# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 07:52:32 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O)[C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O
#
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
 1DS  1DS  '1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside'  ligand  74  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DS
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
 1DS  O6   O  OH1   0  -0.670  -1.6654  -0.3294   3.2874
 1DS  C6   C  CH2   0  -0.146  -1.9202  -1.6385   2.8180
 1DS  C5   C  CH1   0  -0.028  -2.7438  -1.5378   1.5539
 1DS  C4   C  CH1   0   0.057  -3.0971  -2.8959   0.9462
 1DS  C3   C  CH1   0  -0.054  -3.8718  -2.6926  -0.3591
 1DS  C2   C  CH1   0  -0.015  -3.0966  -1.7585  -1.2925
 1DS  C1   C  CH1   0   0.263  -2.7236  -0.4886  -0.5336
 1DS  O5   O  O2    0  -0.482  -1.9830  -0.8216   0.6059
 1DS  O1   O  O2    0  -0.524  -1.9159   0.2699  -1.3650
 1DS  C2'  C  CT    0   0.459  -1.8783   1.6655  -1.2113
 1DS  C3'  C  CH1   0  -0.004  -3.0203   2.3892  -1.9628
 1DS  C4'  C  CH1   0  -0.060  -4.0637   2.7168  -0.8817
 1DS  C5'  C  CH1   0  -0.012  -3.1831   2.8008   0.3768
 1DS  O2'  O  O2    0  -0.501  -1.9998   2.0454   0.1150
 1DS  C6'  C  CH2   0  -0.193  -3.8296   2.2840   1.6524
 1DS  O6'  O  OH1   0  -0.689  -2.9482   2.3130   2.7469
 1DS  O4'  O  OH1   0  -0.650  -5.0492   1.7181  -0.8649
 1DS  O3'  O  OH1   0  -0.652  -3.4582   1.6056  -3.0286
 1DS  C1'  C  CH2   0  -0.191  -0.5275   2.0955  -1.7641
 1DS  O1'  O  O2    0  -0.455   0.4761   1.4103  -1.0292
 1DS  O2   O  OH1   0  -0.685  -3.9173  -1.4871  -2.4042
 1DS  O3   O  OH1   0  -0.668  -5.1345  -2.1562  -0.0507
 1DS  O4   O  OH1   0  -0.670  -3.8323  -3.6361   1.8860
 1DS  C1N  C  C     0   0.608   1.7464   1.6211  -1.3566
 1DS  C2N  C  CH2   0  -0.583   2.6702   0.7874  -0.5116
 1DS  O1N  O  O     0  -0.454   2.0872   2.3831  -2.2267
 1DS  C3N  C  CH2   0  -0.417   4.1415   0.9591  -0.8516
 1DS  C4N  C  CH2   0  -0.415   5.0258   0.0546  -0.0018
 1DS  C5N  C  CH2   0  -0.412   6.5079   0.1975  -0.3230
 1DS  H1   H  HOH1  0   0.465  -1.3037  -0.3867   4.1764
 1DS  H2   H  HCH2  0   0.199  -0.9847  -2.1736   2.6075
 1DS  H3   H  HCH2  0   0.220  -2.4768  -2.2248   3.5538
 1DS  H4   H  HCH1  0   0.223  -3.6738  -0.9960   1.7903
 1DS  H5   H  HCH1  0   0.218  -2.1533  -3.4012   0.6917
 1DS  H6   H  HCH1  0   0.232  -3.9778  -3.6702  -0.8571
 1DS  H7   H  HCH1  0   0.219  -2.1660  -2.2605  -1.5972
 1DS  H8   H  HCH1  0   0.214  -3.6417   0.0377  -0.2452
 1DS  H9   H  HCH1  0   0.252  -2.6210   3.3512  -2.3140
 1DS  H10  H  HCH1  0   0.259  -4.5183   3.6942  -1.0729
 1DS  H11  H  HCH1  0   0.240  -2.8889   3.8467   0.5284
 1DS  H12  H  HCH2  0   0.228  -4.6827   2.9278   1.8882
 1DS  H13  H  HCH2  0   0.208  -4.2277   1.2759   1.4926
 1DS  H14  H  HOH1  0   0.450  -2.4488   1.4846   2.7604
 1DS  H15  H  HOH1  0   0.462  -5.7919   2.0271  -0.3371
 1DS  H16  H  HOH1  0   0.467  -4.1079   2.1017  -3.5373
 1DS  H17  H  HCH2  0   0.250  -0.4629   1.8567  -2.8294
 1DS  H18  H  HCH2  0   0.247  -0.4201   3.1770  -1.6530
 1DS  H19  H  HOH1  0   0.452  -3.7190  -0.6034  -2.7428
 1DS  H20  H  HOH1  0   0.446  -5.5015  -1.8072  -0.8717
 1DS  H21  H  HOH1  0   0.456  -3.9332  -4.5349   1.5570
 1DS  H22  H  HCH2  0   0.274   2.4864   1.0329   0.5392
 1DS  H23  H  HCH2  0   0.272   2.3716  -0.2603  -0.6217
 1DS  H24  H  HCH2  0   0.224   4.3054   0.7351  -1.9090
 1DS  H25  H  HCH2  0   0.224   4.4378   2.0013  -0.7048
 1DS  H26  H  HCH2  0   0.212   4.8617   0.2738   1.0588
 1DS  H27  H  HCH2  0   0.211   4.7226  -0.9882  -0.1473
 1DS  H28  H  HCH2  0   0.208   6.6697  -0.0103  -1.3863
 1DS  H29  H  HCH2  0   0.208   6.8155   1.2373  -0.1657
 1DS  C7   C  CH2   0  -0.411   7.3914  -0.7224   0.5108
 1DS  C8   C  CH2   0  -0.411   8.8754  -0.5836   0.1943
 1DS  C9   C  CH2   0  -0.406   9.7564  -1.5098   1.0238
 1DS  C10  C  CH2   0  -0.419  11.2422  -1.3655   0.7175
 1DS  C11  C  CH3   0  -0.663  12.1128  -2.2964   1.5503
 1DS  H30  H  HCH2  0   0.207   7.2275  -0.5167   1.5743
 1DS  H31  H  HCH2  0   0.206   7.0823  -1.7615   0.3513
 1DS  H32  H  HCH2  0   0.206   9.0393  -0.7845  -0.8701
 1DS  H33  H  HCH2  0   0.206   9.1857   0.4544   0.3588
 1DS  H34  H  HCH2  0   0.205   9.5870  -1.3141   2.0885
 1DS  H35  H  HCH2  0   0.205   9.4509  -2.5485   0.8541
 1DS  H36  H  HCH2  0   0.210  11.4127  -1.5594  -0.3460
 1DS  H37  H  HCH2  0   0.209  11.5475  -0.3284   0.8889
 1DS  H38  H  HCH3  0   0.226  13.1720  -2.1630   1.3269
 1DS  H39  H  HCH3  0   0.215  11.9763  -2.1152   2.6183
 1DS  H40  H  HCH3  0   0.216  11.8658  -3.3427   1.3609

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
 1DS  O6   C6   single  1.414  0.020  1.414
 1DS  C6   C5   single  1.512  0.020  1.512
 1DS  O2   C2   single  1.408  0.020  1.408
 1DS  C5   O5   single  1.411  0.020  1.411
 1DS  C5   C4   single  1.529  0.020  1.529
 1DS  O5   C1   single  1.399  0.020  1.399
 1DS  O4   C4   single  1.404  0.020  1.404
 1DS  C2   C1   single  1.526  0.020  1.526
 1DS  C2   C3   single  1.531  0.020  1.531
 1DS  C4   C3   single  1.531  0.020  1.531
 1DS  C1   O1   single  1.385  0.020  1.385
 1DS  O3   C3   single  1.406  0.020  1.406
 1DS  O1   C2'  single  1.405  0.020  1.405
 1DS  O2'  C2'  single  1.385  0.020  1.385
 1DS  O2'  C5'  single  1.428  0.020  1.428
 1DS  C2'  C1'  single  1.522  0.020  1.522
 1DS  C2'  C3'  single  1.547  0.020  1.547
 1DS  C1'  O1'  single  1.420  0.020  1.420
 1DS  C6'  C5'  single  1.521  0.020  1.521
 1DS  C6'  O6'  single  1.406  0.020  1.406
 1DS  C5'  C4'  single  1.538  0.020  1.538
 1DS  O3'  C3'  single  1.393  0.020  1.393
 1DS  C3'  C4'  single  1.538  0.020  1.538
 1DS  O1'  C1N  single  1.329  0.020  1.329
 1DS  C4'  O4'  single  1.403  0.020  1.403
 1DS  O1N  C1N  double  1.206  0.020  1.206
 1DS  C1N  C2N  single  1.504  0.020  1.504
 1DS  C2N  C3N  single  1.520  0.020  1.520
 1DS  C3N  C4N  single  1.524  0.020  1.524
 1DS  C4N  C5N  single  1.523  0.020  1.523
 1DS  O6   H1   single  0.850  0.020  0.980
 1DS  C6   H2   single  0.970  0.020  1.090
 1DS  C6   H3   single  0.970  0.020  1.090
 1DS  C5   H4   single  0.970  0.020  1.090
 1DS  C4   H5   single  0.970  0.020  1.090
 1DS  C3   H6   single  0.970  0.020  1.090
 1DS  C2   H7   single  0.970  0.020  1.090
 1DS  C1   H8   single  0.970  0.020  1.090
 1DS  C3'  H9   single  0.970  0.020  1.090
 1DS  C4'  H10  single  0.970  0.020  1.090
 1DS  C5'  H11  single  0.970  0.020  1.090
 1DS  C6'  H12  single  0.970  0.020  1.090
 1DS  C6'  H13  single  0.970  0.020  1.090
 1DS  O6'  H14  single  0.850  0.020  0.980
 1DS  O4'  H15  single  0.850  0.020  0.980
 1DS  O3'  H16  single  0.850  0.020  0.980
 1DS  C1'  H17  single  0.970  0.020  1.090
 1DS  C1'  H18  single  0.970  0.020  1.090
 1DS  O2   H19  single  0.850  0.020  0.980
 1DS  O3   H20  single  0.850  0.020  0.980
 1DS  O4   H21  single  0.850  0.020  0.980
 1DS  C2N  H22  single  0.970  0.020  1.090
 1DS  C2N  H23  single  0.970  0.020  1.090
 1DS  C3N  H24  single  0.970  0.020  1.090
 1DS  C3N  H25  single  0.970  0.020  1.090
 1DS  C4N  H26  single  0.970  0.020  1.090
 1DS  C4N  H27  single  0.970  0.020  1.090
 1DS  C5N  H28  single  0.970  0.020  1.090
 1DS  C5N  H29  single  0.970  0.020  1.090
 1DS  C5N  C7   single  1.524  0.020  1.524
 1DS  C7   C8   single  1.524  0.020  1.524
 1DS  C8   C9   single  1.524  0.020  1.524
 1DS  C9   C10  single  1.524  0.020  1.524
 1DS  C10  C11  single  1.523  0.020  1.523
 1DS  C7   H30  single  0.970  0.020  1.090
 1DS  C7   H31  single  0.970  0.020  1.090
 1DS  C8   H32  single  0.970  0.020  1.090
 1DS  C8   H33  single  0.970  0.020  1.090
 1DS  C9   H34  single  0.970  0.020  1.090
 1DS  C9   H35  single  0.970  0.020  1.090
 1DS  C10  H36  single  0.970  0.020  1.090
 1DS  C10  H37  single  0.970  0.020  1.090
 1DS  C11  H38  single  0.970  0.020  1.090
 1DS  C11  H39  single  0.970  0.020  1.090
 1DS  C11  H40  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
 1DS  H1   O6   C6   108.63  3.000
 1DS  H3   C6   H2   107.54  3.000
 1DS  H3   C6   C5   108.73  3.000
 1DS  H2   C6   C5   109.65  3.000
 1DS  H3   C6   O6   111.40  3.000
 1DS  H2   C6   O6   111.19  3.000
 1DS  C5   C6   O6   108.30  3.000
 1DS  H4   C5   O5   110.47  3.000
 1DS  H4   C5   C4   109.08  3.000
 1DS  O5   C5   C4   107.96  3.000
 1DS  H4   C5   C6   108.25  3.000
 1DS  C4   C5   C6   113.51  3.000
 1DS  O5   C5   C6   107.57  3.000
 1DS  H5   C4   O4   111.21  3.000
 1DS  H5   C4   C3   107.32  3.000
 1DS  O4   C4   C3   112.06  3.000
 1DS  H5   C4   C5   107.55  3.000
 1DS  C3   C4   C5   109.73  3.000
 1DS  O4   C4   C5   108.85  3.000
 1DS  H6   C3   O3   110.55  3.000
 1DS  H6   C3   C2   108.32  3.000
 1DS  O3   C3   C2   110.83  3.000
 1DS  H6   C3   C4   108.42  3.000
 1DS  O3   C3   C4   108.54  3.000
 1DS  C2   C3   C4   110.15  3.000
 1DS  H7   C2   O2   111.23  3.000
 1DS  H7   C2   C1   108.10  3.000
 1DS  O2   C2   C1   112.00  3.000
 1DS  H7   C2   C3   108.58  3.000
 1DS  C1   C2   C3   109.17  3.000
 1DS  O2   C2   C3   107.68  3.000
 1DS  H8   C1   O1   112.53  3.000
 1DS  H8   C1   O5   110.06  3.000
 1DS  O1   C1   O5   108.08  3.000
 1DS  H8   C1   C2   109.00  3.000
 1DS  O1   C1   C2   107.44  3.000
 1DS  O5   C1   C2   109.65  3.000
 1DS  C1   O5   C5   112.49  3.000
 1DS  C2'  O1   C1   119.60  3.000
 1DS  C1'  C2'  O2'  110.39  3.000
 1DS  C1'  C2'  C3'  110.28  3.000
 1DS  O2'  C2'  C3'  105.79  3.000
 1DS  C3'  C2'  O1   113.08  3.000
 1DS  C1'  C2'  O1   105.36  3.000
 1DS  O2'  C2'  O1   112.03  3.000
 1DS  H9   C3'  O3'  111.22  3.000
 1DS  H9   C3'  C4'  106.54  3.000
 1DS  O3'  C3'  C4'  116.38  3.000
 1DS  H9   C3'  C2'  107.25  3.000
 1DS  C4'  C3'  C2'  105.01  3.000
 1DS  O3'  C3'  C2'  109.91  3.000
 1DS  H10  C4'  O4'  110.23  3.000
 1DS  H10  C4'  C5'  109.38  3.000
 1DS  O4'  C4'  C5'  115.54  3.000
 1DS  H10  C4'  C3'  110.44  3.000
 1DS  O4'  C4'  C3'  109.47  3.000
 1DS  C5'  C4'  C3'  101.44  3.000
 1DS  H11  C5'  C6'  108.80  3.000
 1DS  H11  C5'  O2'  107.91  3.000
 1DS  C6'  C5'  O2'  109.05  3.000
 1DS  H11  C5'  C4'  108.57  3.000
 1DS  C6'  C5'  C4'  115.11  3.000
 1DS  O2'  C5'  C4'  107.18  3.000
 1DS  C5'  O2'  C2'  113.17  3.000
 1DS  H13  C6'  H12  106.83  3.000
 1DS  H13  C6'  O6'  111.13  3.000
 1DS  H12  C6'  O6'  107.99  3.000
 1DS  H13  C6'  C5'  110.17  3.000
 1DS  H12  C6'  C5'  108.19  3.000
 1DS  O6'  C6'  C5'  112.30  3.000
 1DS  H14  O6'  C6'  108.48  3.000
 1DS  H15  O4'  C4'  108.67  3.000
 1DS  H16  O3'  C3'  109.05  3.000
 1DS  H18  C1'  H17  108.02  3.000
 1DS  H18  C1'  O1'  110.83  3.000
 1DS  H17  C1'  O1'  110.92  3.000
 1DS  H18  C1'  C2'  109.27  3.000
 1DS  H17  C1'  C2'  110.16  3.000
 1DS  O1'  C1'  C2'  107.63  3.000
 1DS  C1N  O1'  C1'  118.14  3.000
 1DS  H19  O2   C2   109.46  3.000
 1DS  H20  O3   C3   107.03  3.000
 1DS  H21  O4   C4   108.57  3.000
 1DS  O1N  C1N  C2N  125.60  3.000
 1DS  C2N  C1N  O1'  111.15  3.000
 1DS  O1N  C1N  O1'  123.25  3.000
 1DS  H23  C2N  H22  105.38  3.000
 1DS  H23  C2N  C3N  110.46  3.000
 1DS  H22  C2N  C3N  110.61  3.000
 1DS  H23  C2N  C1N  107.84  3.000
 1DS  H22  C2N  C1N  108.17  3.000
 1DS  C3N  C2N  C1N  113.97  3.000
 1DS  H25  C3N  H24  106.53  3.000
 1DS  H25  C3N  C4N  109.49  3.000
 1DS  H24  C3N  C4N  109.32  3.000
 1DS  H25  C3N  C2N  109.87  3.000
 1DS  H24  C3N  C2N  109.78  3.000
 1DS  C4N  C3N  C2N  111.71  3.000
 1DS  H27  C4N  H26  106.12  3.000
 1DS  H27  C4N  C5N  109.30  3.000
 1DS  H26  C4N  C5N  109.34  3.000
 1DS  H27  C4N  C3N  109.28  3.000
 1DS  H26  C4N  C3N  109.53  3.000
 1DS  C5N  C4N  C3N  113.04  3.000
 1DS  C7   C5N  H29  109.36  3.000
 1DS  C7   C5N  H28  109.32  3.000
 1DS  H29  C5N  H28  106.14  3.000
 1DS  C7   C5N  C4N  113.09  3.000
 1DS  H29  C5N  C4N  109.39  3.000
 1DS  H28  C5N  C4N  109.30  3.000
 1DS  H31  C7   H30  106.08  3.000
 1DS  H31  C7   C8   109.32  3.000
 1DS  H30  C7   C8   109.29  3.000
 1DS  H31  C7   C5N  109.22  3.000
 1DS  H30  C7   C5N  109.33  3.000
 1DS  C8   C7   C5N  113.33  3.000
 1DS  H33  C8   H32  106.09  3.000
 1DS  H33  C8   C9   109.29  3.000
 1DS  H32  C8   C9   109.32  3.000
 1DS  H33  C8   C7   109.32  3.000
 1DS  H32  C8   C7   109.32  3.000
 1DS  C9   C8   C7   113.25  3.000
 1DS  H35  C9   H34  106.06  3.000
 1DS  H35  C9   C10  109.29  3.000
 1DS  H34  C9   C10  109.22  3.000
 1DS  H35  C9   C8   109.31  3.000
 1DS  H34  C9   C8   109.33  3.000
 1DS  C10  C9   C8   113.37  3.000
 1DS  H37  C10  H36  106.06  3.000
 1DS  H37  C10  C11  109.52  3.000
 1DS  H36  C10  C11  109.52  3.000
 1DS  H37  C10  C9   109.28  3.000
 1DS  H36  C10  C9   109.30  3.000
 1DS  C11  C10  C9   112.93  3.000
 1DS  H40  C11  H39  107.49  3.000
 1DS  H40  C11  H38  107.54  3.000
 1DS  H39  C11  H38  107.54  3.000
 1DS  H40  C11  C10  111.21  3.000
 1DS  H39  C11  C10  111.23  3.000
 1DS  H38  C11  C10  111.62  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
 1DS  Var_01  O1N  C1N  O1'  C1'     1.51  30.0  3
 1DS  Var_02  C3N  C2N  C1N  O1'   178.88  30.0  3
 1DS  Var_03  C4N  C3N  C2N  C1N  -177.89  30.0  3
 1DS  Var_04  C5N  C4N  C3N  C2N   179.72  30.0  3
 1DS  Var_05  C7   C5N  C4N  C3N  -179.09  30.0  3
 1DS  Var_06  C8   C7   C5N  C4N  -179.98  30.0  3
 1DS  Var_07  C9   C8   C7   C5N  -179.69  30.0  3
 1DS  Var_08  C10  C9   C8   C7   -179.54  30.0  3
 1DS  Var_09  C11  C10  C9   C8   -179.93  30.0  3
 1DS  Var_10  H17  C1'  O1'  C1N    58.51  30.0  2
 1DS  Var_11  H38  C11  C10  C9   -178.99  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
 1DS  chir_01  C5   C6   O5   C4   negativ
 1DS  chir_02  C4   O4   C5   C3   positiv
 1DS  chir_03  C3   O3   C4   C2   positiv
 1DS  chir_04  C2   O2   C3   C1   positiv
 1DS  chir_05  C1   O1   O5   C2   positiv
 1DS  chir_06  C2'  O2'  C1'  C3'  positiv
 1DS  chir_07  C3'  O3'  C2'  C4'  positiv
 1DS  chir_08  C4'  O4'  C5'  C3'  negativ
 1DS  chir_09  C5'  O2'  C4'  C6'  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 1DS  plan-1  O1'  0.020
 1DS  plan-1  C1N  0.020
 1DS  plan-1  C2N  0.020
 1DS  plan-1  O1N  0.020

