# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:36:32 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C
#
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
 4WH  4WH  4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole  ligand  57  30  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4WH
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
 4WH  CAE  C  CH3   0  -0.630   7.1135  -1.8217  -0.5225
 4WH  CBC  C  CT    0  -0.180   6.0427  -1.9200   0.5730
 4WH  CAF  C  CH3   0  -0.631   5.4100  -3.3185   0.5414
 4WH  CAG  C  CH3   0  -0.668   6.7236  -1.7228   1.9271
 4WH  CAV  C  CR6   0   0.216   4.9624  -0.8795   0.3098
 4WH  CAK  C  CR16  0  -0.298   4.2527  -0.9121  -0.8951
 4WH  CAM  C  CR16  0  -0.211   3.2685   0.0141  -1.1840
 4WH  CAJ  C  CR16  0  -0.325   4.6430   0.1237   1.2227
 4WH  CAL  C  CR16  0  -0.207   3.6583   1.0631   0.9537
 4WH  CAW  C  CR6   0  -0.205   2.9770   1.0015  -0.2504
 4WH  SBD  S  S     0   1.218   1.7141   2.1848  -0.5990
 4WH  OAH  O  OS    0  -0.646   1.9662   3.3750   0.2013
 4WH  OAI  O  OS    0  -0.647   1.5689   2.2974  -2.0456
 4WH  CBA  C  CR5   0  -0.122   0.2535   1.4383   0.0098
 4WH  CAU  C  CR5   0   0.369  -0.7623   0.8040  -0.6689
 4WH  CAD  C  CH3   0  -0.740  -1.0194   0.5217  -2.1000
 4WH  NAP  N  N     0  -0.258   0.0044   1.4048   1.3350
 4WH  NAQ  N  N     0  -0.074  -1.0972   0.7915   1.5274
 4WH  NBB  N  NR5   0  -0.400  -1.5741   0.4194   0.3358
 4WH  CAZ  C  CR6   0   0.165  -2.8109  -0.2635   0.2412
 4WH  CAN  C  CR16  0  -0.282  -2.8382  -1.6258  -0.0180
 4WH  CAT  C  CR6   0  -0.028  -4.0269  -2.3227  -0.1259
 4WH  CAC  C  CH3   0  -0.711  -4.0517  -3.7949  -0.4080
 4WH  CAX  C  CR6   0   0.405  -5.2180  -1.5985   0.0454
 4WH  OAR  O  O2    0  -0.459  -6.3471  -2.3115  -0.0606
 4WH  CAA  C  CH3   0  -0.443  -7.5954  -1.6620   0.0924
 4WH  CAO  C  CR16  0  -0.548  -5.2063  -0.2294   0.3039
 4WH  CAY  C  CR6   0   0.423  -3.9958   0.4530   0.3957
 4WH  OAS  O  O2    0  -0.458  -3.8811   1.7661   0.6176
 4WH  CAB  C  CH3   0  -0.443  -5.0584   2.5377   0.7849
 4WH  H1   H  HCH3  0   0.232   7.8882  -2.5709  -0.3506
 4WH  H2   H  HCH3  0   0.231   6.7043  -1.9963  -1.5181
 4WH  H3   H  HCH3  0   0.233   7.5897  -0.8398  -0.5230
 4WH  H4   H  HCH3  0   0.232   6.1724  -4.0773   0.7301
 4WH  H5   H  HCH3  0   0.233   4.6366  -3.4231   1.3043
 4WH  H6   H  HCH3  0   0.231   4.9589  -3.5423  -0.4265
 4WH  H7   H  HCH3  0   0.234   7.2196  -0.7530   1.9983
 4WH  H8   H  HCH3  0   0.234   6.0232  -1.8100   2.7593
 4WH  H9   H  HCH3  0   0.242   7.4890  -2.4882   2.0632
 4WH  H10  H  HCR6  0   0.263   4.4697  -1.6719  -1.6349
 4WH  H11  H  HCR6  0   0.281   2.7452  -0.0350  -2.1295
 4WH  H12  H  HCR6  0   0.268   5.1639   0.1931   2.1668
 4WH  H13  H  HCR6  0   0.282   3.4398   1.8319   1.6822
 4WH  H14  H  HCH3  0   0.278  -0.4205  -0.3256  -2.4358
 4WH  H15  H  HCH3  0   0.272  -2.0656   0.2766  -2.2686
 4WH  H16  H  HCH3  0   0.283  -0.7591   1.3790  -2.7131
 4WH  H17  H  HCR6  0   0.273  -1.8997  -2.1538  -0.1387
 4WH  H18  H  HCH3  0   0.245  -4.4967  -4.3593   0.4135
 4WH  H19  H  HCH3  0   0.244  -4.6267  -4.0283  -1.3055
 4WH  H20  H  HCH3  0   0.245  -3.0406  -4.1708  -0.5568
 4WH  H21  H  HCH3  0   0.266  -8.3564  -2.4274  -0.0344
 4WH  H22  H  HCH3  0   0.235  -7.7033  -1.2173   1.0845
 4WH  H23  H  HCH3  0   0.234  -7.7461  -0.8877  -0.6636
 4WH  H24  H  HCR6  0   0.312  -6.1346   0.3086   0.4300
 4WH  H25  H  HCH3  0   0.236  -5.6989   2.4950  -0.0988
 4WH  H26  H  HCH3  0   0.237  -5.6303   2.2171   1.6584
 4WH  H27  H  HCH3  0   0.268  -4.7312   3.5629   0.9340

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
 4WH  CAD  CAU  single    1.481  0.020  1.481
 4WH  OAH  SBD  double    1.456  0.020  1.456
 4WH  OAI  SBD  double    1.458  0.020  1.458
 4WH  SBD  CBA  single    1.750  0.020  1.750
 4WH  SBD  CAW  single    1.765  0.020  1.765
 4WH  CAU  CBA  aromatic  1.376  0.020  1.376
 4WH  CAU  NBB  aromatic  1.348  0.020  1.348
 4WH  CAA  OAR  single    1.415  0.020  1.415
 4WH  OAS  CAB  single    1.417  0.020  1.417
 4WH  OAS  CAY  single    1.337  0.020  1.337
 4WH  CAO  CAY  aromatic  1.393  0.020  1.393
 4WH  CAO  CAX  aromatic  1.393  0.020  1.393
 4WH  CAY  CAZ  aromatic  1.393  0.020  1.393
 4WH  CBA  NAP  aromatic  1.349  0.020  1.349
 4WH  OAR  CAX  single    1.340  0.020  1.340
 4WH  CAX  CAT  aromatic  1.405  0.020  1.405
 4WH  CAZ  NBB  single    1.416  0.020  1.416
 4WH  CAZ  CAN  aromatic  1.387  0.020  1.387
 4WH  NBB  NAQ  aromatic  1.336  0.020  1.336
 4WH  CAT  CAN  aromatic  1.382  0.020  1.382
 4WH  CAT  CAC  single    1.499  0.020  1.499
 4WH  CAW  CAM  aromatic  1.390  0.020  1.390
 4WH  CAW  CAL  aromatic  1.385  0.020  1.385
 4WH  NAP  NAQ  aromatic  1.275  0.020  1.275
 4WH  CAM  CAK  aromatic  1.382  0.020  1.382
 4WH  CAL  CAJ  aromatic  1.387  0.020  1.387
 4WH  CAK  CAV  aromatic  1.399  0.020  1.399
 4WH  CAJ  CAV  aromatic  1.393  0.020  1.393
 4WH  CAV  CBC  single    1.523  0.020  1.523
 4WH  CAE  CBC  single    1.535  0.020  1.535
 4WH  CBC  CAG  single    1.528  0.020  1.528
 4WH  CBC  CAF  single    1.535  0.020  1.535
 4WH  CAE  H1   single    0.970  0.020  1.090
 4WH  CAE  H2   single    0.970  0.020  1.090
 4WH  CAE  H3   single    0.970  0.020  1.090
 4WH  CAF  H4   single    0.970  0.020  1.090
 4WH  CAF  H5   single    0.970  0.020  1.090
 4WH  CAF  H6   single    0.970  0.020  1.090
 4WH  CAG  H7   single    0.970  0.020  1.090
 4WH  CAG  H8   single    0.970  0.020  1.090
 4WH  CAG  H9   single    0.970  0.020  1.090
 4WH  CAK  H10  single    0.930  0.020  1.080
 4WH  CAM  H11  single    0.930  0.020  1.080
 4WH  CAJ  H12  single    0.930  0.020  1.080
 4WH  CAL  H13  single    0.930  0.020  1.080
 4WH  CAD  H14  single    0.970  0.020  1.090
 4WH  CAD  H15  single    0.970  0.020  1.090
 4WH  CAD  H16  single    0.970  0.020  1.090
 4WH  CAN  H17  single    0.930  0.020  1.080
 4WH  CAC  H18  single    0.970  0.020  1.090
 4WH  CAC  H19  single    0.970  0.020  1.090
 4WH  CAC  H20  single    0.970  0.020  1.090
 4WH  CAA  H21  single    0.970  0.020  1.090
 4WH  CAA  H22  single    0.970  0.020  1.090
 4WH  CAA  H23  single    0.970  0.020  1.090
 4WH  CAO  H24  single    0.930  0.020  1.080
 4WH  CAB  H25  single    0.970  0.020  1.090
 4WH  CAB  H26  single    0.970  0.020  1.090
 4WH  CAB  H27  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
 4WH  H3   CAE  H2   107.91  3.000
 4WH  H3   CAE  H1   107.94  3.000
 4WH  H2   CAE  H1   107.47  3.000
 4WH  H3   CAE  CBC  111.24  3.000
 4WH  H2   CAE  CBC  112.30  3.000
 4WH  H1   CAE  CBC  109.81  3.000
 4WH  CAV  CBC  CAG  112.40  3.000
 4WH  CAG  CBC  CAF  108.62  3.000
 4WH  CAV  CBC  CAF  109.06  3.000
 4WH  CAF  CBC  CAE  109.34  3.000
 4WH  CAG  CBC  CAE  108.25  3.000
 4WH  CAV  CBC  CAE  109.13  3.000
 4WH  H6   CAF  H5   107.90  3.000
 4WH  H6   CAF  H4   107.42  3.000
 4WH  H5   CAF  H4   107.90  3.000
 4WH  H6   CAF  CBC  112.05  3.000
 4WH  H5   CAF  CBC  111.40  3.000
 4WH  H4   CAF  CBC  109.99  3.000
 4WH  H9   CAG  H8   107.40  3.000
 4WH  H9   CAG  H7   107.24  3.000
 4WH  H8   CAG  H7   108.24  3.000
 4WH  H9   CAG  CBC  109.43  3.000
 4WH  H8   CAG  CBC  112.29  3.000
 4WH  H7   CAG  CBC  112.01  3.000
 4WH  CAJ  CAV  CAK  117.70  3.000
 4WH  CAJ  CAV  CBC  122.77  3.000
 4WH  CAK  CAV  CBC  119.53  3.000
 4WH  H10  CAK  CAM  118.06  3.000
 4WH  H10  CAK  CAV  120.23  3.000
 4WH  CAM  CAK  CAV  121.72  3.000
 4WH  H11  CAM  CAW  121.19  3.000
 4WH  H11  CAM  CAK  119.78  3.000
 4WH  CAW  CAM  CAK  119.02  3.000
 4WH  H12  CAJ  CAL  117.91  3.000
 4WH  H12  CAJ  CAV  120.54  3.000
 4WH  CAL  CAJ  CAV  121.54  3.000
 4WH  H13  CAL  CAW  121.20  3.000
 4WH  H13  CAL  CAJ  119.61  3.000
 4WH  CAW  CAL  CAJ  119.19  3.000
 4WH  SBD  CAW  CAL  119.59  3.000
 4WH  CAL  CAW  CAM  120.83  3.000
 4WH  SBD  CAW  CAM  119.58  3.000
 4WH  CBA  SBD  OAI  107.16  3.000
 4WH  CBA  SBD  OAH  107.58  3.000
 4WH  OAI  SBD  OAH  119.96  3.000
 4WH  CBA  SBD  CAW  104.03  3.000
 4WH  OAI  SBD  CAW  108.59  3.000
 4WH  OAH  SBD  CAW  108.38  3.000
 4WH  NAP  CBA  CAU  109.67  3.000
 4WH  NAP  CBA  SBD  120.44  3.000
 4WH  CAU  CBA  SBD  129.88  3.000
 4WH  NBB  CAU  CAD  124.15  3.000
 4WH  NBB  CAU  CBA  102.03  3.000
 4WH  CAD  CAU  CBA  133.81  3.000
 4WH  H16  CAD  H15  108.72  3.000
 4WH  H16  CAD  H14  107.93  3.000
 4WH  H15  CAD  H14  107.78  3.000
 4WH  H16  CAD  CAU  110.70  3.000
 4WH  H15  CAD  CAU  111.08  3.000
 4WH  H14  CAD  CAU  110.51  3.000
 4WH  NAQ  NAP  CBA  108.64  3.000
 4WH  NBB  NAQ  NAP  107.92  3.000
 4WH  CAZ  NBB  NAQ  120.37  3.000
 4WH  NAQ  NBB  CAU  111.73  3.000
 4WH  CAZ  NBB  CAU  127.88  3.000
 4WH  CAY  CAZ  CAN  120.60  3.000
 4WH  CAN  CAZ  NBB  120.22  3.000
 4WH  CAY  CAZ  NBB  119.17  3.000
 4WH  H17  CAN  CAT  119.37  3.000
 4WH  H17  CAN  CAZ  118.84  3.000
 4WH  CAT  CAN  CAZ  121.78  3.000
 4WH  CAX  CAT  CAC  121.02  3.000
 4WH  CAC  CAT  CAN  121.61  3.000
 4WH  CAX  CAT  CAN  117.38  3.000
 4WH  H20  CAC  H19  107.64  3.000
 4WH  H20  CAC  H18  107.63  3.000
 4WH  H19  CAC  H18  107.07  3.000
 4WH  H20  CAC  CAT  110.45  3.000
 4WH  H19  CAC  CAT  111.94  3.000
 4WH  H18  CAC  CAT  111.90  3.000
 4WH  CAO  CAX  OAR  123.01  3.000
 4WH  OAR  CAX  CAT  115.51  3.000
 4WH  CAO  CAX  CAT  121.48  3.000
 4WH  CAA  OAR  CAX  119.38  3.000
 4WH  H23  CAA  H22  109.03  3.000
 4WH  H23  CAA  H21  108.78  3.000
 4WH  H22  CAA  H21  108.87  3.000
 4WH  H23  CAA  OAR  111.84  3.000
 4WH  H22  CAA  OAR  111.84  3.000
 4WH  H21  CAA  OAR  106.37  3.000
 4WH  H24  CAO  CAY  119.69  3.000
 4WH  H24  CAO  CAX  120.25  3.000
 4WH  CAY  CAO  CAX  120.06  3.000
 4WH  OAS  CAY  CAO  124.53  3.000
 4WH  CAO  CAY  CAZ  118.69  3.000
 4WH  OAS  CAY  CAZ  116.78  3.000
 4WH  CAB  OAS  CAY  118.89  3.000
 4WH  H27  CAB  H26  108.96  3.000
 4WH  H27  CAB  H25  108.94  3.000
 4WH  H26  CAB  H25  109.17  3.000
 4WH  H27  CAB  OAS  106.25  3.000
 4WH  H26  CAB  OAS  111.69  3.000
 4WH  H25  CAB  OAS  111.73  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
 4WH  CONST_01  CAW  CAM  CAK  CAV     0.00   0.0  0
 4WH  CONST_02  CAW  CAL  CAJ  CAV     0.00   0.0  0
 4WH  CONST_03  CAL  CAW  CAM  CAK     0.00   0.0  0
 4WH  CONST_04  CAL  CAJ  CAV  CAK     0.00   0.0  0
 4WH  CONST_05  CAJ  CAL  CAW  CAM     0.00   0.0  0
 4WH  CONST_06  CAJ  CAV  CAK  CAM     0.00   0.0  0
 4WH  CONST_07  CAZ  NBB  CAU  CBA   180.00   0.0  0
 4WH  CONST_08  NAQ  NBB  CAU  CBA     0.00   0.0  0
 4WH  CONST_09  NBB  NAQ  NAP  CBA     0.00   0.0  0
 4WH  CONST_10  NAQ  NAP  CBA  CAU     0.00   0.0  0
 4WH  CONST_13  NAP  NAQ  NBB  CAU     0.00   0.0  0
 4WH  CONST_14  NBB  CAU  CBA  NAP     0.00   0.0  0
 4WH  CONST_15  CAZ  NBB  NAQ  NAP   180.00   0.0  0
 4WH  CONST_18  CAO  CAY  CAZ  NBB   180.00   0.0  0
 4WH  CONST_19  CAT  CAN  CAZ  NBB   180.00   0.0  0
 4WH  CONST_20  CAX  CAO  CAY  CAZ     0.00   0.0  0
 4WH  CONST_21  CAX  CAT  CAN  CAZ     0.00   0.0  0
 4WH  CONST_22  CAO  CAY  CAZ  CAN     0.00   0.0  0
 4WH  CONST_23  CAO  CAX  CAT  CAN     0.00   0.0  0
 4WH  CONST_24  CAY  CAO  CAX  CAT     0.00   0.0  0
 4WH  CONST_25  CAY  CAZ  CAN  CAT     0.00   0.0  0
 4WH  CONST_26  CAM  CAK  CAV  CBC   180.00   0.0  0
 4WH  CONST_27  CAL  CAJ  CAV  CBC   180.00   0.0  0
 4WH  CONST_28  SBD  CAW  CAM  CAK   180.00   0.0  0
 4WH  CONST_29  SBD  CAW  CAL  CAJ   180.00   0.0  0
 4WH  CONST_30  NBB  CAU  CBA  SBD   180.00   0.0  0
 4WH  CONST_31  NAQ  NAP  CBA  SBD   180.00   0.0  0
 4WH  CONST_32  NAP  CBA  CAU  CAD   180.00   0.0  0
 4WH  CONST_33  CAZ  NBB  CAU  CAD     0.00   0.0  0
 4WH  CONST_34  NAQ  NBB  CAU  CAD   180.00   0.0  0
 4WH  CONST_35  OAS  CAY  CAZ  NBB     0.00   0.0  0
 4WH  CONST_36  CAC  CAT  CAN  CAZ   180.00   0.0  0
 4WH  CONST_37  OAS  CAY  CAZ  CAN   180.00   0.0  0
 4WH  CONST_38  OAR  CAX  CAT  CAN   180.00   0.0  0
 4WH  CONST_39  CAO  CAX  CAT  CAC   180.00   0.0  0
 4WH  CONST_40  OAS  CAY  CAO  CAX   180.00   0.0  0
 4WH  CONST_41  CAY  CAO  CAX  OAR   180.00   0.0  0
 4WH  CONST_42  H11  CAM  CAK  CAV   180.00   0.0  0
 4WH  CONST_43  H13  CAL  CAJ  CAV   180.00   0.0  0
 4WH  CONST_44  H12  CAJ  CAV  CAK   180.00   0.0  0
 4WH  CONST_45  H10  CAK  CAV  CAJ   180.00   0.0  0
 4WH  CONST_46  H17  CAN  CAZ  NBB     0.00   0.0  0
 4WH  CONST_47  H24  CAO  CAY  CAZ   180.00   0.0  0
 4WH  Var_01    CBA  SBD  CAW  CAM    89.05  30.0  2
 4WH  Var_02    CAU  CBA  SBD  CAW  -102.48  30.0  2
 4WH  Var_03    CAK  CAV  CBC  CAE    59.20  30.0  2
 4WH  Var_04    CAO  CAX  OAR  CAA     0.07  30.0  2
 4WH  Var_05    H14  CAD  CAU  CBA    78.23  30.0  2
 4WH  Var_06    H18  CAC  CAT  CAN   116.86  30.0  2
 4WH  Var_07    H1   CAE  CBC  CAV  -179.37  30.0  3
 4WH  Var_08    H7   CAG  CBC  CAV   -60.95  30.0  3
 4WH  Var_09    H4   CAF  CBC  CAV  -179.92  30.0  3
 4WH  Var_10    H21  CAA  OAR  CAX   179.90  30.0  3
 4WH  Var_11    H25  CAB  OAS  CAY   -60.38  30.0  3

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
 4WH  plan-1  SBD  0.020
 4WH  plan-1  CBA  0.020
 4WH  plan-1  CAU  0.020
 4WH  plan-1  CAD  0.020
 4WH  plan-1  NAP  0.020
 4WH  plan-1  NAQ  0.020
 4WH  plan-1  NBB  0.020
 4WH  plan-1  CAZ  0.020
 4WH  plan-2  CBC  0.020
 4WH  plan-2  CAV  0.020
 4WH  plan-2  CAK  0.020
 4WH  plan-2  CAM  0.020
 4WH  plan-2  CAJ  0.020
 4WH  plan-2  CAL  0.020
 4WH  plan-2  CAW  0.020
 4WH  plan-2  SBD  0.020
 4WH  plan-2  H10  0.020
 4WH  plan-2  H11  0.020
 4WH  plan-2  H12  0.020
 4WH  plan-2  H13  0.020
 4WH  plan-3  NBB  0.020
 4WH  plan-3  CAZ  0.020
 4WH  plan-3  CAN  0.020
 4WH  plan-3  CAT  0.020
 4WH  plan-3  CAC  0.020
 4WH  plan-3  CAX  0.020
 4WH  plan-3  OAR  0.020
 4WH  plan-3  CAO  0.020
 4WH  plan-3  CAY  0.020
 4WH  plan-3  OAS  0.020
 4WH  plan-3  H17  0.020
 4WH  plan-3  H24  0.020

