# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 06:36:57 2022
#   Inital geometry file: a 116 line input string
#   Ligand name: 2-[(5-~{tert}-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1[S](=O)(=O)Nc2ccccc2C(O)=O)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
 H1X  H1X  '2-[(5-~{tert}-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid'  ligand  44  24  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H1X
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
 H1X  C1   C  CR6    0   0.358  -5.0579   6.6754  -12.4833
 H1X  C2   C  CR16   0  -0.308  -3.7728   7.2154  -12.5698
 H1X  C15  C  CR6    0  -0.249  -5.6655   9.1855  -10.6293
 H1X  C16  C  CR6    0   0.130  -6.2656   8.5806   -9.5164
 H1X  C17  C  CR16   0  -0.279  -5.5984   8.7381   -8.3086
 H1X  C18  C  CR16   0  -0.311  -4.4004   9.4341   -8.2027
 H1X  C19  C  CR6    0   0.202  -3.8062  10.0221   -9.3115
 H1X  C20  C  CR16   0  -0.295  -4.4755   9.8893  -10.5264
 H1X  C21  C  CH3    0  -0.749  -7.5496   7.8055   -9.5534
 H1X  C25  C  CT     0  -0.173  -2.4768  10.7658   -9.2640
 H1X  C26  C  CH3    0  -0.631  -2.6853  12.2124   -9.7287
 H1X  C27  C  CH3    0  -0.632  -1.4801  10.0662  -10.1992
 H1X  C28  C  CH3    0  -0.665  -1.8830  10.7918   -7.8566
 H1X  C3   C  CR16   0  -0.253  -2.6618   6.4108  -12.3792
 H1X  C4   C  CR16   0  -0.260  -2.8095   5.0551  -12.1225
 H1X  C5   C  CR16   0  -0.287  -4.0844   4.5164  -12.0642
 H1X  C6   C  CR6    0  -0.205  -5.2238   5.2981  -12.2347
 H1X  C7   C  C      0   0.483  -6.5905   4.6306  -12.1595
 H1X  N1   N  NC1    0  -0.896  -6.2146   7.4416  -12.6526
 H1X  O13  O  OS     0  -0.658  -7.7926   9.2881  -12.2328
 H1X  O14  O  OS     0  -0.651  -5.5433   9.8330  -13.1559
 H1X  O8   O  OC    -1  -0.539  -6.6273   3.4166  -11.9438
 H1X  O9   O  O      0  -0.605  -7.6035   5.3729  -12.3295
 H1X  S12  S  S      0   1.374  -6.3619   9.0251  -12.2615
 H1X  H1   H  HCR6   0   0.270  -3.6263   8.2606  -12.8005
 H1X  H2   H  HCR6   0   0.257  -6.0254   8.2932   -7.4179
 H1X  H3   H  HCR6   0   0.260  -3.9358   9.5028   -7.2285
 H1X  H4   H  HCR6   0   0.280  -4.0530  10.3353  -11.4163
 H1X  H5   H  HCH3   0   0.247  -7.5252   6.9870  -10.2725
 H1X  H6   H  HCH3   0   0.252  -7.7475   7.3726   -8.5748
 H1X  H7   H  HCH3   0   0.257  -8.3950   8.4408   -9.8137
 H1X  H8   H  HCH3   0   0.229  -3.3951  12.7336   -9.0841
 H1X  H9   H  HCH3   0   0.229  -1.7406  12.7592   -9.6982
 H1X  H10  H  HCH3   0   0.230  -3.0600  12.2641  -10.7519
 H1X  H11  H  HCH3   0   0.230  -0.5127  10.5707  -10.1650
 H1X  H12  H  HCH3   0   0.229  -1.3276   9.0264   -9.9048
 H1X  H13  H  HCH3   0   0.230  -1.8171  10.0745  -11.2370
 H1X  H14  H  HCH3   0   0.231  -2.5399  11.2940   -7.1441
 H1X  H15  H  HCH3   0   0.231  -1.6750   9.7887   -7.4799
 H1X  H16  H  HCH3   0   0.239  -0.9389  11.3380   -7.8720
 H1X  H17  H  HCR6   0   0.256  -1.6750   6.8513  -12.4437
 H1X  H18  H  HCR6   0   0.248  -1.9420   4.4250  -11.9778
 H1X  H19  H  HCR6   0   0.250  -4.2110   3.4588  -11.8757
 H1X  H20  H  HNC1   0   0.443  -7.0620   6.8080  -12.5393

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
 H1X  O14  S12  double    1.457  0.020  1.457
 H1X  C2   C3   aromatic  1.385  0.020  1.385
 H1X  C2   C1   aromatic  1.397  0.020  1.397
 H1X  N1   C1   single    1.398  0.020  1.398
 H1X  N1   S12  single    1.638  0.020  1.638
 H1X  C3   C4   aromatic  1.388  0.020  1.388
 H1X  C1   C6   aromatic  1.409  0.020  1.409
 H1X  S12  O13  double    1.455  0.020  1.455
 H1X  S12  C15  single    1.782  0.020  1.782
 H1X  C4   C5   aromatic  1.385  0.020  1.385
 H1X  C6   C5   aromatic  1.392  0.020  1.392
 H1X  C6   C7   single    1.523  0.020  1.523
 H1X  O9   C7   deloc     1.267  0.020  1.267
 H1X  C7   O8   deloc     1.234  0.020  1.234
 H1X  C15  C20  aromatic  1.386  0.020  1.386
 H1X  C15  C16  aromatic  1.402  0.020  1.402
 H1X  C20  C19  aromatic  1.393  0.020  1.393
 H1X  C27  C25  single    1.535  0.020  1.535
 H1X  C21  C16  single    1.500  0.020  1.500
 H1X  C16  C17  aromatic  1.389  0.020  1.389
 H1X  C19  C25  single    1.524  0.020  1.524
 H1X  C19  C18  aromatic  1.389  0.020  1.389
 H1X  C26  C25  single    1.534  0.020  1.534
 H1X  C25  C28  single    1.528  0.020  1.528
 H1X  C17  C18  aromatic  1.390  0.020  1.390
 H1X  C2   H1   single    0.930  0.020  1.080
 H1X  C17  H2   single    0.930  0.020  1.080
 H1X  C18  H3   single    0.930  0.020  1.080
 H1X  C20  H4   single    0.930  0.020  1.080
 H1X  C21  H5   single    0.970  0.020  1.090
 H1X  C21  H6   single    0.970  0.020  1.090
 H1X  C21  H7   single    0.970  0.020  1.090
 H1X  C26  H8   single    0.970  0.020  1.090
 H1X  C26  H9   single    0.970  0.020  1.090
 H1X  C26  H10  single    0.970  0.020  1.090
 H1X  C27  H11  single    0.970  0.020  1.090
 H1X  C27  H12  single    0.970  0.020  1.090
 H1X  C27  H13  single    0.970  0.020  1.090
 H1X  C28  H14  single    0.970  0.020  1.090
 H1X  C28  H15  single    0.970  0.020  1.090
 H1X  C28  H16  single    0.970  0.020  1.090
 H1X  C3   H17  single    0.930  0.020  1.080
 H1X  C4   H18  single    0.930  0.020  1.080
 H1X  C5   H19  single    0.930  0.020  1.080
 H1X  N1   H20  single    0.890  0.020  1.040

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
 H1X  N1   C1   C6   117.36  3.000
 H1X  C6   C1   C2   119.81  3.000
 H1X  N1   C1   C2   122.82  3.000
 H1X  H1   C2   C3   118.86  3.000
 H1X  H1   C2   C1   120.80  3.000
 H1X  C3   C2   C1   120.33  3.000
 H1X  S12  C15  C20  116.69  3.000
 H1X  C20  C15  C16  121.85  3.000
 H1X  S12  C15  C16  121.41  3.000
 H1X  C21  C16  C17  119.42  3.000
 H1X  C17  C16  C15  115.84  3.000
 H1X  C21  C16  C15  124.74  3.000
 H1X  H2   C17  C18  118.88  3.000
 H1X  H2   C17  C16  118.62  3.000
 H1X  C18  C17  C16  122.50  3.000
 H1X  H3   C18  C19  120.57  3.000
 H1X  H3   C18  C17  118.09  3.000
 H1X  C19  C18  C17  121.34  3.000
 H1X  C25  C19  C20  119.51  3.000
 H1X  C25  C19  C18  123.71  3.000
 H1X  C20  C19  C18  116.77  3.000
 H1X  H4   C20  C19  119.38  3.000
 H1X  H4   C20  C15  118.92  3.000
 H1X  C19  C20  C15  121.69  3.000
 H1X  H7   C21  H6   107.80  3.000
 H1X  H7   C21  H5   107.32  3.000
 H1X  H6   C21  H5   107.37  3.000
 H1X  H7   C21  C16  111.65  3.000
 H1X  H6   C21  C16  109.82  3.000
 H1X  H5   C21  C16  112.66  3.000
 H1X  C28  C25  C27  108.45  3.000
 H1X  C28  C25  C26  108.42  3.000
 H1X  C27  C25  C26  109.48  3.000
 H1X  C28  C25  C19  112.09  3.000
 H1X  C26  C25  C19  109.41  3.000
 H1X  C27  C25  C19  108.96  3.000
 H1X  H10  C26  H9   107.44  3.000
 H1X  H10  C26  H8   107.93  3.000
 H1X  H9   C26  H8   107.88  3.000
 H1X  H10  C26  C25  112.06  3.000
 H1X  H9   C26  C25  110.26  3.000
 H1X  H8   C26  C25  111.09  3.000
 H1X  H13  C27  H12  107.88  3.000
 H1X  H13  C27  H11  107.46  3.000
 H1X  H12  C27  H11  107.94  3.000
 H1X  H13  C27  C25  112.04  3.000
 H1X  H12  C27  C25  111.13  3.000
 H1X  H11  C27  C25  110.22  3.000
 H1X  H16  C28  H15  107.47  3.000
 H1X  H16  C28  H14  107.45  3.000
 H1X  H15  C28  H14  108.19  3.000
 H1X  H16  C28  C25  109.38  3.000
 H1X  H15  C28  C25  112.11  3.000
 H1X  H14  C28  C25  112.04  3.000
 H1X  H17  C3   C4   120.37  3.000
 H1X  H17  C3   C2   119.12  3.000
 H1X  C4   C3   C2   120.51  3.000
 H1X  H18  C4   C5   120.38  3.000
 H1X  H18  C4   C3   120.56  3.000
 H1X  C5   C4   C3   119.06  3.000
 H1X  H19  C5   C6   118.32  3.000
 H1X  H19  C5   C4   119.69  3.000
 H1X  C6   C5   C4   121.98  3.000
 H1X  C7   C6   C5   118.84  3.000
 H1X  C7   C6   C1   122.87  3.000
 H1X  C5   C6   C1   118.29  3.000
 H1X  O9   C7   O8   125.17  3.000
 H1X  O8   C7   C6   117.82  3.000
 H1X  O9   C7   C6   117.00  3.000
 H1X  H20  N1   S12  118.59  3.000
 H1X  H20  N1   C1   108.65  3.000
 H1X  S12  N1   C1   125.14  3.000
 H1X  O14  S12  O13  117.67  3.000
 H1X  O13  S12  N1   105.54  3.000
 H1X  O14  S12  N1   109.82  3.000
 H1X  O13  S12  C15  110.49  3.000
 H1X  N1   S12  C15  105.70  3.000
 H1X  O14  S12  C15  107.03  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
 H1X  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 H1X  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 H1X  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 H1X  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 H1X  CONST_05  C18  C19  C20  C15     0.00   0.0  0
 H1X  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 H1X  CONST_07  C19  C20  C15  C16     0.00   0.0  0
 H1X  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 H1X  CONST_09  C20  C15  C16  C17     0.00   0.0  0
 H1X  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 H1X  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 H1X  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 H1X  CONST_13  C7   C6   C1   C2    180.00   0.0  0
 H1X  CONST_14  C25  C19  C20  C15   180.00   0.0  0
 H1X  CONST_15  S12  C15  C16  C17   180.00   0.0  0
 H1X  CONST_16  C25  C19  C18  C17   180.00   0.0  0
 H1X  CONST_17  C21  C16  C17  C18   180.00   0.0  0
 H1X  CONST_18  S12  C15  C20  C19   180.00   0.0  0
 H1X  CONST_19  C21  C16  C15  C20   180.00   0.0  0
 H1X  CONST_20  N1   C1   C2   C3    180.00   0.0  0
 H1X  CONST_21  C7   C6   C5   C4    180.00   0.0  0
 H1X  CONST_22  N1   C1   C6   C5    180.00   0.0  0
 H1X  CONST_23  H17  C3   C2   C1    180.00   0.0  0
 H1X  CONST_24  H19  C5   C6   C1    180.00   0.0  0
 H1X  CONST_25  H18  C4   C3   C2    180.00   0.0  0
 H1X  CONST_26  H2   C17  C16  C15   180.00   0.0  0
 H1X  CONST_27  H4   C20  C15  C16   180.00   0.0  0
 H1X  CONST_28  H3   C18  C17  C16   180.00   0.0  0
 H1X  CONST_29  H1   C2   C3   C4    180.00   0.0  0
 H1X  CONST_32  H20  N1   C1   C2    180.00   0.0  0
 H1X  Var_01    C15  S12  N1   C1    -46.61  30.0  3
 H1X  Var_02    O9   C7   C6   C1     -0.14  30.0  2
 H1X  Var_03    O14  S12  C15  C16   176.67  30.0  2
 H1X  Var_04    C27  C25  C19  C18   119.79  30.0  2
 H1X  Var_05    H5   C21  C16  C15    55.57  30.0  2
 H1X  Var_06    H11  C27  C25  C19  -178.81  30.0  3
 H1X  Var_07    H8   C26  C25  C19    60.33  30.0  3
 H1X  Var_08    H14  C28  C25  C19   -60.63  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
 H1X  plan-1  C1   0.020
 H1X  plan-1  C2   0.020
 H1X  plan-1  C3   0.020
 H1X  plan-1  C4   0.020
 H1X  plan-1  C5   0.020
 H1X  plan-1  C6   0.020
 H1X  plan-1  C7   0.020
 H1X  plan-1  N1   0.020
 H1X  plan-1  H1   0.020
 H1X  plan-1  H17  0.020
 H1X  plan-1  H18  0.020
 H1X  plan-1  H19  0.020
 H1X  plan-2  C15  0.020
 H1X  plan-2  C16  0.020
 H1X  plan-2  C17  0.020
 H1X  plan-2  C18  0.020
 H1X  plan-2  C19  0.020
 H1X  plan-2  C20  0.020
 H1X  plan-2  C21  0.020
 H1X  plan-2  C25  0.020
 H1X  plan-2  S12  0.020
 H1X  plan-2  H2   0.020
 H1X  plan-2  H3   0.020
 H1X  plan-2  H4   0.020
 H1X  plan-3  C1   0.020
 H1X  plan-3  N1   0.020
 H1X  plan-3  S12  0.020
 H1X  plan-3  H20  0.020
 H1X  plan-4  C6   0.020
 H1X  plan-4  C7   0.020
 H1X  plan-4  O8   0.020
 H1X  plan-4  O9   0.020

