# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 01:25:11 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(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
 1JL  1JL  '2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid'  ligand  43  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_1JL
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
 1JL  C1   C  CR16   0  -0.213   3.5550  -0.1919  -0.1148
 1JL  C2   C  CR16   0  -0.283   4.0032  -0.7732  -1.2857
 1JL  C3   C  CR6    0   0.109   3.6741  -2.0920  -1.6092
 1JL  C4   C  CR16   0  -0.290   2.8723  -2.8108  -0.7280
 1JL  C5   C  CR16   0  -0.223   2.4099  -2.2421   0.4506
 1JL  C6   C  CR6    0  -0.206   2.7605  -0.9366   0.7508
 1JL  S7   S  S      0   1.357   2.1926  -0.1691   2.2399
 1JL  O8   O  OS     0  -0.654   1.3505  -1.1223   2.9477
 1JL  O9   O  OS     0  -0.663   3.3298   0.4087   2.9404
 1JL  N10  N  NC1    0  -0.862   1.2988   1.1208   1.7536
 1JL  C11  C  C      0   0.335   0.3220   1.0269   0.7523
 1JL  C12  C  C      0  -0.202   0.2835   2.0384  -0.2232
 1JL  C13  C  C1     0  -0.285  -0.7075   1.9657  -1.1981
 1JL  C14  C  C1     0  -0.316  -1.6314   0.9376  -1.2401
 1JL  C15  C  C      0   0.344  -1.5699  -0.0475  -0.2624
 1JL  C16  C  C1     0  -0.384  -0.6128  -0.0065   0.7355
 1JL  C17  C  C      0   0.483   1.2780   3.1860  -0.2610
 1JL  O18  O  OC    -1  -0.548   1.1863   3.9985  -1.1854
 1JL  O19  O  O      0  -0.609   2.1404   3.2298   0.6654
 1JL  O20  O  O2     0  -0.512  -2.4179  -1.1187  -0.2669
 1JL  C21  C  CR6    0   0.350  -3.7682  -0.9255  -0.3328
 1JL  C22  C  CR16   0  -0.332  -4.5167  -1.9508  -0.8982
 1JL  C23  C  CR16   0  -0.248  -5.8991  -1.8459  -0.9413
 1JL  C24  C  CR16   0  -0.269  -6.5379  -0.7212  -0.4346
 1JL  C25  C  CR16   0  -0.247  -5.7786   0.2964   0.1265
 1JL  C26  C  CR16   0  -0.328  -4.3946   0.2021   0.1860
 1JL  C27  C  CH3    0  -0.723   4.1909  -2.7156  -2.8698
 1JL  H1   H  HCR6   0   0.276   3.8106   0.8372   0.1056
 1JL  H2   H  HCR6   0   0.264   4.6176  -0.1925  -1.9625
 1JL  H3   H  HCR6   0   0.262   2.5965  -3.8313  -0.9627
 1JL  H4   H  HCR6   0   0.279   1.7819  -2.8164   1.1173
 1JL  H5   H  HNC1   0   0.433   1.8662   1.9999   1.5570
 1JL  H6   H  H      0   0.260  -0.7438   2.7341  -1.9579
 1JL  H7   H  H      0   0.275  -2.3792   0.9024  -2.0216
 1JL  H8   H  H      0   0.283  -0.6115  -0.7739   1.4970
 1JL  H10  H  HCR6   0   0.269  -4.0174  -2.8251  -1.2959
 1JL  H11  H  HCR6   0   0.261  -6.4768  -2.6489  -1.3802
 1JL  H12  H  HCR6   0   0.256  -7.6159  -0.6402  -0.4737
 1JL  H13  H  HCR6   0   0.263  -6.2631   1.1751   0.5316
 1JL  H14  H  HCR6   0   0.280  -3.8211   1.0012   0.6377
 1JL  H15  H  HCH3   0   0.257   5.2326  -3.0196  -2.7491
 1JL  H16  H  HCH3   0   0.250   3.6204  -3.6019  -3.1430
 1JL  H17  H  HCH3   0   0.251   4.1547  -2.0152  -3.7038

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
 1JL  C27  C3   single    1.498  0.020  1.498
 1JL  C23  C24  aromatic  1.389  0.020  1.389
 1JL  C23  C22  aromatic  1.387  0.020  1.387
 1JL  C24  C25  aromatic  1.388  0.020  1.388
 1JL  C22  C21  aromatic  1.390  0.020  1.390
 1JL  C3   C2   aromatic  1.397  0.020  1.397
 1JL  C3   C4   aromatic  1.391  0.020  1.391
 1JL  C25  C26  aromatic  1.389  0.020  1.389
 1JL  C2   C1   aromatic  1.382  0.020  1.382
 1JL  C4   C5   aromatic  1.388  0.020  1.388
 1JL  C21  C26  aromatic  1.390  0.020  1.390
 1JL  C21  O20  single    1.366  0.020  1.366
 1JL  C14  C13  aromatic  1.383  0.020  1.383
 1JL  C14  C15  aromatic  1.389  0.020  1.389
 1JL  C1   C6   aromatic  1.391  0.020  1.391
 1JL  C13  C12  aromatic  1.392  0.020  1.392
 1JL  C5   C6   aromatic  1.385  0.020  1.385
 1JL  O20  C15  single    1.366  0.020  1.366
 1JL  C15  C16  aromatic  1.383  0.020  1.383
 1JL  C6   S7   single    1.769  0.020  1.769
 1JL  C12  C17  single    1.519  0.020  1.519
 1JL  C12  C11  aromatic  1.406  0.020  1.406
 1JL  O19  C17  deloc     1.266  0.020  1.266
 1JL  C17  O18  deloc     1.234  0.020  1.234
 1JL  C16  C11  aromatic  1.394  0.020  1.394
 1JL  C11  N10  single    1.402  0.020  1.402
 1JL  S7   N10  single    1.643  0.020  1.643
 1JL  S7   O9   double    1.455  0.020  1.455
 1JL  S7   O8   double    1.456  0.020  1.456
 1JL  C1   H1   single    0.930  0.020  1.080
 1JL  C2   H2   single    0.930  0.020  1.080
 1JL  C4   H3   single    0.930  0.020  1.080
 1JL  C5   H4   single    0.930  0.020  1.080
 1JL  N10  H5   single    0.890  0.020  1.040
 1JL  C13  H6   single    0.930  0.020  1.080
 1JL  C14  H7   single    0.930  0.020  1.080
 1JL  C16  H8   single    0.930  0.020  1.080
 1JL  C22  H10  single    0.930  0.020  1.080
 1JL  C23  H11  single    0.930  0.020  1.080
 1JL  C24  H12  single    0.930  0.020  1.080
 1JL  C25  H13  single    0.930  0.020  1.080
 1JL  C26  H14  single    0.930  0.020  1.080
 1JL  C27  H15  single    0.970  0.020  1.090
 1JL  C27  H16  single    0.970  0.020  1.090
 1JL  C27  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
 1JL  H1   C1   C6   121.12  3.000
 1JL  H1   C1   C2   119.72  3.000
 1JL  C6   C1   C2   119.16  3.000
 1JL  H2   C2   C3   119.68  3.000
 1JL  H2   C2   C1   119.20  3.000
 1JL  C3   C2   C1   121.12  3.000
 1JL  C27  C3   C4   121.10  3.000
 1JL  C4   C3   C2   118.47  3.000
 1JL  C27  C3   C2   120.43  3.000
 1JL  H3   C4   C5   119.03  3.000
 1JL  H3   C4   C3   119.76  3.000
 1JL  C5   C4   C3   121.20  3.000
 1JL  H4   C5   C6   120.95  3.000
 1JL  H4   C5   C4   119.97  3.000
 1JL  C6   C5   C4   119.08  3.000
 1JL  S7   C6   C5   120.68  3.000
 1JL  S7   C6   C1   118.36  3.000
 1JL  C5   C6   C1   120.96  3.000
 1JL  N10  S7   O9   104.82  3.000
 1JL  O9   S7   O8   118.55  3.000
 1JL  N10  S7   O8   110.08  3.000
 1JL  O8   S7   C6   108.12  3.000
 1JL  O9   S7   C6   109.06  3.000
 1JL  N10  S7   C6   105.44  3.000
 1JL  H5   N10  C11  107.13  3.000
 1JL  H5   N10  S7   114.40  3.000
 1JL  C11  N10  S7   122.54  3.000
 1JL  C16  C11  C12  120.45  3.000
 1JL  C16  C11  N10  121.71  3.000
 1JL  C12  C11  N10  117.81  3.000
 1JL  C17  C12  C13  119.21  3.000
 1JL  C17  C12  C11  122.88  3.000
 1JL  C13  C12  C11  117.90  3.000
 1JL  H6   C13  C14  118.99  3.000
 1JL  H6   C13  C12  118.62  3.000
 1JL  C14  C13  C12  122.39  3.000
 1JL  H7   C14  C15  121.05  3.000
 1JL  H7   C14  C13  120.51  3.000
 1JL  C15  C14  C13  118.43  3.000
 1JL  O20  C15  C16  117.07  3.000
 1JL  C16  C15  C14  121.15  3.000
 1JL  O20  C15  C14  121.74  3.000
 1JL  H8   C16  C15  119.20  3.000
 1JL  H8   C16  C11  121.14  3.000
 1JL  C15  C16  C11  119.66  3.000
 1JL  O19  C17  O18  125.15  3.000
 1JL  O18  C17  C12  117.86  3.000
 1JL  O19  C17  C12  116.99  3.000
 1JL  C21  O20  C15  120.19  3.000
 1JL  C26  C21  C22  120.50  3.000
 1JL  C26  C21  O20  122.84  3.000
 1JL  C22  C21  O20  116.60  3.000
 1JL  H10  C22  C23  120.62  3.000
 1JL  H10  C22  C21  119.79  3.000
 1JL  C23  C22  C21  119.58  3.000
 1JL  H11  C23  C24  120.21  3.000
 1JL  H11  C23  C22  119.24  3.000
 1JL  C24  C23  C22  120.55  3.000
 1JL  H12  C24  C25  120.31  3.000
 1JL  H12  C24  C23  120.39  3.000
 1JL  C25  C24  C23  119.30  3.000
 1JL  H13  C25  C26  119.04  3.000
 1JL  H13  C25  C24  120.11  3.000
 1JL  C26  C25  C24  120.85  3.000
 1JL  H14  C26  C25  119.73  3.000
 1JL  H14  C26  C21  121.05  3.000
 1JL  C25  C26  C21  119.22  3.000
 1JL  H17  C27  H16  108.29  3.000
 1JL  H17  C27  H15  107.18  3.000
 1JL  H16  C27  H15  107.51  3.000
 1JL  H17  C27  C3   111.40  3.000
 1JL  H16  C27  C3   111.66  3.000
 1JL  H15  C27  C3   110.61  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
 1JL  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 1JL  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 1JL  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 1JL  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 1JL  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 1JL  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 1JL  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 1JL  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 1JL  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 1JL  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 1JL  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 1JL  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 1JL  CONST_13  C24  C23  C22  C21    0.00   0.0  0
 1JL  CONST_14  C24  C25  C26  C21    0.00   0.0  0
 1JL  CONST_15  C25  C24  C23  C22    0.00   0.0  0
 1JL  CONST_16  C25  C26  C21  C22    0.00   0.0  0
 1JL  CONST_17  C26  C25  C24  C23    0.00   0.0  0
 1JL  CONST_18  C26  C21  C22  C23    0.00   0.0  0
 1JL  CONST_19  C27  C3   C2   C1   180.00   0.0  0
 1JL  CONST_20  S7   C6   C1   C2   180.00   0.0  0
 1JL  CONST_21  S7   C6   C5   C4   180.00   0.0  0
 1JL  CONST_22  C27  C3   C4   C5   180.00   0.0  0
 1JL  CONST_23  C13  C12  C11  N10  180.00   0.0  0
 1JL  CONST_24  C15  C16  C11  N10  180.00   0.0  0
 1JL  CONST_25  O20  C15  C16  C11  180.00   0.0  0
 1JL  CONST_26  O20  C15  C14  C13  180.00   0.0  0
 1JL  CONST_27  C17  C12  C13  C14  180.00   0.0  0
 1JL  CONST_28  C17  C12  C11  C16  180.00   0.0  0
 1JL  CONST_29  C23  C22  C21  O20  180.00   0.0  0
 1JL  CONST_30  C25  C26  C21  O20  180.00   0.0  0
 1JL  CONST_31  H4   C5   C6   C1   180.00   0.0  0
 1JL  CONST_32  H3   C4   C3   C2   180.00   0.0  0
 1JL  CONST_33  H1   C1   C2   C3   180.00   0.0  0
 1JL  CONST_34  H2   C2   C3   C4   180.00   0.0  0
 1JL  CONST_35  H6   C13  C12  C11  180.00   0.0  0
 1JL  CONST_36  H7   C14  C13  C12  180.00   0.0  0
 1JL  CONST_37  H8   C16  C11  C12  180.00   0.0  0
 1JL  CONST_38  H11  C23  C22  C21  180.00   0.0  0
 1JL  CONST_39  H13  C25  C26  C21  180.00   0.0  0
 1JL  CONST_40  H12  C24  C23  C22  180.00   0.0  0
 1JL  CONST_41  H14  C26  C21  C22  180.00   0.0  0
 1JL  CONST_42  H10  C22  C23  C24  180.00   0.0  0
 1JL  CONST_45  H5   N10  C11  C12    0.00   0.0  0
 1JL  Var_01    C22  C21  O20  C15  153.06  30.0  3
 1JL  Var_02    N10  S7   C6   C1    60.31  30.0  2
 1JL  Var_03    C11  N10  S7   C6    47.43  30.0  3
 1JL  Var_04    O19  C17  C12  C11   -2.35  30.0  2
 1JL  Var_05    H15  C27  C3   C2    78.15  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
 1JL  plan-1  C1   0.020
 1JL  plan-1  C2   0.020
 1JL  plan-1  C3   0.020
 1JL  plan-1  C4   0.020
 1JL  plan-1  C5   0.020
 1JL  plan-1  C6   0.020
 1JL  plan-1  S7   0.020
 1JL  plan-1  C27  0.020
 1JL  plan-1  H1   0.020
 1JL  plan-1  H2   0.020
 1JL  plan-1  H3   0.020
 1JL  plan-1  H4   0.020
 1JL  plan-2  N10  0.020
 1JL  plan-2  C11  0.020
 1JL  plan-2  C12  0.020
 1JL  plan-2  C13  0.020
 1JL  plan-2  C14  0.020
 1JL  plan-2  C15  0.020
 1JL  plan-2  C16  0.020
 1JL  plan-2  C17  0.020
 1JL  plan-2  O20  0.020
 1JL  plan-2  H6   0.020
 1JL  plan-2  H7   0.020
 1JL  plan-2  H8   0.020
 1JL  plan-3  O20  0.020
 1JL  plan-3  C21  0.020
 1JL  plan-3  C22  0.020
 1JL  plan-3  C23  0.020
 1JL  plan-3  C24  0.020
 1JL  plan-3  C25  0.020
 1JL  plan-3  C26  0.020
 1JL  plan-3  H10  0.020
 1JL  plan-3  H11  0.020
 1JL  plan-3  H12  0.020
 1JL  plan-3  H13  0.020
 1JL  plan-3  H14  0.020
 1JL  plan-4  S7   0.020
 1JL  plan-4  N10  0.020
 1JL  plan-4  C11  0.020
 1JL  plan-4  H5   0.020
 1JL  plan-5  C12  0.020
 1JL  plan-5  C17  0.020
 1JL  plan-5  O18  0.020
 1JL  plan-5  O19  0.020

