# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:28:05 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-[(4-phenyl-1H-1,2,3-triazol-1-yl)acetyl]-beta-D-glucopyranosylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3ccccc3)[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
 DL8  DL8  N-[(4-phenyl-1H-1,2,3-triazol-1-yl)acetyl]-beta-D-glucopyranosylamine  ligand  46  26  .  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_DL8
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
 DL8  C12  C  CR16  0  -0.291   6.2835  -0.7718  -0.8369
 DL8  C13  C  CR16  0  -0.239   7.5195  -0.2467  -1.1822
 DL8  C14  C  CR16  0  -0.266   7.9135   0.9960  -0.7031
 DL8  C15  C  CR16  0  -0.235   7.0588   1.7104   0.1267
 DL8  C16  C  CR16  0  -0.335   5.8228   1.1872   0.4735
 DL8  C11  C  CR6   0   0.066   5.4182  -0.0600  -0.0049
 DL8  C10  C  CR5   0   0.160   4.1152  -0.6130   0.3552
 DL8  C9   C  CR15  0  -0.069   3.0809  -0.0484   1.0640
 DL8  N4   N  N     0  -0.319   3.7273  -1.8623   0.0033
 DL8  N3   N  N     0  -0.084   2.5439  -2.0871   0.4467
 DL8  N2   N  NR5   0  -0.249   2.1448  -1.0074   1.0987
 DL8  C8   C  CH2   0  -0.454   0.8133  -0.9360   1.6297
 DL8  C7   C  C     0   0.562  -0.1593  -0.4081   0.5815
 DL8  O7   O  O     0  -0.454   0.2224   0.2101  -0.3896
 DL8  N1   N  NH1   0  -0.688  -1.4487  -0.6893   0.8593
 DL8  C1   C  CH1   0   0.209  -2.5513  -0.2141   0.0857
 DL8  O5   O  O2    0  -0.488  -3.1136   0.8915   0.7481
 DL8  C5   C  CH1   0  -0.017  -4.1659   1.5044   0.0292
 DL8  C6   C  CH2   0  -0.156  -4.5981   2.7309   0.8043
 DL8  O6   O  OH1   0  -0.670  -3.5236   3.6386   0.8525
 DL8  C4   C  CH1   0   0.037  -5.3125   0.5092  -0.1540
 DL8  O4   O  OH1   0  -0.672  -6.3154   1.1309  -0.9169
 DL8  C3   C  CH1   0  -0.007  -4.7911  -0.7469  -0.8428
 DL8  O3   O  OH1   0  -0.671  -5.8569  -1.6620  -0.9152
 DL8  C2   C  CH1   0  -0.029  -3.5994  -1.3162  -0.0864
 DL8  O2   O  OH1   0  -0.662  -3.0930  -2.3918  -0.8329
 DL8  H12  H  HCR6  0   0.255   5.9886  -1.7404  -1.2183
 DL8  H13  H  HCR6  0   0.259   8.1768  -0.8110  -1.8307
 DL8  H14  H  HCR6  0   0.258   8.8786   1.4038  -0.9740
 DL8  H15  H  HCR6  0   0.260   7.3545   2.6787   0.5086
 DL8  H16  H  HCR6  0   0.249   5.1744   1.7570   1.1275
 DL8  H9   H  HCR5  0   0.312   2.9434   0.9131   1.5284
 DL8  H81  H  HCH2  0   0.320   0.5251  -1.9253   1.9839
 DL8  H82  H  HCH2  0   0.329   0.8086  -0.2646   2.4898
 DL8  HN1  H  HNH1  0   0.415  -1.6593  -1.1807   1.7169
 DL8  H1   H  HCH1  0   0.239  -2.1731   0.0778  -0.9023
 DL8  H5   H  HCH1  0   0.226  -3.8102   1.8139  -0.9674
 DL8  H61  H  HCH2  0   0.214  -5.4732   3.1638   0.3088
 DL8  H62  H  HCH2  0   0.198  -4.9165   2.4204   1.8093
 DL8  HO6  H  HOH1  0   0.457  -3.8203   4.4246   1.3197
 DL8  H4   H  HCH1  0   0.213  -5.6898   0.2271   0.8424
 DL8  HO4  H  HOH1  0   0.455  -7.0194   0.4905  -1.0641
 DL8  H3   H  HCH1  0   0.219  -4.4490  -0.4620  -1.8509
 DL8  HO3  H  HOH1  0   0.458  -5.6026  -2.3872  -1.4945
 DL8  H2   H  HCH1  0   0.230  -3.9358  -1.6376   0.9113
 DL8  HO2  H  HOH1  0   0.458  -2.4809  -2.8944  -0.2862

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
 DL8  C12  C11  aromatic  1.396  0.020  1.396
 DL8  C12  C13  aromatic  1.387  0.020  1.387
 DL8  C12  H12  single    0.930  0.020  1.080
 DL8  C13  C14  aromatic  1.389  0.020  1.389
 DL8  C13  H13  single    0.930  0.020  1.080
 DL8  C14  C15  aromatic  1.389  0.020  1.389
 DL8  C14  H14  single    0.930  0.020  1.080
 DL8  C15  C16  aromatic  1.386  0.020  1.386
 DL8  C15  H15  single    0.930  0.020  1.080
 DL8  C16  C11  aromatic  1.396  0.020  1.396
 DL8  C16  H16  single    0.930  0.020  1.080
 DL8  C11  C10  single    1.461  0.020  1.461
 DL8  C10  C9   aromatic  1.375  0.020  1.375
 DL8  C10  N4   aromatic  1.355  0.020  1.355
 DL8  C9   N2   aromatic  1.341  0.020  1.341
 DL8  C9   H9   single    0.930  0.020  1.080
 DL8  N4   N3   aromatic  1.284  0.020  1.284
 DL8  N3   N2   aromatic  1.323  0.020  1.323
 DL8  N2   C8   single    1.435  0.020  1.435
 DL8  C8   C7   single    1.524  0.020  1.524
 DL8  C8   H81  single    0.970  0.020  1.090
 DL8  C8   H82  single    0.970  0.020  1.090
 DL8  C7   N1   single    1.349  0.020  1.349
 DL8  C7   O7   double    1.213  0.020  1.213
 DL8  N1   C1   single    1.428  0.020  1.428
 DL8  N1   HN1  single    0.860  0.020  1.020
 DL8  C1   C2   single    1.531  0.020  1.531
 DL8  C1   O5   single    1.406  0.020  1.406
 DL8  C1   H1   single    0.970  0.020  1.090
 DL8  O5   C5   single    1.414  0.020  1.414
 DL8  C5   C4   single    1.529  0.020  1.529
 DL8  C5   C6   single    1.514  0.020  1.514
 DL8  C5   H5   single    0.970  0.020  1.090
 DL8  C6   O6   single    1.407  0.020  1.407
 DL8  C6   H61  single    0.970  0.020  1.090
 DL8  C6   H62  single    0.970  0.020  1.090
 DL8  O6   HO6  single    0.850  0.020  0.980
 DL8  C4   O4   single    1.405  0.020  1.405
 DL8  C4   C3   single    1.525  0.020  1.525
 DL8  C4   H4   single    0.970  0.020  1.090
 DL8  O4   HO4  single    0.850  0.020  0.980
 DL8  C3   O3   single    1.407  0.020  1.407
 DL8  C3   C2   single    1.522  0.020  1.522
 DL8  C3   H3   single    0.970  0.020  1.090
 DL8  O3   HO3  single    0.850  0.020  0.980
 DL8  C2   O2   single    1.404  0.020  1.404
 DL8  C2   H2   single    0.970  0.020  1.090
 DL8  O2   HO2  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
 DL8  H12  C12  C11  119.85  3.000
 DL8  H12  C12  C13  119.62  3.000
 DL8  C11  C12  C13  120.53  3.000
 DL8  H13  C13  C14  120.07  3.000
 DL8  H13  C13  C12  119.55  3.000
 DL8  C14  C13  C12  120.38  3.000
 DL8  H14  C14  C15  120.30  3.000
 DL8  H14  C14  C13  120.25  3.000
 DL8  C15  C14  C13  119.45  3.000
 DL8  H15  C15  C16  119.54  3.000
 DL8  H15  C15  C14  120.20  3.000
 DL8  C16  C15  C14  120.27  3.000
 DL8  H16  C16  C11  120.23  3.000
 DL8  H16  C16  C15  119.10  3.000
 DL8  C11  C16  C15  120.66  3.000
 DL8  C10  C11  C16  120.83  3.000
 DL8  C10  C11  C12  120.47  3.000
 DL8  C16  C11  C12  118.70  3.000
 DL8  N4   C10  C9   107.29  3.000
 DL8  N4   C10  C11  122.72  3.000
 DL8  C9   C10  C11  129.99  3.000
 DL8  H9   C9   N2   122.59  3.000
 DL8  H9   C9   C10  133.24  3.000
 DL8  N2   C9   C10  104.17  3.000
 DL8  N3   N4   C10  109.62  3.000
 DL8  N2   N3   N4   107.79  3.000
 DL8  C8   N2   N3   120.19  3.000
 DL8  C8   N2   C9   128.44  3.000
 DL8  N3   N2   C9   111.13  3.000
 DL8  H82  C8   H81  107.54  3.000
 DL8  H82  C8   C7   109.04  3.000
 DL8  H81  C8   C7   111.67  3.000
 DL8  H82  C8   N2   109.04  3.000
 DL8  H81  C8   N2   108.69  3.000
 DL8  C7   C8   N2   110.78  3.000
 DL8  N1   C7   O7   124.89  3.000
 DL8  O7   C7   C8   121.76  3.000
 DL8  N1   C7   C8   113.34  3.000
 DL8  HN1  N1   C1   117.42  3.000
 DL8  HN1  N1   C7   118.38  3.000
 DL8  C1   N1   C7   123.86  3.000
 DL8  H1   C1   C2   109.04  3.000
 DL8  H1   C1   O5   110.66  3.000
 DL8  C2   C1   O5   110.20  3.000
 DL8  H1   C1   N1   108.06  3.000
 DL8  O5   C1   N1   108.37  3.000
 DL8  C2   C1   N1   110.48  3.000
 DL8  C5   O5   C1   113.50  3.000
 DL8  H5   C5   C4   108.44  3.000
 DL8  H5   C5   C6   109.12  3.000
 DL8  C4   C5   C6   111.99  3.000
 DL8  H5   C5   O5   109.95  3.000
 DL8  C6   C5   O5   107.65  3.000
 DL8  C4   C5   O5   109.68  3.000
 DL8  H62  C6   H61  107.10  3.000
 DL8  H62  C6   O6   111.85  3.000
 DL8  H61  C6   O6   111.76  3.000
 DL8  H62  C6   C5   108.78  3.000
 DL8  H61  C6   C5   108.47  3.000
 DL8  O6   C6   C5   108.79  3.000
 DL8  HO6  O6   C6   107.96  3.000
 DL8  H4   C4   C3   108.35  3.000
 DL8  H4   C4   O4   111.09  3.000
 DL8  C3   C4   O4   111.31  3.000
 DL8  H4   C4   C5   108.35  3.000
 DL8  C3   C4   C5   109.50  3.000
 DL8  O4   C4   C5   108.19  3.000
 DL8  HO4  O4   C4   108.09  3.000
 DL8  H3   C3   C2   107.95  3.000
 DL8  H3   C3   O3   110.88  3.000
 DL8  C2   C3   O3   112.06  3.000
 DL8  H3   C3   C4   107.85  3.000
 DL8  C2   C3   C4   110.57  3.000
 DL8  O3   C3   C4   107.46  3.000
 DL8  HO3  O3   C3   108.72  3.000
 DL8  H2   C2   O2   111.62  3.000
 DL8  H2   C2   C3   108.69  3.000
 DL8  O2   C2   C3   107.74  3.000
 DL8  H2   C2   C1   108.51  3.000
 DL8  O2   C2   C1   111.38  3.000
 DL8  C3   C2   C1   108.83  3.000
 DL8  HO2  O2   C2   109.12  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
 DL8  CONST_01  C15  C16  C11  C12    0.00   0.0  0
 DL8  CONST_02  C9   C10  C11  C12  180.00   0.0  0
 DL8  CONST_03  N4   C10  C11  C12    0.00   0.0  0
 DL8  CONST_04  C15  C14  C13  C12    0.00   0.0  0
 DL8  CONST_05  C16  C11  C12  C13    0.00   0.0  0
 DL8  CONST_06  C10  C11  C12  C13  180.00   0.0  0
 DL8  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 DL8  CONST_08  C11  C12  C13  C14    0.00   0.0  0
 DL8  CONST_09  C11  C16  C15  C14    0.00   0.0  0
 DL8  CONST_10  C10  C11  C16  C15  180.00   0.0  0
 DL8  CONST_11  C9   C10  C11  C16    0.00   0.0  0
 DL8  CONST_12  N4   C10  C11  C16  180.00   0.0  0
 DL8  CONST_13  N2   C9   C10  C11  180.00   0.0  0
 DL8  CONST_14  N3   N4   C10  C11  180.00   0.0  0
 DL8  CONST_15  N3   N2   C9   C10    0.00   0.0  0
 DL8  CONST_16  N2   N3   N4   C10    0.00   0.0  0
 DL8  CONST_17  N3   N4   C10  C9     0.00   0.0  0
 DL8  CONST_18  N4   N3   N2   C9     0.00   0.0  0
 DL8  CONST_19  N2   C9   C10  N4     0.00   0.0  0
 DL8  CONST_20  C8   N2   C9   C10  180.00   0.0  0
 DL8  CONST_21  C8   N2   N3   N4   180.00   0.0  0
 DL8  CONST_22  H16  C16  C11  C12  180.00   0.0  0
 DL8  CONST_23  H14  C14  C13  C12  180.00   0.0  0
 DL8  CONST_24  H15  C15  C14  C13  180.00   0.0  0
 DL8  CONST_25  H12  C12  C13  C14  180.00   0.0  0
 DL8  CONST_26  H13  C13  C14  C15  180.00   0.0  0
 DL8  CONST_27  H9   C9   C10  C11    0.00   0.0  0
 DL8  CONST_28  C1   N1   C7   C8   180.00   0.0  0
 DL8  CONST_29  C1   N1   C7   O7     0.00   0.0  0
 DL8  CONST_30  HN1  N1   C7   C8     0.00   0.0  0
 DL8  Var_01    C7   C8   N2   C9    86.82  30.0  2
 DL8  Var_02    N1   C7   C8   N2   161.12  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
 DL8  chir_01  C1  N1  C2  O5  negativ
 DL8  chir_02  C5  O5  C6  C4  positiv
 DL8  chir_03  C4  O4  C5  C3  positiv
 DL8  chir_04  C3  O3  C2  C4  positiv
 DL8  chir_05  C2  O2  C3  C1  positiv

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
 DL8  plan-1  C11  0.020
 DL8  plan-1  C10  0.020
 DL8  plan-1  C9   0.020
 DL8  plan-1  N4   0.020
 DL8  plan-1  N3   0.020
 DL8  plan-1  N2   0.020
 DL8  plan-1  C8   0.020
 DL8  plan-1  H9   0.020
 DL8  plan-2  C12  0.020
 DL8  plan-2  C13  0.020
 DL8  plan-2  C14  0.020
 DL8  plan-2  C15  0.020
 DL8  plan-2  C16  0.020
 DL8  plan-2  C11  0.020
 DL8  plan-2  C10  0.020
 DL8  plan-2  H12  0.020
 DL8  plan-2  H13  0.020
 DL8  plan-2  H14  0.020
 DL8  plan-2  H15  0.020
 DL8  plan-2  H16  0.020
 DL8  plan-3  C8   0.020
 DL8  plan-3  C7   0.020
 DL8  plan-3  O7   0.020
 DL8  plan-3  N1   0.020
 DL8  plan-3  C1   0.020
 DL8  plan-3  HN1  0.020

