# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:10:22 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4'-(alpha-D-glucopyranosyloxy)-N-methylbiphenyl-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2
#
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
 CWX  CWX  4'-(alpha-D-glucopyranosyloxy)-N-methylbiphenyl-4-sulfonamide  ligand  52  29  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CWX
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
 CWX  CAR  C  CH3   0  -0.530   7.4608   2.0764   0.6135
 CWX  NAQ  N  NC1   0  -0.707   7.6409   1.0428  -0.3968
 CWX  SAN  S  S     0   1.369   6.9631  -0.4341  -0.1477
 CWX  OAO  O  OS    0  -0.657   7.2916  -1.2342  -1.3159
 CWX  OAP  O  OS    0  -0.658   7.3770  -0.8688   1.1765
 CWX  CAK  C  CR6   0  -0.224   5.2077  -0.2046  -0.1176
 CWX  CAJ  C  CR16  0  -0.218   4.4999  -0.2262  -1.3133
 CWX  CAI  C  CR16  0  -0.302   3.1334  -0.0174  -1.2948
 CWX  CAL  C  CR16  0  -0.214   4.5571   0.0244   1.0874
 CWX  CAM  C  CR16  0  -0.305   3.1876   0.2319   1.0910
 CWX  CAH  C  CR6   0   0.110   2.4526   0.2114  -0.0957
 CWX  CAE  C  CR6   0   0.067   0.9936   0.4161  -0.0907
 CWX  CAD  C  CR16  0  -0.291   0.3871   1.3095   0.7953
 CWX  CAC  C  CR16  0  -0.337  -0.9802   1.5079   0.7858
 CWX  CAF  C  CR16  0  -0.296   0.1709  -0.2808  -0.9727
 CWX  CAG  C  CR16  0  -0.345  -1.2046  -0.1059  -0.9842
 CWX  CAB  C  CR6   0   0.386  -1.7878   0.8068  -0.1092
 CWX  O1   O  O2    0  -0.500  -3.1099   1.0874  -0.0536
 CWX  C1   C  CH1   0   0.202  -3.9874   0.5341  -1.0080
 CWX  O5   O  O2    0  -0.487  -4.1740  -0.8259  -0.8235
 CWX  C5   C  CH1   0  -0.015  -4.7740  -1.2160   0.4033
 CWX  C6   C  CH2   0  -0.158  -4.8878  -2.7253   0.3790
 CWX  O6   O  OH1   0  -0.667  -3.5933  -3.2767   0.3452
 CWX  C4   C  CH1   0   0.030  -6.1373  -0.5439   0.5701
 CWX  O4   O  OH1   0  -0.675  -6.6201  -0.8785   1.8490
 CWX  C3   C  CH1   0   0.002  -5.9901   0.9664   0.4173
 CWX  O3   O  OH1   0  -0.671  -7.2759   1.5307   0.5139
 CWX  C2   C  CH1   0  -0.022  -5.3037   1.3105  -0.9024
 CWX  O2   O  OH1   0  -0.665  -6.1532   0.9389  -1.9557
 CWX  H21  H  HCH3  0   0.272   8.0148   2.9526   0.2874
 CWX  H22  H  HCH3  0   0.238   6.4170   2.3656   0.7605
 CWX  H31  H  HCR6  0   0.262   0.6006  -1.0050  -1.6535
 CWX  H32  H  HCR6  0   0.286  -1.7948  -0.7014  -1.6648
 CWX  HO3  H  HOH1  0   0.458  -7.1912   2.4500   0.7833
 CWX  H2   H  HCH1  0   0.241  -5.0789   2.3854  -0.9290
 CWX  HAR  H  HCH3  0   0.259   7.8774   1.7491   1.5625
 CWX  HAQ  H  HNC1  0   0.415   7.5005   1.3659  -1.3476
 CWX  HAJ  H  HCR6  0   0.284   4.9997  -0.4044  -2.2559
 CWX  HAL  H  HCR6  0   0.285   5.1002   0.0242   2.0227
 CWX  HAI  H  HCR6  0   0.269   2.5921  -0.0181  -2.2319
 CWX  HAM  H  HCR6  0   0.268   2.6864   0.3842   2.0379
 CWX  HAD  H  HCR6  0   0.260   0.9912   1.8827   1.4872
 CWX  HAC  H  HCR6  0   0.268  -1.4312   2.2205   1.4650
 CWX  H1   H  HCH1  0   0.263  -3.5672   0.6496  -2.0147
 CWX  H5   H  HCH1  0   0.230  -4.1361  -0.9268   1.2507
 CWX  H61  H  HCH2  0   0.212  -5.4398  -3.0435   1.2695
 CWX  H62  H  HCH2  0   0.196  -5.4837  -3.0240  -0.4951
 CWX  H4   H  HCH1  0   0.215  -6.8125  -0.9184  -0.2139
 CWX  HO6  H  HOH1  0   0.455  -3.6795  -4.2335   0.3782
 CWX  HO4  H  HOH1  0   0.453  -7.4639  -0.4313   1.9724
 CWX  H3   H  HCH1  0   0.232  -5.3490   1.3252   1.2338
 CWX  HO2  H  HOH1  0   0.458  -5.8306   1.3399  -2.7687

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
 CWX  CAR  NAQ  single    1.457  0.020  1.457
 CWX  NAQ  SAN  single    1.644  0.020  1.644
 CWX  SAN  OAO  double    1.454  0.020  1.454
 CWX  SAN  OAP  double    1.454  0.020  1.454
 CWX  SAN  CAK  single    1.771  0.020  1.771
 CWX  CAK  CAJ  aromatic  1.390  0.020  1.390
 CWX  CAK  CAL  aromatic  1.388  0.020  1.388
 CWX  CAJ  CAI  aromatic  1.383  0.020  1.383
 CWX  CAI  CAH  aromatic  1.398  0.020  1.398
 CWX  CAL  CAM  aromatic  1.385  0.020  1.385
 CWX  CAM  CAH  aromatic  1.396  0.020  1.396
 CWX  CAH  CAE  single    1.473  0.020  1.473
 CWX  CAE  CAD  aromatic  1.397  0.020  1.397
 CWX  CAE  CAF  aromatic  1.393  0.020  1.393
 CWX  CAD  CAC  aromatic  1.382  0.020  1.382
 CWX  CAC  CAB  aromatic  1.395  0.020  1.395
 CWX  CAF  CAG  aromatic  1.387  0.020  1.387
 CWX  CAG  CAB  aromatic  1.392  0.020  1.392
 CWX  CAB  O1   single    1.353  0.020  1.353
 CWX  O1   C1   single    1.410  0.020  1.410
 CWX  C1   O5   single    1.385  0.020  1.385
 CWX  C1   C2   single    1.532  0.020  1.532
 CWX  O5   C5   single    1.420  0.020  1.420
 CWX  C5   C6   single    1.514  0.020  1.514
 CWX  C5   C4   single    1.529  0.020  1.529
 CWX  C6   O6   single    1.407  0.020  1.407
 CWX  C4   O4   single    1.407  0.020  1.407
 CWX  C4   C3   single    1.525  0.020  1.525
 CWX  C3   O3   single    1.407  0.020  1.407
 CWX  C3   C2   single    1.527  0.020  1.527
 CWX  C2   O2   single    1.403  0.020  1.403
 CWX  CAR  H21  single    0.970  0.020  1.090
 CWX  CAR  H22  single    0.970  0.020  1.090
 CWX  CAF  H31  single    0.930  0.020  1.080
 CWX  CAG  H32  single    0.930  0.020  1.080
 CWX  O3   HO3  single    0.850  0.020  0.980
 CWX  C2   H2   single    0.970  0.020  1.090
 CWX  CAR  HAR  single    0.970  0.020  1.090
 CWX  NAQ  HAQ  single    0.890  0.020  1.040
 CWX  CAJ  HAJ  single    0.930  0.020  1.080
 CWX  CAL  HAL  single    0.930  0.020  1.080
 CWX  CAI  HAI  single    0.930  0.020  1.080
 CWX  CAM  HAM  single    0.930  0.020  1.080
 CWX  CAD  HAD  single    0.930  0.020  1.080
 CWX  CAC  HAC  single    0.930  0.020  1.080
 CWX  C1   H1   single    0.970  0.020  1.090
 CWX  C5   H5   single    0.970  0.020  1.090
 CWX  C6   H61  single    0.970  0.020  1.090
 CWX  C6   H62  single    0.970  0.020  1.090
 CWX  C4   H4   single    0.970  0.020  1.090
 CWX  O6   HO6  single    0.850  0.020  0.980
 CWX  O4   HO4  single    0.850  0.020  0.980
 CWX  C3   H3   single    0.970  0.020  1.090
 CWX  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
 CWX  HAR  CAR  H22  109.17  3.000
 CWX  HAR  CAR  H21  108.02  3.000
 CWX  H22  CAR  H21  108.29  3.000
 CWX  HAR  CAR  NAQ  110.16  3.000
 CWX  H22  CAR  NAQ  113.52  3.000
 CWX  H21  CAR  NAQ  107.52  3.000
 CWX  HAQ  NAQ  SAN  111.80  3.000
 CWX  HAQ  NAQ  CAR  114.03  3.000
 CWX  SAN  NAQ  CAR  118.78  3.000
 CWX  CAK  SAN  OAP  107.79  3.000
 CWX  CAK  SAN  OAO  108.00  3.000
 CWX  OAP  SAN  OAO  120.21  3.000
 CWX  CAK  SAN  NAQ  107.15  3.000
 CWX  OAP  SAN  NAQ  106.81  3.000
 CWX  OAO  SAN  NAQ  106.23  3.000
 CWX  CAL  CAK  CAJ  120.71  3.000
 CWX  CAL  CAK  SAN  120.04  3.000
 CWX  CAJ  CAK  SAN  119.23  3.000
 CWX  HAJ  CAJ  CAI  119.55  3.000
 CWX  HAJ  CAJ  CAK  121.13  3.000
 CWX  CAI  CAJ  CAK  119.31  3.000
 CWX  HAI  CAI  CAH  119.96  3.000
 CWX  HAI  CAI  CAJ  118.86  3.000
 CWX  CAH  CAI  CAJ  121.17  3.000
 CWX  HAL  CAL  CAM  119.62  3.000
 CWX  HAL  CAL  CAK  121.01  3.000
 CWX  CAM  CAL  CAK  119.35  3.000
 CWX  HAM  CAM  CAH  120.14  3.000
 CWX  HAM  CAM  CAL  118.76  3.000
 CWX  CAH  CAM  CAL  121.08  3.000
 CWX  CAE  CAH  CAM  121.10  3.000
 CWX  CAE  CAH  CAI  120.53  3.000
 CWX  CAM  CAH  CAI  118.38  3.000
 CWX  CAF  CAE  CAD  117.72  3.000
 CWX  CAF  CAE  CAH  120.88  3.000
 CWX  CAD  CAE  CAH  121.40  3.000
 CWX  HAD  CAD  CAC  118.72  3.000
 CWX  HAD  CAD  CAE  120.11  3.000
 CWX  CAC  CAD  CAE  121.14  3.000
 CWX  HAC  CAC  CAB  119.48  3.000
 CWX  HAC  CAC  CAD  120.16  3.000
 CWX  CAB  CAC  CAD  120.35  3.000
 CWX  H31  CAF  CAG  118.21  3.000
 CWX  H31  CAF  CAE  119.89  3.000
 CWX  CAG  CAF  CAE  121.87  3.000
 CWX  H32  CAG  CAB  121.91  3.000
 CWX  H32  CAG  CAF  118.55  3.000
 CWX  CAB  CAG  CAF  119.53  3.000
 CWX  O1   CAB  CAG  124.83  3.000
 CWX  O1   CAB  CAC  115.81  3.000
 CWX  CAG  CAB  CAC  119.36  3.000
 CWX  C1   O1   CAB  119.95  3.000
 CWX  H1   C1   C2   109.82  3.000
 CWX  H1   C1   O5   106.09  3.000
 CWX  C2   C1   O5   111.88  3.000
 CWX  H1   C1   O1   109.97  3.000
 CWX  C2   C1   O1   106.82  3.000
 CWX  O5   C1   O1   112.28  3.000
 CWX  C5   O5   C1   116.21  3.000
 CWX  H5   C5   C4   108.52  3.000
 CWX  H5   C5   C6   108.56  3.000
 CWX  C4   C5   C6   111.90  3.000
 CWX  H5   C5   O5   110.39  3.000
 CWX  C4   C5   O5   110.49  3.000
 CWX  C6   C5   O5   106.96  3.000
 CWX  H62  C6   H61  107.13  3.000
 CWX  H62  C6   O6   111.91  3.000
 CWX  H61  C6   O6   111.67  3.000
 CWX  H62  C6   C5   108.93  3.000
 CWX  H61  C6   C5   108.33  3.000
 CWX  O6   C6   C5   108.77  3.000
 CWX  HO6  O6   C6   107.86  3.000
 CWX  H4   C4   C3   108.96  3.000
 CWX  H4   C4   O4   110.86  3.000
 CWX  C3   C4   O4   111.07  3.000
 CWX  H4   C4   C5   108.65  3.000
 CWX  C3   C4   C5   109.77  3.000
 CWX  O4   C4   C5   107.48  3.000
 CWX  HO4  O4   C4   107.85  3.000
 CWX  H3   C3   C2   107.85  3.000
 CWX  H3   C3   O3   110.56  3.000
 CWX  C2   C3   O3   112.32  3.000
 CWX  H3   C3   C4   107.78  3.000
 CWX  C2   C3   C4   110.68  3.000
 CWX  O3   C3   C4   107.58  3.000
 CWX  HO3  O3   C3   108.79  3.000
 CWX  H2   C2   O2   111.40  3.000
 CWX  H2   C2   C3   109.48  3.000
 CWX  O2   C2   C3   108.47  3.000
 CWX  H2   C2   C1   108.57  3.000
 CWX  O2   C2   C1   109.53  3.000
 CWX  C3   C2   C1   109.37  3.000
 CWX  HO2  O2   C2   108.71  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
 CWX  CONST_01  CAH  CAI  CAJ  CAK    0.00   0.0  0
 CWX  CONST_02  CAH  CAM  CAL  CAK    0.00   0.0  0
 CWX  CONST_03  CAM  CAL  CAK  CAJ    0.00   0.0  0
 CWX  CONST_04  CAM  CAH  CAI  CAJ    0.00   0.0  0
 CWX  CONST_05  CAE  CAH  CAI  CAJ  180.00   0.0  0
 CWX  CONST_06  CAL  CAK  CAJ  CAI    0.00   0.0  0
 CWX  CONST_07  CAL  CAM  CAH  CAI    0.00   0.0  0
 CWX  CONST_10  CAE  CAH  CAM  CAL  180.00   0.0  0
 CWX  CONST_13  CAC  CAD  CAE  CAH  180.00   0.0  0
 CWX  CONST_14  CAG  CAF  CAE  CAH  180.00   0.0  0
 CWX  CONST_15  CAB  CAC  CAD  CAE    0.00   0.0  0
 CWX  CONST_16  CAB  CAG  CAF  CAE    0.00   0.0  0
 CWX  CONST_17  CAG  CAF  CAE  CAD    0.00   0.0  0
 CWX  CONST_18  CAG  CAB  CAC  CAD    0.00   0.0  0
 CWX  CONST_19  CAF  CAE  CAD  CAC    0.00   0.0  0
 CWX  CONST_20  CAF  CAG  CAB  CAC    0.00   0.0  0
 CWX  CONST_21  CAI  CAJ  CAK  SAN  180.00   0.0  0
 CWX  CONST_22  CAM  CAL  CAK  SAN  180.00   0.0  0
 CWX  CONST_23  O1   CAB  CAC  CAD  180.00   0.0  0
 CWX  CONST_24  O1   CAB  CAG  CAF  180.00   0.0  0
 CWX  CONST_25  HAI  CAI  CAJ  CAK  180.00   0.0  0
 CWX  CONST_26  HAM  CAM  CAL  CAK  180.00   0.0  0
 CWX  CONST_27  HAL  CAL  CAK  CAJ  180.00   0.0  0
 CWX  CONST_28  HAJ  CAJ  CAK  CAL  180.00   0.0  0
 CWX  CONST_29  HAD  CAD  CAE  CAH    0.00   0.0  0
 CWX  CONST_30  H31  CAF  CAE  CAH    0.00   0.0  0
 CWX  CONST_31  HAC  CAC  CAD  CAE  180.00   0.0  0
 CWX  CONST_32  H32  CAG  CAF  CAE  180.00   0.0  0
 CWX  Var_01    CAJ  CAK  SAN  NAQ   86.53  30.0  2
 CWX  Var_02    CAK  SAN  NAQ  CAR   63.91  30.0  3
 CWX  Var_03    H21  CAR  NAQ  SAN  177.54  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
 CWX  chir_01  C1  O1  O5  C2  negativ
 CWX  chir_02  C5  O5  C6  C4  positiv
 CWX  chir_03  C4  O4  C5  C3  positiv
 CWX  chir_04  C3  O3  C2  C4  positiv
 CWX  chir_05  C2  O2  C3  C1  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
 CWX  plan-1  SAN  0.020
 CWX  plan-1  CAK  0.020
 CWX  plan-1  CAJ  0.020
 CWX  plan-1  CAI  0.020
 CWX  plan-1  CAL  0.020
 CWX  plan-1  CAM  0.020
 CWX  plan-1  CAH  0.020
 CWX  plan-1  CAE  0.020
 CWX  plan-1  HAJ  0.020
 CWX  plan-1  HAL  0.020
 CWX  plan-1  HAI  0.020
 CWX  plan-1  HAM  0.020
 CWX  plan-2  CAH  0.020
 CWX  plan-2  CAE  0.020
 CWX  plan-2  CAD  0.020
 CWX  plan-2  CAC  0.020
 CWX  plan-2  CAF  0.020
 CWX  plan-2  CAG  0.020
 CWX  plan-2  CAB  0.020
 CWX  plan-2  O1   0.020
 CWX  plan-2  H31  0.020
 CWX  plan-2  H32  0.020
 CWX  plan-2  HAD  0.020
 CWX  plan-2  HAC  0.020

