  1.090
 Q5S  C36  H58  single  0.970  0.020  1.090
 Q5S  C36  H59  single  0.970  0.020  1.090
 Q5S  C38  H60  single  0.970  0.020  1.090
 Q5S  C38  H61  single  0.970  0.020  1.090
 Q5S  C38  H62  single  0.970  0.020  1.090
 Q5S  C39  H63  single  0.930  0.020  1.080
 Q5S  C40  H64  single  0.970  0.020  1.090
 Q5S  C40  H65  single  0.970  0.020  1.090
 Q5S  C50  H66  single  0.970  0.020  1.090
 Q5S  C52  H67  single  0.970  0.020  1.090
 Q5S  C53  H68  single  0.970  0.020  1.090
 Q5S  C53  H69  single  0.970  0.020  1.090
 Q5S  C55  H70  single  0.970  0.020  1.090
 Q5S  C57  H71  single  0.970  0.020  1.090
 Q5S  C59  H72  single  0.970  0.020  1.090
 Q5S  C62  H73  single  0.970  0.020  1.090
 Q5S  C62  H74  single  0.970  0.020  1.090
 Q5S  C62  H75  single  0.970  0.020  1.090
 Q5S  N60  H76  single  0.890  0.020  1.040
 Q5S  O54  H79  single  0.850  0.020  0.980
 Q5S  O56  H80  single  0.850  0.020  0.980
 Q5S  O58  H81  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
 Q5S  H2   C10  H1   105.64  3.000
 Q5S  H2   C10  C11  109.23  3.000
 Q5S  H1   C10  C11  108.77  3.000
 Q5S  H2   C10  C09  111.09  3.000
 Q5S  H1   C10  C09  109.34  3.000
 Q5S  C11  C10  C09  112.51  3.000
 Q5S  H5   C01  H4   108.03  3.000
 Q5S  H5   C01  H3   108.02  3.000
 Q5S  H4   C01  H3   106.41  3.000
 Q5S  H5   C01  C02  112.14  3.000
 Q5S  H4   C01  C02  110.89  3.000
 Q5S  H3   C01  C02  111.10  3.000
 Q5S  C04  C02  C03  124.22  3.000
 Q5S  C04  C02  C01  121.27  3.000
 Q5S  C03  C02  C01  114.51  3.000
 Q5S  H8   C03  H7   107.83  3.000
 Q5S  H8   C03  H6   106.30  3.000
 Q5S  H7   C03  H6   107.58  3.000
 Q5S  H8   C03  C02  110.88  3.000
 Q5S  H7   C03  C02  113.60  3.000
 Q5S  H6   C03  C02  110.34  3.000
 Q5S  H9   C04  C05  115.49  3.000
 Q5S  H9   C04  C02  117.62  3.000
 Q5S  C05  C04  C02  126.85  3.000
 Q5S  H11  C05  H10  105.86  3.000
 Q5S  H11  C05  C06  109.00  3.000
 Q5S  H10  C05  C06  109.13  3.000
 Q5S  H11  C05  C04  111.41  3.000
 Q5S  H10  C05  C04  109.07  3.000
 Q5S  C06  C05  C04  112.17  3.000
 Q5S  H13  C06  H12  105.99  3.000
 Q5S  H13  C06  C07  109.32  3.000
 Q5S  H12  C06  C07  111.14  3.000
 Q5S  H13  C06  C05  109.04  3.000
 Q5S  H12  C06  C05  108.71  3.000
 Q5S  C07  C06  C05  112.42  3.000
 Q5S  C09  C07  C08  121.71  3.000
 Q5S  C08  C07  C06  115.61  3.000
 Q5S  C09  C07  C06  122.67  3.000
 Q5S  H16  C08  H15  108.17  3.000
 Q5S  H16  C08  H14  106.32  3.000
 Q5S  H15  C08  H14  107.86  3.000
 Q5S  H16  C08  C07  110.85  3.000
 Q5S  H15  C08  C07  112.16  3.000
 Q5S  H14  C08  C07  111.24  3.000
 Q5S  H17  C09  C07  118.30  3.000
 Q5S  H17  C09  C10  115.77  3.000
 Q5S  C07  C09  C10  125.90  3.000
 Q5S  H19  C11  H18  106.10  3.000
 Q5S  H19  C11  C12  111.46  3.000
 Q5S  H18  C11  C12  109.46  3.000
 Q5S  H19  C11  C10  109.16  3.000
 Q5S  H18  C11  C10  108.62  3.000
 Q5S  C12  C11  C10  111.85  3.000
 Q5S  C14  C12  C13  121.26  3.000
 Q5S  C13  C12  C11  115.29  3.000
 Q5S  C14  C12  C11  123.39  3.000
 Q5S  H22  C13  H21  107.60  3.000
 Q5S  H22  C13  H20  106.26  3.000
 Q5S  H21  C13  H20  108.16  3.000
 Q5S  H22  C13  C12  111.18  3.000
 Q5S  H21  C13  C12  112.15  3.000
 Q5S  H20  C13  C12  111.22  3.000
 Q5S  H23  C14  C15  115.19  3.000
 Q5S  H23  C14  C12  117.90  3.000
 Q5S  C15  C14  C12  126.84  3.000
 Q5S  H25  C15  H24  106.39  3.000
 Q5S  H25  C15  C16  109.51  3.000
 Q5S  H24  C15  C16  108.16  3.000
 Q5S  H25  C15  C14  111.24  3.000
 Q5S  H24  C15  C14  109.93  3.000
 Q5S  C16  C15  C14  111.44  3.000
 Q5S  H27  C16  H26  105.93  3.000
 Q5S  H27  C16  C17  111.58  3.000
 Q5S  H26  C16  C17  109.22  3.000
 Q5S  H27  C16  C15  108.96  3.000
 Q5S  H26  C16  C15  108.64  3.000
 Q5S  C17  C16  C15  112.27  3.000
 Q5S  C19  C17  C18  121.15  3.000
 Q5S  C18  C17  C16  114.99  3.000
 Q5S  C19  C17  C16  123.83  3.000
 Q5S  H30  C18  H29  107.65  3.000
 Q5S  H30  C18  H28  106.40  3.000
 Q5S  H29  C18  H28  108.26  3.000
 Q5S  H30  C18  C17  111.13  3.000
 Q5S  H29  C18  C17  112.13  3.000
 Q5S  H28  C18  C17  111.03  3.000
 Q5S  H31  C19  C20  115.09  3.000
 Q5S  H31  C19  C17  117.65  3.000
 Q5S  C20  C19  C17  127.22  3.000
 Q5S  H33  C20  H32  106.48  3.000
 Q5S  H33  C20  C21  109.47  3.000
 Q5S  H32  C20  C21  108.27  3.000
 Q5S  H33  C20  C19  111.18  3.000
 Q5S  H32  C20  C19  109.51  3.000
 Q5S  C21  C20  C19  111.76  3.000
 Q5S  H35  C21  H34  106.20  3.000
 Q5S  H35  C21  C22  111.43  3.000
 Q5S  H34  C21  C22  109.24  3.000
 Q5S  H35  C21  C20  109.09  3.000
 Q5S  H34  C21  C20  108.64  3.000
 Q5S  C22  C21  C20  112.04  3.000
 Q5S  C24  C22  C23  121.41  3.000
 Q5S  C23  C22  C21  114.95  3.000
 Q5S  C24  C22  C21  123.60  3.000
 Q5S  H38  C23  H37  107.88  3.000
 Q5S  H38  C23  H36  106.26  3.000
 Q5S  H37  C23  H36  108.22  3.000
 Q5S  H38  C23  C22  110.99  3.000
 Q5S  H37  C23  C22  112.32  3.000
 Q5S  H36  C23  C22  110.92  3.000
 Q5S  H39  C24  C25  115.24  3.000
 Q5S  H39  C24  C22  117.80  3.000
 Q5S  C25  C24  C22  126.91  3.000
 Q5S  H41  C25  H40  106.03  3.000
 Q5S  H41  C25  C26  109.41  3.000
 Q5S  H40  C25  C26  108.29  3.000
 Q5S  H41  C25  C24  111.40  3.000
 Q5S  H40  C25  C24  109.80  3.000
 Q5S  C26  C25  C24  111.72  3.000
 Q5S  H43  C26  H42  106.13  3.000
 Q5S  H43  C26  C27  111.55  3.000
 Q5S  H42  C26  C27  109.18  3.000
 Q5S  H43  C26  C25  109.10  3.000
 Q5S  H42  C26  C25  108.68  3.000
 Q5S  C27  C26  C25  111.99  3.000
 Q5S  C29  C27  C28  121.34  3.000
 Q5S  C28  C27  C26  114.93  3.000
 Q5S  C29  C27  C26  123.68  3.000
 Q5S  H46  C28  H45  107.70  3.000
 Q5S  H46  C28  H44  106.31  3.000
 Q5S  H45  C28  H44  108.25  3.000
 Q5S  H46  C28  C27  110.93  3.000
 Q5S  H45  C28  C27  112.31  3.000
 Q5S  H44  C28  C27  111.08  3.000
 Q5S  H47  C29  C30  114.79  3.000
 Q5S  H47  C29  C27  117.91  3.000
 Q5S  C30  C29  C27  127.24  3.000
 Q5S  H49  C30  H48  106.37  3.000
 Q5S  H49  C30  C31  109.82  3.000
 Q5S  H48  C30  C31  108.20  3.000
 Q5S  H49  C30  C29  111.41  3.000
 Q5S  H48  C30  C29  109.67  3.000
 Q5S  C31  C30  C29  111.20  3.000
 Q5S  H51  C31  H50  106.00  3.000
 Q5S  H51  C31  C32  111.27  3.000
 Q5S  H50  C31  C32  109.68  3.000
 Q5S  H51  C31  C30  108.67  3.000
 Q5S  H50  C31  C30  108.54  3.000
 Q5S  C32  C31  C30  112.44  3.000
 Q5S  C34  C32  C33  121.38  3.000
 Q5S  C33  C32  C31  115.11  3.000
 Q5S  C34  C32  C31  123.48  3.000
 Q5S  H54  C33  H53  107.71  3.000
 Q5S  H54  C33  H52  106.27  3.000
 Q5S  H53  C33  H52  108.10  3.000
 Q5S  H54  C33  C32  111.41  3.000
 Q5S  H53  C33  C32  112.16  3.000
 Q5S  H52  C33  C32  110.94  3.000
 Q5S  H55  C34  C35  114.13  3.000
 Q5S  H55  C34  C32  118.72  3.000
 Q5S  C35  C34  C32  127.11  3.000
 Q5S  H57  C35  H56  107.03  3.000
 Q5S  H57  C35  C36  109.72  3.000
 Q5S  H56  C35  C36  108.07  3.000
 Q5S  H57  C35  C34  111.49  3.000
 Q5S  H56  C35  C34  108.98  3.000
 Q5S  C36  C35  C34  111.39  3.000
 Q5S  H59  C36  H58  106.87  3.000
 Q5S  H59  C36  C37  111.31  3.000
 Q5S  H58  C36  C37  109.35  3.000
 Q5S  H59  C36  C35  108.12  3.000
 Q5S  H58  C36  C35  108.75  3.000
 Q5S  C37  C36  C35  112.26  3.000
 Q5S  C39  C37  C38  121.26  3.000
 Q5S  C38  C37  C36  115.66  3.000
 Q5S  C39  C37  C36  123.05  3.000
 Q5S  H62  C38  H61  107.86  3.000
 Q5S  H62  C38  H60  106.47  3.000
 Q5S  H61  C38  H60  108.14  3.000
 Q5S  H62  C38  C37  111.13  3.000
 Q5S  H61  C38  C37  112.12  3.000
 Q5S  H60  C38  C37  110.89  3.000
 Q5S  H63  C39  C40  116.80  3.000
 Q5S  H63  C39  C37  118.51  3.000
 Q5S  C40  C39  C37  124.66  3.000
 Q5S  H65  C40  H64  106.89  3.000
 Q5S  H65  C40  O41  110.71  3.000
 Q5S  H64  C40  O41  109.53  3.000
 Q5S  H65  C40  C39  110.23  3.000
 Q5S  H64  C40  C39  109.76  3.000
 Q5S  O41  C40  C39  109.68  3.000
 Q5S  H66  C50  O51  105.80  3.000
 Q5S  H66  C50  O49  111.46  3.000
 Q5S  O51  C50  O49  110.27  3.000
 Q5S  H66  C50  C59  108.95  3.000
 Q5S  O49  C50  C59  109.15  3.000
 Q5S  O51  C50  C59  111.18  3.000
 Q5S  H67  C52  O51  110.67  3.000
 Q5S  H67  C52  C55  108.69  3.000
 Q5S  O51  C52  C55  109.76  3.000
 Q5S  H67  C52  C53  108.65  3.000
 Q5S  O51  C52  C53  107.33  3.000
 Q5S  C55  C52  C53  111.74  3.000
 Q5S  H69  C53  H68  107.06  3.000
 Q5S  H69  C53  O54  111.86  3.000
 Q5S  H68  C53  O54  111.23  3.000
 Q5S  H69  C53  C52  109.10  3.000
 Q5S  H68  C53  C52  108.35  3.000
 Q5S  O54  C53  C52  109.14  3.000
 Q5S  H70  C55  O56  110.92  3.000
 Q5S  H70  C55  C57  108.09  3.000
 Q5S  O56  C55  C57  107.22  3.000
 Q5S  H70  C55  C52  108.41  3.000
 Q5S  C57  C55  C52  110.56  3.000
 Q5S  O56  C55  C52  111.60  3.000
 Q5S  H71  C57  O58  110.50  3.000
 Q5S  H71  C57  C59  108.83  3.000
 Q5S  O58  C57  C59  108.34  3.000
 Q5S  H71  C57  C55  108.20  3.000
 Q5S  C59  C57  C55  109.63  3.000
 Q5S  O58  C57  C55  111.31  3.000
 Q5S  H72  C59  N60  109.10  3.000
 Q5S  H72  C59  C57  108.40  3.000
 Q5S  N60  C59  C57  110.99  3.000
 Q5S  H72  C59  C50  107.49  3.000
 Q5S  N60  C59  C50  110.62  3.000
 Q5S  C57  C59  C50  110.14  3.000
 Q5S  H75  C62  H74  109.24  3.000
 Q5S  H75  C62  H73  109.34  3.000
 Q5S  H74  C62  H73  106.91  3.000
 Q5S  H75  C62  C61  110.68  3.000
 Q5S  H74  C62  C61  108.63  3.000
 Q5S  H73  C62  C61  111.93  3.000
 Q5S  H76  N60  C61  117.15  3.000
 Q5S  H76  N60  C59  116.67  3.000
 Q5S  C61  N60  C59  122.40  3.000
 Q5S  P42  O41  C40  119.07  3.000
 Q5S  P46  O45  P42  128.61  3.000
 Q5S  P46  O49  C50  122.44  3.000
 Q5S  C52  O51  C50  115.20  3.000
 Q5S  H79  O54  C53  107.92  3.000
 Q5S  H80  O56  C55  109.22  3.000
 Q5S  H81  O58  C57  107.51  3.000
 Q5S  O45  P42  O44  111.20  3.000
 Q5S  O45  P42  O43  110.51  3.000
 Q5S  O44  P42  O43  119.36  3.000
 Q5S  O43  P42  O41  108.35  3.000
 Q5S  O45  P42  O41   93.35  3.000
 Q5S  O44  P42  O41  110.98  3.000
 Q5S  O49  P46  O48  108.90  3.000
 Q5S  O48  P46  O47  121.09  3.000
 Q5S  O49  P46  O47  109.65  3.000
 Q5S  O48  P46  O45  105.98  3.000
 Q5S  O47  P46  O45  111.60  3.000
 Q5S  O49  P46  O45   96.87  3.000
 Q5S  O63  C61  N60  123.75  3.000
 Q5S  N60  C61  C62  114.05  3.000
 Q5S  O63  C61  C62  122.19  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
 Q5S  CONST_01  O63  C61  N60  C59     0.00   0.0  0
 Q5S  CONST_02  C62  C61  N60  C59   180.00   0.0  0
 Q5S  CONST_03  H76  N60  C61  C62     0.00   0.0  0
 Q5S  Var_01    O47  P46  O49  C50    36.25  30.0  3
 Q5S  Var_02    C06  C07  C09  C10     1.75   0.0  2
 Q5S  Var_03    C05  C04  C02  C01  -179.25   0.0  2
 Q5S  Var_04    C15  C14  C12  C11     0.92   0.0  2
 Q5S  Var_05    C20  C19  C17  C16     0.64   0.0  2
 Q5S  Var_06    C25  C24  C22  C21     0.80   0.0  2
 Q5S  Var_07    C30  C29  C27  C26     0.99   0.0  2
 Q5S  Var_08    C35  C34  C32  C31    -0.10   0.0  2
 Q5S  Var_09    C40  C39  C37  C36    -0.12   0.0  2
 Q5S  Var_10    C14  C12  C11  C10   -86.18  30.0  2
 Q5S  Var_11    C06  C05  C04  C02    93.75  30.0  2
 Q5S  Var_12    C07  C06  C05  C04   175.85  30.0  3
 Q5S  Var_13    C09  C07  C06  C05    91.13  30.0  3
 Q5S  Var_14    C11  C10  C09  C07    96.52  30.0  1
 Q5S  Var_15    C12  C11  C10  C09  -176.06  30.0  1
 Q5S  Var_16    C16  C15  C14  C12   110.98  30.0  2
 Q5S  Var_17    C17  C16  C15  C14  -175.61  30.0  2
 Q5S  Var_18    C19  C17  C16  C15   -91.89  30.0  1
 Q5S  Var_19    C21  C20  C19  C17   108.69  30.0  1
 Q5S  Var_20    C22  C21  C20  C19  -178.74  30.0  2
 Q5S  Var_21    C24  C22  C21  C20   -88.91  30.0  1
 Q5S  Var_22    C26  C25  C24  C22   108.38  30.0  2
 Q5S  Var_23    C27  C26  C25  C24  -175.32  30.0  1
 Q5S  Var_24    C29  C27  C26  C25   -89.49  30.0  2
 Q5S  Var_25    C31  C30  C29  C27   112.01  30.0  1
 Q5S  Var_26    C32  C31  C30  C29   177.33  30.0  2
 Q5S  Var_27    C34  C32  C31  C30   -92.58  30.0  3
 Q5S  Var_28    C36  C35  C34  C32   105.12  30.0  2
 Q5S  Var_29    C37  C36  C35  C34   177.56  30.0  1
 Q5S  Var_30    C39  C37  C36  C35   -97.53  30.0  1
 Q5S  Var_31    O41  C40  C39  C37    74.38  30.0  1
 Q5S  Var_32    O44  P42  O41  C40    54.01  30.0  2
 Q5S  Var_33    H6   C03  C02  C01    56.79  30.0  3
 Q5S  Var_34    H3   C01  C02  C03   -60.02  30.0  3
 Q5S  Var_35    H14  C08  C07  C06    55.87  30.0  3
 Q5S  Var_36    H20  C13  C12  C11    60.49  30.0  3
 Q5S  Var_37    H28  C18  C17  C16    59.59  30.0  3
 Q5S  Var_38    H36  C23  C22  C21    63.78  30.0  3
 Q5S  Var_39    H44  C28  C27  C26    62.00  30.0  3
 Q5S  Var_40    H52  C33  C32  C31    61.53  30.0  3
 Q5S  Var_41    H60  C38  C37  C36    60.81  30.0  3
 Q5S  Var_42    H73  C62  C61  N60   -44.90  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
 Q5S  chir_01  C50  O51  C59  O49  negativ
 Q5S  chir_02  C52  O51  C55  C53  negativ
 Q5S  chir_03  C55  O56  C52  C57  positiv
 Q5S  chir_04  C57  O58  C55  C59  negativ
 Q5S  chir_05  C59  N60  C57  C50  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
 Q5S  plan-1  C59  0.020
 Q5S  plan-1  C62  0.020
 Q5S  plan-1  N60  0.020
 Q5S  plan-1  O63  0.020
 Q5S  plan-1  H76  0.020
 Q5S  plan-1  C61  0.020
 Q5S  plan-2  C01  0.020
 Q5S  plan-2  C02  0.020
 Q5S  plan-2  C03  0.020
 Q5S  plan-2  C04  0.020
 Q5S  plan-2  C05  0.020
 Q5S  plan-2  H9   0.020
 Q5S  plan-3  C10  0.020
 Q5S  plan-3  C06  0.020
 Q5S  plan-3  C07  0.020
 Q5S  plan-3  C08  0.020
 Q5S  plan-3  C09  0.020
 Q5S  plan-3  H17  0.020
 Q5S  plan-4  C36  0.020
 Q5S  plan-4  C37  0.020
 Q5S  plan-4  C38  0.020
 Q5S  plan-4  C39  0.020
 Q5S  plan-4  C40  0.020
 Q5S  plan-4  H63  0.020
 Q5S  plan-5  C31  0.020
 Q5S  plan-5  C32  0.020
 Q5S  plan-5  C33  0.020
 Q5S  plan-5  C34  0.020
 Q5S  plan-5  C35  0.020
 Q5S  plan-5  H55  0.020
 Q5S  plan-6  C26  0.020
 Q5S  plan-6  C27  0.020
 Q5S  plan-6  C28  0.020
 Q5S  plan-6  C29  0.020
 Q5S  plan-6  C30  0.020
 Q5S  plan-6  H47  0.020
 Q5S  plan-7  C21  0.020
 Q5S  plan-7  C22  0.020
 Q5S  plan-7  C23  0.020
 Q5S  plan-7  C24  0.020
 Q5S  plan-7  C25  0.020
 Q5S  plan-7  H39  0.020
 Q5S  plan-8  C16  0.020
 Q5S  plan-8  C17  0.020
 Q5S  plan-8  C18  0.020
 Q5S  plan-8  C19  0.020
 Q5S  plan-8  C20  0.020
 Q5S  plan-8  H31  0.020
 Q5S  plan-9  C11  0.020
 Q5S  plan-9  C12  0.020
 Q5S  plan-9  C13  0.020
 Q5S  plan-9  C14  0.020
 Q5S  plan-9  C15  0.020
 Q5S  plan-9  H23  0.020

