# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 12:07:14 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCOC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 L6T  L6T  'alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside'  saccharide  81  35  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L6T
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
 L6T  C1   C  CH1   0   0.227    3.6182  -0.9850   1.4217
 L6T  C2   C  CH1   0  -0.012    4.8982  -1.8246   1.4065
 L6T  C3   C  CH1   0  -0.012    5.0060  -2.6320   0.1181
 L6T  C4   C  CH1   0   0.044    3.7221  -3.4236  -0.1189
 L6T  C5   C  CH1   0  -0.051    2.5514  -2.4471  -0.1067
 L6T  C6   C  CH2   0  -0.140    1.1988  -3.0925  -0.3031
 L6T  CAA  C  CH1   0   0.218    2.8362   1.1089   0.6644
 L6T  CAO  C  CH1   0  -0.013    4.5590   2.7439   0.7423
 L6T  CAP  C  CH2   0  -0.160    5.0678   3.8307   1.6654
 L6T  CAR  C  CH1   0   0.028    4.1622   3.3043  -0.6240
 L6T  CAT  C  CH1   0  -0.012    3.5127   2.2132  -1.4688
 L6T  CAV  C  CH1   0   0.003    2.3512   1.5960  -0.7032
 L6T  CAX  C  CH2   0  -0.118   -1.0849  -2.5259  -0.4064
 L6T  CAY  C  CH2   0  -0.464   -2.0275  -1.3535  -0.5902
 L6T  CAZ  C  CH2   0  -0.422   -3.4847  -1.7722  -0.4403
 L6T  CBA  C  CH2   0  -0.412   -4.4650  -0.6210  -0.6320
 L6T  CBB  C  CH2   0  -0.411   -5.9024  -1.0158  -0.3194
 L6T  CBC  C  CH2   0  -0.412   -6.9024   0.1217  -0.4853
 L6T  CBD  C  CH2   0  -0.411   -8.3171  -0.2726  -0.0802
 L6T  CBE  C  CH2   0  -0.412   -9.3321   0.8554  -0.2156
 L6T  CBF  C  CH2   0  -0.411  -10.7312   0.4530   0.2340
 L6T  CBG  C  CH2   0  -0.406  -11.7547   1.5757   0.1236
 L6T  CBH  C  CH2   0  -0.420  -13.1454   1.1678   0.5953
 L6T  CBI  C  CH3   0  -0.661  -14.1634   2.2952   0.4952
 L6T  O1   O  O2    0  -0.496    3.7280   0.0465   0.4899
 L6T  O2   O  OH1   0  -0.663    6.0559  -1.0410   1.5313
 L6T  O3   O  OH1   0  -0.674    6.0680  -3.5557   0.1717
 L6T  O4   O  OH1   0  -0.673    3.7406  -4.0739  -1.3650
 L6T  O5   O  O2    0  -0.496    2.5093  -1.7891   1.1521
 L6T  O6   O  O2    0  -0.495    0.2459  -2.0629  -0.4084
 L6T  OAN  O  O2    0  -0.492    3.4282   2.1571   1.3684
 L6T  OAQ  O  OH1   0  -0.669    5.5031   3.2428   2.8679
 L6T  OAS  O  OH1   0  -0.673    5.3206   3.8095  -1.2403
 L6T  OAU  O  OH1   0  -0.675    3.0923   2.8132  -2.6729
 L6T  OAW  O  OH1   0  -0.666    1.8005   0.5747  -1.4929
 L6T  H1   H  HCH1  0   0.245    3.4513  -0.5844   2.4301
 L6T  H21  H  HCH1  0   0.229    4.8078  -2.5350   2.2409
 L6T  H31  H  HCH1  0   0.221    5.1356  -1.9380  -0.7267
 L6T  H41  H  HCH1  0   0.211    3.5938  -4.1452   0.7037
 L6T  H5   H  HCH1  0   0.239    2.7063  -1.7216  -0.9136
 L6T  H62  H  HCH2  0   0.219    1.2061  -3.7131  -1.2070
 L6T  H61  H  HCH2  0   0.203    0.9738  -3.7557   0.5450
 L6T  HAA  H  HCH1  0   0.249    1.9756   0.7995   1.2708
 L6T  HAO  H  HCH1  0   0.231    5.3479   1.9925   0.6026
 L6T  HAP  H  HCH2  0   0.211    5.8805   4.3629   1.1596
 L6T  H63  H  HCH2  0   0.194    4.2625   4.5600   1.8342
 L6T  HAR  H  HCH1  0   0.210    3.4177   4.1018  -0.4674
 L6T  HAT  H  HCH1  0   0.222    4.2656   1.4353  -1.6628
 L6T  HAV  H  HCH1  0   0.222    1.6085   2.3846  -0.5089
 L6T  HAX  H  HCH2  0   0.195   -1.3048  -3.0368   0.5422
 L6T  H64  H  HCH2  0   0.196   -1.2404  -3.2630  -1.2072
 L6T  H65  H  HCH2  0   0.221   -1.7951  -0.5853   0.1539
 L6T  HAY  H  HCH2  0   0.222   -1.8643  -0.9030  -1.5741
 L6T  H66  H  HCH2  0   0.214   -3.7183  -2.5703  -1.1529
 L6T  HAZ  H  HCH2  0   0.212   -3.6319  -2.2024   0.5563
 L6T  H67  H  HCH2  0   0.208   -4.1724   0.2142   0.0142
 L6T  HBA  H  HCH2  0   0.210   -4.3974  -0.2477  -1.6593
 L6T  H68  H  HCH2  0   0.208   -6.1996  -1.8563  -0.9566
 L6T  HBB  H  HCH2  0   0.206   -5.9518  -1.3879   0.7102
 L6T  HBC  H  HCH2  0   0.206   -6.5794   0.9791   0.1163
 L6T  H69  H  HCH2  0   0.207   -6.8996   0.4648  -1.5257
 L6T  H7A  H  HCH2  0   0.206   -8.6433  -1.1285  -0.6820
 L6T  HBD  H  HCH2  0   0.205   -8.3064  -0.6231   0.9579
 L6T  HBE  H  HCH2  0   0.206   -8.9967   1.7180   0.3714
 L6T  H7B  H  HCH2  0   0.206   -9.3661   1.1938  -1.2569
 L6T  H7C  H  HCH2  0   0.206  -11.0690  -0.4062  -0.3566
 L6T  HBF  H  HCH2  0   0.205  -10.6884   0.1053   1.2722
 L6T  H7D  H  HCH2  0   0.205  -11.4132   2.4379   0.7077
 L6T  HBG  H  HCH2  0   0.205  -11.8101   1.9187  -0.9155
 L6T  HBH  H  HCH2  0   0.210  -13.4884   0.3096   0.0089
 L6T  H7E  H  HCH2  0   0.210  -13.0861   0.8203   1.6314
 L6T  H7G  H  HCH3  0   0.215  -13.8553   3.1582   1.0890
 L6T  HBI  H  HCH3  0   0.215  -14.2797   2.6328  -0.5364
 L6T  H7F  H  HCH3  0   0.225  -15.1453   1.9827   0.8526
 L6T  H22  H  HOH1  0   0.457    6.1048  -0.6986   2.4289
 L6T  H32  H  HOH1  0   0.457    6.8986  -3.0702   0.1520
 L6T  H42  H  HOH1  0   0.454    4.5277  -4.6275  -1.4027
 L6T  HAQ  H  HOH1  0   0.455    5.8505   3.9430   3.4273
 L6T  HAS  H  HOH1  0   0.454    5.0746   4.1478  -2.1076
 L6T  HAU  H  HOH1  0   0.457    2.8699   2.1193  -3.3010
 L6T  HAW  H  HOH1  0   0.447    1.1092   0.1098  -1.0064

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
 L6T  OAU  CAT  single  1.409  0.020  1.409
 L6T  OAS  CAR  single  1.406  0.020  1.406
 L6T  CAT  CAR  single  1.525  0.020  1.525
 L6T  CAT  CAV  single  1.522  0.020  1.522
 L6T  CAR  CAO  single  1.529  0.020  1.529
 L6T  CAV  OAW  single  1.404  0.020  1.404
 L6T  CAV  CAA  single  1.531  0.020  1.531
 L6T  CAO  CAP  single  1.514  0.020  1.514
 L6T  CAO  OAN  single  1.420  0.020  1.420
 L6T  CAP  OAQ  single  1.408  0.020  1.408
 L6T  OAN  CAA  single  1.395  0.020  1.395
 L6T  CAA  O1   single  1.398  0.020  1.398
 L6T  O1   C1   single  1.394  0.020  1.394
 L6T  O2   C2   single  1.404  0.020  1.404
 L6T  C3   O3   single  1.409  0.020  1.409
 L6T  C3   C2   single  1.524  0.020  1.524
 L6T  C3   C4   single  1.527  0.020  1.527
 L6T  C2   C1   single  1.531  0.020  1.531
 L6T  C1   O5   single  1.396  0.020  1.396
 L6T  O4   C4   single  1.406  0.020  1.406
 L6T  C5   C4   single  1.524  0.020  1.524
 L6T  C5   O5   single  1.421  0.020  1.421
 L6T  C5   C6   single  1.512  0.020  1.512
 L6T  C6   O6   single  1.407  0.020  1.407
 L6T  O6   CAX  single  1.409  0.020  1.409
 L6T  CAX  CAY  single  1.516  0.020  1.516
 L6T  CAY  CAZ  single  1.524  0.020  1.524
 L6T  CAZ  CBA  single  1.524  0.020  1.524
 L6T  CBA  CBB  single  1.523  0.020  1.523
 L6T  CBB  CBC  single  1.524  0.020  1.524
 L6T  CBC  CBD  single  1.524  0.020  1.524
 L6T  CBD  CBE  single  1.523  0.020  1.523
 L6T  CBE  CBF  single  1.524  0.020  1.524
 L6T  CBF  CBG  single  1.523  0.020  1.523
 L6T  CBG  CBH  single  1.524  0.020  1.524
 L6T  CBH  CBI  single  1.522  0.020  1.522
 L6T  C1   H1   single  0.970  0.020  1.090
 L6T  C2   H21  single  0.970  0.020  1.090
 L6T  C3   H31  single  0.970  0.020  1.090
 L6T  C4   H41  single  0.970  0.020  1.090
 L6T  C5   H5   single  0.970  0.020  1.090
 L6T  C6   H62  single  0.970  0.020  1.090
 L6T  C6   H61  single  0.970  0.020  1.090
 L6T  CAA  HAA  single  0.970  0.020  1.090
 L6T  CAO  HAO  single  0.970  0.020  1.090
 L6T  CAP  HAP  single  0.970  0.020  1.090
 L6T  CAP  H63  single  0.970  0.020  1.090
 L6T  CAR  HAR  single  0.970  0.020  1.090
 L6T  CAT  HAT  single  0.970  0.020  1.090
 L6T  CAV  HAV  single  0.970  0.020  1.090
 L6T  CAX  HAX  single  0.970  0.020  1.090
 L6T  CAX  H64  single  0.970  0.020  1.090
 L6T  CAY  H65  single  0.970  0.020  1.090
 L6T  CAY  HAY  single  0.970  0.020  1.090
 L6T  CAZ  H66  single  0.970  0.020  1.090
 L6T  CAZ  HAZ  single  0.970  0.020  1.090
 L6T  CBA  H67  single  0.970  0.020  1.090
 L6T  CBA  HBA  single  0.970  0.020  1.090
 L6T  CBB  H68  single  0.970  0.020  1.090
 L6T  CBB  HBB  single  0.970  0.020  1.090
 L6T  CBC  HBC  single  0.970  0.020  1.090
 L6T  CBC  H69  single  0.970  0.020  1.090
 L6T  CBD  H7A  single  0.970  0.020  1.090
 L6T  CBD  HBD  single  0.970  0.020  1.090
 L6T  CBE  HBE  single  0.970  0.020  1.090
 L6T  CBE  H7B  single  0.970  0.020  1.090
 L6T  CBF  H7C  single  0.970  0.020  1.090
 L6T  CBF  HBF  single  0.970  0.020  1.090
 L6T  CBG  H7D  single  0.970  0.020  1.090
 L6T  CBG  HBG  single  0.970  0.020  1.090
 L6T  CBH  HBH  single  0.970  0.020  1.090
 L6T  CBH  H7E  single  0.970  0.020  1.090
 L6T  CBI  H7G  single  0.970  0.020  1.090
 L6T  CBI  HBI  single  0.970  0.020  1.090
 L6T  CBI  H7F  single  0.970  0.020  1.090
 L6T  O2   H22  single  0.850  0.020  0.980
 L6T  O3   H32  single  0.850  0.020  0.980
 L6T  O4   H42  single  0.850  0.020  0.980
 L6T  OAQ  HAQ  single  0.850  0.020  0.980
 L6T  OAS  HAS  single  0.850  0.020  0.980
 L6T  OAU  HAU  single  0.850  0.020  0.980
 L6T  OAW  HAW  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
 L6T  H1   C1   O5   105.48  3.000
 L6T  H1   C1   O1   110.84  3.000
 L6T  O5   C1   O1   111.08  3.000
 L6T  H1   C1   C2   109.65  3.000
 L6T  O5   C1   C2   110.26  3.000
 L6T  O1   C1   C2   109.46  3.000
 L6T  H21  C2   O2   111.16  3.000
 L6T  H21  C2   C3   107.75  3.000
 L6T  O2   C2   C3   108.21  3.000
 L6T  H21  C2   C1   106.15  3.000
 L6T  C3   C2   C1   110.98  3.000
 L6T  O2   C2   C1   112.50  3.000
 L6T  H31  C3   O3   110.72  3.000
 L6T  H31  C3   C4   107.86  3.000
 L6T  O3   C3   C4   107.46  3.000
 L6T  H31  C3   C2   108.85  3.000
 L6T  C4   C3   C2   110.27  3.000
 L6T  O3   C3   C2   111.62  3.000
 L6T  H41  C4   O4   111.12  3.000
 L6T  H41  C4   C5   108.91  3.000
 L6T  O4   C4   C5   108.28  3.000
 L6T  H41  C4   C3   108.76  3.000
 L6T  C5   C4   C3   108.20  3.000
 L6T  O4   C4   C3   111.49  3.000
 L6T  H5   C5   O5   110.48  3.000
 L6T  H5   C5   C6   108.26  3.000
 L6T  O5   C5   C6   106.64  3.000
 L6T  H5   C5   C4   108.03  3.000
 L6T  C6   C5   C4   114.37  3.000
 L6T  O5   C5   C4   109.06  3.000
 L6T  H61  C6   H62  107.20  3.000
 L6T  H61  C6   O6   111.13  3.000
 L6T  H62  C6   O6   110.92  3.000
 L6T  H61  C6   C5   109.89  3.000
 L6T  H62  C6   C5   110.05  3.000
 L6T  O6   C6   C5   107.66  3.000
 L6T  HAA  CAA  OAN  105.42  3.000
 L6T  HAA  CAA  O1   110.79  3.000
 L6T  OAN  CAA  O1   111.31  3.000
 L6T  HAA  CAA  CAV  109.57  3.000
 L6T  O1   CAA  CAV  109.42  3.000
 L6T  OAN  CAA  CAV  110.27  3.000
 L6T  HAO  CAO  OAN  110.21  3.000
 L6T  HAO  CAO  CAR  108.87  3.000
 L6T  OAN  CAO  CAR  109.81  3.000
 L6T  HAO  CAO  CAP  109.10  3.000
 L6T  OAN  CAO  CAP  107.19  3.000
 L6T  CAR  CAO  CAP  111.65  3.000
 L6T  H63  CAP  HAP  106.98  3.000
 L6T  H63  CAP  OAQ  111.86  3.000
 L6T  HAP  CAP  OAQ  111.59  3.000
 L6T  H63  CAP  CAO  108.88  3.000
 L6T  HAP  CAP  CAO  108.45  3.000
 L6T  OAQ  CAP  CAO  108.97  3.000
 L6T  HAR  CAR  OAS  111.03  3.000
 L6T  HAR  CAR  CAT  107.98  3.000
 L6T  OAS  CAR  CAT  111.42  3.000
 L6T  HAR  CAR  CAO  108.27  3.000
 L6T  CAT  CAR  CAO  110.07  3.000
 L6T  OAS  CAR  CAO  108.03  3.000
 L6T  HAT  CAT  OAU  110.77  3.000
 L6T  HAT  CAT  CAV  108.92  3.000
 L6T  OAU  CAT  CAV  112.01  3.000
 L6T  HAT  CAT  CAR  108.19  3.000
 L6T  CAV  CAT  CAR  109.67  3.000
 L6T  OAU  CAT  CAR  107.20  3.000
 L6T  HAV  CAV  OAW  110.86  3.000
 L6T  HAV  CAV  CAT  108.25  3.000
 L6T  OAW  CAV  CAT  108.15  3.000
 L6T  HAV  CAV  CAA  106.50  3.000
 L6T  OAW  CAV  CAA  113.30  3.000
 L6T  CAT  CAV  CAA  109.67  3.000
 L6T  H64  CAX  HAX  106.77  3.000
 L6T  H64  CAX  O6   110.66  3.000
 L6T  HAX  CAX  O6   110.04  3.000
 L6T  H64  CAX  CAY  110.02  3.000
 L6T  HAX  CAX  CAY  109.85  3.000
 L6T  O6   CAX  CAY  109.45  3.000
 L6T  HAY  CAY  H65  106.90  3.000
 L6T  HAY  CAY  CAZ  110.13  3.000
 L6T  H65  CAY  CAZ  109.21  3.000
 L6T  HAY  CAY  CAX  109.56  3.000
 L6T  H65  CAY  CAX  109.18  3.000
 L6T  CAZ  CAY  CAX  111.74  3.000
 L6T  HAZ  CAZ  H66  106.09  3.000
 L6T  HAZ  CAZ  CBA  108.94  3.000
 L6T  H66  CAZ  CBA  109.35  3.000
 L6T  HAZ  CAZ  CAY  109.02  3.000
 L6T  H66  CAZ  CAY  109.90  3.000
 L6T  CBA  CAZ  CAY  113.28  3.000
 L6T  HBA  CBA  H67  106.08  3.000
 L6T  HBA  CBA  CBB  109.82  3.000
 L6T  H67  CBA  CBB  109.18  3.000
 L6T  HBA  CBA  CAZ  109.61  3.000
 L6T  H67  CBA  CAZ  109.26  3.000
 L6T  CBB  CBA  CAZ  112.67  3.000
 L6T  HBB  CBB  H68  105.89  3.000
 L6T  HBB  CBB  CBC  109.04  3.000
 L6T  H68  CBB  CBC  109.35  3.000
 L6T  HBB  CBB  CBA  108.86  3.000
 L6T  H68  CBB  CBA  109.60  3.000
 L6T  CBC  CBB  CBA  113.80  3.000
 L6T  H69  CBC  HBC  106.00  3.000
 L6T  H69  CBC  CBD  109.63  3.000
 L6T  HBC  CBC  CBD  109.28  3.000
 L6T  H69  CBC  CBB  109.60  3.000
 L6T  HBC  CBC  CBB  109.32  3.000
 L6T  CBD  CBC  CBB  112.78  3.000
 L6T  HBD  CBD  H7A  105.87  3.000
 L6T  HBD  CBD  CBE  109.12  3.000
 L6T  H7A  CBD  CBE  109.34  3.000
 L6T  HBD  CBD  CBC  109.00  3.000
 L6T  H7A  CBD  CBC  109.42  3.000
 L6T  CBE  CBD  CBC  113.78  3.000
 L6T  H7B  CBE  HBE  105.99  3.000
 L6T  H7B  CBE  CBF  109.48  3.000
 L6T  HBE  CBE  CBF  109.32  3.000
 L6T  H7B  CBE  CBD  109.51  3.000
 L6T  HBE  CBE  CBD  109.35  3.000
 L6T  CBF  CBE  CBD  112.95  3.000
 L6T  HBF  CBF  H7C  105.89  3.000
 L6T  HBF  CBF  CBG  109.19  3.000
 L6T  H7C  CBF  CBG  109.37  3.000
 L6T  HBF  CBF  CBE  109.12  3.000
 L6T  H7C  CBF  CBE  109.33  3.000
 L6T  CBG  CBF  CBE  113.64  3.000
 L6T  HBG  CBG  H7D  105.95  3.000
 L6T  HBG  CBG  CBH  109.34  3.000
 L6T  H7D  CBG  CBH  109.27  3.000
 L6T  HBG  CBG  CBF  109.48  3.000
 L6T  H7D  CBG  CBF  109.38  3.000
 L6T  CBH  CBG  CBF  113.17  3.000
 L6T  H7E  CBH  HBH  105.97  3.000
 L6T  H7E  CBH  CBI  109.49  3.000
 L6T  HBH  CBH  CBI  109.62  3.000
 L6T  H7E  CBH  CBG  109.18  3.000
 L6T  HBH  CBH  CBG  109.26  3.000
 L6T  CBI  CBH  CBG  113.06  3.000
 L6T  H7F  CBI  HBI  107.60  3.000
 L6T  H7F  CBI  H7G  107.59  3.000
 L6T  HBI  CBI  H7G  107.43  3.000
 L6T  H7F  CBI  CBH  111.61  3.000
 L6T  HBI  CBI  CBH  111.25  3.000
 L6T  H7G  CBI  CBH  111.15  3.000
 L6T  CAA  O1   C1   115.38  3.000
 L6T  H22  O2   C2   108.88  3.000
 L6T  H32  O3   C3   108.62  3.000
 L6T  H42  O4   C4   108.15  3.000
 L6T  C5   O5   C1   114.47  3.000
 L6T  CAX  O6   C6   113.52  3.000
 L6T  CAO  OAN  CAA  115.23  3.000
 L6T  HAQ  OAQ  CAP  107.74  3.000
 L6T  HAS  OAS  CAR  108.09  3.000
 L6T  HAU  OAU  CAT  108.65  3.000
 L6T  HAW  OAW  CAV  110.37  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
 L6T  Var_01  CAY  CAX  O6   C6   -177.30  30.0  3
 L6T  Var_02  CBA  CAZ  CAY  CAX  -179.45  30.0  3
 L6T  Var_03  CBB  CBA  CAZ  CAY  -173.26  30.0  3
 L6T  Var_04  O6   CAX  CAY  CAZ  -173.62  30.0  1
 L6T  Var_05  CBC  CBB  CBA  CAZ   179.25  30.0  3
 L6T  Var_06  CBD  CBC  CBB  CBA  -176.26  30.0  3
 L6T  Var_07  CBE  CBD  CBC  CBB   179.06  30.0  3
 L6T  Var_08  CBF  CBE  CBD  CBC  -178.27  30.0  3
 L6T  Var_09  CBG  CBF  CBE  CBD   179.19  30.0  3
 L6T  Var_10  CBH  CBG  CBF  CBE  -179.14  30.0  3
 L6T  Var_11  CBI  CBH  CBG  CBF   179.50  30.0  3
 L6T  Var_12  H62  C6   O6   CAX    67.99  30.0  1
 L6T  Var_13  H7G  CBI  CBH  CBG   -59.00  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
 L6T  chir_01  C1   O1   C2   O5   positiv
 L6T  chir_02  C2   O2   C1   C3   negativ
 L6T  chir_03  C3   O3   C2   C4   positiv
 L6T  chir_04  C4   O4   C3   C5   negativ
 L6T  chir_05  C5   O5   C4   C6   negativ
 L6T  chir_06  CAA  OAN  O1   CAV  positiv
 L6T  chir_07  CAO  OAN  CAP  CAR  positiv
 L6T  chir_08  CAR  OAS  CAO  CAT  positiv
 L6T  chir_09  CAT  OAU  CAR  CAV  negativ
 L6T  chir_10  CAV  OAW  CAT  CAA  positiv

