# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:51:26 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)cc(C)c1N[S](=O)(=O)c2ccccc2
#
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
 HRC  HRC  N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide  ligand  34  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HRC
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
 HRC  O1   O  OS    0  -0.643   0.6933   1.8958   1.3890
 HRC  S    S  S     0   1.370   1.2209   1.5403   0.0844
 HRC  O2   O  OS    0  -0.658   2.1211   2.4424  -0.6148
 HRC  C9   C  CR6   0  -0.199   2.0166  -0.0315   0.2508
 HRC  C14  C  CR16  0  -0.228   1.5812  -0.9105   1.2345
 HRC  C13  C  CR16  0  -0.244   2.1558  -2.1707   1.3096
 HRC  C12  C  CR16  0  -0.237   3.1535  -2.5379   0.4161
 HRC  C11  C  CR16  0  -0.241   3.5883  -1.6433  -0.5539
 HRC  C10  C  CR16  0  -0.236   3.0197  -0.3825  -0.6438
 HRC  N    N  NC1   0  -0.820  -0.0658   1.3290  -0.9337
 HRC  C1   C  CR6   0   0.129  -1.1647   0.5082  -0.5563
 HRC  C6   C  CR6   0   0.142  -2.2182   1.0874   0.1622
 HRC  C7   C  CH3   0  -0.717  -2.2471   2.5452   0.5169
 HRC  C2   C  CR6   0   0.139  -1.2225  -0.8383  -0.9462
 HRC  C8   C  CH3   0  -0.728  -0.1604  -1.4964  -1.7810
 HRC  C3   C  CR16  0  -0.415  -2.3157  -1.6040  -0.5663
 HRC  C4   C  CR6   0   0.394  -3.3403  -1.0535   0.1939
 HRC  O3   O  OH1   0  -0.632  -4.3644  -1.8554   0.5411
 HRC  C5   C  CR16  0  -0.466  -3.2910   0.2905   0.5428
 HRC  H1   H  HCR6  0   0.284   0.8069  -0.6289   1.9348
 HRC  H2   H  HCR6  0   0.273   1.8229  -2.8651   2.0691
 HRC  H3   H  HCR6  0   0.273   3.5970  -3.5227   0.4787
 HRC  H4   H  HCR6  0   0.273   4.3727  -1.9259  -1.2430
 HRC  H5   H  HCR6  0   0.284   3.3599   0.3099  -1.4020
 HRC  H6   H  HNC1  0   0.415   0.2150   1.3052  -1.9075
 HRC  H7   H  HCH3  0   0.245  -1.6570   3.1436  -0.1733
 HRC  H8   H  HCH3  0   0.240  -3.2719   2.9143   0.5054
 HRC  H9   H  HCH3  0   0.254  -1.8510   2.7176   1.5172
 HRC  H10  H  HCH3  0   0.259   0.5178  -2.0816  -1.1588
 HRC  H11  H  HCH3  0   0.261  -0.6154  -2.1821  -2.4947
 HRC  H12  H  HCH3  0   0.233   0.4471  -0.7934  -2.3455
 HRC  H13  H  HCR6  0   0.257  -2.3752  -2.6428  -0.8693
 HRC  H14  H  HOH1  0   0.475  -5.0172  -1.3653   1.0534
 HRC  H15  H  HCR6  0   0.264  -4.1100   0.7354   1.0981

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
 HRC  O3   C4   single    1.346  0.020  1.346
 HRC  C4   C5   aromatic  1.389  0.020  1.389
 HRC  C4   C3   aromatic  1.389  0.020  1.389
 HRC  C5   C6   aromatic  1.390  0.020  1.390
 HRC  C3   C2   aromatic  1.388  0.020  1.388
 HRC  C6   C7   single    1.501  0.020  1.501
 HRC  C6   C1   aromatic  1.401  0.020  1.401
 HRC  C2   C1   aromatic  1.403  0.020  1.403
 HRC  C2   C8   single    1.503  0.020  1.503
 HRC  C1   N    single    1.423  0.020  1.423
 HRC  N    S    single    1.654  0.020  1.654
 HRC  O2   S    double    1.454  0.020  1.454
 HRC  S    O1   double    1.451  0.020  1.451
 HRC  S    C9   single    1.770  0.020  1.770
 HRC  C14  C9   aromatic  1.389  0.020  1.389
 HRC  C14  C13  aromatic  1.387  0.020  1.387
 HRC  C9   C10  aromatic  1.389  0.020  1.389
 HRC  C13  C12  aromatic  1.389  0.020  1.389
 HRC  C10  C11  aromatic  1.386  0.020  1.386
 HRC  C12  C11  aromatic  1.389  0.020  1.389
 HRC  C14  H1   single    0.930  0.020  1.080
 HRC  C13  H2   single    0.930  0.020  1.080
 HRC  C12  H3   single    0.930  0.020  1.080
 HRC  C11  H4   single    0.930  0.020  1.080
 HRC  C10  H5   single    0.930  0.020  1.080
 HRC  N    H6   single    0.890  0.020  1.040
 HRC  C7   H7   single    0.970  0.020  1.090
 HRC  C7   H8   single    0.970  0.020  1.090
 HRC  C7   H9   single    0.970  0.020  1.090
 HRC  C8   H10  single    0.970  0.020  1.090
 HRC  C8   H11  single    0.970  0.020  1.090
 HRC  C8   H12  single    0.970  0.020  1.090
 HRC  C3   H13  single    0.930  0.020  1.080
 HRC  O3   H14  single    0.850  0.020  0.980
 HRC  C5   H15  single    0.930  0.020  1.080

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
 HRC  N    S    C9   107.10  3.000
 HRC  C9   S    O2   108.54  3.000
 HRC  N    S    O2   105.36  3.000
 HRC  C9   S    O1   107.25  3.000
 HRC  O2   S    O1   120.36  3.000
 HRC  N    S    O1   107.56  3.000
 HRC  C10  C9   C14  121.50  3.000
 HRC  C10  C9   S    119.25  3.000
 HRC  C14  C9   S    119.19  3.000
 HRC  H1   C14  C13  119.88  3.000
 HRC  H1   C14  C9   121.21  3.000
 HRC  C13  C14  C9   118.91  3.000
 HRC  H2   C13  C12  120.21  3.000
 HRC  H2   C13  C14  119.59  3.000
 HRC  C12  C13  C14  120.20  3.000
 HRC  H3   C12  C11  119.88  3.000
 HRC  H3   C12  C13  119.86  3.000
 HRC  C11  C12  C13  120.25  3.000
 HRC  H4   C11  C10  119.60  3.000
 HRC  H4   C11  C12  120.23  3.000
 HRC  C10  C11  C12  120.17  3.000
 HRC  H5   C10  C11  119.92  3.000
 HRC  H5   C10  C9   121.12  3.000
 HRC  C11  C10  C9   118.97  3.000
 HRC  H6   N    C1   117.09  3.000
 HRC  H6   N    S    112.26  3.000
 HRC  C1   N    S    120.74  3.000
 HRC  C2   C1   C6   120.56  3.000
 HRC  C2   C1   N    120.79  3.000
 HRC  C6   C1   N    118.59  3.000
 HRC  C5   C6   C7   118.53  3.000
 HRC  C7   C6   C1   122.51  3.000
 HRC  C5   C6   C1   118.95  3.000
 HRC  H9   C7   H8   107.34  3.000
 HRC  H9   C7   H7   107.36  3.000
 HRC  H8   C7   H7   108.50  3.000
 HRC  H9   C7   C6   111.32  3.000
 HRC  H8   C7   C6   110.17  3.000
 HRC  H7   C7   C6   111.97  3.000
 HRC  C3   C2   C8   117.86  3.000
 HRC  C8   C2   C1   123.06  3.000
 HRC  C3   C2   C1   119.07  3.000
 HRC  H12  C8   H11  107.47  3.000
 HRC  H12  C8   H10  107.20  3.000
 HRC  H11  C8   H10  107.20  3.000
 HRC  H12  C8   C2   113.59  3.000
 HRC  H11  C8   C2   110.14  3.000
 HRC  H10  C8   C2   110.95  3.000
 HRC  H13  C3   C4   119.49  3.000
 HRC  H13  C3   C2   119.71  3.000
 HRC  C4   C3   C2   120.80  3.000
 HRC  C5   C4   O3   122.58  3.000
 HRC  C5   C4   C3   119.63  3.000
 HRC  O3   C4   C3   117.78  3.000
 HRC  H14  O3   C4   110.46  3.000
 HRC  H15  C5   C4   119.89  3.000
 HRC  H15  C5   C6   119.20  3.000
 HRC  C4   C5   C6   120.89  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
 HRC  CONST_01  C12  C13  C14  C9     0.00   0.0  0
 HRC  CONST_02  C12  C11  C10  C9     0.00   0.0  0
 HRC  CONST_03  C11  C10  C9   C14    0.00   0.0  0
 HRC  CONST_04  C11  C12  C13  C14    0.00   0.0  0
 HRC  CONST_05  C10  C9   C14  C13    0.00   0.0  0
 HRC  CONST_06  C10  C11  C12  C13    0.00   0.0  0
 HRC  CONST_07  C4   C5   C6   C1     0.00   0.0  0
 HRC  CONST_08  C4   C3   C2   C1     0.00   0.0  0
 HRC  CONST_09  C3   C4   C5   C6     0.00   0.0  0
 HRC  CONST_10  C3   C2   C1   C6     0.00   0.0  0
 HRC  CONST_11  C5   C4   C3   C2     0.00   0.0  0
 HRC  CONST_12  C5   C6   C1   C2     0.00   0.0  0
 HRC  CONST_13  C13  C14  C9   S    180.00   0.0  0
 HRC  CONST_14  C11  C10  C9   S    180.00   0.0  0
 HRC  CONST_15  C5   C6   C1   N    180.00   0.0  0
 HRC  CONST_16  C3   C2   C1   N    180.00   0.0  0
 HRC  CONST_17  O3   C4   C5   C6   180.00   0.0  0
 HRC  CONST_18  C8   C2   C1   C6   180.00   0.0  0
 HRC  CONST_19  C4   C5   C6   C7   180.00   0.0  0
 HRC  CONST_20  C2   C1   C6   C7   180.00   0.0  0
 HRC  CONST_21  O3   C4   C3   C2   180.00   0.0  0
 HRC  CONST_22  C4   C3   C2   C8   180.00   0.0  0
 HRC  CONST_23  H2   C13  C14  C9   180.00   0.0  0
 HRC  CONST_24  H4   C11  C10  C9   180.00   0.0  0
 HRC  CONST_25  H5   C10  C9   C14  180.00   0.0  0
 HRC  CONST_26  H3   C12  C13  C14  180.00   0.0  0
 HRC  CONST_27  H1   C14  C13  C12  180.00   0.0  0
 HRC  CONST_28  H15  C5   C6   C1   180.00   0.0  0
 HRC  CONST_29  H13  C3   C2   C1   180.00   0.0  0
 HRC  Var_01    C14  C9   S    O1    27.43  30.0  2
 HRC  Var_02    C1   N    S    C9    65.52  30.0  2
 HRC  Var_03    H7   C7   C6   C1    25.26  30.0  2
 HRC  Var_04    H10  C8   C2   C1    99.98  30.0  2

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
 HRC  plan-1  S    0.020
 HRC  plan-1  C9   0.020
 HRC  plan-1  C14  0.020
 HRC  plan-1  C13  0.020
 HRC  plan-1  C12  0.020
 HRC  plan-1  C11  0.020
 HRC  plan-1  C10  0.020
 HRC  plan-1  H1   0.020
 HRC  plan-1  H2   0.020
 HRC  plan-1  H3   0.020
 HRC  plan-1  H4   0.020
 HRC  plan-1  H5   0.020
 HRC  plan-2  N    0.020
 HRC  plan-2  C1   0.020
 HRC  plan-2  C6   0.020
 HRC  plan-2  C7   0.020
 HRC  plan-2  C2   0.020
 HRC  plan-2  C8   0.020
 HRC  plan-2  C3   0.020
 HRC  plan-2  C4   0.020
 HRC  plan-2  O3   0.020
 HRC  plan-2  C5   0.020
 HRC  plan-2  H13  0.020
 HRC  plan-2  H15  0.020
 HRC  plan-3  S    0.020
 HRC  plan-3  N    0.020
 HRC  plan-3  C1   0.020
 HRC  plan-3  H6   0.020

