# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 04:17:19 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose
#   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](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[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
 DXI  DXI  beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose  ligand  66  34  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DXI
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
 DXI  O1    O  O2    0  -0.473  -0.6585   0.4005   0.6277
 DXI  O2    O  O2    0  -0.507   1.9845  -0.5403  -0.0323
 DXI  O3    O  O2    0  -0.514  -2.4546  -0.4249  -0.4721
 DXI  O4    O  O2    0  -0.482   3.7934   0.7610   0.2383
 DXI  O5    O  O2    0  -0.502  -5.9630   0.1790   0.3344
 DXI  O6    O  OH1   0  -0.668   1.3739  -3.1616   0.3594
 DXI  O7    O  OH1   0  -0.665  -1.4108  -3.0644  -0.2137
 DXI  O8    O  OH1   0  -0.656  -2.6871   2.3610  -0.8496
 DXI  O9    O  OH1   0  -0.687   3.5430  -2.3624  -1.6185
 DXI  O10   O  OH1   0  -0.674   5.9260  -1.1636  -2.6709
 DXI  O11   O  OH1   0  -0.673   7.2241   0.5952  -0.8754
 DXI  O12   O  OH1   0  -0.670  -5.2718   3.2768  -1.4547
 DXI  O14   O  OH1   0  -0.663  -6.5188   0.8290  -1.8316
 DXI  C17   C  CH1   0  -0.033   1.2993  -0.9165   1.1461
 DXI  C18   C  CH1   0   0.036   0.4987  -2.1829   0.8623
 DXI  C19   C  CH1   0  -0.037  -0.6461  -1.8889  -0.0999
 DXI  C20   C  CH1   0  -0.011   0.3488   0.1900   1.5945
 DXI  C21   C  CH1   0   0.290  -1.4709  -0.7241   0.4483
 DXI  C22   C  CH1   0   0.010  -3.5681   0.3179  -0.0063
 DXI  C23   C  CH1   0   0.274   3.3657  -0.5485  -0.0107
 DXI  C24   C  CH1   0   0.013  -3.7907   1.4992  -0.9397
 DXI  C25   C  CH1   0   0.003  -4.8133  -0.5806   0.0038
 DXI  C26   C  CH1   0  -0.007   3.8710  -1.0187  -1.3716
 DXI  C27   C  CH1   0  -0.015   5.3885  -0.8924  -1.3972
 DXI  C28   C  CH1   0   0.037   5.8272   0.5157  -1.0089
 DXI  C29   C  CH1   0  -0.021  -5.0808   2.2165  -0.5513
 DXI  C30   C  CH1   0  -0.019   5.1954   0.8915   0.3326
 DXI  C31   C  CH2   0  -0.153   1.0563   1.5026   1.8540
 DXI  C32   C  CH1   0   0.227  -6.2579   1.2432  -0.5321
 DXI  C33   C  CH2   0  -0.168  -4.7153  -1.6924   1.0276
 DXI  C34   C  CH2   0  -0.153   5.4972   2.3192   0.7348
 DXI  HO6   H  HOH1  0   0.461   0.8609  -3.9504   0.1514
 DXI  HO7   H  HOH1  0   0.460  -1.9812  -2.9886  -0.9849
 DXI  HO8   H  HOH1  0   0.446  -2.8793   3.1284  -1.3992
 DXI  HO10  H  HOH1  0   0.458   5.8693  -2.1097  -2.8363
 DXI  HO11  H  HOH1  0   0.454   7.6207   0.2921  -1.6992
 DXI  HO12  H  HOH1  0   0.460  -5.8154   3.9490  -1.0338
 DXI  HO13  H  HOH1  0   0.454   0.5837   3.2209   2.6046
 DXI  HO14  H  HOH1  0   0.462  -7.3632   0.3660  -1.8501
 DXI  HO15  H  HOH1  0   0.456  -5.7406  -3.2596   1.5039
 DXI  HO16  H  HOH1  0   0.455   5.1675   3.4528   2.2653
 DXI  H17   H  HCH1  0   0.267   2.0067  -1.1138   1.9611
 DXI  H18   H  HCH1  0   0.230   0.0634  -2.5123   1.8184
 DXI  H19   H  HCH1  0   0.234  -0.2305  -1.5882  -1.0721
 DXI  H20   H  HCH1  0   0.224  -0.0995  -0.1470   2.5446
 DXI  H21   H  HCH1  0   0.185  -1.9101  -1.0159   1.4218
 DXI  H22   H  HCH1  0   0.239  -3.3833   0.7008   1.0070
 DXI  H23   H  HCH1  0   0.199   3.7507  -1.2244   0.7745
 DXI  H24   H  HCH1  0   0.212  -3.8977   1.1090  -1.9640
 DXI  H25   H  HCH1  0   0.225  -4.9200  -1.0310  -0.9927
 DXI  H26   H  HCH1  0   0.210   3.4418  -0.3530  -2.1382
 DXI  H27   H  HCH1  0   0.215   5.7972  -1.5876  -0.6463
 DXI  H28   H  HCH1  0   0.210   5.4615   1.2209  -1.7729
 DXI  H29   H  HCH1  0   0.231  -4.9630   2.5924   0.4747
 DXI  H30   H  HCH1  0   0.222   5.5896   0.2115   1.1062
 DXI  H31   H  HCH2  0   0.206   1.3815   1.9386   0.9044
 DXI  H31A  H  HCH2  0   0.202   1.9635   1.2973   2.4359
 DXI  H32   H  HCH1  0   0.233  -7.1356   1.7258  -0.0854
 DXI  H33   H  HCH2  0   0.196  -4.6195  -1.2513   2.0301
 DXI  H33A  H  HCH2  0   0.204  -3.8043  -2.2704   0.8407
 DXI  H34   H  HCH2  0   0.195   5.0879   2.9973  -0.0272
 DXI  H34A  H  HCH2  0   0.211   6.5837   2.4568   0.7390
 DXI  HO9   H  HOH1  0   0.448   2.6637  -2.5494  -1.2608
 DXI  O13   O  OH1   0  -0.669   0.1744   2.3533   2.5480
 DXI  O15   O  OH1   0  -0.669  -5.8602  -2.5049   0.9208
 DXI  O16   O  OH1   0  -0.664   4.9369   2.5572   2.0038

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
 DXI  O1   C21   single  1.399  0.020  1.399
 DXI  O1   C20   single  1.412  0.020  1.412
 DXI  O2   C17   single  1.414  0.020  1.414
 DXI  O2   C23   single  1.381  0.020  1.381
 DXI  C22  O3    single  1.417  0.020  1.417
 DXI  O3   C21   single  1.380  0.020  1.380
 DXI  C23  O4    single  1.400  0.020  1.400
 DXI  O4   C30   single  1.411  0.020  1.411
 DXI  C25  O5    single  1.417  0.020  1.417
 DXI  O5   C32   single  1.404  0.020  1.404
 DXI  C18  O6    single  1.406  0.020  1.406
 DXI  O6   HO6   single  0.850  0.020  0.980
 DXI  C19  O7    single  1.407  0.020  1.407
 DXI  O7   HO7   single  0.850  0.020  0.980
 DXI  O8   C24   single  1.403  0.020  1.403
 DXI  O8   HO8   single  0.850  0.020  0.980
 DXI  O9   C26   single  1.405  0.020  1.405
 DXI  O9   HO9   single  0.850  0.020  0.980
 DXI  C27  O10   single  1.409  0.020  1.409
 DXI  O10  HO10  single  0.850  0.020  0.980
 DXI  C28  O11   single  1.406  0.020  1.406
 DXI  O11  HO11  single  0.850  0.020  0.980
 DXI  C29  O12   single  1.406  0.020  1.406
 DXI  O12  HO12  single  0.850  0.020  0.980
 DXI  O13  C31   single  1.408  0.020  1.408
 DXI  O13  HO13  single  0.850  0.020  0.980
 DXI  C32  O14   single  1.389  0.020  1.389
 DXI  O14  HO14  single  0.850  0.020  0.980
 DXI  O15  C33   single  1.408  0.020  1.408
 DXI  O15  HO15  single  0.850  0.020  0.980
 DXI  O16  C34   single  1.407  0.020  1.407
 DXI  O16  HO16  single  0.850  0.020  0.980
 DXI  C20  C17   single  1.526  0.020  1.526
 DXI  C17  C18   single  1.525  0.020  1.525
 DXI  C17  H17   single  0.970  0.020  1.090
 DXI  C19  C18   single  1.524  0.020  1.524
 DXI  C18  H18   single  0.970  0.020  1.090
 DXI  C21  C19   single  1.529  0.020  1.529
 DXI  C19  H19   single  0.970  0.020  1.090
 DXI  C31  C20   single  1.514  0.020  1.514
 DXI  C20  H20   single  0.970  0.020  1.090
 DXI  C21  H21   single  0.970  0.020  1.090
 DXI  C25  C22   single  1.536  0.020  1.536
 DXI  C22  C24   single  1.522  0.020  1.522
 DXI  C22  H22   single  0.970  0.020  1.090
 DXI  C23  C26   single  1.526  0.020  1.526
 DXI  C23  H23   single  0.970  0.020  1.090
 DXI  C24  C29   single  1.526  0.020  1.526
 DXI  C24  H24   single  0.970  0.020  1.090
 DXI  C33  C25   single  1.515  0.020  1.515
 DXI  C25  H25   single  0.970  0.020  1.090
 DXI  C26  C27   single  1.523  0.020  1.523
 DXI  C26  H26   single  0.970  0.020  1.090
 DXI  C27  C28   single  1.525  0.020  1.525
 DXI  C27  H27   single  0.970  0.020  1.090
 DXI  C30  C28   single  1.530  0.020  1.530
 DXI  C28  H28   single  0.970  0.020  1.090
 DXI  C32  C29   single  1.527  0.020  1.527
 DXI  C29  H29   single  0.970  0.020  1.090
 DXI  C30  C34   single  1.514  0.020  1.514
 DXI  C30  H30   single  0.970  0.020  1.090
 DXI  C31  H31   single  0.970  0.020  1.090
 DXI  C31  H31A  single  0.970  0.020  1.090
 DXI  C32  H32   single  0.970  0.020  1.090
 DXI  C33  H33   single  0.970  0.020  1.090
 DXI  C33  H33A  single  0.970  0.020  1.090
 DXI  C34  H34   single  0.970  0.020  1.090
 DXI  C34  H34A  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
 DXI  C21   O1   C20  112.47  3.000
 DXI  C23   O2   C17  118.03  3.000
 DXI  C22   O3   C21  117.03  3.000
 DXI  C30   O4   C23  113.70  3.000
 DXI  C32   O5   C25  115.64  3.000
 DXI  HO6   O6   C18  108.40  3.000
 DXI  HO7   O7   C19  108.73  3.000
 DXI  HO8   O8   C24  107.20  3.000
 DXI  HO9   O9   C26  109.40  3.000
 DXI  HO10  O10  C27  108.80  3.000
 DXI  HO11  O11  C28  108.08  3.000
 DXI  HO12  O12  C29  108.83  3.000
 DXI  HO14  O14  C32  109.03  3.000
 DXI  H17   C17  C20  108.29  3.000
 DXI  H17   C17  C18  109.11  3.000
 DXI  C20   C17  C18  109.26  3.000
 DXI  H17   C17  O2   110.76  3.000
 DXI  C18   C17  O2   108.68  3.000
 DXI  C20   C17  O2   110.72  3.000
 DXI  H18   C18  C19  107.99  3.000
 DXI  H18   C18  C17  107.13  3.000
 DXI  C19   C18  C17  110.59  3.000
 DXI  H18   C18  O6   110.40  3.000
 DXI  C19   C18  O6   112.08  3.000
 DXI  C17   C18  O6   108.54  3.000
 DXI  H19   C19  C21  108.22  3.000
 DXI  H19   C19  C18  109.09  3.000
 DXI  C21   C19  C18  109.01  3.000
 DXI  H19   C19  O7   111.26  3.000
 DXI  C21   C19  O7   111.86  3.000
 DXI  C18   C19  O7   107.35  3.000
 DXI  H20   C20  C31  107.89  3.000
 DXI  H20   C20  C17  106.54  3.000
 DXI  C31   C20  C17  112.83  3.000
 DXI  H20   C20  O1   110.20  3.000
 DXI  C31   C20  O1   108.76  3.000
 DXI  C17   C20  O1   110.56  3.000
 DXI  H21   C21  C19  109.18  3.000
 DXI  H21   C21  O3   111.15  3.000
 DXI  C19   C21  O3   108.09  3.000
 DXI  H21   C21  O1   109.24  3.000
 DXI  C19   C21  O1   110.19  3.000
 DXI  O3    C21  O1   108.98  3.000
 DXI  H22   C22  C25  109.52  3.000
 DXI  H22   C22  C24  108.65  3.000
 DXI  C25   C22  C24  109.85  3.000
 DXI  H22   C22  O3   110.70  3.000
 DXI  C24   C22  O3   108.67  3.000
 DXI  C25   C22  O3   109.42  3.000
 DXI  H23   C23  C26  109.26  3.000
 DXI  H23   C23  O4   109.84  3.000
 DXI  C26   C23  O4   110.22  3.000
 DXI  H23   C23  O2   111.28  3.000
 DXI  C26   C23  O2   108.60  3.000
 DXI  O4    C23  O2   107.62  3.000
 DXI  H24   C24  C29  108.73  3.000
 DXI  H24   C24  C22  108.04  3.000
 DXI  C29   C24  C22  109.41  3.000
 DXI  H24   C24  O8   110.71  3.000
 DXI  C29   C24  O8   111.09  3.000
 DXI  C22   C24  O8   108.80  3.000
 DXI  H25   C25  C33  108.57  3.000
 DXI  H25   C25  C22  108.22  3.000
 DXI  C33   C25  C22  112.43  3.000
 DXI  H25   C25  O5   110.64  3.000
 DXI  C33   C25  O5   106.75  3.000
 DXI  C22   C25  O5   110.23  3.000
 DXI  H26   C26  C27  109.04  3.000
 DXI  H26   C26  C23  107.77  3.000
 DXI  C27   C26  C23  108.63  3.000
 DXI  H26   C26  O9   111.37  3.000
 DXI  C27   C26  O9   108.00  3.000
 DXI  C23   C26  O9   111.97  3.000
 DXI  H27   C27  C28  107.59  3.000
 DXI  H27   C27  C26  107.81  3.000
 DXI  C28   C27  C26  111.03  3.000
 DXI  H27   C27  O10  110.68  3.000
 DXI  C28   C27  O10  107.35  3.000
 DXI  C26   C27  O10  112.30  3.000
 DXI  H28   C28  C30  108.28  3.000
 DXI  H28   C28  C27  108.59  3.000
 DXI  C30   C28  C27  109.35  3.000
 DXI  H28   C28  O11  111.07  3.000
 DXI  C30   C28  O11  108.26  3.000
 DXI  C27   C28  O11  111.24  3.000
 DXI  H29   C29  C32  106.79  3.000
 DXI  H29   C29  C24  107.92  3.000
 DXI  C32   C29  C24  110.80  3.000
 DXI  H29   C29  O12  110.88  3.000
 DXI  C32   C29  O12  112.57  3.000
 DXI  C24   C29  O12  107.80  3.000
 DXI  H30   C30  C34  108.90  3.000
 DXI  H30   C30  C28  108.42  3.000
 DXI  C34   C30  C28  112.48  3.000
 DXI  H30   C30  O4   110.18  3.000
 DXI  C34   C30  O4   107.64  3.000
 DXI  C28   C30  O4   109.21  3.000
 DXI  H31A  C31  H31  106.81  3.000
 DXI  H31A  C31  C20  108.37  3.000
 DXI  H31   C31  C20  109.61  3.000
 DXI  H31A  C31  O13  111.69  3.000
 DXI  H31   C31  O13  111.90  3.000
 DXI  C20   C31  O13  108.40  3.000
 DXI  H32   C32  C29  109.97  3.000
 DXI  H32   C32  O14  111.23  3.000
 DXI  C29   C32  O14  108.85  3.000
 DXI  H32   C32  O5   104.49  3.000
 DXI  C29   C32  O5   109.21  3.000
 DXI  O14   C32  O5   113.01  3.000
 DXI  H33A  C33  H33  107.15  3.000
 DXI  H33A  C33  C25  109.02  3.000
 DXI  H33   C33  C25  109.11  3.000
 DXI  H33A  C33  O15  111.04  3.000
 DXI  H33   C33  O15  111.81  3.000
 DXI  C25   C33  O15  108.65  3.000
 DXI  H34A  C34  H34  107.13  3.000
 DXI  H34A  C34  C30  108.50  3.000
 DXI  H34   C34  C30  108.87  3.000
 DXI  H34A  C34  O16  111.73  3.000
 DXI  H34   C34  O16  111.87  3.000
 DXI  C30   C34  O16  108.65  3.000
 DXI  HO13  O13  C31  107.92  3.000
 DXI  HO15  O15  C33  107.81  3.000
 DXI  HO16  O16  C34  107.90  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
 DXI  chir_01  C17  O2   C20  C18  negativ
 DXI  chir_02  C18  O6   C17  C19  negativ
 DXI  chir_03  C19  O7   C18  C21  positiv
 DXI  chir_04  C20  O1   C17  C31  negativ
 DXI  chir_05  C21  O1   O3   C19  negativ
 DXI  chir_06  C22  O3   C24  C25  negativ
 DXI  chir_07  C23  O2   O4   C26  positiv
 DXI  chir_08  C24  O8   C29  C22  positiv
 DXI  chir_09  C25  O5   C33  C22  positiv
 DXI  chir_10  C26  O9   C23  C27  negativ
 DXI  chir_11  C27  O10  C26  C28  positiv
 DXI  chir_12  C28  O11  C27  C30  negativ
 DXI  chir_13  C29  O12  C24  C32  positiv
 DXI  chir_14  C30  O4   C28  C34  negativ
 DXI  chir_15  C32  O5   O14  C29  positiv

