# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:16:00 2022
#   Inital geometry file: a 278 line input string
#   Ligand name: (~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=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
 6S8  6S8  (~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide  ligand  130  51  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6S8
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
 6S8  C1   C  CH2   0  -0.139    3.8943    3.9087  -0.9935
 6S8  C2   C  CH1   0  -0.190    3.4395    2.5185  -0.5795
 6S8  N2   N  NH1   0  -0.639    2.0231    2.5232  -0.2950
 6S8  C3   C  CH1   0   0.020    4.2249    1.9720   0.6380
 6S8  O3   O  OH1   0  -0.654    5.6089    2.0793   0.4327
 6S8  C4   C  C1    0  -0.269    3.7850    0.5781   0.9897
 6S8  C5   C  C1    0  -0.204    4.5959   -0.4425   1.2504
 6S8  C6   C  CH2   0  -0.478    4.1369   -1.8164   1.6249
 6S8  C7   C  CH2   0  -0.418    4.7665   -2.9106   0.7641
 6S8  C8   C  CH2   0  -0.414    4.3345   -4.3084   1.1888
 6S8  C9   C  CH2   0  -0.413    5.0192   -5.4198   0.4039
 6S8  C10  C  CH2   0  -0.412    4.5793   -6.8129   0.8370
 6S8  C11  C  CH2   0  -0.412    5.2883   -7.9335   0.0875
 6S8  C12  C  CH2   0  -0.412    4.8440   -9.3231   0.5269
 6S8  C13  C  CH2   0  -0.412    5.5617  -10.4485  -0.2072
 6S8  C14  C  CH2   0  -0.411    5.1151  -11.8360   0.2363
 6S8  C15  C  CH2   0  -0.412    5.8358  -12.9640  -0.4908
 6S8  C16  C  CH2   0  -0.406    5.3877  -14.3503  -0.0450
 6S8  C17  C  CH2   0  -0.420    6.1092  -15.4807  -0.7682
 6S8  C18  C  CH3   0  -0.661    5.6531  -16.8605  -0.3141
 6S8  C1A  C  CH1   0   0.309    3.7627    6.1332  -0.1980
 6S8  O1A  O  O2    0  -0.508    3.6224    4.7913   0.0797
 6S8  C2A  C  CH1   0  -0.031    3.0283    6.9272   0.8807
 6S8  O2A  O  OH1   0  -0.669    1.6404    6.6965   0.8374
 6S8  C3A  C  CH1   0   0.004    3.2532    8.4142   0.6386
 6S8  O3A  O  OH1   0  -0.674    2.7073    9.2084   1.6622
 6S8  C4A  C  CH1   0  -0.002    4.7463    8.7200   0.5552
 6S8  O4A  O  OH1   0  -0.671    5.3904    8.5151   1.7878
 6S8  O5A  O  OH1   0  -0.670    7.3362    7.3006  -1.7309
 6S8  C5M  C  CH1   0  -0.018    5.3783    7.8091  -0.4909
 6S8  C6A  C  CH2   0  -0.155    6.8739    8.0107  -0.6064
 6S8  O6A  O  O2    0  -0.493    5.1291    6.4505  -0.1919
 6S8  CAA  C  C     0   0.562    1.0986    1.7985  -0.9560
 6S8  OAA  O  O     0  -0.495    1.3674    1.0820  -1.9096
 6S8  CAB  C  CH2   0  -0.581   -0.3038    1.9122  -0.4006
 6S8  CAC  C  CH2   0  -0.414   -1.3882    1.8974  -1.4692
 6S8  CAD  C  CH2   0  -0.415   -2.7812    1.9955  -0.8602
 6S8  CAE  C  CH2   0  -0.413   -3.8932    1.9818  -1.9007
 6S8  CAF  C  CH2   0  -0.413   -5.2824    2.1144  -1.2889
 6S8  CAG  C  CH2   0  -0.414   -6.3989    2.0758  -2.3241
 6S8  CAH  C  CH2   0  -0.488   -7.7878    2.2569  -1.7097
 6S8  CAI  C  C1    0  -0.212   -8.8693    2.2193  -2.7437
 6S8  CAJ  C  C1    0  -0.215   -9.9005    1.3781  -2.8127
 6S8  CAK  C  CH2   0  -0.489  -10.2677    0.2969  -1.8441
 6S8  CAL  C  CH2   0  -0.412  -11.6254    0.5590  -1.1894
 6S8  CAM  C  CH2   0  -0.413  -12.0313   -0.5255  -0.2000
 6S8  CAN  C  CH2   0  -0.412  -13.3904   -0.2684   0.4387
 6S8  CAO  C  CH2   0  -0.411  -13.7864   -1.3220   1.4651
 6S8  CAP  C  CH2   0  -0.406  -15.1478   -1.0607   2.0971
 6S8  CAQ  C  CH2   0  -0.419  -15.5386   -2.0963   3.1440
 6S8  CAR  C  CH3   0  -0.662  -16.9008   -1.8218   3.7662
 6S8  H1   H  HCH2  0   0.229    4.9566    3.9035  -1.2487
 6S8  H2   H  HCH2  0   0.231    3.3371    4.2160  -1.8871
 6S8  H3   H  HCH1  0   0.276    3.6034    1.8511  -1.4292
 6S8  H4   H  HNH1  0   0.391    1.7111    3.1056   0.4654
 6S8  H5   H  HCH1  0   0.245    4.0027    2.6224   1.4926
 6S8  H6   H  HOH1  0   0.447    5.8618    1.4668  -0.2680
 6S8  H7   H  H     0   0.243    2.7122    0.4241   1.0584
 6S8  H8   H  H     0   0.231    5.6737   -0.3023   1.2123
 6S8  H9   H  HCH2  0   0.229    4.4045   -2.0059   2.6711
 6S8  H10  H  HCH2  0   0.228    3.0460   -1.8774   1.5691
 6S8  H11  H  HCH2  0   0.217    4.5064   -2.7469  -0.2863
 6S8  H12  H  HCH2  0   0.213    5.8575   -2.8325   0.8249
 6S8  H13  H  HCH2  0   0.208    4.5439   -4.4396   2.2563
 6S8  H14  H  HCH2  0   0.210    3.2481   -4.4009   1.0807
 6S8  H15  H  HCH2  0   0.208    4.8195   -5.2918  -0.6656
 6S8  H16  H  HCH2  0   0.207    6.1048   -5.3293   0.5222
 6S8  H17  H  HCH2  0   0.206    4.7566   -6.9286   1.9122
 6S8  H18  H  HCH2  0   0.207    3.4968   -6.9104   0.6979
 6S8  H19  H  HCH2  0   0.206    5.1144   -7.8204  -0.9884
 6S8  H20  H  HCH2  0   0.206    6.3704   -7.8369   0.2304
 6S8  H21  H  HCH2  0   0.206    5.0088   -9.4308   1.6049
 6S8  H22  H  HCH2  0   0.206    3.7632   -9.4223   0.3759
 6S8  H23  H  HCH2  0   0.206    5.3980  -10.3424  -1.2854
 6S8  H24  H  HCH2  0   0.206    6.6423  -10.3497  -0.0549
 6S8  H25  H  HCH2  0   0.206    5.2751  -11.9397   1.3154
 6S8  H26  H  HCH2  0   0.206    4.0350  -11.9356   0.0808
 6S8  H27  H  HCH2  0   0.206    5.6762  -12.8612  -1.5700
 6S8  H28  H  HCH2  0   0.206    6.9159  -12.8647  -0.3348
 6S8  H29  H  HCH2  0   0.205    5.5454  -14.4522   1.0347
 6S8  H30  H  HCH2  0   0.205    4.3079  -14.4503  -0.2025
 6S8  H31  H  HCH2  0   0.210    5.9514  -15.3787  -1.8465
 6S8  H32  H  HCH2  0   0.210    7.1876  -15.3804  -0.6102
 6S8  H33  H  HCH3  0   0.215    4.5851  -17.0000  -0.4916
 6S8  H34  H  HCH3  0   0.225    6.1824  -17.6539  -0.8430
 6S8  H35  H  HCH3  0   0.215    5.8287  -17.0010   0.7541
 6S8  H36  H  HCH1  0   0.183    3.3305    6.3760  -1.1883
 6S8  H37  H  HCH1  0   0.228    3.4501    6.6546   1.8576
 6S8  H38  H  HOH1  0   0.455    1.4567    5.8458   1.2457
 6S8  H39  H  HCH1  0   0.214    2.8069    8.6711  -0.3354
 6S8  H40  H  HOH1  0   0.455    1.7978    8.9301   1.8150
 6S8  H41  H  HCH1  0   0.235    4.8663    9.7584   0.2117
 6S8  H42  H  HOH1  0   0.453    4.9184    9.0214   2.4576
 6S8  H43  H  HOH1  0   0.456    8.2883    7.4204  -1.7862
 6S8  H44  H  HCH1  0   0.228    4.9218    8.0739  -1.4587
 6S8  H45  H  HCH2  0   0.207    7.3659    7.6785   0.3149
 6S8  H46  H  HCH2  0   0.203    7.0612    9.0879  -0.7032
 6S8  H47  H  HCH2  0   0.268   -0.4480    1.0648   0.2790
 6S8  H48  H  HCH2  0   0.244   -0.4009    2.8087   0.2173
 6S8  H49  H  HCH2  0   0.223   -1.2352    2.7312  -2.1612
 6S8  H50  H  HCH2  0   0.224   -1.3104    0.9836  -2.0632
 6S8  H51  H  HCH2  0   0.212   -2.9294    1.1671  -0.1587
 6S8  H52  H  HCH2  0   0.211   -2.8536    2.9120  -0.2639
 6S8  H53  H  HCH2  0   0.209   -3.7341    2.7971  -2.6148
 6S8  H54  H  HCH2  0   0.209   -3.8368    1.0548  -2.4821
 6S8  H55  H  HCH2  0   0.210   -5.4367    1.3120  -0.5594
 6S8  H56  H  HCH2  0   0.209   -5.3406    3.0519  -0.7243
 6S8  H57  H  HCH2  0   0.212   -6.2306    2.8576  -3.0724
 6S8  H58  H  HCH2  0   0.216   -6.3643    1.1243  -2.8643
 6S8  H59  H  HCH2  0   0.229   -7.9503    1.4951  -0.9450
 6S8  H60  H  HCH2  0   0.227   -7.8164    3.2228  -1.1921
 6S8  H61  H  H     0   0.226   -8.7749    2.9623  -3.5318
 6S8  H62  H  H     0   0.227  -10.5861    1.4918  -3.6492
 6S8  H63  H  HCH2  0   0.227  -10.3137   -0.6617  -2.3732
 6S8  H64  H  HCH2  0   0.228   -9.5069    0.1832  -1.0683
 6S8  H65  H  HCH2  0   0.215  -11.5958    1.5259  -0.6768
 6S8  H66  H  HCH2  0   0.212  -12.3911    0.6498  -1.9674
 6S8  H67  H  HCH2  0   0.209  -12.0441   -1.4972  -0.7062
 6S8  H68  H  HCH2  0   0.208  -11.2700   -0.6017   0.5842
 6S8  H69  H  HCH2  0   0.206  -13.3837    0.7173   0.9177
 6S8  H70  H  HCH2  0   0.207  -14.1549   -0.2180  -0.3446
 6S8  H71  H  HCH2  0   0.206  -13.7894   -2.3104   0.9918
 6S8  H72  H  HCH2  0   0.206  -13.0244   -1.3656   2.2513
 6S8  H73  H  HCH2  0   0.205  -15.1488   -0.0653   2.5558
 6S8  H74  H  HCH2  0   0.206  -15.9129   -1.0317   1.3131
 6S8  H75  H  HCH2  0   0.210  -15.5370   -3.0913   2.6877
 6S8  H76  H  HCH2  0   0.210  -14.7763   -2.1226   3.9289
 6S8  H77  H  HCH3  0   0.215  -16.9232   -0.8407   4.2449
 6S8  H78  H  HCH3  0   0.216  -17.6895   -1.8363   3.0117
 6S8  H79  H  HCH3  0   0.225  -17.1547   -2.5642   4.5238

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
 6S8  C6A  O5A  single  1.408  0.020  1.408
 6S8  C6A  C5M  single  1.514  0.020  1.514
 6S8  C4A  C5M  single  1.524  0.020  1.524
 6S8  C4A  O4A  single  1.406  0.020  1.406
 6S8  C4A  C3A  single  1.526  0.020  1.526
 6S8  C5M  O6A  single  1.413  0.020  1.413
 6S8  C3A  O3A  single  1.406  0.020  1.406
 6S8  C3A  C2A  single  1.523  0.020  1.523
 6S8  O6A  C1A  single  1.403  0.020  1.403
 6S8  C2A  C1A  single  1.528  0.020  1.528
 6S8  C2A  O2A  single  1.408  0.020  1.408
 6S8  C1A  O1A  single  1.377  0.020  1.377
 6S8  O1A  C1   single  1.416  0.020  1.416
 6S8  C1   C2   single  1.520  0.020  1.520
 6S8  C2   N2   single  1.445  0.020  1.445
 6S8  C2   C3   single  1.549  0.020  1.549
 6S8  N2   CAA  single  1.348  0.020  1.348
 6S8  CAA  OAA  double  1.223  0.020  1.223
 6S8  CAA  CAB  single  1.513  0.020  1.513
 6S8  O3   C3   single  1.403  0.020  1.403
 6S8  CAB  CAC  single  1.523  0.020  1.523
 6S8  C3   C4   single  1.503  0.020  1.503
 6S8  CAC  CAD  single  1.523  0.020  1.523
 6S8  C4   C5   double  1.329  0.020  1.329
 6S8  CAD  CAE  single  1.523  0.020  1.523
 6S8  C5   C6   single  1.496  0.020  1.496
 6S8  CAE  CAF  single  1.524  0.020  1.524
 6S8  CAG  CAF  single  1.523  0.020  1.523
 6S8  CAG  CAH  single  1.530  0.020  1.530
 6S8  C6   C7   single  1.528  0.020  1.528
 6S8  C7   C8   single  1.523  0.020  1.523
 6S8  CAH  CAI  single  1.497  0.020  1.497
 6S8  CAI  CAJ  double  1.333  0.020  1.333
 6S8  C8   C9   single  1.523  0.020  1.523
 6S8  CAJ  CAK  single  1.497  0.020  1.497
 6S8  C10  C9   single  1.524  0.020  1.524
 6S8  C10  C11  single  1.523  0.020  1.523
 6S8  CAK  CAL  single  1.530  0.020  1.530
 6S8  C12  C11  single  1.524  0.020  1.524
 6S8  C12  C13  single  1.523  0.020  1.523
 6S8  CAL  CAM  single  1.523  0.020  1.523
 6S8  C13  C14  single  1.524  0.020  1.524
 6S8  CAN  CAM  single  1.524  0.020  1.524
 6S8  CAN  CAO  single  1.523  0.020  1.523
 6S8  CAR  CAQ  single  1.523  0.020  1.523
 6S8  C14  C15  single  1.523  0.020  1.523
 6S8  CAP  CAQ  single  1.524  0.020  1.524
 6S8  CAP  CAO  single  1.524  0.020  1.524
 6S8  C15  C16  single  1.524  0.020  1.524
 6S8  C16  C17  single  1.524  0.020  1.524
 6S8  C18  C17  single  1.522  0.020  1.522
 6S8  C1   H1   single  0.970  0.020  1.090
 6S8  C1   H2   single  0.970  0.020  1.090
 6S8  C2   H3   single  0.970  0.020  1.090
 6S8  N2   H4   single  0.860  0.020  1.020
 6S8  C3   H5   single  0.970  0.020  1.090
 6S8  O3   H6   single  0.850  0.020  0.980
 6S8  C4   H7   single  0.930  0.020  1.080
 6S8  C5   H8   single  0.930  0.020  1.080
 6S8  C6   H9   single  0.970  0.020  1.090
 6S8  C6   H10  single  0.970  0.020  1.090
 6S8  C7   H11  single  0.970  0.020  1.090
 6S8  C7   H12  single  0.970  0.020  1.090
 6S8  C8   H13  single  0.970  0.020  1.090
 6S8  C8   H14  single  0.970  0.020  1.090
 6S8  C9   H15  single  0.970  0.020  1.090
 6S8  C9   H16  single  0.970  0.020  1.090
 6S8  C10  H17  single  0.970  0.020  1.090
 6S8  C10  H18  single  0.970  0.020  1.090
 6S8  C11  H19  single  0.970  0.020  1.090
 6S8  C11  H20  single  0.970  0.020  1.090
 6S8  C12  H21  single  0.970  0.020  1.090
 6S8  C12  H22  single  0.970  0.020  1.090
 6S8  C13  H23  single  0.970  0.020  1.090
 6S8  C13  H24  single  0.970  0.020  1.090
 6S8  C14  H25  single  0.970  0.020  1.090
 6S8  C14  H26  single  0.970  0.020  1.090
 6S8  C15  H27  single  0.970  0.020  1.090
 6S8  C15  H28  single  0.970  0.020  1.090
 6S8  C16  H29  single  0.970  0.020  1.090
 6S8  C16  H30  single  0.970  0.020  1.090
 6S8  C17  H31  single  0.970  0.020  1.090
 6S8  C17  H32  single  0.970  0.020  1.090
 6S8  C18  H33  single  0.970  0.020  1.090
 6S8  C18  H34  single  0.970  0.020  1.090
 6S8  C18  H35  single  0.970  0.020  1.090
 6S8  C1A  H36  single  0.970  0.020  1.090
 6S8  C2A  H37  single  0.970  0.020  1.090
 6S8  O2A  H38  single  0.850  0.020  0.980
 6S8  C3A  H39  single  0.970  0.020  1.090
 6S8  O3A  H40  single  0.850  0.020  0.980
 6S8  C4A  H41  single  0.970  0.020  1.090
 6S8  O4A  H42  single  0.850  0.020  0.980
 6S8  O5A  H43  single  0.850  0.020  0.980
 6S8  C5M  H44  single  0.970  0.020  1.090
 6S8  C6A  H45  single  0.970  0.020  1.090
 6S8  C6A  H46  single  0.970  0.020  1.090
 6S8  CAB  H47  single  0.970  0.020  1.090
 6S8  CAB  H48  single  0.970  0.020  1.090
 6S8  CAC  H49  single  0.970  0.020  1.090
 6S8  CAC  H50  single  0.970  0.020  1.090
 6S8  CAD  H51  single  0.970  0.020  1.090
 6S8  CAD  H52  single  0.970  0.020  1.090
 6S8  CAE  H53  single  0.970  0.020  1.090
 6S8  CAE  H54  single  0.970  0.020  1.090
 6S8  CAF  H55  single  0.970  0.020  1.090
 6S8  CAF  H56  single  0.970  0.020  1.090
 6S8  CAG  H57  single  0.970  0.020  1.090
 6S8  CAG  H58  single  0.970  0.020  1.090
 6S8  CAH  H59  single  0.970  0.020  1.090
 6S8  CAH  H60  single  0.970  0.020  1.090
 6S8  CAI  H61  single  0.930  0.020  1.080
 6S8  CAJ  H62  single  0.930  0.020  1.080
 6S8  CAK  H63  single  0.970  0.020  1.090
 6S8  CAK  H64  single  0.970  0.020  1.090
 6S8  CAL  H65  single  0.970  0.020  1.090
 6S8  CAL  H66  single  0.970  0.020  1.090
 6S8  CAM  H67  single  0.970  0.020  1.090
 6S8  CAM  H68  single  0.970  0.020  1.090
 6S8  CAN  H69  single  0.970  0.020  1.090
 6S8  CAN  H70  single  0.970  0.020  1.090
 6S8  CAO  H71  single  0.970  0.020  1.090
 6S8  CAO  H72  single  0.970  0.020  1.090
 6S8  CAP  H73  single  0.970  0.020  1.090
 6S8  CAP  H74  single  0.970  0.020  1.090
 6S8  CAQ  H75  single  0.970  0.020  1.090
 6S8  CAQ  H76  single  0.970  0.020  1.090
 6S8  CAR  H77  single  0.970  0.020  1.090
 6S8  CAR  H78  single  0.970  0.020  1.090
 6S8  CAR  H79  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
 6S8  H2   C1   H1   107.75  3.000
 6S8  H2   C1   O1A  110.20  3.000
 6S8  H1   C1   O1A  111.51  3.000
 6S8  H2   C1   C2   109.03  3.000
 6S8  H1   C1   C2   110.50  3.000
 6S8  O1A  C1   C2   107.83  3.000
 6S8  H3   C2   C3   108.64  3.000
 6S8  H3   C2   N2   107.59  3.000
 6S8  C3   C2   N2   110.10  3.000
 6S8  H3   C2   C1   107.57  3.000
 6S8  C3   C2   C1   112.65  3.000
 6S8  N2   C2   C1   110.12  3.000
 6S8  H4   N2   CAA  117.94  3.000
 6S8  H4   N2   C2   117.01  3.000
 6S8  CAA  N2   C2   125.04  3.000
 6S8  H5   C3   C4   107.96  3.000
 6S8  H5   C3   O3   105.57  3.000
 6S8  C4   C3   O3   113.19  3.000
 6S8  H5   C3   C2   107.49  3.000
 6S8  C4   C3   C2   111.27  3.000
 6S8  O3   C3   C2   111.00  3.000
 6S8  H6   O3   C3   108.44  3.000
 6S8  H7   C4   C5   118.77  3.000
 6S8  H7   C4   C3   115.81  3.000
 6S8  C5   C4   C3   125.39  3.000
 6S8  H8   C5   C6   115.54  3.000
 6S8  H8   C5   C4   119.92  3.000
 6S8  C6   C5   C4   124.54  3.000
 6S8  H10  C6   H9   106.40  3.000
 6S8  H10  C6   C7   110.01  3.000
 6S8  H9   C6   C7   108.25  3.000
 6S8  H10  C6   C5   110.15  3.000
 6S8  H9   C6   C5   108.83  3.000
 6S8  C7   C6   C5   112.97  3.000
 6S8  H12  C7   H11  106.22  3.000
 6S8  H12  C7   C8   109.42  3.000
 6S8  H11  C7   C8   109.72  3.000
 6S8  H12  C7   C6   109.15  3.000
 6S8  H11  C7   C6   109.61  3.000
 6S8  C8   C7   C6   112.53  3.000
 6S8  H14  C8   H13  105.99  3.000
 6S8  H14  C8   C9   109.47  3.000
 6S8  H13  C8   C9   109.19  3.000
 6S8  H14  C8   C7   109.34  3.000
 6S8  H13  C8   C7   109.10  3.000
 6S8  C9   C8   C7   113.48  3.000
 6S8  H16  C9   H15  106.05  3.000
 6S8  H16  C9   C10  109.32  3.000
 6S8  H15  C9   C10  109.37  3.000
 6S8  H16  C9   C8   109.23  3.000
 6S8  H15  C9   C8   109.62  3.000
 6S8  C10  C9   C8   113.01  3.000
 6S8  H18  C10  H17  105.97  3.000
 6S8  H18  C10  C11  109.38  3.000
 6S8  H17  C10  C11  109.26  3.000
 6S8  H18  C10  C9   109.30  3.000
 6S8  H17  C10  C9   109.19  3.000
 6S8  C11  C10  C9   113.47  3.000
 6S8  H20  C11  H19  106.00  3.000
 6S8  H20  C11  C12  109.31  3.000
 6S8  H19  C11  C12  109.33  3.000
 6S8  H20  C11  C10  109.31  3.000
 6S8  H19  C11  C10  109.48  3.000
 6S8  C12  C11  C10  113.16  3.000
 6S8  H22  C12  H21  105.96  3.000
 6S8  H22  C12  C13  109.35  3.000
 6S8  H21  C12  C13  109.31  3.000
 6S8  H22  C12  C11  109.29  3.000
 6S8  H21  C12  C11  109.24  3.000
 6S8  C13  C12  C11  113.42  3.000
 6S8  H24  C13  H23  105.99  3.000
 6S8  H24  C13  C14  109.31  3.000
 6S8  H23  C13  C14  109.32  3.000
 6S8  H24  C13  C12  109.34  3.000
 6S8  H23  C13  C12  109.41  3.000
 6S8  C14  C13  C12  113.23  3.000
 6S8  H26  C14  H25  105.96  3.000
 6S8  H26  C14  C15  109.35  3.000
 6S8  H25  C14  C15  109.33  3.000
 6S8  H26  C14  C13  109.29  3.000
 6S8  H25  C14  C13  109.27  3.000
 6S8  C15  C14  C13  113.38  3.000
 6S8  H28  C15  H27  105.97  3.000
 6S8  H28  C15  C16  109.31  3.000
 6S8  H27  C15  C16  109.32  3.000
 6S8  H28  C15  C14  109.34  3.000
 6S8  H27  C15  C14  109.38  3.000
 6S8  C16  C15  C14  113.26  3.000
 6S8  H30  C16  H29  105.95  3.000
 6S8  H30  C16  C17  109.31  3.000
 6S8  H29  C16  C17  109.30  3.000
 6S8  H30  C16  C15  109.32  3.000
 6S8  H29  C16  C15  109.31  3.000
 6S8  C17  C16  C15  113.39  3.000
 6S8  H32  C17  H31  106.00  3.000
 6S8  H32  C17  C18  109.58  3.000
 6S8  H31  C17  C18  109.58  3.000
 6S8  H32  C17  C16  109.27  3.000
 6S8  H31  C17  C16  109.28  3.000
 6S8  C18  C17  C16  112.89  3.000
 6S8  H35  C18  H34  107.63  3.000
 6S8  H35  C18  H33  107.46  3.000
 6S8  H34  C18  H33  107.64  3.000
 6S8  H35  C18  C17  111.12  3.000
 6S8  H34  C18  C17  111.67  3.000
 6S8  H33  C18  C17  111.13  3.000
 6S8  H36  C1A  O6A  109.54  3.000
 6S8  H36  C1A  C2A  109.26  3.000
 6S8  O6A  C1A  C2A  110.35  3.000
 6S8  H36  C1A  O1A  110.74  3.000
 6S8  C2A  C1A  O1A  108.36  3.000
 6S8  O6A  C1A  O1A  108.58  3.000
 6S8  C1A  O1A  C1   115.78  3.000
 6S8  H37  C2A  C3A  109.08  3.000
 6S8  H37  C2A  O2A  111.43  3.000
 6S8  C3A  C2A  O2A  107.50  3.000
 6S8  H37  C2A  C1A  108.33  3.000
 6S8  O2A  C2A  C1A  111.54  3.000
 6S8  C3A  C2A  C1A  108.92  3.000
 6S8  H38  O2A  C2A  108.69  3.000
 6S8  H39  C3A  C4A  107.53  3.000
 6S8  H39  C3A  O3A  110.77  3.000
 6S8  C4A  C3A  O3A  107.85  3.000
 6S8  H39  C3A  C2A  107.96  3.000
 6S8  O3A  C3A  C2A  112.23  3.000
 6S8  C4A  C3A  C2A  110.40  3.000
 6S8  H40  O3A  C3A  108.60  3.000
 6S8  H41  C4A  C5M  107.73  3.000
 6S8  H41  C4A  O4A  111.18  3.000
 6S8  C5M  C4A  O4A  108.95  3.000
 6S8  H41  C4A  C3A  108.23  3.000
 6S8  O4A  C4A  C3A  111.78  3.000
 6S8  C5M  C4A  C3A  108.86  3.000
 6S8  H42  O4A  C4A  107.98  3.000
 6S8  H43  O5A  C6A  107.96  3.000
 6S8  H44  C5M  O6A  110.10  3.000
 6S8  H44  C5M  C6A  108.07  3.000
 6S8  O6A  C5M  C6A  108.56  3.000
 6S8  H44  C5M  C4A  106.70  3.000
 6S8  O6A  C5M  C4A  110.87  3.000
 6S8  C6A  C5M  C4A  112.49  3.000
 6S8  H46  C6A  H45  107.15  3.000
 6S8  H46  C6A  C5M  107.82  3.000
 6S8  H45  C6A  C5M  109.82  3.000
 6S8  H46  C6A  O5A  111.62  3.000
 6S8  H45  C6A  O5A  111.78  3.000
 6S8  C5M  C6A  O5A  108.56  3.000
 6S8  C5M  O6A  C1A  112.85  3.000
 6S8  CAB  CAA  OAA  122.30  3.000
 6S8  CAB  CAA  N2   114.54  3.000
 6S8  OAA  CAA  N2   123.14  3.000
 6S8  H48  CAB  H47  105.78  3.000
 6S8  H48  CAB  CAC  109.96  3.000
 6S8  H47  CAB  CAC  109.51  3.000
 6S8  H48  CAB  CAA  110.59  3.000
 6S8  H47  CAB  CAA  106.95  3.000
 6S8  CAC  CAB  CAA  113.69  3.000
 6S8  H50  CAC  H49  106.47  3.000
 6S8  H50  CAC  CAD  109.65  3.000
 6S8  H49  CAC  CAD  109.36  3.000
 6S8  H50  CAC  CAB  109.81  3.000
 6S8  H49  CAC  CAB  109.68  3.000
 6S8  CAD  CAC  CAB  111.72  3.000
 6S8  H52  CAD  H51  105.97  3.000
 6S8  H52  CAD  CAE  109.34  3.000
 6S8  H51  CAD  CAE  109.38  3.000
 6S8  H52  CAD  CAC  109.38  3.000
 6S8  H51  CAD  CAC  109.32  3.000
 6S8  CAE  CAD  CAC  113.19  3.000
 6S8  H54  CAE  H53  106.04  3.000
 6S8  H54  CAE  CAF  109.49  3.000
 6S8  H53  CAE  CAF  109.23  3.000
 6S8  H54  CAE  CAD  109.43  3.000
 6S8  H53  CAE  CAD  109.43  3.000
 6S8  CAF  CAE  CAD  112.99  3.000
 6S8  H56  CAF  H55  106.02  3.000
 6S8  H56  CAF  CAG  109.45  3.000
 6S8  H55  CAF  CAG  109.32  3.000
 6S8  H56  CAF  CAE  109.26  3.000
 6S8  H55  CAF  CAE  109.39  3.000
 6S8  CAG  CAF  CAE  113.16  3.000
 6S8  H58  CAG  H57  106.17  3.000
 6S8  H58  CAG  CAH  109.26  3.000
 6S8  H57  CAG  CAH  109.24  3.000
 6S8  H58  CAG  CAF  109.53  3.000
 6S8  H57  CAG  CAF  109.49  3.000
 6S8  CAH  CAG  CAF  112.93  3.000
 6S8  H60  CAH  H59  106.27  3.000
 6S8  H60  CAH  CAI  109.24  3.000
 6S8  H59  CAH  CAI  111.03  3.000
 6S8  H60  CAH  CAG  108.52  3.000
 6S8  H59  CAH  CAG  109.51  3.000
 6S8  CAI  CAH  CAG  112.06  3.000
 6S8  H61  CAI  CAJ  117.46  3.000
 6S8  H61  CAI  CAH  114.89  3.000
 6S8  CAJ  CAI  CAH  127.65  3.000
 6S8  H62  CAJ  CAK  114.74  3.000
 6S8  H62  CAJ  CAI  117.49  3.000
 6S8  CAK  CAJ  CAI  127.74  3.000
 6S8  H64  CAK  H63  106.32  3.000
 6S8  H64  CAK  CAL  109.38  3.000
 6S8  H63  CAK  CAL  108.62  3.000
 6S8  H64  CAK  CAJ  111.33  3.000
 6S8  H63  CAK  CAJ  109.24  3.000
 6S8  CAL  CAK  CAJ  111.76  3.000
 6S8  H66  CAL  H65  106.15  3.000
 6S8  H66  CAL  CAM  109.52  3.000
 6S8  H65  CAL  CAM  109.38  3.000
 6S8  H66  CAL  CAK  109.30  3.000
 6S8  H65  CAL  CAK  109.13  3.000
 6S8  CAM  CAL  CAK  113.11  3.000
 6S8  H68  CAM  H67  106.09  3.000
 6S8  H68  CAM  CAN  109.36  3.000
 6S8  H67  CAM  CAN  109.44  3.000
 6S8  H68  CAM  CAL  109.23  3.000
 6S8  H67  CAM  CAL  109.54  3.000
 6S8  CAN  CAM  CAL  112.95  3.000
 6S8  H70  CAN  H69  105.98  3.000
 6S8  H70  CAN  CAO  109.40  3.000
 6S8  H69  CAN  CAO  109.22  3.000
 6S8  H70  CAN  CAM  109.30  3.000
 6S8  H69  CAN  CAM  109.24  3.000
 6S8  CAO  CAN  CAM  113.43  3.000
 6S8  H72  CAO  H71  106.02  3.000
 6S8  H72  CAO  CAP  109.30  3.000
 6S8  H71  CAO  CAP  109.36  3.000
 6S8  H72  CAO  CAN  109.28  3.000
 6S8  H71  CAO  CAN  109.48  3.000
 6S8  CAP  CAO  CAN  113.15  3.000
 6S8  H74  CAP  H73  105.95  3.000
 6S8  H74  CAP  CAQ  109.30  3.000
 6S8  H73  CAP  CAQ  109.24  3.000
 6S8  H74  CAP  CAO  109.37  3.000
 6S8  H73  CAP  CAO  109.28  3.000
 6S8  CAQ  CAP  CAO  113.43  3.000
 6S8  H76  CAQ  H75  106.03  3.000
 6S8  H76  CAQ  CAR  109.54  3.000
 6S8  H75  CAQ  CAR  109.61  3.000
 6S8  H76  CAQ  CAP  109.30  3.000
 6S8  H75  CAQ  CAP  109.33  3.000
 6S8  CAR  CAQ  CAP  112.81  3.000
 6S8  H79  CAR  H78  107.63  3.000
 6S8  H79  CAR  H77  107.59  3.000
 6S8  H78  CAR  H77  107.47  3.000
 6S8  H79  CAR  CAQ  111.67  3.000
 6S8  H78  CAR  CAQ  111.20  3.000
 6S8  H77  CAR  CAQ  111.07  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
 6S8  CONST_01  OAA  CAA  N2   C2      0.00   0.0  0
 6S8  CONST_02  CAB  CAA  N2   C2    180.00   0.0  0
 6S8  CONST_03  H4   N2   CAA  OAA   180.00   0.0  0
 6S8  Var_01    H1   C1   O1A  C1A    68.94  30.0  3
 6S8  Var_02    C6   C5   C4   C3    178.74   0.0  2
 6S8  Var_03    CAK  CAJ  CAI  CAH     2.76   0.0  2
 6S8  Var_04    CAC  CAB  CAA  N2    143.67  30.0  3
 6S8  Var_05    C7   C6   C5   C4    128.24  30.0  3
 6S8  Var_06    C8   C7   C6   C5    177.77  30.0  3
 6S8  Var_07    C9   C8   C7   C6   -176.25  30.0  3
 6S8  Var_08    C10  C9   C8   C7   -179.99  30.0  3
 6S8  Var_09    C11  C10  C9   C8   -178.28  30.0  2
 6S8  Var_10    C12  C11  C10  C9    179.95  30.0  3
 6S8  Var_11    C13  C12  C11  C10  -179.30  30.0  1
 6S8  Var_12    C14  C13  C12  C11   179.95  30.0  3
 6S8  Var_13    C15  C14  C13  C12  -179.71  30.0  3
 6S8  Var_14    C16  C15  C14  C13   179.97  30.0  3
 6S8  Var_15    C17  C16  C15  C14  -179.86  30.0  3
 6S8  Var_16    C18  C17  C16  C15   179.99  30.0  3
 6S8  Var_17    CAD  CAC  CAB  CAA   179.25  30.0  3
 6S8  Var_18    CAE  CAD  CAC  CAB  -179.93  30.0  3
 6S8  Var_19    CAF  CAE  CAD  CAC  -178.60  30.0  3
 6S8  Var_20    CAG  CAF  CAE  CAD  -178.96  30.0  3
 6S8  Var_21    CAH  CAG  CAF  CAE  -178.05  30.0  2
 6S8  Var_22    CAI  CAH  CAG  CAF   179.85  30.0  3
 6S8  Var_23    CAJ  CAI  CAH  CAG   120.98  30.0  3
 6S8  Var_24    CAL  CAK  CAJ  CAI   116.65  30.0  3
 6S8  Var_25    CAM  CAL  CAK  CAJ   179.84  30.0  3
 6S8  Var_26    CAN  CAM  CAL  CAK  -179.39  30.0  3
 6S8  Var_27    CAO  CAN  CAM  CAL  -178.06  30.0  3
 6S8  Var_28    CAP  CAO  CAN  CAM  -179.85  30.0  3
 6S8  Var_29    CAQ  CAP  CAO  CAN  -178.90  30.0  2
 6S8  Var_30    CAR  CAQ  CAP  CAO  -180.00  30.0  3
 6S8  Var_31    H33  C18  C17  C16    59.86  30.0  3
 6S8  Var_32    H77  CAR  CAQ  CAP   -58.95  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
 6S8  chir_01  C2   C1   N2   C3   positiv
 6S8  chir_02  C3   O3   C2   C4   negativ
 6S8  chir_03  C1A  O6A  O1A  C2A  negativ
 6S8  chir_04  C2A  O2A  C1A  C3A  negativ
 6S8  chir_05  C3A  O3A  C2A  C4A  positiv
 6S8  chir_06  C4A  O4A  C3A  C5M  positiv
 6S8  chir_07  C5M  O6A  C4A  C6A  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6S8  plan-1  C2   0.020
 6S8  plan-1  N2   0.020
 6S8  plan-1  CAA  0.020
 6S8  plan-1  OAA  0.020
 6S8  plan-1  CAB  0.020
 6S8  plan-1  H4   0.020
 6S8  plan-2  C3   0.020
 6S8  plan-2  C4   0.020
 6S8  plan-2  C5   0.020
 6S8  plan-2  C6   0.020
 6S8  plan-2  H7   0.020
 6S8  plan-2  H8   0.020
 6S8  plan-3  CAH  0.020
 6S8  plan-3  CAI  0.020
 6S8  plan-3  CAJ  0.020
 6S8  plan-3  CAK  0.020
 6S8  plan-3  H61  0.020
 6S8  plan-3  H62  0.020

