# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 00:08:21 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3cccc4ccccc34
#
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
 LEW  LEW  1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole  ligand  45  26  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LEW
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
 LEW  C18  C  CR66  0   0.111  -3.9541  -0.0470  -0.1721
 LEW  C17  C  CR16  0  -0.329  -3.7833  -0.9795  -1.2249
 LEW  C16  C  CR16  0  -0.250  -4.8608  -1.5867  -1.8113
 LEW  C15  C  CR16  0  -0.259  -6.1708  -1.2990  -1.3803
 LEW  C14  C  CR16  0  -0.310  -6.3705  -0.4137  -0.3585
 LEW  C13  C  CR66  0   0.108  -5.2774   0.2260   0.2729
 LEW  C12  C  CR16  0  -0.321  -5.4878   1.1200   1.3479
 LEW  C11  C  CR16  0  -0.246  -4.4286   1.7222   1.9652
 LEW  C10  C  CR16  0  -0.331  -3.1182   1.4674   1.5227
 LEW  C9   C  CR6   0   0.064  -2.8648   0.6069   0.4801
 LEW  C8   C  CR5   0   0.087  -1.4699   0.3858   0.0880
 LEW  C7   C  CR15  0  -0.070  -0.3833   0.2000   0.9061
 LEW  N3   N  N     0  -0.303  -1.0204   0.3698  -1.1924
 LEW  N2   N  N     0  -0.095   0.2497   0.1866  -1.1990
 LEW  N1   N  NR5   0  -0.323   0.6519   0.0852   0.0584
 LEW  C1   C  CH1   0   0.224   2.0413  -0.1369   0.3743
 LEW  O5   O  O2    0  -0.481   2.7474   0.9954  -0.0257
 LEW  C5   C  CH1   0  -0.022   4.1139   0.9623   0.3551
 LEW  C6   C  CH2   0  -0.157   4.7368   2.2702  -0.0818
 LEW  O6   O  OH1   0  -0.669   4.1028   3.3263   0.5978
 LEW  C4   C  CH1   0   0.034   4.8066  -0.2414  -0.2878
 LEW  O4   O  OH1   0  -0.670   6.1276  -0.2766   0.1886
 LEW  C3   C  CH1   0  -0.004   4.0539  -1.5218   0.0594
 LEW  O3   O  OH1   0  -0.669   4.6775  -2.5787  -0.6233
 LEW  C2   C  CH1   0  -0.032   2.5842  -1.3887  -0.3183
 LEW  O2   O  OH1   0  -0.662   1.9021  -2.5367   0.1121
 LEW  H17  H  HCR6  0   0.254  -2.7903  -1.2133  -1.5797
 LEW  H16  H  HCR6  0   0.260  -4.7065  -2.2959  -2.6140
 LEW  H15  H  HCR6  0   0.260  -7.0131  -1.7852  -1.8548
 LEW  H14  H  HCR6  0   0.257  -7.3730  -0.1934  -0.0119
 LEW  H12  H  HCR6  0   0.259  -6.5010   1.3157   1.6771
 LEW  H11  H  HCR6  0   0.262  -4.5871   2.4054   2.7888
 LEW  H10  H  HCR6  0   0.259  -2.2936   1.9754   2.0071
 LEW  H7   H  HCR5  0   0.322  -0.2781   0.1351   1.9757
 LEW  H1   H  HCH1  0   0.258   2.0884  -0.2743   1.4632
 LEW  H5   H  HCH1  0   0.235   4.1928   0.8710   1.4502
 LEW  H6   H  HCH2  0   0.220   5.8076   2.2286   0.1391
 LEW  H6A  H  HCH2  0   0.199   4.6352   2.3637  -1.1722
 LEW  HO6  H  HOH1  0   0.458   4.6109   4.1269   0.4410
 LEW  H4   H  HCH1  0   0.219   4.7825  -0.1112  -1.3819
 LEW  HO4  H  HOH1  0   0.457   6.5727  -1.0325  -0.2089
 LEW  H3   H  HCH1  0   0.221   4.1166  -1.6670   1.1504
 LEW  HO3  H  HOH1  0   0.458   4.2952  -3.4085  -0.3202
 LEW  H2   H  HCH1  0   0.252   2.5069  -1.2504  -1.4041
 LEW  HO2  H  HOH1  0   0.464   1.1698  -2.7126  -0.4853

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
 LEW  C17  C18  aromatic  1.417  0.020  1.417
 LEW  C18  C13  aromatic  1.423  0.020  1.423
 LEW  C18  C9   aromatic  1.428  0.020  1.428
 LEW  C16  C17  aromatic  1.369  0.020  1.369
 LEW  C17  H17  single    0.930  0.020  1.080
 LEW  C16  C15  aromatic  1.409  0.020  1.409
 LEW  C16  H16  single    0.930  0.020  1.080
 LEW  C15  C14  aromatic  1.367  0.020  1.367
 LEW  C15  H15  single    0.930  0.020  1.080
 LEW  C14  C13  aromatic  1.415  0.020  1.415
 LEW  C14  H14  single    0.930  0.020  1.080
 LEW  C13  C12  aromatic  1.414  0.020  1.414
 LEW  C12  C11  aromatic  1.366  0.020  1.366
 LEW  C12  H12  single    0.930  0.020  1.080
 LEW  C10  C11  aromatic  1.406  0.020  1.406
 LEW  C11  H11  single    0.930  0.020  1.080
 LEW  C9   C10  aromatic  1.375  0.020  1.375
 LEW  C10  H10  single    0.930  0.020  1.080
 LEW  C8   C9   single    1.466  0.020  1.466
 LEW  C7   C8   aromatic  1.373  0.020  1.373
 LEW  C8   N3   aromatic  1.357  0.020  1.357
 LEW  N1   C7   aromatic  1.343  0.020  1.343
 LEW  C7   H7   single    0.930  0.020  1.080
 LEW  N2   N3   aromatic  1.283  0.020  1.283
 LEW  N1   N2   aromatic  1.324  0.020  1.324
 LEW  C1   N1   single    1.442  0.020  1.442
 LEW  C2   C1   single    1.530  0.020  1.530
 LEW  C1   O5   single    1.393  0.020  1.393
 LEW  C1   H1   single    0.970  0.020  1.090
 LEW  C5   O5   single    1.419  0.020  1.419
 LEW  C4   C5   single    1.530  0.020  1.530
 LEW  C5   C6   single    1.513  0.020  1.513
 LEW  C5   H5   single    0.970  0.020  1.090
 LEW  O6   C6   single    1.407  0.020  1.407
 LEW  C6   H6   single    0.970  0.020  1.090
 LEW  C6   H6A  single    0.970  0.020  1.090
 LEW  O6   HO6  single    0.850  0.020  0.980
 LEW  O4   C4   single    1.405  0.020  1.405
 LEW  C3   C4   single    1.525  0.020  1.525
 LEW  C4   H4   single    0.970  0.020  1.090
 LEW  O4   HO4  single    0.850  0.020  0.980
 LEW  O3   C3   single    1.404  0.020  1.404
 LEW  C3   C2   single    1.523  0.020  1.523
 LEW  C3   H3   single    0.970  0.020  1.090
 LEW  O3   HO3  single    0.850  0.020  0.980
 LEW  O2   C2   single    1.403  0.020  1.403
 LEW  C2   H2   single    0.970  0.020  1.090
 LEW  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
 LEW  C9   C18  C13  118.61  3.000
 LEW  C9   C18  C17  123.29  3.000
 LEW  C13  C18  C17  118.09  3.000
 LEW  H17  C17  C16  119.14  3.000
 LEW  H17  C17  C18  119.83  3.000
 LEW  C16  C17  C18  121.03  3.000
 LEW  H16  C16  C15  119.56  3.000
 LEW  H16  C16  C17  119.75  3.000
 LEW  C15  C16  C17  120.69  3.000
 LEW  H15  C15  C14  120.34  3.000
 LEW  H15  C15  C16  119.86  3.000
 LEW  C14  C15  C16  119.79  3.000
 LEW  H14  C14  C13  118.69  3.000
 LEW  H14  C14  C15  120.41  3.000
 LEW  C13  C14  C15  120.90  3.000
 LEW  C12  C13  C14  120.67  3.000
 LEW  C12  C13  C18  119.84  3.000
 LEW  C14  C13  C18  119.49  3.000
 LEW  H12  C12  C11  120.56  3.000
 LEW  H12  C12  C13  118.98  3.000
 LEW  C11  C12  C13  120.46  3.000
 LEW  H11  C11  C10  119.37  3.000
 LEW  H11  C11  C12  120.59  3.000
 LEW  C10  C11  C12  120.03  3.000
 LEW  H10  C10  C9   119.49  3.000
 LEW  H10  C10  C11  118.93  3.000
 LEW  C9   C10  C11  121.57  3.000
 LEW  C8   C9   C10  118.20  3.000
 LEW  C8   C9   C18  122.32  3.000
 LEW  C10  C9   C18  119.48  3.000
 LEW  N3   C8   C7   107.36  3.000
 LEW  N3   C8   C9   124.71  3.000
 LEW  C7   C8   C9   127.90  3.000
 LEW  H7   C7   N1   123.14  3.000
 LEW  H7   C7   C8   132.65  3.000
 LEW  N1   C7   C8   104.21  3.000
 LEW  N2   N3   C8   109.54  3.000
 LEW  N1   N2   N3   107.86  3.000
 LEW  C1   N1   N2   120.83  3.000
 LEW  C1   N1   C7   128.14  3.000
 LEW  N2   N1   C7   111.03  3.000
 LEW  H1   C1   C2   109.34  3.000
 LEW  H1   C1   O5   111.38  3.000
 LEW  C2   C1   O5   110.80  3.000
 LEW  H1   C1   N1   106.12  3.000
 LEW  O5   C1   N1   107.47  3.000
 LEW  C2   C1   N1   111.63  3.000
 LEW  C5   O5   C1   113.08  3.000
 LEW  H5   C5   C4   108.66  3.000
 LEW  H5   C5   C6   109.21  3.000
 LEW  C4   C5   C6   111.85  3.000
 LEW  H5   C5   O5   109.74  3.000
 LEW  C6   C5   O5   107.38  3.000
 LEW  C4   C5   O5   109.97  3.000
 LEW  H6A  C6   H6   107.10  3.000
 LEW  H6A  C6   O6   111.94  3.000
 LEW  H6   C6   O6   111.85  3.000
 LEW  H6A  C6   C5   108.78  3.000
 LEW  H6   C6   C5   108.17  3.000
 LEW  O6   C6   C5   108.90  3.000
 LEW  HO6  O6   C6   107.95  3.000
 LEW  H4   C4   C3   108.33  3.000
 LEW  H4   C4   O4   111.11  3.000
 LEW  C3   C4   O4   111.46  3.000
 LEW  H4   C4   C5   108.32  3.000
 LEW  C3   C4   C5   109.95  3.000
 LEW  O4   C4   C5   107.63  3.000
 LEW  HO4  O4   C4   108.32  3.000
 LEW  H3   C3   C2   108.17  3.000
 LEW  H3   C3   O3   110.90  3.000
 LEW  C2   C3   O3   111.94  3.000
 LEW  H3   C3   C4   107.93  3.000
 LEW  C2   C3   C4   110.26  3.000
 LEW  O3   C3   C4   107.58  3.000
 LEW  HO3  O3   C3   108.62  3.000
 LEW  H2   C2   O2   111.86  3.000
 LEW  H2   C2   C3   108.93  3.000
 LEW  O2   C2   C3   108.75  3.000
 LEW  H2   C2   C1   108.65  3.000
 LEW  O2   C2   C1   110.98  3.000
 LEW  C3   C2   C1   107.55  3.000
 LEW  HO2  O2   C2   109.23  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
 LEW  CONST_01  C15  C16  C17  C18    0.00  0.0  0
 LEW  CONST_02  C15  C14  C13  C18    0.00  0.0  0
 LEW  CONST_03  C11  C12  C13  C18    0.00  0.0  0
 LEW  CONST_04  C11  C10  C9   C18    0.00  0.0  0
 LEW  CONST_07  C14  C13  C18  C17    0.00  0.0  0
 LEW  CONST_08  C12  C13  C18  C17  180.00  0.0  0
 LEW  CONST_09  C10  C9   C18  C17  180.00  0.0  0
 LEW  CONST_10  C8   C9   C18  C17    0.00  0.0  0
 LEW  CONST_11  C14  C15  C16  C17    0.00  0.0  0
 LEW  CONST_12  C13  C18  C17  C16    0.00  0.0  0
 LEW  CONST_13  C9   C18  C17  C16  180.00  0.0  0
 LEW  CONST_14  C13  C14  C15  C16    0.00  0.0  0
 LEW  CONST_15  C12  C13  C14  C15  180.00  0.0  0
 LEW  CONST_16  C9   C18  C13  C14  180.00  0.0  0
 LEW  CONST_17  C11  C12  C13  C14  180.00  0.0  0
 LEW  CONST_18  C10  C9   C18  C13    0.00  0.0  0
 LEW  CONST_19  C8   C9   C18  C13  180.00  0.0  0
 LEW  CONST_20  C10  C11  C12  C13    0.00  0.0  0
 LEW  CONST_21  C9   C18  C13  C12    0.00  0.0  0
 LEW  CONST_22  C9   C10  C11  C12    0.00  0.0  0
 LEW  CONST_23  C8   C9   C10  C11  180.00  0.0  0
 LEW  CONST_26  N1   C7   C8   C9   180.00  0.0  0
 LEW  CONST_27  N2   N3   C8   C9   180.00  0.0  0
 LEW  CONST_28  N2   N1   C7   C8     0.00  0.0  0
 LEW  CONST_29  N1   N2   N3   C8     0.00  0.0  0
 LEW  CONST_30  N2   N3   C8   C7     0.00  0.0  0
 LEW  CONST_31  N3   N2   N1   C7     0.00  0.0  0
 LEW  CONST_32  N1   C7   C8   N3     0.00  0.0  0
 LEW  CONST_33  C1   N1   C7   C8   180.00  0.0  0
 LEW  CONST_34  C1   N1   N2   N3   180.00  0.0  0
 LEW  CONST_35  H16  C16  C17  C18  180.00  0.0  0
 LEW  CONST_36  H14  C14  C13  C18  180.00  0.0  0
 LEW  CONST_37  H12  C12  C13  C18  180.00  0.0  0
 LEW  CONST_38  H10  C10  C9   C18  180.00  0.0  0
 LEW  CONST_39  H15  C15  C16  C17  180.00  0.0  0
 LEW  CONST_40  H17  C17  C16  C15  180.00  0.0  0
 LEW  CONST_41  H11  C11  C12  C13  180.00  0.0  0
 LEW  CONST_42  H7   C7   C8   C9     0.00  0.0  0

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
 LEW  chir_01  C1  N1  C2  O5  negativ
 LEW  chir_02  C5  O5  C6  C4  positiv
 LEW  chir_03  C4  O4  C5  C3  positiv
 LEW  chir_04  C3  O3  C2  C4  positiv
 LEW  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
 LEW  plan-1  C9   0.020
 LEW  plan-1  C8   0.020
 LEW  plan-1  C7   0.020
 LEW  plan-1  N3   0.020
 LEW  plan-1  N2   0.020
 LEW  plan-1  N1   0.020
 LEW  plan-1  C1   0.020
 LEW  plan-1  H7   0.020
 LEW  plan-2  C18  0.020
 LEW  plan-2  C17  0.020
 LEW  plan-2  C16  0.020
 LEW  plan-2  C15  0.020
 LEW  plan-2  C14  0.020
 LEW  plan-2  C13  0.020
 LEW  plan-2  C12  0.020
 LEW  plan-2  C11  0.020
 LEW  plan-2  C10  0.020
 LEW  plan-2  C9   0.020
 LEW  plan-2  C8   0.020
 LEW  plan-2  H17  0.020
 LEW  plan-2  H16  0.020
 LEW  plan-2  H15  0.020
 LEW  plan-2  H14  0.020
 LEW  plan-2  H12  0.020
 LEW  plan-2  H11  0.020
 LEW  plan-2  H10  0.020

