# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 01:14:20 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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
 GFG  GFG  'alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside'  D-saccharide  66  34  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GFG
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
 GFG  O63   O  OH1   0  -0.669  -3.4070  -0.5919  -0.3504
 GFG  C63   C  CH2   0  -0.206  -3.2626  -1.1638  -1.6413
 GFG  C53   C  CH1   0  -0.063  -2.4256  -0.2789  -2.5642
 GFG  O53   O  O2    0  -0.485  -1.1576   0.0376  -2.0254
 GFG  C43   C  CH1   0   0.015  -2.3206  -0.8477  -3.9858
 GFG  O43   O  OH1   0  -0.665  -2.0144   0.1556  -4.9232
 GFG  C33   C  CH1   0  -0.015  -1.2373  -1.9308  -4.0997
 GFG  O33   O  OH1   0  -0.667  -1.6500  -3.1292  -3.4821
 GFG  C23   C  CH1   0  -0.027   0.0672  -1.5271  -3.4136
 GFG  O23   O  OH1   0  -0.661   0.6969  -0.5575  -4.2046
 GFG  C13   C  CH1   0   0.297  -0.2288  -1.0063  -2.0077
 GFG  O13   O  O2    0  -0.519   0.9659  -0.5079  -1.5108
 GFG  C32   C  CH1   0  -0.069   0.9710   0.0175  -0.2063
 GFG  C42   C  CH1   0   0.024   2.2915  -0.3153   0.4784
 GFG  O42   O  OH1   0  -0.659   2.3511  -1.5807   1.0681
 GFG  C52   C  CH1   0  -0.006   2.3724   0.7804   1.5264
 GFG  O52   O  O2    0  -0.521   1.8517   1.9200   0.8633
 GFG  C62   C  CH2   0  -0.173   3.7813   1.0772   1.9937
 GFG  O62   O  OH1   0  -0.659   3.8414   2.1032   2.9557
 GFG  C22   C  CT    0   0.500   0.9285   1.5678  -0.1496
 GFG  C12   C  CH2   0  -0.181   1.4189   2.2083  -1.4529
 GFG  O12   O  OH1   0  -0.662   1.6176   3.5899  -1.3127
 GFG  O1    O  O2    0  -0.507  -0.3176   2.1475   0.1042
 GFG  C1    C  CH1   0   0.236  -1.0758   1.7889   1.2145
 GFG  C2    C  CH1   0  -0.020  -2.4573   2.4557   1.0784
 GFG  O2    O  OH1   0  -0.687  -3.0677   2.2084  -0.1510
 GFG  C3    C  CH1   0   0.010  -2.3381   3.9672   1.2757
 GFG  O3    O  OH1   0  -0.667  -3.5942   4.5981   1.2499
 GFG  C4    C  CH1   0  -0.022  -1.5866   4.2855   2.5746
 GFG  O4    O  OH1   0  -0.672  -2.3913   4.0028   3.7029
 GFG  C5    C  CH1   0  -0.040  -0.2583   3.5403   2.5923
 GFG  O5    O  O2    0  -0.501  -0.4907   2.1474   2.4341
 GFG  C6    C  CH2   0  -0.179   0.5238   3.6885   3.8851
 GFG  O6    O  OH1   0  -0.673   0.7807   5.0591   4.0791
 GFG  HO63  H  HOH1  0   0.467  -2.7419  -0.9712   0.2303
 GFG  H631  H  HCH2  0   0.239  -2.8628  -2.1755  -1.5631
 GFG  H632  H  HCH2  0   0.242  -4.2605  -1.2509  -2.0777
 GFG  H53   H  HCH1  0   0.255  -2.9433   0.6841  -2.6332
 GFG  H43   H  HCH1  0   0.227  -3.2855  -1.3161  -4.2358
 GFG  HO43  H  HOH1  0   0.451  -2.7714   0.7458  -4.9875
 GFG  H33   H  HCH1  0   0.246  -1.0312  -2.0906  -5.1666
 GFG  HO33  H  HOH1  0   0.459  -2.4180  -3.4698  -3.9518
 GFG  H23   H  HCH1  0   0.231   0.6885  -2.4302  -3.3163
 GFG  HO23  H  HOH1  0   0.450   1.4894  -0.2639  -3.7439
 GFG  H13   H  HCH1  0   0.209  -0.5873  -1.8363  -1.3742
 GFG  H32   H  HCH1  0   0.258   0.1624  -0.4270   0.3875
 GFG  H42   H  HCH1  0   0.226   3.1060  -0.1720  -0.2484
 GFG  HO42  H  HOH1  0   0.461   2.4887  -2.2373   0.3783
 GFG  H52   H  HCH1  0   0.226   1.7449   0.5189   2.3908
 GFG  H621  H  HCH2  0   0.203   4.4084   1.3042   1.1211
 GFG  H622  H  HCH2  0   0.233   4.1870   0.1769   2.4591
 GFG  HO62  H  HOH1  0   0.451   3.5870   2.9275   2.5298
 GFG  H121  H  HCH2  0   0.237   0.6752   2.0624  -2.2360
 GFG  H122  H  HCH2  0   0.202   2.3373   1.6989  -1.7715
 GFG  HO12  H  HOH1  0   0.445   2.3113   3.7284  -0.6597
 GFG  H1    H  HCH1  0   0.220  -1.2030   0.7016   1.2819
 GFG  H2    H  HCH1  0   0.203  -3.0620   2.0428   1.9034
 GFG  HO2   H  HOH1  0   0.459  -3.2182   1.2516  -0.2381
 GFG  H3    H  HCH1  0   0.239  -1.7664   4.3827   0.4394
 GFG  HO3   H  HOH1  0   0.439  -4.0317   4.4050   2.0873
 GFG  H4    H  HCH1  0   0.256  -1.3911   5.3606   2.6050
 GFG  HO4   H  HOH1  0   0.446  -2.3836   3.0536   3.8698
 GFG  H5    H  HCH1  0   0.241   0.3574   3.9233   1.7707
 GFG  H61   H  HCH2  0   0.213   1.4508   3.1093   3.7943
 GFG  H62   H  HCH2  0   0.196  -0.0435   3.2563   4.7189
 GFG  HO6   H  HOH1  0   0.460   1.2791   5.1565   4.8949

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
 GFG  O63  C63   single  1.419  0.020  1.419
 GFG  O63  HO63  single  0.850  0.020  0.980
 GFG  C63  C53   single  1.528  0.020  1.528
 GFG  C63  H631  single  0.970  0.020  1.090
 GFG  C63  H632  single  0.970  0.020  1.090
 GFG  C53  C43   single  1.535  0.020  1.535
 GFG  C53  O53   single  1.414  0.020  1.414
 GFG  C53  H53   single  0.970  0.020  1.090
 GFG  O53  C13   single  1.397  0.020  1.397
 GFG  C43  O43   single  1.407  0.020  1.407
 GFG  C43  C33   single  1.536  0.020  1.536
 GFG  C43  H43   single  0.970  0.020  1.090
 GFG  O43  HO43  single  0.850  0.020  0.980
 GFG  C33  O33   single  1.410  0.020  1.410
 GFG  C33  C23   single  1.528  0.020  1.528
 GFG  C33  H33   single  0.970  0.020  1.090
 GFG  O33  HO33  single  0.850  0.020  0.980
 GFG  C23  C13   single  1.528  0.020  1.528
 GFG  C23  O23   single  1.401  0.020  1.401
 GFG  C23  H23   single  0.970  0.020  1.090
 GFG  O23  HO23  single  0.850  0.020  0.980
 GFG  C13  O13   single  1.387  0.020  1.387
 GFG  C13  H13   single  0.970  0.020  1.090
 GFG  O13  C32   single  1.406  0.020  1.406
 GFG  C32  C22   single  1.552  0.020  1.552
 GFG  C32  C42   single  1.524  0.020  1.524
 GFG  C32  H32   single  0.970  0.020  1.090
 GFG  C42  C52   single  1.518  0.020  1.518
 GFG  C42  O42   single  1.397  0.020  1.397
 GFG  C42  H42   single  0.970  0.020  1.090
 GFG  O42  HO42  single  0.850  0.020  0.980
 GFG  C52  O52   single  1.418  0.020  1.418
 GFG  C52  C62   single  1.514  0.020  1.514
 GFG  C52  H52   single  0.970  0.020  1.090
 GFG  O52  C22   single  1.415  0.020  1.415
 GFG  C62  O62   single  1.408  0.020  1.408
 GFG  C62  H621  single  0.970  0.020  1.090
 GFG  C62  H622  single  0.970  0.020  1.090
 GFG  O62  HO62  single  0.850  0.020  0.980
 GFG  C22  O1    single  1.398  0.020  1.398
 GFG  C22  C12   single  1.533  0.020  1.533
 GFG  C12  O12   single  1.403  0.020  1.403
 GFG  C12  H121  single  0.970  0.020  1.090
 GFG  C12  H122  single  0.970  0.020  1.090
 GFG  O12  HO12  single  0.850  0.020  0.980
 GFG  O1   C1    single  1.391  0.020  1.391
 GFG  C1   O5    single  1.399  0.020  1.399
 GFG  C1   C2    single  1.540  0.020  1.540
 GFG  C1   H1    single  0.970  0.020  1.090
 GFG  C2   C3    single  1.529  0.020  1.529
 GFG  C2   O2    single  1.395  0.020  1.395
 GFG  C2   H2    single  0.970  0.020  1.090
 GFG  O2   HO2   single  0.850  0.020  0.980
 GFG  C3   C4    single  1.534  0.020  1.534
 GFG  C3   O3    single  1.406  0.020  1.406
 GFG  C3   H3    single  0.970  0.020  1.090
 GFG  O3   HO3   single  0.850  0.020  0.980
 GFG  C4   O4    single  1.414  0.020  1.414
 GFG  C4   C5    single  1.523  0.020  1.523
 GFG  C4   H4    single  0.970  0.020  1.090
 GFG  O4   HO4   single  0.850  0.020  0.980
 GFG  C5   C6    single  1.518  0.020  1.518
 GFG  C5   O5    single  1.421  0.020  1.421
 GFG  C5   H5    single  0.970  0.020  1.090
 GFG  C6   O6    single  1.408  0.020  1.408
 GFG  C6   H61   single  0.970  0.020  1.090
 GFG  C6   H62   single  0.970  0.020  1.090
 GFG  O6   HO6   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
 GFG  HO63  O63  C63   108.68  3.000
 GFG  H632  C63  H631  106.83  3.000
 GFG  H632  C63  C53   107.77  3.000
 GFG  H631  C63  C53   112.32  3.000
 GFG  H632  C63  O63   107.61  3.000
 GFG  H631  C63  O63   110.23  3.000
 GFG  C53   C63  O63   111.82  3.000
 GFG  H53   C53  C43   107.45  3.000
 GFG  H53   C53  O53   104.54  3.000
 GFG  C43   C53  O53   112.00  3.000
 GFG  H53   C53  C63   106.75  3.000
 GFG  O53   C53  C63   113.00  3.000
 GFG  C43   C53  C63   112.47  3.000
 GFG  C13   O53  C53   115.71  3.000
 GFG  H43   C43  C33   107.53  3.000
 GFG  H43   C43  O43   110.04  3.000
 GFG  C33   C43  O43   107.45  3.000
 GFG  H43   C43  C53   107.93  3.000
 GFG  C33   C43  C53   112.23  3.000
 GFG  O43   C43  C53   111.58  3.000
 GFG  HO43  O43  C43   108.11  3.000
 GFG  H33   C33  C23   108.32  3.000
 GFG  H33   C33  O33   110.91  3.000
 GFG  C23   C33  O33   106.12  3.000
 GFG  H33   C33  C43   107.88  3.000
 GFG  C23   C33  C43   112.48  3.000
 GFG  O33   C33  C43   111.12  3.000
 GFG  HO33  O33  C33   108.69  3.000
 GFG  H23   C23  C13   107.92  3.000
 GFG  H23   C23  O23   111.35  3.000
 GFG  C13   C23  O23   111.76  3.000
 GFG  H23   C23  C33   107.75  3.000
 GFG  O23   C23  C33   108.24  3.000
 GFG  C13   C23  C33   109.74  3.000
 GFG  HO23  O23  C23   108.12  3.000
 GFG  H13   C13  O13   110.14  3.000
 GFG  H13   C13  C23   109.55  3.000
 GFG  O13   C13  C23   106.58  3.000
 GFG  H13   C13  O53   110.68  3.000
 GFG  O13   C13  O53   107.98  3.000
 GFG  C23   C13  O53   111.82  3.000
 GFG  C32   O13  C13   118.02  3.000
 GFG  H32   C32  C22   111.40  3.000
 GFG  H32   C32  C42   107.87  3.000
 GFG  C22   C32  C42   103.03  3.000
 GFG  H32   C32  O13   110.36  3.000
 GFG  C42   C32  O13   109.77  3.000
 GFG  C22   C32  O13   114.02  3.000
 GFG  H42   C42  C52   108.80  3.000
 GFG  H42   C42  O42   111.40  3.000
 GFG  C52   C42  O42   111.09  3.000
 GFG  H42   C42  C32   108.42  3.000
 GFG  O42   C42  C32   115.10  3.000
 GFG  C52   C42  C32   101.46  3.000
 GFG  HO42  O42  C42   108.76  3.000
 GFG  H52   C52  C62   109.58  3.000
 GFG  H52   C52  O52   110.44  3.000
 GFG  C62   C52  O52   109.19  3.000
 GFG  H52   C52  C42   109.91  3.000
 GFG  C62   C52  C42   113.84  3.000
 GFG  O52   C52  C42   103.75  3.000
 GFG  C22   O52  C52   111.99  3.000
 GFG  H622  C62  H621  107.28  3.000
 GFG  H622  C62  O62   107.09  3.000
 GFG  H621  C62  O62   111.59  3.000
 GFG  H622  C62  C52   108.41  3.000
 GFG  H621  C62  C52   109.07  3.000
 GFG  O62   C62  C52   113.17  3.000
 GFG  HO62  O62  C62   108.10  3.000
 GFG  O1    C22  C12   105.45  3.000
 GFG  C12   C22  O52   107.22  3.000
 GFG  O1    C22  O52   110.39  3.000
 GFG  C12   C22  C32   112.19  3.000
 GFG  O1    C22  C32   116.44  3.000
 GFG  O52   C22  C32   104.89  3.000
 GFG  H122  C12  H121  107.48  3.000
 GFG  H122  C12  O12   111.57  3.000
 GFG  H121  C12  O12   107.48  3.000
 GFG  H122  C12  C22   108.70  3.000
 GFG  H121  C12  C22   109.68  3.000
 GFG  O12   C12  C22   111.83  3.000
 GFG  HO12  O12  C12   108.15  3.000
 GFG  C1    O1   C22   121.59  3.000
 GFG  H1    C1   O5    104.41  3.000
 GFG  H1    C1   C2    109.31  3.000
 GFG  O5    C1   C2    109.95  3.000
 GFG  H1    C1   O1    111.57  3.000
 GFG  C2    C1   O1    107.86  3.000
 GFG  O5    C1   O1    113.68  3.000
 GFG  H2    C2   C3    108.44  3.000
 GFG  H2    C2   O2    110.68  3.000
 GFG  C3    C2   O2    108.85  3.000
 GFG  H2    C2   C1    105.28  3.000
 GFG  O2    C2   C1    113.19  3.000
 GFG  C3    C2   C1    110.28  3.000
 GFG  HO2   O2   C2    108.73  3.000
 GFG  H3    C3   C4    108.19  3.000
 GFG  H3    C3   O3    106.39  3.000
 GFG  C4    C3   O3    111.11  3.000
 GFG  H3    C3   C2    108.50  3.000
 GFG  O3    C3   C2    111.81  3.000
 GFG  C4    C3   C2    110.65  3.000
 GFG  HO3   O3   C3    107.43  3.000
 GFG  H4    C4   C5    108.96  3.000
 GFG  H4    C4   O4    106.03  3.000
 GFG  C5    C4   O4    112.90  3.000
 GFG  H4    C4   C3    108.37  3.000
 GFG  C5    C4   C3    109.61  3.000
 GFG  O4    C4   C3    110.81  3.000
 GFG  HO4   O4   C4    109.29  3.000
 GFG  H5    C5   C6    108.36  3.000
 GFG  H5    C5   O5    110.55  3.000
 GFG  C6    C5   O5    105.94  3.000
 GFG  H5    C5   C4    108.08  3.000
 GFG  O5    C5   C4    109.61  3.000
 GFG  C6    C5   C4    114.29  3.000
 GFG  C5    O5   C1    114.61  3.000
 GFG  H62   C6   H61   106.97  3.000
 GFG  H62   C6   O6    111.91  3.000
 GFG  H61   C6   O6    111.79  3.000
 GFG  H62   C6   C5    110.02  3.000
 GFG  H61   C6   C5    108.26  3.000
 GFG  O6    C6   C5    107.84  3.000
 GFG  HO6   O6   C6    108.08  3.000

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
 GFG  chir_01  C53  C63  C43  O53  positiv
 GFG  chir_02  C43  O43  C53  C33  positiv
 GFG  chir_03  C33  O33  C23  C43  positiv
 GFG  chir_04  C23  O23  C13  C33  negativ
 GFG  chir_05  C13  O53  O13  C23  positiv
 GFG  chir_06  C32  O13  C22  C42  positiv
 GFG  chir_07  C42  O42  C32  C52  negativ
 GFG  chir_08  C52  O52  C42  C62  negativ
 GFG  chir_09  C22  O52  C12  C32  negativ
 GFG  chir_10  C1   O5   O1   C2   positiv
 GFG  chir_11  C2   O2   C1   C3   negativ
 GFG  chir_12  C3   O3   C2   C4   positiv
 GFG  chir_13  C4   O4   C5   C3   negativ
 GFG  chir_14  C5   O5   C4   C6   negativ

