# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 05:36:39 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: decyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCO[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
#
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
 DMU  DMU  'decyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  D-saccharide  75  33  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DMU
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
 DMU  C1   C  CH1   0  -0.028  -0.5036  -2.0569   0.5419
 DMU  C2   C  CH1   0   0.018  -1.9133  -1.7880   0.0401
 DMU  C3   C  CH1   0   0.014  -2.4629  -0.4906   0.6226
 DMU  C4   C  CH1   0  -0.012  -1.4695   0.6574   0.4039
 DMU  O5   O  O2    0  -0.496  -0.1965   0.2877   0.8878
 DMU  C6   C  CH1   0   0.302   0.3504  -0.8303   0.2350
 DMU  O7   O  O2    0  -0.510  -3.6707  -0.1701  -0.0298
 DMU  O16  O  O2    0  -0.503   1.6228  -1.0430   0.7091
 DMU  C18  C  CH2   0  -0.141   2.6305  -0.2363   0.1156
 DMU  C19  C  CH2   0  -0.465   3.9894  -0.7145   0.5809
 DMU  C22  C  CH2   0  -0.426   5.1151   0.0501  -0.1055
 DMU  C25  C  CH2   0  -0.412   6.4997  -0.4039   0.3386
 DMU  C28  C  CH2   0  -0.412   7.6260   0.3278  -0.3798
 DMU  C31  C  CH2   0  -0.412   9.0134  -0.1232   0.0592
 DMU  C34  C  CH2   0  -0.412  10.1396   0.5995  -0.6687
 DMU  C37  C  CH2   0  -0.406  11.5273   0.1493  -0.2296
 DMU  C40  C  CH2   0  -0.421  12.6549   0.8702  -0.9578
 DMU  C43  C  CH3   0  -0.661  14.0365   0.4125  -0.5110
 DMU  O49  O  OH1   0  -0.667  -0.0347  -3.2048  -0.1183
 DMU  O55  O  OH1   0  -0.677  -2.8000  -2.8319   0.3887
 DMU  C57  C  CH2   0  -0.172  -1.8950   1.9135   1.1352
 DMU  O61  O  OH1   0  -0.670  -1.0259   2.9591   0.7702
 DMU  C5   C  CH1   0   0.022  -5.8130  -1.1612  -0.3858
 DMU  C7   C  CH1   0  -0.013  -6.2636  -0.1618  -1.4432
 DMU  C8   C  CH1   0   0.038  -6.8813   1.0594  -0.7757
 DMU  C9   C  CH1   0  -0.016  -5.8754   1.6529   0.2078
 DMU  O1   O  O2    0  -0.494  -5.4743   0.6643   1.1448
 DMU  C10  C  CH1   0   0.200  -4.8744  -0.4747   0.6129
 DMU  O2   O  OH1   0  -0.674  -7.2125   2.0504  -1.7168
 DMU  O3   O  OH1   0  -0.700  -5.2306  -2.2698  -1.0197
 DMU  O4   O  OH1   0  -0.678  -7.2380  -0.7107  -2.3028
 DMU  H1   H  HCH1  0   0.230  -0.5257  -2.1992   1.6328
 DMU  H2   H  HCH1  0   0.228  -1.8692  -1.6725  -1.0541
 DMU  H3   H  HCH1  0   0.242  -2.6220  -0.6207   1.7028
 DMU  H4   H  HCH1  0   0.228  -1.4186   0.8675  -0.6769
 DMU  H5   H  HCH1  0   0.187   0.3605  -0.6553  -0.8583
 DMU  H6   H  HCH2  0   0.206   2.5630  -0.3086  -0.9779
 DMU  H7   H  HCH2  0   0.211   2.4893   0.8175   0.3799
 DMU  H8   H  HCH2  0   0.226   4.0710  -0.5986   1.6660
 DMU  H9   H  HCH2  0   0.223   4.0901  -1.7828   0.3661
 DMU  H10  H  HCH2  0   0.214   5.0267  -0.0721  -1.1905
 DMU  H11  H  HCH2  0   0.215   5.0055   1.1223   0.0890
 DMU  H12  H  HCH2  0   0.210   6.6006  -0.2587   1.4197
 DMU  H13  H  HCH2  0   0.209   6.5997  -1.4812   0.1668
 DMU  H14  H  HCH2  0   0.207   7.5224   0.1795  -1.4604
 DMU  H15  H  HCH2  0   0.208   7.5250   1.4059  -0.2121
 DMU  H16  H  HCH2  0   0.207   9.1201   0.0313   1.1387
 DMU  H17  H  HCH2  0   0.207   9.1112  -1.2025  -0.1022
 DMU  H18  H  HCH2  0   0.206  10.0330   0.4435  -1.7480
 DMU  H19  H  HCH2  0   0.206  10.0414   1.6791  -0.5089
 DMU  H20  H  HCH2  0   0.206  11.6343   0.3057   0.8498
 DMU  H21  H  HCH2  0   0.206  11.6253  -0.9305  -0.3887
 DMU  H22  H  HCH2  0   0.210  12.5474   0.7135  -2.0357
 DMU  H23  H  HCH2  0   0.210  12.5562   1.9486  -0.7984
 DMU  H24  H  HCH3  0   0.215  14.1826   0.5872   0.5565
 DMU  H25  H  HCH3  0   0.216  14.1743  -0.6554  -0.6901
 DMU  H26  H  HCH3  0   0.225  14.8276   0.9414  -1.0439
 DMU  H27  H  HOH1  0   0.459   0.7785  -3.4925   0.3082
 DMU  H28  H  HOH1  0   0.468  -2.4545  -3.6592   0.0328
 DMU  H29  H  HCH2  0   0.227  -2.9336   2.1425   0.8780
 DMU  H30  H  HCH2  0   0.199  -1.8676   1.7194   2.2164
 DMU  H31  H  HOH1  0   0.456  -1.3051   3.7531   1.2344
 DMU  H32  H  HCH1  0   0.209  -6.6987  -1.4721   0.1899
 DMU  H33  H  HCH1  0   0.216  -5.3838   0.1676  -2.0156
 DMU  H34  H  HCH1  0   0.209  -7.7724   0.7352  -0.2135
 DMU  H35  H  HCH1  0   0.227  -5.0087   2.0188  -0.3604
 DMU  H36  H  HCH1  0   0.254  -4.6991  -1.1342   1.4701
 DMU  H37  H  HOH1  0   0.453  -7.7838   1.6479  -2.3794
 DMU  H38  H  HOH1  0   0.456  -4.4602  -2.5759  -0.5139
 DMU  H39  H  HOH1  0   0.457  -6.8041  -1.3221  -2.9055
 DMU  H42  H  HOH1  0   0.455  -5.7751   4.1617   2.2025
 DMU  C11  C  CH2   0  -0.162  -6.4517   2.8076   0.9986
 DMU  O6   O  OH1   0  -0.665  -5.4320   3.3610   1.7962
 DMU  H40  H  HCH2  0   0.213  -6.8578   3.5411   0.2943
 DMU  H41  H  HCH2  0   0.193  -7.2938   2.4431   1.6041

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
 DMU  C40  C37  single  1.524  0.020  1.524
 DMU  C40  C43  single  1.522  0.020  1.522
 DMU  C37  C34  single  1.524  0.020  1.524
 DMU  C34  C31  single  1.523  0.020  1.523
 DMU  C31  C28  single  1.523  0.020  1.523
 DMU  C28  C25  single  1.523  0.020  1.523
 DMU  C22  C25  single  1.523  0.020  1.523
 DMU  C22  C19  single  1.524  0.020  1.524
 DMU  O61  C57  single  1.408  0.020  1.408
 DMU  O4   C7   single  1.411  0.020  1.411
 DMU  C18  C19  single  1.514  0.020  1.514
 DMU  C18  O16  single  1.421  0.020  1.421
 DMU  O5   C6   single  1.405  0.020  1.405
 DMU  O5   C4   single  1.411  0.020  1.411
 DMU  C57  C4   single  1.514  0.020  1.514
 DMU  C6   O16  single  1.374  0.020  1.374
 DMU  C6   C1   single  1.526  0.020  1.526
 DMU  C7   C5   single  1.523  0.020  1.523
 DMU  C7   C8   single  1.523  0.020  1.523
 DMU  C4   C3   single  1.534  0.020  1.534
 DMU  O1   C10  single  1.393  0.020  1.393
 DMU  O1   C9   single  1.420  0.020  1.420
 DMU  C10  C5   single  1.533  0.020  1.533
 DMU  C10  O7   single  1.398  0.020  1.398
 DMU  C5   O3   single  1.404  0.020  1.404
 DMU  O49  C1   single  1.405  0.020  1.405
 DMU  C8   C9   single  1.527  0.020  1.527
 DMU  C8   O2   single  1.406  0.020  1.406
 DMU  C1   C2   single  1.520  0.020  1.520
 DMU  C11  C9   single  1.513  0.020  1.513
 DMU  C11  O6   single  1.408  0.020  1.408
 DMU  C3   O7   single  1.410  0.020  1.410
 DMU  C3   C2   single  1.525  0.020  1.525
 DMU  C2   O55  single  1.413  0.020  1.413
 DMU  C1   H1   single  0.970  0.020  1.090
 DMU  C2   H2   single  0.970  0.020  1.090
 DMU  C3   H3   single  0.970  0.020  1.090
 DMU  C4   H4   single  0.970  0.020  1.090
 DMU  C6   H5   single  0.970  0.020  1.090
 DMU  C18  H6   single  0.970  0.020  1.090
 DMU  C18  H7   single  0.970  0.020  1.090
 DMU  C19  H8   single  0.970  0.020  1.090
 DMU  C19  H9   single  0.970  0.020  1.090
 DMU  C22  H10  single  0.970  0.020  1.090
 DMU  C22  H11  single  0.970  0.020  1.090
 DMU  C25  H12  single  0.970  0.020  1.090
 DMU  C25  H13  single  0.970  0.020  1.090
 DMU  C28  H14  single  0.970  0.020  1.090
 DMU  C28  H15  single  0.970  0.020  1.090
 DMU  C31  H16  single  0.970  0.020  1.090
 DMU  C31  H17  single  0.970  0.020  1.090
 DMU  C34  H18  single  0.970  0.020  1.090
 DMU  C34  H19  single  0.970  0.020  1.090
 DMU  C37  H20  single  0.970  0.020  1.090
 DMU  C37  H21  single  0.970  0.020  1.090
 DMU  C40  H22  single  0.970  0.020  1.090
 DMU  C40  H23  single  0.970  0.020  1.090
 DMU  C43  H24  single  0.970  0.020  1.090
 DMU  C43  H25  single  0.970  0.020  1.090
 DMU  C43  H26  single  0.970  0.020  1.090
 DMU  O49  H27  single  0.850  0.020  0.980
 DMU  O55  H28  single  0.850  0.020  0.980
 DMU  C57  H29  single  0.970  0.020  1.090
 DMU  C57  H30  single  0.970  0.020  1.090
 DMU  O61  H31  single  0.850  0.020  0.980
 DMU  C5   H32  single  0.970  0.020  1.090
 DMU  C7   H33  single  0.970  0.020  1.090
 DMU  C8   H34  single  0.970  0.020  1.090
 DMU  C9   H35  single  0.970  0.020  1.090
 DMU  C10  H36  single  0.970  0.020  1.090
 DMU  O2   H37  single  0.850  0.020  0.980
 DMU  O3   H38  single  0.850  0.020  0.980
 DMU  O4   H39  single  0.850  0.020  0.980
 DMU  C11  H40  single  0.970  0.020  1.090
 DMU  C11  H41  single  0.970  0.020  1.090
 DMU  O6   H42  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
 DMU  H1   C1   O49  111.53  3.000
 DMU  H1   C1   C6   108.34  3.000
 DMU  O49  C1   C6   112.05  3.000
 DMU  H1   C1   C2   109.36  3.000
 DMU  O49  C1   C2   107.39  3.000
 DMU  C6   C1   C2   108.09  3.000
 DMU  H2   C2   O55  110.34  3.000
 DMU  H2   C2   C3   107.75  3.000
 DMU  O55  C2   C3   107.95  3.000
 DMU  H2   C2   C1   108.02  3.000
 DMU  O55  C2   C1   111.70  3.000
 DMU  C3   C2   C1   111.02  3.000
 DMU  H3   C3   O7   110.95  3.000
 DMU  H3   C3   C4   108.80  3.000
 DMU  O7   C3   C4   108.58  3.000
 DMU  H3   C3   C2   109.08  3.000
 DMU  O7   C3   C2   109.00  3.000
 DMU  C4   C3   C2   110.42  3.000
 DMU  H4   C4   C57  109.17  3.000
 DMU  H4   C4   O5   110.15  3.000
 DMU  C57  C4   O5   107.77  3.000
 DMU  H4   C4   C3   108.21  3.000
 DMU  C57  C4   C3   111.71  3.000
 DMU  O5   C4   C3   109.83  3.000
 DMU  C6   O5   C4   113.59  3.000
 DMU  H5   C6   O16  110.89  3.000
 DMU  H5   C6   O5   109.66  3.000
 DMU  O16  C6   O5   108.85  3.000
 DMU  H5   C6   C1   109.32  3.000
 DMU  O16  C6   C1   108.93  3.000
 DMU  O5   C6   C1   109.16  3.000
 DMU  C10  O7   C3   118.38  3.000
 DMU  C18  O16  C6   115.13  3.000
 DMU  H7   C18  H6   107.20  3.000
 DMU  H7   C18  C19  110.20  3.000
 DMU  H6   C18  C19  109.90  3.000
 DMU  H7   C18  O16  110.73  3.000
 DMU  H6   C18  O16  109.58  3.000
 DMU  C19  C18  O16  109.20  3.000
 DMU  H9   C19  H8   106.93  3.000
 DMU  H9   C19  C22  109.47  3.000
 DMU  H8   C19  C22  109.78  3.000
 DMU  H9   C19  C18  109.31  3.000
 DMU  H8   C19  C18  109.77  3.000
 DMU  C22  C19  C18  111.47  3.000
 DMU  H11  C22  H10  106.08  3.000
 DMU  H11  C22  C25  109.32  3.000
 DMU  H10  C22  C25  109.20  3.000
 DMU  H11  C22  C19  109.71  3.000
 DMU  H10  C22  C19  109.30  3.000
 DMU  C25  C22  C19  112.99  3.000
 DMU  H13  C25  H12  106.06  3.000
 DMU  H13  C25  C28  109.33  3.000
 DMU  H12  C25  C28  109.49  3.000
 DMU  H13  C25  C22  109.29  3.000
 DMU  H12  C25  C22  109.39  3.000
 DMU  C28  C25  C22  113.05  3.000
 DMU  H15  C28  H14  105.99  3.000
 DMU  H15  C28  C31  109.34  3.000
 DMU  H14  C28  C31  109.28  3.000
 DMU  H15  C28  C25  109.41  3.000
 DMU  H14  C28  C25  109.28  3.000
 DMU  C31  C28  C25  113.28  3.000
 DMU  H17  C31  H16  105.98  3.000
 DMU  H17  C31  C34  109.33  3.000
 DMU  H16  C31  C34  109.38  3.000
 DMU  H17  C31  C28  109.29  3.000
 DMU  H16  C31  C28  109.32  3.000
 DMU  C34  C31  C28  113.27  3.000
 DMU  H19  C34  H18  105.97  3.000
 DMU  H19  C34  C37  109.32  3.000
 DMU  H18  C34  C37  109.29  3.000
 DMU  H19  C34  C31  109.36  3.000
 DMU  H18  C34  C31  109.34  3.000
 DMU  C37  C34  C31  113.30  3.000
 DMU  H21  C37  H20  105.96  3.000
 DMU  H21  C37  C40  109.30  3.000
 DMU  H20  C37  C40  109.32  3.000
 DMU  H21  C37  C34  109.32  3.000
 DMU  H20  C37  C34  109.31  3.000
 DMU  C40  C37  C34  113.36  3.000
 DMU  H23  C40  H22  106.00  3.000
 DMU  H23  C40  C43  109.59  3.000
 DMU  H22  C40  C43  109.57  3.000
 DMU  H23  C40  C37  109.26  3.000
 DMU  H22  C40  C37  109.29  3.000
 DMU  C43  C40  C37  112.90  3.000
 DMU  H26  C43  H25  107.62  3.000
 DMU  H26  C43  H24  107.64  3.000
 DMU  H25  C43  H24  107.46  3.000
 DMU  H26  C43  C40  111.66  3.000
 DMU  H25  C43  C40  111.13  3.000
 DMU  H24  C43  C40  111.13  3.000
 DMU  H27  O49  C1   108.55  3.000
 DMU  H28  O55  C2   108.53  3.000
 DMU  H30  C57  H29  106.97  3.000
 DMU  H30  C57  O61  111.77  3.000
 DMU  H29  C57  O61  111.70  3.000
 DMU  H30  C57  C4   108.76  3.000
 DMU  H29  C57  C4   109.07  3.000
 DMU  O61  C57  C4   108.50  3.000
 DMU  H31  O61  C57  108.00  3.000
 DMU  H32  C5   O3   110.29  3.000
 DMU  H32  C5   C10  106.16  3.000
 DMU  O3   C5   C10  113.20  3.000
 DMU  H32  C5   C7   108.08  3.000
 DMU  O3   C5   C7   109.12  3.000
 DMU  C10  C5   C7   109.85  3.000
 DMU  H33  C7   O4   110.60  3.000
 DMU  H33  C7   C8   108.20  3.000
 DMU  O4   C7   C8   107.40  3.000
 DMU  H33  C7   C5   108.73  3.000
 DMU  C8   C7   C5   110.00  3.000
 DMU  O4   C7   C5   111.84  3.000
 DMU  H34  C8   O2   110.99  3.000
 DMU  H34  C8   C9   108.56  3.000
 DMU  O2   C8   C9   108.20  3.000
 DMU  H34  C8   C7   108.39  3.000
 DMU  O2   C8   C7   111.55  3.000
 DMU  C9   C8   C7   109.08  3.000
 DMU  H35  C9   C11  108.45  3.000
 DMU  H35  C9   O1   110.50  3.000
 DMU  C11  C9   O1   107.09  3.000
 DMU  H35  C9   C8   108.41  3.000
 DMU  C11  C9   C8   112.47  3.000
 DMU  O1   C9   C8   109.91  3.000
 DMU  C10  O1   C9   116.04  3.000
 DMU  H36  C10  O1   105.21  3.000
 DMU  H36  C10  C5   109.76  3.000
 DMU  O1   C10  C5   110.57  3.000
 DMU  H36  C10  O7   110.67  3.000
 DMU  C5   C10  O7   108.98  3.000
 DMU  O1   C10  O7   111.60  3.000
 DMU  H37  O2   C8   107.80  3.000
 DMU  H38  O3   C5   110.05  3.000
 DMU  H39  O4   C7   108.52  3.000
 DMU  H41  C11  H40  107.00  3.000
 DMU  H41  C11  O6   111.91  3.000
 DMU  H40  C11  O6   111.69  3.000
 DMU  H41  C11  C9   109.06  3.000
 DMU  H40  C11  C9   108.44  3.000
 DMU  O6   C11  C9   108.67  3.000
 DMU  H42  O6   C11  107.96  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
 DMU  Var_01  C19  C18  O16  C6   -171.80  30.0  2
 DMU  Var_02  C22  C19  C18  O16   175.80  30.0  3
 DMU  Var_03  C25  C22  C19  C18   179.98  30.0  2
 DMU  Var_04  C28  C25  C22  C19   178.13  30.0  3
 DMU  Var_05  C31  C28  C25  C22  -179.93  30.0  1
 DMU  Var_06  C34  C31  C28  C25   179.46  30.0  1
 DMU  Var_07  C37  C34  C31  C28   179.97  30.0  1
 DMU  Var_08  C40  C37  C34  C31   179.94  30.0  1
 DMU  Var_09  C43  C40  C37  C34   179.99  30.0  1
 DMU  Var_10  H24  C43  C40  C37   -59.75  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
 DMU  chir_01  C1   C6   O49  C2   positiv
 DMU  chir_02  C2   O55  C1   C3   positiv
 DMU  chir_03  C3   O7   C4   C2   positiv
 DMU  chir_04  C4   O5   C3   C57  negativ
 DMU  chir_05  C6   O16  O5   C1   positiv
 DMU  chir_06  C5   O3   C7   C10  positiv
 DMU  chir_07  C7   O4   C5   C8   positiv
 DMU  chir_08  C8   O2   C7   C9   negativ
 DMU  chir_09  C9   O1   C8   C11  negativ
 DMU  chir_10  C10  O1   O7   C5   positiv

