# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:20:01 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(O)=O
#
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
 1JH  1JH  '2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid'  ligand  44  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1JH
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
 1JH  C1   C  CR16  0  -0.229  -2.8062  -0.8629   1.0052
 1JH  C2   C  CR16  0  -0.277  -2.1395  -1.8829   1.6586
 1JH  C3   C  CR6   0   0.116  -1.2037  -2.6777   0.9935
 1JH  C4   C  CR16  0  -0.297  -0.9705  -2.4383  -0.3575
 1JH  C5   C  CR16  0  -0.203  -1.6236  -1.4165  -1.0296
 1JH  C6   C  CR6   0  -0.228  -2.5362  -0.6326  -0.3394
 1JH  S7   S  S     0   1.354  -3.2388   0.7824  -1.1262
 1JH  O8   O  OS    0  -0.637  -3.0783   0.6346  -2.5607
 1JH  O9   O  OS    0  -0.647  -4.5475   1.0745  -0.5692
 1JH  N10  N  NC1   0  -0.800  -2.2588   2.0520  -0.6234
 1JH  C11  C  CR6   0   0.235  -0.8660   1.8183  -0.6612
 1JH  C12  C  CR6   0  -0.076  -0.1102   1.5901   0.5037
 1JH  C13  C  CR16  0  -0.328   1.2425   1.2834   0.3893
 1JH  C14  C  CR6   0   0.342   1.8333   1.1761  -0.8578
 1JH  C15  C  CR16  0  -0.310   1.0979   1.4197  -2.0053
 1JH  C16  C  CR16  0  -0.250  -0.2405   1.7563  -1.9000
 1JH  C17  C  C     0   0.566  -0.7238   1.6885   1.8529
 1JH  O18  O  O     0  -0.450  -1.8093   2.1818   2.0726
 1JH  O19  O  OH1   0  -0.578   0.0399   1.1899   2.8050
 1JH  O20  O  O2    0  -0.510   3.1603   0.8749  -0.9749
 1JH  C21  C  CR6   0   0.356   3.6063  -0.3455  -0.5489
 1JH  C22  C  CR16  0  -0.327   4.9792  -0.4685  -0.3666
 1JH  C23  C  CR16  0  -0.246   5.5095  -1.6854   0.0328
 1JH  C24  C  CR16  0  -0.269   4.6817  -2.7784   0.2593
 1JH  C25  C  CR16  0  -0.248   3.3140  -2.6422   0.0734
 1JH  C26  C  CR16  0  -0.332   2.7663  -1.4319  -0.3330
 1JH  C28  C  CH3   0  -0.730  -0.4606  -3.7487   1.7314
 1JH  H1   H  HCR6  0   0.288  -3.5234  -0.2581   1.5442
 1JH  H2   H  HCR6  0   0.267  -2.3485  -2.0638   2.7056
 1JH  H3   H  HCR6  0   0.270  -0.2666  -3.0567  -0.9011
 1JH  H4   H  HCR6  0   0.287  -1.4149  -1.2425  -2.0760
 1JH  H5   H  HNC1  0   0.422  -2.5707   2.3883   0.2866
 1JH  H6   H  HCR6  0   0.299   1.8422   1.1211   1.2744
 1JH  H7   H  HCR6  0   0.288   1.5689   1.3571  -2.9775
 1JH  H8   H  HCR6  0   0.288  -0.8097   1.9619  -2.7949
 1JH  H9   H  HOH1  0   0.496  -0.3894   1.2964   3.6677
 1JH  H10  H  HCR6  0   0.271   5.6240   0.3838  -0.5392
 1JH  H11  H  HCR6  0   0.263   6.5788  -1.7757   0.1722
 1JH  H12  H  HCR6  0   0.258   5.0987  -3.7244   0.5768
 1JH  H13  H  HCR6  0   0.258   2.6575  -3.4863   0.2419
 1JH  H14  H  HCR6  0   0.278   1.6967  -1.3520  -0.4768
 1JH  H15  H  HCH3  0   0.258   0.2344  -3.3066   2.4473
 1JH  H16  H  HCH3  0   0.258  -1.1407  -4.3861   2.2963
 1JH  H17  H  HCH3  0   0.251   0.1146  -4.3793   1.0556

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
 1JH  C28  C3   single    1.498  0.020  1.498
 1JH  C24  C23  aromatic  1.390  0.020  1.390
 1JH  C24  C25  aromatic  1.387  0.020  1.387
 1JH  C23  C22  aromatic  1.386  0.020  1.386
 1JH  C3   C4   aromatic  1.392  0.020  1.392
 1JH  C3   C2   aromatic  1.396  0.020  1.396
 1JH  C25  C26  aromatic  1.389  0.020  1.389
 1JH  C22  C21  aromatic  1.390  0.020  1.390
 1JH  C4   C5   aromatic  1.387  0.020  1.387
 1JH  C2   C1   aromatic  1.383  0.020  1.383
 1JH  C26  C21  aromatic  1.390  0.020  1.390
 1JH  C21  O20  single    1.367  0.020  1.367
 1JH  C5   C6   aromatic  1.387  0.020  1.387
 1JH  O20  C14  single    1.366  0.020  1.366
 1JH  C1   C6   aromatic  1.391  0.020  1.391
 1JH  O18  C17  double    1.212  0.020  1.212
 1JH  C13  C14  aromatic  1.384  0.020  1.384
 1JH  C13  C12  aromatic  1.392  0.020  1.392
 1JH  C14  C15  aromatic  1.385  0.020  1.385
 1JH  C6   S7   single    1.765  0.020  1.765
 1JH  C17  C12  single    1.485  0.020  1.485
 1JH  C17  O19  single    1.319  0.020  1.319
 1JH  C12  C11  aromatic  1.407  0.020  1.407
 1JH  C15  C16  aromatic  1.384  0.020  1.384
 1JH  C11  C16  aromatic  1.389  0.020  1.389
 1JH  C11  N10  single    1.413  0.020  1.413
 1JH  S7   N10  single    1.681  0.020  1.681
 1JH  S7   O8   double    1.451  0.020  1.451
 1JH  S7   O9   double    1.452  0.020  1.452
 1JH  C1   H1   single    0.930  0.020  1.080
 1JH  C2   H2   single    0.930  0.020  1.080
 1JH  C4   H3   single    0.930  0.020  1.080
 1JH  C5   H4   single    0.930  0.020  1.080
 1JH  N10  H5   single    0.890  0.020  1.040
 1JH  C13  H6   single    0.930  0.020  1.080
 1JH  C15  H7   single    0.930  0.020  1.080
 1JH  C16  H8   single    0.930  0.020  1.080
 1JH  O19  H9   single    0.850  0.020  0.980
 1JH  C22  H10  single    0.930  0.020  1.080
 1JH  C23  H11  single    0.930  0.020  1.080
 1JH  C24  H12  single    0.930  0.020  1.080
 1JH  C25  H13  single    0.930  0.020  1.080
 1JH  C26  H14  single    0.930  0.020  1.080
 1JH  C28  H15  single    0.970  0.020  1.090
 1JH  C28  H16  single    0.970  0.020  1.090
 1JH  C28  H17  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
 1JH  H1   C1   C6   121.19  3.000
 1JH  H1   C1   C2   119.77  3.000
 1JH  C6   C1   C2   119.04  3.000
 1JH  H2   C2   C3   119.66  3.000
 1JH  H2   C2   C1   119.15  3.000
 1JH  C3   C2   C1   121.20  3.000
 1JH  C28  C3   C4   121.20  3.000
 1JH  C4   C3   C2   118.48  3.000
 1JH  C28  C3   C2   120.32  3.000
 1JH  H3   C4   C5   118.92  3.000
 1JH  H3   C4   C3   119.86  3.000
 1JH  C5   C4   C3   121.22  3.000
 1JH  H4   C5   C6   121.18  3.000
 1JH  H4   C5   C4   119.79  3.000
 1JH  C6   C5   C4   119.03  3.000
 1JH  S7   C6   C5   119.55  3.000
 1JH  S7   C6   C1   119.11  3.000
 1JH  C5   C6   C1   121.01  3.000
 1JH  N10  S7   O9   105.00  3.000
 1JH  O9   S7   O8   119.96  3.000
 1JH  N10  S7   O8   107.95  3.000
 1JH  O9   S7   C6   110.43  3.000
 1JH  O8   S7   C6   108.36  3.000
 1JH  N10  S7   C6   103.89  3.000
 1JH  H5   N10  C11  112.35  3.000
 1JH  H5   N10  S7   109.75  3.000
 1JH  C11  N10  S7   116.23  3.000
 1JH  C16  C11  C12  119.29  3.000
 1JH  C16  C11  N10  118.36  3.000
 1JH  C12  C11  N10  122.29  3.000
 1JH  C17  C12  C13  119.39  3.000
 1JH  C17  C12  C11  121.28  3.000
 1JH  C13  C12  C11  119.32  3.000
 1JH  H6   C13  C14  119.28  3.000
 1JH  H6   C13  C12  120.32  3.000
 1JH  C14  C13  C12  120.40  3.000
 1JH  O20  C14  C15  118.93  3.000
 1JH  C15  C14  C13  120.42  3.000
 1JH  O20  C14  C13  120.60  3.000
 1JH  H7   C15  C16  120.22  3.000
 1JH  H7   C15  C14  120.22  3.000
 1JH  C16  C15  C14  119.56  3.000
 1JH  H8   C16  C15  119.52  3.000
 1JH  H8   C16  C11  119.54  3.000
 1JH  C15  C16  C11  120.93  3.000
 1JH  O19  C17  O18  122.79  3.000
 1JH  O19  C17  C12  113.05  3.000
 1JH  O18  C17  C12  124.15  3.000
 1JH  H9   O19  C17  110.15  3.000
 1JH  C21  O20  C14  119.14  3.000
 1JH  C26  C21  C22  120.48  3.000
 1JH  C26  C21  O20  123.29  3.000
 1JH  C22  C21  O20  116.22  3.000
 1JH  H10  C22  C23  120.61  3.000
 1JH  H10  C22  C21  119.84  3.000
 1JH  C23  C22  C21  119.55  3.000
 1JH  H11  C23  C24  120.13  3.000
 1JH  H11  C23  C22  119.24  3.000
 1JH  C24  C23  C22  120.63  3.000
 1JH  H12  C24  C25  120.36  3.000
 1JH  H12  C24  C23  120.41  3.000
 1JH  C25  C24  C23  119.23  3.000
 1JH  H13  C25  C26  119.06  3.000
 1JH  H13  C25  C24  120.04  3.000
 1JH  C26  C25  C24  120.90  3.000
 1JH  H14  C26  C25  119.53  3.000
 1JH  H14  C26  C21  121.26  3.000
 1JH  C25  C26  C21  119.21  3.000
 1JH  H17  C28  H16  108.22  3.000
 1JH  H17  C28  H15  107.78  3.000
 1JH  H16  C28  H15  107.11  3.000
 1JH  H17  C28  C3   111.74  3.000
 1JH  H16  C28  C3   111.34  3.000
 1JH  H15  C28  C3   110.45  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
 1JH  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 1JH  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 1JH  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 1JH  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 1JH  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 1JH  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 1JH  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 1JH  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 1JH  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 1JH  CONST_10  C15  C16  C11  C12     0.00   0.0  0
 1JH  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 1JH  CONST_12  C16  C11  C12  C13     0.00   0.0  0
 1JH  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 1JH  CONST_14  C24  C25  C26  C21     0.00   0.0  0
 1JH  CONST_15  C25  C24  C23  C22     0.00   0.0  0
 1JH  CONST_16  C25  C26  C21  C22     0.00   0.0  0
 1JH  CONST_17  C26  C25  C24  C23     0.00   0.0  0
 1JH  CONST_18  C26  C21  C22  C23     0.00   0.0  0
 1JH  CONST_19  C28  C3   C2   C1    180.00   0.0  0
 1JH  CONST_20  S7   C6   C1   C2    180.00   0.0  0
 1JH  CONST_21  S7   C6   C5   C4    180.00   0.0  0
 1JH  CONST_22  C28  C3   C4   C5    180.00   0.0  0
 1JH  CONST_23  C13  C12  C11  N10   180.00   0.0  0
 1JH  CONST_24  C15  C16  C11  N10   180.00   0.0  0
 1JH  CONST_25  O20  C14  C13  C12   180.00   0.0  0
 1JH  CONST_26  C17  C12  C13  C14   180.00   0.0  0
 1JH  CONST_27  O20  C14  C15  C16   180.00   0.0  0
 1JH  CONST_28  C17  C12  C11  C16   180.00   0.0  0
 1JH  CONST_29  C23  C22  C21  O20   180.00   0.0  0
 1JH  CONST_30  C25  C26  C21  O20   180.00   0.0  0
 1JH  CONST_31  H4   C5   C6   C1    180.00   0.0  0
 1JH  CONST_32  H3   C4   C3   C2    180.00   0.0  0
 1JH  CONST_33  H1   C1   C2   C3    180.00   0.0  0
 1JH  CONST_34  H2   C2   C3   C4    180.00   0.0  0
 1JH  CONST_35  H6   C13  C12  C11   180.00   0.0  0
 1JH  CONST_36  H7   C15  C16  C11   180.00   0.0  0
 1JH  CONST_37  H8   C16  C11  C12   180.00   0.0  0
 1JH  CONST_38  H11  C23  C22  C21   180.00   0.0  0
 1JH  CONST_39  H13  C25  C26  C21   180.00   0.0  0
 1JH  CONST_40  H12  C24  C23  C22   180.00   0.0  0
 1JH  CONST_41  H14  C26  C21  C22   180.00   0.0  0
 1JH  CONST_42  H10  C22  C23  C24   180.00   0.0  0
 1JH  CONST_46  H9   O19  C17  C12   180.00   0.0  0
 1JH  Var_01    C22  C21  O20  C14  -163.81  30.0  2
 1JH  Var_02    N10  S7   C6   C1     78.59  30.0  2
 1JH  Var_03    C11  N10  S7   C6     44.68  30.0  3
 1JH  Var_04    O18  C17  C12  C11   -13.27  30.0  3
 1JH  Var_05    H15  C28  C3   C2    -68.79  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
 1JH  plan-1  C1   0.020
 1JH  plan-1  C2   0.020
 1JH  plan-1  C3   0.020
 1JH  plan-1  C4   0.020
 1JH  plan-1  C5   0.020
 1JH  plan-1  C6   0.020
 1JH  plan-1  S7   0.020
 1JH  plan-1  C28  0.020
 1JH  plan-1  H1   0.020
 1JH  plan-1  H2   0.020
 1JH  plan-1  H3   0.020
 1JH  plan-1  H4   0.020
 1JH  plan-2  N10  0.020
 1JH  plan-2  C11  0.020
 1JH  plan-2  C12  0.020
 1JH  plan-2  C13  0.020
 1JH  plan-2  C14  0.020
 1JH  plan-2  C15  0.020
 1JH  plan-2  C16  0.020
 1JH  plan-2  C17  0.020
 1JH  plan-2  O20  0.020
 1JH  plan-2  H6   0.020
 1JH  plan-2  H7   0.020
 1JH  plan-2  H8   0.020
 1JH  plan-3  O20  0.020
 1JH  plan-3  C21  0.020
 1JH  plan-3  C22  0.020
 1JH  plan-3  C23  0.020
 1JH  plan-3  C24  0.020
 1JH  plan-3  C25  0.020
 1JH  plan-3  C26  0.020
 1JH  plan-3  H10  0.020
 1JH  plan-3  H11  0.020
 1JH  plan-3  H12  0.020
 1JH  plan-3  H13  0.020
 1JH  plan-3  H14  0.020
 1JH  plan-4  S7   0.020
 1JH  plan-4  N10  0.020
 1JH  plan-4  C11  0.020
 1JH  plan-4  H5   0.020
 1JH  plan-5  C12  0.020
 1JH  plan-5  C17  0.020
 1JH  plan-5  O18  0.020
 1JH  plan-5  O19  0.020
 1JH  plan-5  H9   0.020

