# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 13:33:02 2020
#   Inital geometry file: a 297 line input string
#   Ligand name: 2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC(CCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
#
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
 6ZL  6ZL  '2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}-2-octyldecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  ligand  145  65  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6ZL
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
 6ZL  C05  C  CH2   0  -0.411   -1.2079   5.7614   2.2715
 6ZL  C06  C  CH2   0  -0.408   -0.9587   4.3326   2.7394
 6ZL  C07  C  CH2   0  -0.438   -0.5341   3.3991   1.6119
 6ZL  C08  C  CH2   0  -0.393   -0.3234   1.9678   2.0949
 6ZL  C09  C  CT    0  -0.186   -0.0404   0.9070   1.0122
 6ZL  C10  C  CH2   0  -0.395    0.3392  -0.4040   1.7260
 6ZL  C11  C  CH2   0  -0.455    0.5872  -1.6306   0.8551
 6ZL  C12  C  CH2   0  -0.409    0.8205  -2.8799   1.6973
 6ZL  C13  C  CH2   0  -0.416    1.2775  -4.0799   0.8777
 6ZL  C14  C  CH2   0  -0.412    1.4897  -5.3330   1.7176
 6ZL  C15  C  CH2   0  -0.406    2.1536  -6.4713   0.9541
 6ZL  C16  C  CH2   0  -0.420    2.3477  -7.7270   1.7955
 6ZL  C17  C  CH3   0  -0.662    3.0659  -8.8390   1.0440
 6ZL  C18  C  CH2   0  -0.143   -1.2692   0.7073   0.1209
 6ZL  O19  O  O2    0  -0.500   -2.3001   0.1100   0.8811
 6ZL  C20  C  CH1   0   0.305   -3.3415  -0.4453   0.1780
 6ZL  O21  O  O2    0  -0.493   -4.2622   0.5653  -0.1393
 6ZL  C22  C  CH1   0  -0.011   -5.3719   0.1081  -0.8852
 6ZL  C23  C  CH2   0  -0.185   -6.1935   1.3211  -1.2642
 6ZL  O24  O  OH1   0  -0.669   -5.3993   2.1642  -2.0665
 6ZL  C25  C  CH1   0   0.018   -6.1583  -0.9032  -0.0369
 6ZL  O26  O  O2    0  -0.518   -7.2258  -1.4679  -0.7605
 6ZL  C27  C  CH1   0   0.221   -8.5446  -1.1391  -0.4178
 6ZL  O28  O  O2    0  -0.494   -9.1516  -0.3755  -1.4101
 6ZL  C29  C  CH1   0  -0.014   -9.2814  -0.9958  -2.6815
 6ZL  C30  C  CH2   0  -0.161   -9.9553   0.0090  -3.5919
 6ZL  O31  O  OH1   0  -0.663   -9.1050   1.1205  -3.7449
 6ZL  C32  C  CH1   0   0.032  -10.0860  -2.2909  -2.5610
 6ZL  O33  O  OH1   0  -0.673  -10.1056  -2.9014  -3.8283
 6ZL  C34  C  CH1   0  -0.010   -9.4587  -3.1944  -1.5062
 6ZL  O35  O  OH1   0  -0.676  -10.2865  -4.3267  -1.3719
 6ZL  C36  C  CH1   0  -0.012   -9.3286  -2.4325  -0.1899
 6ZL  O37  O  OH1   0  -0.691   -8.7848  -3.2207   0.8343
 6ZL  C38  C  CH1   0   0.013   -5.2318  -2.0432   0.3733
 6ZL  O39  O  OH1   0  -0.671   -5.9541  -2.9186   1.2086
 6ZL  C40  C  CH1   0  -0.030   -3.9983  -1.4934   1.0711
 6ZL  O41  O  OH1   0  -0.668   -3.1303  -2.5698   1.3200
 6ZL  C42  C  CH2   0  -0.146    1.0789   1.3527   0.0734
 6ZL  O43  O  O2    0  -0.497    2.2365   1.6643   0.8260
 6ZL  C44  C  CH1   0   0.297    3.4327   1.4920   0.1699
 6ZL  O45  O  O2    0  -0.480    3.7732   0.1316   0.2295
 6ZL  C46  C  CH1   0  -0.010    4.9607  -0.1892  -0.4613
 6ZL  C47  C  CH2   0  -0.172    5.1185  -1.6944  -0.4176
 6ZL  O48  O  OH1   0  -0.660    4.0423  -2.2797  -1.1138
 6ZL  C49  C  CH1   0   0.013    6.1355   0.5468   0.2019
 6ZL  O50  O  O2    0  -0.516    7.3314   0.3710  -0.5206
 6ZL  C51  C  CH1   0   0.222    8.3518  -0.4322   0.0096
 6ZL  O52  O  O2    0  -0.494    8.5761  -1.5483  -0.7892
 6ZL  C53  C  CH1   0  -0.012    9.0100  -1.2871  -2.1163
 6ZL  C54  C  CH2   0  -0.161    9.1595  -2.6302  -2.7983
 6ZL  O55  O  OH1   0  -0.664    7.8946  -3.2465  -2.8583
 6ZL  C56  C  CH1   0   0.031   10.3193  -0.4974  -2.0957
 6ZL  O57  O  OH1   0  -0.673   10.6654  -0.2017  -3.4266
 6ZL  C58  C  CH1   0  -0.009   10.1426   0.7658  -1.2619
 6ZL  O59  O  OH1   0  -0.677   11.3946   1.4098  -1.1984
 6ZL  C60  C  CH1   0  -0.014    9.6320   0.3976   0.1285
 6ZL  O61  O  OH1   0  -0.692    9.4787   1.5174   0.9577
 6ZL  C62  C  CH1   0   0.015    5.8457   2.0446   0.2391
 6ZL  O63  O  OH1   0  -0.672    6.8902   2.6759   0.9445
 6ZL  C64  C  CH1   0  -0.027    4.4961   2.3160   0.8856
 6ZL  O65  O  OH1   0  -0.667    4.2424   3.6938   0.7841
 6ZL  H1   H  HCH2  0   0.206   -0.2927   6.1621   1.8217
 6ZL  H2   H  HCH2  0   0.206   -1.9579   5.7502   1.4726
 6ZL  H4   H  HCH2  0   0.208   -0.1945   4.3324   3.5246
 6ZL  H5   H  HCH2  0   0.206   -1.8710   3.9430   3.2046
 6ZL  H6   H  HCH2  0   0.212   -1.2965   3.4310   0.8265
 6ZL  H7   H  HCH2  0   0.217    0.3859   3.7812   1.1587
 6ZL  H8   H  HCH2  0   0.225    0.4988   1.9587   2.8166
 6ZL  H9   H  HCH2  0   0.221   -1.2081   1.6483   2.6537
 6ZL  H10  H  HCH2  0   0.226    1.2377  -0.2186   2.3213
 6ZL  H11  H  HCH2  0   0.215   -0.4464  -0.6303   2.4534
 6ZL  H12  H  HCH2  0   0.205   -0.2565  -1.8128   0.1809
 6ZL  H13  H  HCH2  0   0.239    1.4631  -1.4730   0.2198
 6ZL  H14  H  HCH2  0   0.207    1.5786  -2.6672   2.4593
 6ZL  H15  H  HCH2  0   0.200   -0.0938  -3.1336   2.2469
 6ZL  H16  H  HCH2  0   0.206    0.5497  -4.2853   0.0851
 6ZL  H17  H  HCH2  0   0.206    2.2112  -3.8148   0.3710
 6ZL  H18  H  HCH2  0   0.204    2.1061  -5.0806   2.5878
 6ZL  H19  H  HCH2  0   0.207    0.5282  -5.6717   2.1190
 6ZL  H20  H  HCH2  0   0.206    1.5608  -6.7185   0.0663
 6ZL  H21  H  HCH2  0   0.204    3.1270  -6.1324   0.5813
 6ZL  H22  H  HCH2  0   0.209    2.9115  -7.4706   2.6981
 6ZL  H23  H  HCH2  0   0.210    1.3730  -8.0858   2.1404
 6ZL  H24  H  HCH3  0   0.225    3.1832  -9.7313   1.6600
 6ZL  H25  H  HCH3  0   0.215    2.5158  -9.1275   0.1463
 6ZL  H26  H  HCH3  0   0.216    4.0616  -8.5209   0.7292
 6ZL  H27  H  HCH2  0   0.231   -1.6022   1.6656  -0.2928
 6ZL  H28  H  HCH2  0   0.221   -1.0175   0.0661  -0.7342
 6ZL  H29  H  HCH1  0   0.188   -2.9828  -0.9289  -0.7506
 6ZL  H30  H  HCH1  0   0.227   -5.0341  -0.3984  -1.8046
 6ZL  H31  H  HCH2  0   0.236   -7.0906   0.9952  -1.7957
 6ZL  H32  H  HCH2  0   0.193   -6.5261   1.8262  -0.3454
 6ZL  H33  H  HOH1  0   0.455   -5.9712   2.8398  -2.4408
 6ZL  H34  H  HCH1  0   0.240   -6.5255  -0.3928   0.8663
 6ZL  H35  H  HCH1  0   0.253   -8.5622  -0.5235   0.4893
 6ZL  H36  H  HCH1  0   0.229   -8.2905  -1.2326  -3.0944
 6ZL  H37  H  HCH2  0   0.211  -10.1633  -0.4766  -4.5509
 6ZL  H38  H  HCH2  0   0.196  -10.9242   0.2887  -3.1553
 6ZL  H39  H  HOH1  0   0.456   -9.5330   1.7437  -4.3384
 6ZL  H40  H  HCH1  0   0.211  -11.1065  -2.0366  -2.2299
 6ZL  H41  H  HOH1  0   0.455  -10.6217  -3.7116  -3.7640
 6ZL  H42  H  HCH1  0   0.211   -8.4558  -3.4873  -1.8526
 6ZL  H43  H  HOH1  0   0.453   -9.8623  -4.9381  -0.7613
 6ZL  H44  H  HCH1  0   0.237  -10.3342  -2.1447   0.1384
 6ZL  H45  H  HOH1  0   0.450   -7.8155  -3.2289   0.7660
 6ZL  H46  H  HCH1  0   0.232   -4.9092  -2.5610  -0.5435
 6ZL  H47  H  HOH1  0   0.467   -5.4442  -3.7267   1.3283
 6ZL  H48  H  HCH1  0   0.227   -4.3101  -1.0006   2.0047
 6ZL  H49  H  HOH1  0   0.458   -2.3991  -2.2513   1.8591
 6ZL  H50  H  HCH2  0   0.237    1.2848   0.5557  -0.6482
 6ZL  H51  H  HCH2  0   0.225    0.7698   2.2344  -0.5017
 6ZL  H52  H  HCH1  0   0.190    3.3630   1.8164  -0.8855
 6ZL  H53  H  HCH1  0   0.225    4.8951   0.1344  -1.5134
 6ZL  H54  H  HCH2  0   0.228    6.0767  -1.9675  -0.8694
 6ZL  H55  H  HCH2  0   0.196    5.1471  -2.0156   0.6329
 6ZL  H56  H  HOH1  0   0.454    4.1850  -3.2296  -1.1350
 6ZL  H57  H  HCH1  0   0.240    6.2463   0.1773   1.2320
 6ZL  H58  H  HCH1  0   0.252    8.0630  -0.8178   0.9947
 6ZL  H59  H  HCH1  0   0.229    8.2552  -0.7003  -2.6574
 6ZL  H60  H  HCH2  0   0.212    9.5780  -2.4696  -3.7973
 6ZL  H61  H  HCH2  0   0.195    9.8843  -3.2375  -2.2377
 6ZL  H62  H  HOH1  0   0.456    7.9891  -4.0681  -3.3482
 6ZL  H63  H  HCH1  0   0.210   11.0928  -1.1183  -1.6150
 6ZL  H64  H  HOH1  0   0.455   11.4927   0.2908  -3.4202
 6ZL  H65  H  HCH1  0   0.211    9.4033   1.4090  -1.7639
 6ZL  H66  H  HOH1  0   0.453   11.2841   2.2311  -0.7079
 6ZL  H67  H  HCH1  0   0.236   10.3829  -0.2420   0.6067
 6ZL  H68  H  HOH1  0   0.452    8.6391   1.9652   0.7581
 6ZL  H69  H  HCH1  0   0.231    5.8103   2.4051  -0.8004
 6ZL  H70  H  HOH1  0   0.468    6.8222   3.6283   0.8184
 6ZL  H71  H  HCH1  0   0.225    4.5342   1.9872   1.9354
 6ZL  H72  H  HOH1  0   0.454    3.4578   3.8961   1.3035
 6ZL  C1   C  CH2   0  -0.412   -1.6746   6.6895   3.3856
 6ZL  C2   C  CH2   0  -0.406   -1.9678   8.1067   2.9078
 6ZL  C3   C  CH2   0  -0.419   -2.4623   9.0272   4.0166
 6ZL  C4   C  CH3   0  -0.662   -2.7691  10.4366   3.5289
 6ZL  H3   H  HCH2  0   0.205   -2.5764   6.2726   3.8479
 6ZL  H73  H  HCH2  0   0.207   -0.9172   6.7219   4.1767
 6ZL  H74  H  HCH2  0   0.205   -1.0647   8.5336   2.4572
 6ZL  H75  H  HCH2  0   0.205   -2.7160   8.0699   2.1080
 6ZL  H76  H  HCH2  0   0.209   -3.3604   8.5953   4.4695
 6ZL  H77  H  HCH2  0   0.210   -1.7136   9.0711   4.8138
 6ZL  H78  H  HCH3  0   0.215   -1.8810  10.9135   3.1099
 6ZL  H79  H  HCH3  0   0.215   -3.5344  10.4267   2.7507
 6ZL  H80  H  HCH3  0   0.225   -3.1314  11.0705   4.3394

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
 6ZL  C05  C06  single  1.524  0.020  1.524
 6ZL  C17  C16  single  1.522  0.020  1.522
 6ZL  C15  C16  single  1.524  0.020  1.524
 6ZL  C15  C14  single  1.523  0.020  1.523
 6ZL  C06  C07  single  1.524  0.020  1.524
 6ZL  C14  C13  single  1.523  0.020  1.523
 6ZL  C13  C12  single  1.523  0.020  1.523
 6ZL  C07  C08  single  1.525  0.020  1.525
 6ZL  C11  C12  single  1.525  0.020  1.525
 6ZL  C11  C10  single  1.525  0.020  1.525
 6ZL  C08  C09  single  1.542  0.020  1.542
 6ZL  C10  C09  single  1.540  0.020  1.540
 6ZL  O35  C34  single  1.409  0.020  1.409
 6ZL  O37  C36  single  1.402  0.020  1.402
 6ZL  C09  C18  single  1.531  0.020  1.531
 6ZL  C09  C42  single  1.527  0.020  1.527
 6ZL  O41  C40  single  1.405  0.020  1.405
 6ZL  C18  O19  single  1.413  0.020  1.413
 6ZL  C36  C34  single  1.526  0.020  1.526
 6ZL  C36  C27  single  1.530  0.020  1.530
 6ZL  C20  C40  single  1.526  0.020  1.526
 6ZL  C20  O19  single  1.374  0.020  1.374
 6ZL  C20  O21  single  1.403  0.020  1.403
 6ZL  C34  C32  single  1.524  0.020  1.524
 6ZL  C40  C38  single  1.520  0.020  1.520
 6ZL  C42  O43  single  1.416  0.020  1.416
 6ZL  O21  C22  single  1.413  0.020  1.413
 6ZL  O43  C44  single  1.375  0.020  1.375
 6ZL  C32  O33  single  1.407  0.020  1.407
 6ZL  C32  C29  single  1.529  0.020  1.529
 6ZL  O26  C27  single  1.402  0.020  1.402
 6ZL  O26  C25  single  1.408  0.020  1.408
 6ZL  C27  O28  single  1.391  0.020  1.391
 6ZL  C22  C25  single  1.536  0.020  1.536
 6ZL  C22  C23  single  1.513  0.020  1.513
 6ZL  C38  C25  single  1.525  0.020  1.525
 6ZL  C38  O39  single  1.409  0.020  1.409
 6ZL  O45  C44  single  1.404  0.020  1.404
 6ZL  O45  C46  single  1.411  0.020  1.411
 6ZL  C23  O24  single  1.409  0.020  1.409
 6ZL  C44  C64  single  1.524  0.020  1.524
 6ZL  O31  C30  single  1.408  0.020  1.408
 6ZL  C30  C29  single  1.514  0.020  1.514
 6ZL  C29  O28  single  1.421  0.020  1.421
 6ZL  O48  C47  single  1.409  0.020  1.409
 6ZL  C47  C46  single  1.514  0.020  1.514
 6ZL  C46  C49  single  1.537  0.020  1.537
 6ZL  O63  C62  single  1.410  0.020  1.410
 6ZL  C64  C62  single  1.521  0.020  1.521
 6ZL  C64  O65  single  1.405  0.020  1.405
 6ZL  C62  C49  single  1.526  0.020  1.526
 6ZL  C49  O50  single  1.408  0.020  1.408
 6ZL  O50  C51  single  1.403  0.020  1.403
 6ZL  C51  O52  single  1.391  0.020  1.391
 6ZL  C51  C60  single  1.530  0.020  1.530
 6ZL  O52  C53  single  1.420  0.020  1.420
 6ZL  O61  C60  single  1.402  0.020  1.402
 6ZL  C60  C58  single  1.526  0.020  1.526
 6ZL  O55  C54  single  1.408  0.020  1.408
 6ZL  C53  C54  single  1.514  0.020  1.514
 6ZL  C53  C56  single  1.529  0.020  1.529
 6ZL  C58  O59  single  1.409  0.020  1.409
 6ZL  C58  C56  single  1.524  0.020  1.524
 6ZL  C56  O57  single  1.407  0.020  1.407
 6ZL  C05  H1   single  0.970  0.020  1.090
 6ZL  C05  H2   single  0.970  0.020  1.090
 6ZL  C06  H4   single  0.970  0.020  1.090
 6ZL  C06  H5   single  0.970  0.020  1.090
 6ZL  C07  H6   single  0.970  0.020  1.090
 6ZL  C07  H7   single  0.970  0.020  1.090
 6ZL  C08  H8   single  0.970  0.020  1.090
 6ZL  C08  H9   single  0.970  0.020  1.090
 6ZL  C10  H10  single  0.970  0.020  1.090
 6ZL  C10  H11  single  0.970  0.020  1.090
 6ZL  C11  H12  single  0.970  0.020  1.090
 6ZL  C11  H13  single  0.970  0.020  1.090
 6ZL  C12  H14  single  0.970  0.020  1.090
 6ZL  C12  H15  single  0.970  0.020  1.090
 6ZL  C13  H16  single  0.970  0.020  1.090
 6ZL  C13  H17  single  0.970  0.020  1.090
 6ZL  C14  H18  single  0.970  0.020  1.090
 6ZL  C14  H19  single  0.970  0.020  1.090
 6ZL  C15  H20  single  0.970  0.020  1.090
 6ZL  C15  H21  single  0.970  0.020  1.090
 6ZL  C16  H22  single  0.970  0.020  1.090
 6ZL  C16  H23  single  0.970  0.020  1.090
 6ZL  C17  H24  single  0.970  0.020  1.090
 6ZL  C17  H25  single  0.970  0.020  1.090
 6ZL  C17  H26  single  0.970  0.020  1.090
 6ZL  C18  H27  single  0.970  0.020  1.090
 6ZL  C18  H28  single  0.970  0.020  1.090
 6ZL  C20  H29  single  0.970  0.020  1.090
 6ZL  C22  H30  single  0.970  0.020  1.090
 6ZL  C23  H31  single  0.970  0.020  1.090
 6ZL  C23  H32  single  0.970  0.020  1.090
 6ZL  O24  H33  single  0.850  0.020  0.980
 6ZL  C25  H34  single  0.970  0.020  1.090
 6ZL  C27  H35  single  0.970  0.020  1.090
 6ZL  C29  H36  single  0.970  0.020  1.090
 6ZL  C30  H37  single  0.970  0.020  1.090
 6ZL  C30  H38  single  0.970  0.020  1.090
 6ZL  O31  H39  single  0.850  0.020  0.980
 6ZL  C32  H40  single  0.970  0.020  1.090
 6ZL  O33  H41  single  0.850  0.020  0.980
 6ZL  C34  H42  single  0.970  0.020  1.090
 6ZL  O35  H43  single  0.850  0.020  0.980
 6ZL  C36  H44  single  0.970  0.020  1.090
 6ZL  O37  H45  single  0.850  0.020  0.980
 6ZL  C38  H46  single  0.970  0.020  1.090
 6ZL  O39  H47  single  0.850  0.020  0.980
 6ZL  C40  H48  single  0.970  0.020  1.090
 6ZL  O41  H49  single  0.850  0.020  0.980
 6ZL  C42  H50  single  0.970  0.020  1.090
 6ZL  C42  H51  single  0.970  0.020  1.090
 6ZL  C44  H52  single  0.970  0.020  1.090
 6ZL  C46  H53  single  0.970  0.020  1.090
 6ZL  C47  H54  single  0.970  0.020  1.090
 6ZL  C47  H55  single  0.970  0.020  1.090
 6ZL  O48  H56  single  0.850  0.020  0.980
 6ZL  C49  H57  single  0.970  0.020  1.090
 6ZL  C51  H58  single  0.970  0.020  1.090
 6ZL  C53  H59  single  0.970  0.020  1.090
 6ZL  C54  H60  single  0.970  0.020  1.090
 6ZL  C54  H61  single  0.970  0.020  1.090
 6ZL  O55  H62  single  0.850  0.020  0.980
 6ZL  C56  H63  single  0.970  0.020  1.090
 6ZL  O57  H64  single  0.850  0.020  0.980
 6ZL  C58  H65  single  0.970  0.020  1.090
 6ZL  O59  H66  single  0.850  0.020  0.980
 6ZL  C60  H67  single  0.970  0.020  1.090
 6ZL  O61  H68  single  0.850  0.020  0.980
 6ZL  C62  H69  single  0.970  0.020  1.090
 6ZL  O63  H70  single  0.850  0.020  0.980
 6ZL  C64  H71  single  0.970  0.020  1.090
 6ZL  O65  H72  single  0.850  0.020  0.980
 6ZL  C05  C1   single  1.523  0.020  1.523
 6ZL  C1   C2   single  1.524  0.020  1.524
 6ZL  C2   C3   single  1.524  0.020  1.524
 6ZL  C3   C4   single  1.523  0.020  1.523
 6ZL  C1   H3   single  0.970  0.020  1.090
 6ZL  C1   H73  single  0.970  0.020  1.090
 6ZL  C2   H74  single  0.970  0.020  1.090
 6ZL  C2   H75  single  0.970  0.020  1.090
 6ZL  C3   H76  single  0.970  0.020  1.090
 6ZL  C3   H77  single  0.970  0.020  1.090
 6ZL  C4   H78  single  0.970  0.020  1.090
 6ZL  C4   H79  single  0.970  0.020  1.090
 6ZL  C4   H80  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
 6ZL  C1   C05  H2   109.25  3.000
 6ZL  C1   C05  H1   109.47  3.000
 6ZL  H2   C05  H1   106.03  3.000
 6ZL  C1   C05  C06  113.37  3.000
 6ZL  H2   C05  C06  109.04  3.000
 6ZL  H1   C05  C06  109.41  3.000
 6ZL  H5   C06  H4   106.05  3.000
 6ZL  H5   C06  C07  109.17  3.000
 6ZL  H4   C06  C07  109.61  3.000
 6ZL  H5   C06  C05  109.12  3.000
 6ZL  H4   C06  C05  109.53  3.000
 6ZL  C07  C06  C05  113.12  3.000
 6ZL  H7   C07  H6   106.15  3.000
 6ZL  H7   C07  C08  110.04  3.000
 6ZL  H6   C07  C08  110.52  3.000
 6ZL  H7   C07  C06  109.07  3.000
 6ZL  H6   C07  C06  108.59  3.000
 6ZL  C08  C07  C06  112.27  3.000
 6ZL  H9   C08  H8   105.56  3.000
 6ZL  H9   C08  C09  107.83  3.000
 6ZL  H8   C08  C09  108.64  3.000
 6ZL  H9   C08  C07  108.91  3.000
 6ZL  H8   C08  C07  108.70  3.000
 6ZL  C09  C08  C07  116.65  3.000
 6ZL  C42  C09  C18  105.57  3.000
 6ZL  C42  C09  C10  110.65  3.000
 6ZL  C18  C09  C10  110.89  3.000
 6ZL  C42  C09  C08  111.43  3.000
 6ZL  C18  C09  C08  110.56  3.000
 6ZL  C10  C09  C08  107.78  3.000
 6ZL  H11  C10  H10  105.24  3.000
 6ZL  H11  C10  C11  109.27  3.000
 6ZL  H10  C10  C11  108.28  3.000
 6ZL  H11  C10  C09  107.89  3.000
 6ZL  H10  C10  C09  108.09  3.000
 6ZL  C11  C10  C09  117.40  3.000
 6ZL  H13  C11  H12  106.46  3.000
 6ZL  H13  C11  C12  108.45  3.000
 6ZL  H12  C11  C12  108.77  3.000
 6ZL  H13  C11  C10  110.25  3.000
 6ZL  H12  C11  C10  111.11  3.000
 6ZL  C12  C11  C10  111.63  3.000
 6ZL  H15  C12  H14  105.86  3.000
 6ZL  H15  C12  C13  109.72  3.000
 6ZL  H14  C12  C13  108.64  3.000
 6ZL  H15  C12  C11  109.81  3.000
 6ZL  H14  C12  C11  109.33  3.000
 6ZL  C13  C12  C11  113.21  3.000
 6ZL  H17  C13  H16  106.09  3.000
 6ZL  H17  C13  C14  109.60  3.000
 6ZL  H16  C13  C14  109.71  3.000
 6ZL  H17  C13  C12  108.30  3.000
 6ZL  H16  C13  C12  109.74  3.000
 6ZL  C14  C13  C12  113.15  3.000
 6ZL  H19  C14  H18  105.89  3.000
 6ZL  H19  C14  C15  109.59  3.000
 6ZL  H18  C14  C15  108.97  3.000
 6ZL  H19  C14  C13  109.51  3.000
 6ZL  H18  C14  C13  109.07  3.000
 6ZL  C15  C14  C13  113.53  3.000
 6ZL  H21  C15  H20  105.94  3.000
 6ZL  H21  C15  C16  109.23  3.000
 6ZL  H20  C15  C16  109.29  3.000
 6ZL  H21  C15  C14  109.06  3.000
 6ZL  H20  C15  C14  109.81  3.000
 6ZL  C16  C15  C14  113.24  3.000
 6ZL  H23  C16  H22  106.00  3.000
 6ZL  H23  C16  C17  109.65  3.000
 6ZL  H22  C16  C17  109.58  3.000
 6ZL  H23  C16  C15  109.31  3.000
 6ZL  H22  C16  C15  109.14  3.000
 6ZL  C17  C16  C15  112.92  3.000
 6ZL  H26  C17  H25  107.43  3.000
 6ZL  H26  C17  H24  107.65  3.000
 6ZL  H25  C17  H24  107.60  3.000
 6ZL  H26  C17  C16  111.09  3.000
 6ZL  H25  C17  C16  111.18  3.000
 6ZL  H24  C17  C16  111.69  3.000
 6ZL  H28  C18  H27  106.64  3.000
 6ZL  H28  C18  O19  109.83  3.000
 6ZL  H27  C18  O19  110.55  3.000
 6ZL  H28  C18  C09  110.22  3.000
 6ZL  H27  C18  C09  110.46  3.000
 6ZL  O19  C18  C09  109.11  3.000
 6ZL  C20  O19  C18  116.64  3.000
 6ZL  H29  C20  C40  109.30  3.000
 6ZL  H29  C20  O21  109.73  3.000
 6ZL  C40  C20  O21  110.16  3.000
 6ZL  H29  C20  O19  111.12  3.000
 6ZL  O21  C20  O19  108.78  3.000
 6ZL  C40  C20  O19  107.72  3.000
 6ZL  C22  O21  C20  113.68  3.000
 6ZL  H30  C22  C25  108.35  3.000
 6ZL  H30  C22  C23  109.01  3.000
 6ZL  C25  C22  C23  112.83  3.000
 6ZL  H30  C22  O21  110.37  3.000
 6ZL  C23  C22  O21  107.41  3.000
 6ZL  C25  C22  O21  108.87  3.000
 6ZL  H32  C23  H31  107.16  3.000
 6ZL  H32  C23  O24  111.80  3.000
 6ZL  H31  C23  O24  111.37  3.000
 6ZL  H32  C23  C22  108.84  3.000
 6ZL  H31  C23  C22  109.18  3.000
 6ZL  O24  C23  C22  108.43  3.000
 6ZL  H33  O24  C23  107.87  3.000
 6ZL  H34  C25  C38  109.19  3.000
 6ZL  H34  C25  O26  110.78  3.000
 6ZL  C38  C25  O26  107.40  3.000
 6ZL  H34  C25  C22  108.58  3.000
 6ZL  C38  C25  C22  109.24  3.000
 6ZL  O26  C25  C22  111.61  3.000
 6ZL  C27  O26  C25  119.58  3.000
 6ZL  H35  C27  C36  110.08  3.000
 6ZL  H35  C27  O28  105.96  3.000
 6ZL  C36  C27  O28  110.28  3.000
 6ZL  H35  C27  O26  110.43  3.000
 6ZL  O28  C27  O26  111.39  3.000
 6ZL  C36  C27  O26  108.68  3.000
 6ZL  C29  O28  C27  116.01  3.000
 6ZL  H36  C29  C32  108.75  3.000
 6ZL  H36  C29  C30  108.56  3.000
 6ZL  C32  C29  C30  112.03  3.000
 6ZL  H36  C29  O28  110.35  3.000
 6ZL  C30  C29  O28  106.80  3.000
 6ZL  C32  C29  O28  110.32  3.000
 6ZL  H38  C30  H37  107.07  3.000
 6ZL  H38  C30  O31  112.01  3.000
 6ZL  H37  C30  O31  111.70  3.000
 6ZL  H38  C30  C29  108.81  3.000
 6ZL  H37  C30  C29  108.47  3.000
 6ZL  O31  C30  C29  108.69  3.000
 6ZL  H39  O31  C30  108.06  3.000
 6ZL  H40  C32  C34  108.05  3.000
 6ZL  H40  C32  O33  110.96  3.000
 6ZL  C34  C32  O33  111.84  3.000
 6ZL  H40  C32  C29  108.38  3.000
 6ZL  O33  C32  C29  107.69  3.000
 6ZL  C34  C32  C29  109.88  3.000
 6ZL  H41  O33  C32  108.22  3.000
 6ZL  H42  C34  C36  109.06  3.000
 6ZL  H42  C34  O35  110.57  3.000
 6ZL  C36  C34  O35  111.65  3.000
 6ZL  H42  C34  C32  108.36  3.000
 6ZL  C36  C34  C32  109.64  3.000
 6ZL  O35  C34  C32  107.49  3.000
 6ZL  H43  O35  C34  108.18  3.000
 6ZL  H44  C36  O37  106.53  3.000
 6ZL  H44  C36  C34  108.13  3.000
 6ZL  O37  C36  C34  112.48  3.000
 6ZL  H44  C36  C27  107.02  3.000
 6ZL  C34  C36  C27  109.71  3.000
 6ZL  O37  C36  C27  112.67  3.000
 6ZL  H45  O37  C36  109.89  3.000
 6ZL  H46  C38  C40  108.33  3.000
 6ZL  H46  C38  O39  110.58  3.000
 6ZL  C40  C38  O39  111.62  3.000
 6ZL  H46  C38  C25  107.79  3.000
 6ZL  O39  C38  C25  108.20  3.000
 6ZL  C40  C38  C25  110.25  3.000
 6ZL  H47  O39  C38  108.88  3.000
 6ZL  H48  C40  O41  111.58  3.000
 6ZL  H48  C40  C38  108.75  3.000
 6ZL  O41  C40  C38  107.80  3.000
 6ZL  H48  C40  C20  108.11  3.000
 6ZL  C38  C40  C20  109.21  3.000
 6ZL  O41  C40  C20  111.35  3.000
 6ZL  H49  O41  C40  108.36  3.000
 6ZL  H51  C42  H50  107.01  3.000
 6ZL  H51  C42  O43  109.40  3.000
 6ZL  H50  C42  O43  110.91  3.000
 6ZL  H51  C42  C09  110.50  3.000
 6ZL  H50  C42  C09  109.30  3.000
 6ZL  O43  C42  C09  109.68  3.000
 6ZL  C44  O43  C42  115.47  3.000
 6ZL  H52  C44  C64  109.48  3.000
 6ZL  H52  C44  O45  109.88  3.000
 6ZL  C64  C44  O45  109.57  3.000
 6ZL  H52  C44  O43  111.32  3.000
 6ZL  C64  C44  O43  108.37  3.000
 6ZL  O45  C44  O43  108.19  3.000
 6ZL  C46  O45  C44  113.81  3.000
 6ZL  H53  C46  C49  108.46  3.000
 6ZL  H53  C46  C47  109.00  3.000
 6ZL  C49  C46  C47  112.58  3.000
 6ZL  H53  C46  O45  110.51  3.000
 6ZL  C49  C46  O45  108.86  3.000
 6ZL  C47  C46  O45  107.44  3.000
 6ZL  H55  C47  H54  107.40  3.000
 6ZL  H55  C47  O48  111.77  3.000
 6ZL  H54  C47  O48  111.17  3.000
 6ZL  H55  C47  C46  108.72  3.000
 6ZL  H54  C47  C46  109.12  3.000
 6ZL  O48  C47  C46  108.60  3.000
 6ZL  H56  O48  C47  107.95  3.000
 6ZL  H57  C49  C62  109.03  3.000
 6ZL  H57  C49  O50  110.67  3.000
 6ZL  C62  C49  O50  107.23  3.000
 6ZL  H57  C49  C46  108.68  3.000
 6ZL  O50  C49  C46  111.59  3.000
 6ZL  C62  C49  C46  109.60  3.000
 6ZL  C51  O50  C49  119.69  3.000
 6ZL  H58  C51  C60  109.95  3.000
 6ZL  H58  C51  O52  106.04  3.000
 6ZL  C60  C51  O52  110.18  3.000
 6ZL  H58  C51  O50  110.44  3.000
 6ZL  C60  C51  O50  109.11  3.000
 6ZL  O52  C51  O50  111.09  3.000
 6ZL  C53  O52  C51  116.00  3.000
 6ZL  H59  C53  C56  108.61  3.000
 6ZL  H59  C53  C54  108.66  3.000
 6ZL  C56  C53  C54  112.32  3.000
 6ZL  H59  C53  O52  110.40  3.000
 6ZL  C56  C53  O52  110.12  3.000
 6ZL  C54  C53  O52  106.73  3.000
 6ZL  H61  C54  H60  107.11  3.000
 6ZL  H61  C54  O55  111.86  3.000
 6ZL  H60  C54  O55  111.63  3.000
 6ZL  H61  C54  C53  109.00  3.000
 6ZL  H60  C54  C53  108.58  3.000
 6ZL  O55  C54  C53  108.59  3.000
 6ZL  H62  O55  C54  107.90  3.000
 6ZL  H63  C56  C58  108.04  3.000
 6ZL  H63  C56  O57  111.00  3.000
 6ZL  C58  C56  O57  111.84  3.000
 6ZL  H63  C56  C53  108.41  3.000
 6ZL  O57  C56  C53  107.85  3.000
 6ZL  C58  C56  C53  109.64  3.000
 6ZL  H64  O57  C56  108.22  3.000
 6ZL  H65  C58  C60  109.37  3.000
 6ZL  H65  C58  O59  110.49  3.000
 6ZL  C60  C58  O59  111.49  3.000
 6ZL  H65  C58  C56  108.22  3.000
 6ZL  O59  C58  C56  107.48  3.000
 6ZL  C60  C58  C56  109.71  3.000
 6ZL  H66  O59  C58  108.11  3.000
 6ZL  H67  C60  O61  106.44  3.000
 6ZL  H67  C60  C58  108.00  3.000
 6ZL  O61  C60  C58  112.51  3.000
 6ZL  H67  C60  C51  106.89  3.000
 6ZL  C58  C60  C51  109.87  3.000
 6ZL  O61  C60  C51  112.81  3.000
 6ZL  H68  O61  C60  109.94  3.000
 6ZL  H69  C62  C64  108.33  3.000
 6ZL  H69  C62  O63  110.47  3.000
 6ZL  C64  C62  O63  111.41  3.000
 6ZL  H69  C62  C49  107.72  3.000
 6ZL  C64  C62  C49  110.73  3.000
 6ZL  O63  C62  C49  108.12  3.000
 6ZL  H70  O63  C62  108.96  3.000
 6ZL  H71  C64  O65  111.60  3.000
 6ZL  H71  C64  C62  108.75  3.000
 6ZL  O65  C64  C62  107.73  3.000
 6ZL  H71  C64  C44  108.09  3.000
 6ZL  O65  C64  C44  111.74  3.000
 6ZL  C62  C64  C44  108.85  3.000
 6ZL  H72  O65  C64  108.33  3.000
 6ZL  H73  C1   H3   105.99  3.000
 6ZL  H73  C1   C2   109.38  3.000
 6ZL  H3   C1   C2   109.13  3.000
 6ZL  H73  C1   C05  109.53  3.000
 6ZL  H3   C1   C05  109.20  3.000
 6ZL  C2   C1   C05  113.34  3.000
 6ZL  H75  C2   H74  106.00  3.000
 6ZL  H75  C2   C3   109.26  3.000
 6ZL  H74  C2   C3   109.35  3.000
 6ZL  H75  C2   C1   109.21  3.000
 6ZL  H74  C2   C1   109.43  3.000
 6ZL  C3   C2   C1   113.33  3.000
 6ZL  H77  C3   H76  106.01  3.000
 6ZL  H77  C3   C4   109.51  3.000
 6ZL  H76  C3   C4   109.41  3.000
 6ZL  H77  C3   C2   109.40  3.000
 6ZL  H76  C3   C2   109.21  3.000
 6ZL  C4   C3   C2   113.05  3.000
 6ZL  H80  C4   H79  107.59  3.000
 6ZL  H80  C4   H78  107.55  3.000
 6ZL  H79  C4   H78  107.50  3.000
 6ZL  H80  C4   C3   111.52  3.000
 6ZL  H79  C4   C3   111.17  3.000
 6ZL  H78  C4   C3   111.30  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
 6ZL  Var_01  H27  C18  O19  C20    74.22  30.0  1
 6ZL  Var_02  C08  C07  C06  C05  -178.59  30.0  3
 6ZL  Var_03  C3   C2   C1   C05   178.80  30.0  3
 6ZL  Var_04  C2   C1   C05  C06  -178.09  30.0  3
 6ZL  Var_05  C09  C08  C07  C06   173.60  30.0  3
 6ZL  Var_06  C1   C05  C06  C07   178.20  30.0  1
 6ZL  Var_07  C10  C09  C08  C07   171.91  30.0  3
 6ZL  Var_08  C11  C10  C09  C08   176.54  30.0  2
 6ZL  Var_09  O19  C18  C09  C08   -67.69  30.0  3
 6ZL  Var_10  O43  C42  C09  C08    55.40  30.0  3
 6ZL  Var_11  C12  C11  C10  C09  -174.53  30.0  2
 6ZL  Var_12  C13  C12  C11  C10  -171.34  30.0  3
 6ZL  Var_13  C14  C13  C12  C11  -179.12  30.0  1
 6ZL  Var_14  C15  C14  C13  C12  -170.86  30.0  1
 6ZL  Var_15  C16  C15  C14  C13  -179.32  30.0  1
 6ZL  Var_16  C17  C16  C15  C14  -177.51  30.0  3
 6ZL  Var_17  C4   C3   C2   C1   -179.31  30.0  3
 6ZL  Var_18  H24  C17  C16  C15  -179.30  30.0  3
 6ZL  Var_19  H78  C4   C3   C2    -60.53  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
 6ZL  chir_01  C20  C40  O19  O21  positiv
 6ZL  chir_02  C22  O21  C25  C23  negativ
 6ZL  chir_03  C25  O26  C38  C22  negativ
 6ZL  chir_04  C27  O28  O26  C36  positiv
 6ZL  chir_05  C29  O28  C30  C32  positiv
 6ZL  chir_06  C32  O33  C29  C34  positiv
 6ZL  chir_07  C34  O35  C36  C32  positiv
 6ZL  chir_08  C36  O37  C34  C27  positiv
 6ZL  chir_09  C38  O39  C40  C25  positiv
 6ZL  chir_10  C40  O41  C20  C38  negativ
 6ZL  chir_11  C44  O43  O45  C64  positiv
 6ZL  chir_12  C46  O45  C47  C49  positiv
 6ZL  chir_13  C49  O50  C62  C46  negativ
 6ZL  chir_14  C51  O50  O52  C60  negativ
 6ZL  chir_15  C53  O52  C54  C56  positiv
 6ZL  chir_16  C56  O57  C53  C58  positiv
 6ZL  chir_17  C58  O59  C60  C56  positiv
 6ZL  chir_18  C60  O61  C51  C58  negativ
 6ZL  chir_19  C62  O63  C64  C49  positiv
 6ZL  chir_20  C64  O65  C44  C62  negativ

