# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 06:01:43 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: [1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1O[C@@H](OCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[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
 3QR  3QR  '[1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside'  ligand  48  30  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3QR
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
 3QR  C4   C  CH1   0   0.025   4.7678   1.5571   0.8487
 3QR  C5   C  CH1   0  -0.013   4.4159   0.0889   1.0330
 3QR  C6   C  CH2   0  -0.158   4.8948  -0.4690   2.3556
 3QR  C3   C  CH1   0  -0.017   4.3407   2.0254  -0.5492
 3QR  CAX  C  CR16  0  -0.302  -3.0549  -0.7687  -0.4953
 3QR  CAW  C  CR56  0  -0.205  -4.1260  -0.0021  -0.1033
 3QR  SBA  S  S     0   1.471  -5.8095  -0.2648  -0.5616
 3QR  OBB  O  OS    0  -0.611  -6.0095  -0.0512  -1.9787
 3QR  OBC  O  OS    0  -0.611  -6.3471  -1.4674   0.0364
 3QR  NAZ  N  NR15  0  -0.845  -6.2949   1.0842   0.3115
 3QR  CAY  C  CR5   0   0.594  -5.3075   1.7843   0.9626
 3QR  OBD  O  O     0  -0.395  -5.4823   2.7716   1.6298
 3QR  CAU  C  CR16  0  -0.271  -2.7666   1.5044   1.1577
 3QR  CAT  C  CR16  0  -0.284  -1.6628   0.7476   0.7972
 3QR  CAB  C  CR6   0   0.416  -1.8066  -0.3679  -0.0241
 3QR  NAA  N  NR5   0  -0.400  -0.6704  -1.1056  -0.3937
 3QR  CAC  C  CR15  0  -0.075   0.6060  -0.6812  -0.5309
 3QR  NAF  N  N     0  -0.089  -0.7726  -2.3985  -0.6869
 3QR  NAE  N  N     0  -0.297   0.3938  -2.8200  -1.0098
 3QR  CAD  C  CR5   0   0.111   1.2795  -1.8007  -0.9297
 3QR  CAG  C  CH2   0  -0.204   2.7308  -1.9299  -1.2329
 3QR  O1   O  O2    0  -0.504   3.1945  -0.6234  -1.4732
 3QR  C1   C  CH1   0   0.264   4.5609  -0.3979  -1.2888
 3QR  O5   O  O2    0  -0.499   4.9855  -0.7038   0.0009
 3QR  O6   O  OH1   0  -0.670   4.3180  -1.7424   2.5356
 3QR  O4   O  OH1   0  -0.667   6.1455   1.7177   1.0648
 3QR  O3   O  OH1   0  -0.662   2.9384   2.1441  -0.5158
 3QR  C2   C  CH1   0  -0.025   4.8171   1.0695  -1.6528
 3QR  O2   O  OH1   0  -0.667   6.1912   1.2954  -1.8415
 3QR  H1   H  HCH1  0   0.224   4.1815   2.1329   1.5806
 3QR  H2   H  HCH1  0   0.237   3.3206   0.0140   1.0182
 3QR  H3   H  HCH2  0   0.206   5.9892  -0.5151   2.3705
 3QR  H4   H  HCH2  0   0.198   4.5900   0.2285   3.1479
 3QR  H5   H  HCH1  0   0.232   4.8032   3.0048  -0.7493
 3QR  H7   H  HNR5  0   0.459  -7.2726   1.3536   0.3426
 3QR  H12  H  HCR6  0   0.297  -2.6505   2.3710   1.7938
 3QR  H13  H  HCR6  0   0.307  -0.6883   1.0261   1.1738
 3QR  H14  H  HCR5  0   0.314   0.9290   0.3336  -0.3739
 3QR  H15  H  HCH2  0   0.248   3.2443  -2.3961  -0.3854
 3QR  H16  H  HCH2  0   0.247   2.8846  -2.5806  -2.1026
 3QR  H17  H  HCH1  0   0.231   5.1518  -1.0532  -1.9454
 3QR  H18  H  HOH1  0   0.455   4.7058  -2.1353   3.3225
 3QR  H19  H  HOH1  0   0.451   6.3788   2.6357   0.8954
 3QR  H20  H  HOH1  0   0.455   2.6236   2.3619  -1.3986
 3QR  H21  H  HCH1  0   0.233   4.2573   1.2953  -2.5726
 3QR  H22  H  HOH1  0   0.454   6.4639   0.8495  -2.6492
 3QR  CAV  C  CR56  0   0.023  -4.0107   1.1175   0.6982
 3QR  H6   H  HCR6  0   0.320  -3.1661  -1.6282  -1.1418

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
 3QR  C4   C5   single    1.521  0.020  1.521
 3QR  C4   C3   single    1.535  0.020  1.535
 3QR  C4   O4   single    1.404  0.020  1.404
 3QR  C5   C6   single    1.513  0.020  1.513
 3QR  C5   O5   single    1.421  0.020  1.421
 3QR  C6   O6   single    1.409  0.020  1.409
 3QR  C3   O3   single    1.408  0.020  1.408
 3QR  C3   C2   single    1.536  0.020  1.536
 3QR  CAX  CAW  aromatic  1.374  0.020  1.374
 3QR  CAX  CAB  aromatic  1.393  0.020  1.393
 3QR  CAW  SBA  single    1.765  0.020  1.765
 3QR  CAW  CAV  aromatic  1.382  0.020  1.382
 3QR  SBA  OBB  double    1.447  0.020  1.447
 3QR  SBA  OBC  double    1.447  0.020  1.447
 3QR  SBA  NAZ  single    1.679  0.020  1.679
 3QR  NAZ  CAY  single    1.374  0.020  1.374
 3QR  CAY  OBD  double    1.204  0.020  1.204
 3QR  CAV  CAU  aromatic  1.382  0.020  1.382
 3QR  CAU  CAT  aromatic  1.386  0.020  1.386
 3QR  CAT  CAB  aromatic  1.393  0.020  1.393
 3QR  CAB  NAA  single    1.404  0.020  1.404
 3QR  NAA  CAC  aromatic  1.352  0.020  1.352
 3QR  NAA  NAF  aromatic  1.330  0.020  1.330
 3QR  CAC  CAD  aromatic  1.366  0.020  1.366
 3QR  NAF  NAE  aromatic  1.282  0.020  1.282
 3QR  NAE  CAD  aromatic  1.353  0.020  1.353
 3QR  CAD  CAG  single    1.488  0.020  1.488
 3QR  CAG  O1   single    1.407  0.020  1.407
 3QR  O1   C1   single    1.397  0.020  1.397
 3QR  C1   O5   single    1.392  0.020  1.392
 3QR  C1   C2   single    1.533  0.020  1.533
 3QR  C2   O2   single    1.405  0.020  1.405
 3QR  C4   H1   single    0.970  0.020  1.090
 3QR  C5   H2   single    0.970  0.020  1.090
 3QR  C6   H3   single    0.970  0.020  1.090
 3QR  C6   H4   single    0.970  0.020  1.090
 3QR  C3   H5   single    0.970  0.020  1.090
 3QR  CAX  H6   single    0.930  0.020  1.080
 3QR  NAZ  H7   single    0.860  0.020  1.020
 3QR  CAU  H12  single    0.930  0.020  1.080
 3QR  CAT  H13  single    0.930  0.020  1.080
 3QR  CAC  H14  single    0.930  0.020  1.080
 3QR  CAG  H15  single    0.970  0.020  1.090
 3QR  CAG  H16  single    0.970  0.020  1.090
 3QR  C1   H17  single    0.970  0.020  1.090
 3QR  O6   H18  single    0.850  0.020  0.980
 3QR  O4   H19  single    0.850  0.020  0.980
 3QR  O3   H20  single    0.850  0.020  0.980
 3QR  C2   H21  single    0.970  0.020  1.090
 3QR  O2   H22  single    0.850  0.020  0.980
 3QR  CAY  CAV  single    1.482  0.020  1.482

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
 3QR  H1   C4   O4   111.14  3.000
 3QR  H1   C4   C3   107.33  3.000
 3QR  O4   C4   C3   112.24  3.000
 3QR  H1   C4   C5   107.52  3.000
 3QR  O4   C4   C5   108.60  3.000
 3QR  C3   C4   C5   109.91  3.000
 3QR  H2   C5   O5   110.62  3.000
 3QR  H2   C5   C6   107.60  3.000
 3QR  O5   C5   C6   107.60  3.000
 3QR  H2   C5   C4   107.16  3.000
 3QR  O5   C5   C4   110.96  3.000
 3QR  C6   C5   C4   112.87  3.000
 3QR  H4   C6   H3   107.10  3.000
 3QR  H4   C6   O6   111.59  3.000
 3QR  H3   C6   O6   111.66  3.000
 3QR  H4   C6   C5   107.97  3.000
 3QR  H3   C6   C5   110.09  3.000
 3QR  O6   C6   C5   108.37  3.000
 3QR  H5   C3   C2   107.02  3.000
 3QR  H5   C3   O3   110.34  3.000
 3QR  C2   C3   O3   112.24  3.000
 3QR  H5   C3   C4   108.66  3.000
 3QR  C2   C3   C4   112.22  3.000
 3QR  O3   C3   C4   106.34  3.000
 3QR  H6   CAX  CAB  121.54  3.000
 3QR  H6   CAX  CAW  122.27  3.000
 3QR  CAB  CAX  CAW  116.19  3.000
 3QR  CAV  CAW  SBA  110.54  3.000
 3QR  CAV  CAW  CAX  123.54  3.000
 3QR  SBA  CAW  CAX  125.91  3.000
 3QR  NAZ  SBA  OBC  110.22  3.000
 3QR  NAZ  SBA  OBB  110.54  3.000
 3QR  OBC  SBA  OBB  118.44  3.000
 3QR  NAZ  SBA  CAW   91.21  3.000
 3QR  OBC  SBA  CAW  111.77  3.000
 3QR  OBB  SBA  CAW  111.36  3.000
 3QR  H7   NAZ  CAY  122.85  3.000
 3QR  H7   NAZ  SBA  120.53  3.000
 3QR  CAY  NAZ  SBA  116.62  3.000
 3QR  CAV  CAY  OBD  126.49  3.000
 3QR  CAV  CAY  NAZ  108.35  3.000
 3QR  OBD  CAY  NAZ  125.15  3.000
 3QR  CAV  CAU  H12  121.12  3.000
 3QR  H12  CAU  CAT  120.34  3.000
 3QR  CAV  CAU  CAT  118.54  3.000
 3QR  H13  CAT  CAB  120.32  3.000
 3QR  H13  CAT  CAU  119.11  3.000
 3QR  CAB  CAT  CAU  120.56  3.000
 3QR  NAA  CAB  CAT  119.50  3.000
 3QR  NAA  CAB  CAX  119.00  3.000
 3QR  CAT  CAB  CAX  121.50  3.000
 3QR  NAF  NAA  CAC  110.82  3.000
 3QR  NAF  NAA  CAB  120.44  3.000
 3QR  CAC  NAA  CAB  128.73  3.000
 3QR  H14  CAC  CAD  131.85  3.000
 3QR  H14  CAC  NAA  124.36  3.000
 3QR  CAD  CAC  NAA  103.76  3.000
 3QR  NAE  NAF  NAA  107.78  3.000
 3QR  CAD  NAE  NAF  109.46  3.000
 3QR  CAG  CAD  NAE  124.12  3.000
 3QR  CAG  CAD  CAC  127.69  3.000
 3QR  NAE  CAD  CAC  108.18  3.000
 3QR  H16  CAG  H15  107.17  3.000
 3QR  H16  CAG  O1   111.67  3.000
 3QR  H15  CAG  O1   111.90  3.000
 3QR  H16  CAG  CAD  110.47  3.000
 3QR  H15  CAG  CAD  109.67  3.000
 3QR  O1   CAG  CAD  105.99  3.000
 3QR  C1   O1   CAG  116.72  3.000
 3QR  H17  C1   C2   109.79  3.000
 3QR  H17  C1   O5   104.97  3.000
 3QR  C2   C1   O5   112.29  3.000
 3QR  H17  C1   O1   110.52  3.000
 3QR  C2   C1   O1   106.65  3.000
 3QR  O5   C1   O1   112.66  3.000
 3QR  C1   O5   C5   115.36  3.000
 3QR  H18  O6   C6   107.99  3.000
 3QR  H19  O4   C4   108.66  3.000
 3QR  H20  O3   C3   108.86  3.000
 3QR  H21  C2   O2   110.62  3.000
 3QR  H21  C2   C1   108.05  3.000
 3QR  O2   C2   C1   110.43  3.000
 3QR  H21  C2   C3   108.38  3.000
 3QR  O2   C2   C3   107.44  3.000
 3QR  C1   C2   C3   111.92  3.000
 3QR  H22  O2   C2   108.38  3.000
 3QR  CAU  CAV  CAY  127.06  3.000
 3QR  CAY  CAV  CAW  113.27  3.000
 3QR  CAU  CAV  CAW  119.67  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
 3QR  CONST_01  CAU  CAV  CAW  CAX     0.00   0.0  0
 3QR  CONST_02  CAU  CAT  CAB  CAX     0.00   0.0  0
 3QR  CONST_05  CAT  CAB  CAX  CAW     0.00   0.0  0
 3QR  CONST_06  NAA  CAB  CAX  CAW   180.00   0.0  0
 3QR  CONST_07  CAT  CAU  CAV  CAW     0.00   0.0  0
 3QR  CONST_08  NAA  CAB  CAT  CAU   180.00   0.0  0
 3QR  CONST_11  CAV  CAW  CAX  CAB     0.00   0.0  0
 3QR  CONST_12  CAV  CAU  CAT  CAB     0.00   0.0  0
 3QR  CONST_13  CAD  CAC  NAA  CAB   180.00   0.0  0
 3QR  CONST_14  NAE  NAF  NAA  CAB   180.00   0.0  0
 3QR  CONST_15  NAE  CAD  CAC  NAA     0.00   0.0  0
 3QR  CONST_16  CAD  NAE  NAF  NAA     0.00   0.0  0
 3QR  CONST_17  NAE  NAF  NAA  CAC     0.00   0.0  0
 3QR  CONST_18  NAF  NAE  CAD  CAC     0.00   0.0  0
 3QR  CONST_19  CAD  CAC  NAA  NAF     0.00   0.0  0
 3QR  CONST_20  CAV  CAY  NAZ  SBA     0.00   0.0  0
 3QR  CONST_21  CAG  CAD  CAC  NAA   180.00   0.0  0
 3QR  CONST_22  CAG  CAD  NAE  NAF   180.00   0.0  0
 3QR  CONST_23  OBD  CAY  NAZ  SBA   180.00   0.0  0
 3QR  CONST_24  H13  CAT  CAB  CAX   180.00   0.0  0
 3QR  CONST_25  H12  CAU  CAV  CAW   180.00   0.0  0
 3QR  CONST_26  H6   CAX  CAW  SBA     0.00   0.0  0
 3QR  CONST_27  H14  CAC  NAA  CAB     0.00   0.0  0
 3QR  CONST_28  CAV  CAY  NAZ  H7    180.00   0.0  0
 3QR  Var_01    OBB  SBA  CAW  CAX   -66.32  30.0  1
 3QR  Var_02    CAY  NAZ  SBA  OBB  -113.28  30.0  1
 3QR  Var_03    O1   CAG  CAD  CAC   -19.48  30.0  2

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
 3QR  chir_01  C4  C5  C3  O4  positiv
 3QR  chir_02  C5  O5  C4  C6  positiv
 3QR  chir_03  C3  O3  C4  C2  negativ
 3QR  chir_04  C1  O5  O1  C2  negativ
 3QR  chir_05  C2  O2  C1  C3  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
 3QR  plan-1  CAB  0.020
 3QR  plan-1  NAA  0.020
 3QR  plan-1  CAC  0.020
 3QR  plan-1  NAF  0.020
 3QR  plan-1  NAE  0.020
 3QR  plan-1  CAD  0.020
 3QR  plan-1  CAG  0.020
 3QR  plan-1  H14  0.020
 3QR  plan-2  CAX  0.020
 3QR  plan-2  CAW  0.020
 3QR  plan-2  SBA  0.020
 3QR  plan-2  NAZ  0.020
 3QR  plan-2  CAY  0.020
 3QR  plan-2  OBD  0.020
 3QR  plan-2  CAU  0.020
 3QR  plan-2  CAT  0.020
 3QR  plan-2  CAB  0.020
 3QR  plan-2  NAA  0.020
 3QR  plan-2  H7   0.020
 3QR  plan-2  H12  0.020
 3QR  plan-2  H13  0.020
 3QR  plan-2  CAV  0.020
 3QR  plan-2  H6   0.020

