# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:08:06 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N](=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
 J3V  J3V  4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide  ligand  39  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J3V
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
 J3V  C13  C  CR16  0  -0.302  -3.3718   0.2739   0.1916
 J3V  C15  C  CR6   0  -0.218  -5.6560  -0.5070   0.0585
 J3V  C17  C  CR16  0  -0.341  -3.8601  -1.8957  -0.7244
 J3V  C01  C  CR16  0  -0.306   4.5094   0.2883   0.3046
 J3V  C02  C  CR6   0   0.205   4.1736  -1.0487   0.4998
 J3V  C03  C  CR6   0   0.327   2.8942  -1.5402   0.1917
 J3V  C04  C  CR6   0   0.293   1.9503  -0.6449  -0.3627
 J3V  C05  C  CR16  0  -0.235   2.2967   0.6683  -0.5858
 J3V  C06  C  CR6   0  -0.229   3.5677   1.1260  -0.2353
 J3V  N08  N  NH1   0  -0.779   0.6864  -1.1438  -0.6703
 J3V  C09  C  C     0   0.743  -0.4746  -0.5099  -0.2968
 J3V  O11  O  O     0  -0.482  -0.4880   0.5667   0.2659
 J3V  C12  C  CR6   0   0.391  -2.9205  -0.9196  -0.3775
 J3V  C14  C  CR16  0  -0.264  -4.7268   0.4652   0.4049
 J3V  C16  C  CR16  0  -0.263  -5.2083  -1.6947  -0.5093
 J3V  S18  S  S     0   1.371   3.9582   2.8306  -0.5020
 J3V  O19  O  OS    0  -0.658   2.7859   3.6379  -0.2046
 J3V  O20  O  OS    0  -0.642   5.1994   3.1086   0.2055
 J3V  N21  N  NC2   0  -0.885   4.1236   2.8599  -2.1416
 J3V  N22  N  N     0   0.365   5.1760  -1.9204   1.0555
 J3V  O23  O  O     0  -0.350   6.2548  -1.4680   1.3311
 J3V  O24  O  O     0  -0.419   4.8868  -3.0962   1.2227
 J3V  C25  C  CT    0   1.051  -7.1048  -0.2986   0.3458
 J3V  F26  F  F     0  -0.317  -7.4244  -0.6553   1.6020
 J3V  F27  F  F     0  -0.310  -7.4706   0.9834   0.2146
 J3V  F28  F  F     0  -0.308  -7.8932  -1.0166  -0.4636
 J3V  H1   H  HCR6  0   0.290  -2.6855   1.0566   0.4660
 J3V  H2   H  HCR6  0   0.282  -3.5294  -2.8272  -1.1672
 J3V  H3   H  HCR6  0   0.323   5.4930   0.6481   0.5701
 J3V  H4   H  HCR6  0   0.308   1.5843   1.3387  -1.0443
 J3V  H5   H  HOH1  0   0.495   3.2291  -3.3104   0.7321
 J3V  H6   H  HNH1  0   0.419   0.6381  -2.1049  -0.9759
 J3V  H7   H  HNH1  0   0.421  -1.4454  -2.1031  -1.1100
 J3V  H8   H  HCR6  0   0.275  -5.0437   1.4004   0.8475
 J3V  H9   H  HCR6  0   0.275  -5.8991  -2.4776  -0.7914
 J3V  H10  H  HNC2  0   0.424   4.0187   3.7996  -2.5129
 J3V  H11  H  HNC2  0   0.419   4.9938   2.4464  -2.4607
 J3V  N10  N  NH1   0  -0.788  -1.5899  -1.2217  -0.6406
 J3V  O07  O  OH1   0  -0.580   2.4905  -2.7809   0.3702

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
 J3V  O24  N22  double    1.222  0.020  1.222
 J3V  O07  C03  single    1.317  0.020  1.317
 J3V  N22  O23  double    1.202  0.020  1.202
 J3V  N22  C02  single    1.440  0.020  1.440
 J3V  C03  C02  aromatic  1.405  0.020  1.405
 J3V  C03  C04  aromatic  1.414  0.020  1.414
 J3V  C02  C01  aromatic  1.392  0.020  1.392
 J3V  C13  C14  aromatic  1.385  0.020  1.385
 J3V  C13  C12  aromatic  1.397  0.020  1.397
 J3V  N08  C04  single    1.393  0.020  1.393
 J3V  N08  C09  single    1.374  0.020  1.374
 J3V  N10  C12  single    1.390  0.020  1.390
 J3V  N10  C09  single    1.367  0.020  1.367
 J3V  C14  C15  aromatic  1.389  0.020  1.389
 J3V  C04  C05  aromatic  1.376  0.020  1.376
 J3V  C12  C17  aromatic  1.399  0.020  1.399
 J3V  C09  O11  double    1.215  0.020  1.215
 J3V  F27  C25  single    1.340  0.020  1.340
 J3V  C01  C06  aromatic  1.371  0.020  1.371
 J3V  C15  C25  single    1.492  0.020  1.492
 J3V  C15  C16  aromatic  1.390  0.020  1.390
 J3V  C05  C06  aromatic  1.396  0.020  1.396
 J3V  C25  F26  single    1.344  0.020  1.344
 J3V  C25  F28  single    1.339  0.020  1.339
 J3V  C17  C16  aromatic  1.380  0.020  1.380
 J3V  C06  S18  single    1.769  0.020  1.769
 J3V  N21  S18  single    1.648  0.020  1.648
 J3V  S18  O19  double    1.454  0.020  1.454
 J3V  S18  O20  double    1.456  0.020  1.456
 J3V  C13  H1   single    0.930  0.020  1.080
 J3V  C17  H2   single    0.930  0.020  1.080
 J3V  C01  H3   single    0.930  0.020  1.080
 J3V  C05  H4   single    0.930  0.020  1.080
 J3V  O07  H5   single    0.850  0.020  0.980
 J3V  N08  H6   single    0.860  0.020  1.020
 J3V  N10  H7   single    0.860  0.020  1.020
 J3V  C14  H8   single    0.930  0.020  1.080
 J3V  C16  H9   single    0.930  0.020  1.080
 J3V  N21  H10  single    0.890  0.020  1.040
 J3V  N21  H11  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
 J3V  H1   C13  C14  118.95  3.000
 J3V  H1   C13  C12  121.26  3.000
 J3V  C14  C13  C12  119.79  3.000
 J3V  C25  C15  C16  120.71  3.000
 J3V  C16  C15  C14  118.98  3.000
 J3V  C25  C15  C14  120.27  3.000
 J3V  H2   C17  C16  119.16  3.000
 J3V  H2   C17  C12  119.77  3.000
 J3V  C16  C17  C12  121.07  3.000
 J3V  H3   C01  C06  121.23  3.000
 J3V  H3   C01  C02  120.32  3.000
 J3V  C06  C01  C02  118.44  3.000
 J3V  N22  C02  C03  120.45  3.000
 J3V  C03  C02  C01  121.66  3.000
 J3V  N22  C02  C01  117.88  3.000
 J3V  O07  C03  C04  116.42  3.000
 J3V  C04  C03  C02  118.19  3.000
 J3V  O07  C03  C02  125.38  3.000
 J3V  N08  C04  C05  122.29  3.000
 J3V  C05  C04  C03  119.97  3.000
 J3V  N08  C04  C03  117.73  3.000
 J3V  H4   C05  C06  120.24  3.000
 J3V  H4   C05  C04  119.67  3.000
 J3V  C06  C05  C04  120.09  3.000
 J3V  S18  C06  C05  118.63  3.000
 J3V  S18  C06  C01  119.77  3.000
 J3V  C05  C06  C01  121.60  3.000
 J3V  H6   N08  C09  118.75  3.000
 J3V  H6   N08  C04  116.81  3.000
 J3V  C09  N08  C04  122.76  3.000
 J3V  O11  C09  N10  124.67  3.000
 J3V  O11  C09  N08  122.95  3.000
 J3V  N10  C09  N08  112.37  3.000
 J3V  N10  C12  C17  116.40  3.000
 J3V  C17  C12  C13  118.70  3.000
 J3V  N10  C12  C13  124.90  3.000
 J3V  H8   C14  C15  120.74  3.000
 J3V  H8   C14  C13  117.96  3.000
 J3V  C15  C14  C13  121.30  3.000
 J3V  H9   C16  C17  118.55  3.000
 J3V  H9   C16  C15  121.28  3.000
 J3V  C17  C16  C15  120.17  3.000
 J3V  N21  S18  O20  113.24  3.000
 J3V  O20  S18  O19  118.81  3.000
 J3V  N21  S18  O19  105.93  3.000
 J3V  O20  S18  C06  107.40  3.000
 J3V  O19  S18  C06  109.04  3.000
 J3V  N21  S18  C06  100.91  3.000
 J3V  H11  N21  H10  110.52  3.000
 J3V  H11  N21  S18  113.05  3.000
 J3V  H10  N21  S18  111.70  3.000
 J3V  O24  N22  O23  122.89  3.000
 J3V  O23  N22  C02  119.04  3.000
 J3V  O24  N22  C02  118.06  3.000
 J3V  F28  C25  F27  107.05  3.000
 J3V  F28  C25  F26  106.42  3.000
 J3V  F27  C25  F26  106.29  3.000
 J3V  F28  C25  C15  112.37  3.000
 J3V  F26  C25  C15  111.95  3.000
 J3V  F27  C25  C15  112.33  3.000
 J3V  H7   N10  C12  114.53  3.000
 J3V  H7   N10  C09  117.06  3.000
 J3V  C12  N10  C09  128.35  3.000
 J3V  H5   O07  C03  109.19  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
 J3V  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 J3V  CONST_02  C16  C17  C12  C13    0.00   0.0  0
 J3V  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 J3V  CONST_04  C12  C17  C16  C15    0.00   0.0  0
 J3V  CONST_05  C14  C13  C12  C17    0.00   0.0  0
 J3V  CONST_06  C14  C15  C16  C17    0.00   0.0  0
 J3V  CONST_07  C04  C03  C02  C01    0.00   0.0  0
 J3V  CONST_08  C04  C05  C06  C01    0.00   0.0  0
 J3V  CONST_09  C05  C04  C03  C02    0.00   0.0  0
 J3V  CONST_10  C05  C06  C01  C02    0.00   0.0  0
 J3V  CONST_11  C06  C01  C02  C03    0.00   0.0  0
 J3V  CONST_12  C06  C05  C04  C03    0.00   0.0  0
 J3V  CONST_13  C25  C15  C14  C13  180.00   0.0  0
 J3V  CONST_14  C25  C15  C16  C17  180.00   0.0  0
 J3V  CONST_15  O07  C03  C02  C01  180.00   0.0  0
 J3V  CONST_16  N08  C04  C03  C02  180.00   0.0  0
 J3V  CONST_17  S18  C06  C01  C02  180.00   0.0  0
 J3V  CONST_18  N22  C02  C03  C04  180.00   0.0  0
 J3V  CONST_19  S18  C06  C05  C04  180.00   0.0  0
 J3V  CONST_20  O07  C03  C04  C05  180.00   0.0  0
 J3V  CONST_21  N22  C02  C01  C06  180.00   0.0  0
 J3V  CONST_22  N08  C04  C05  C06  180.00   0.0  0
 J3V  CONST_23  C14  C13  C12  N10  180.00   0.0  0
 J3V  CONST_24  C16  C17  C12  N10  180.00   0.0  0
 J3V  CONST_25  H2   C17  C12  C13  180.00   0.0  0
 J3V  CONST_26  H1   C13  C14  C15  180.00   0.0  0
 J3V  CONST_27  H4   C05  C06  C01  180.00   0.0  0
 J3V  CONST_28  H3   C01  C02  C03  180.00   0.0  0
 J3V  CONST_29  H8   C14  C13  C12  180.00   0.0  0
 J3V  CONST_30  H9   C16  C17  C12  180.00   0.0  0
 J3V  CONST_31  C09  N10  C12  C13    0.00   0.0  0
 J3V  CONST_32  C09  N10  C12  C17  180.00   0.0  0
 J3V  CONST_33  O24  N22  C02  C01  180.00   0.0  0
 J3V  CONST_34  O23  N22  C02  C01    0.00   0.0  0
 J3V  CONST_35  O24  N22  C02  C03    0.00   0.0  0
 J3V  CONST_36  O23  N22  C02  C03  180.00   0.0  0
 J3V  CONST_39  H7   N10  C12  C13  180.00   0.0  0
 J3V  CONST_41  O11  C09  N08  C04    0.00   0.0  0
 J3V  CONST_42  C12  N10  C09  O11    0.00   0.0  0
 J3V  CONST_43  N10  C09  N08  C04  180.00   0.0  0
 J3V  CONST_44  C12  N10  C09  N08  180.00   0.0  0
 J3V  Var_01    N21  S18  C06  C01  106.33  30.0  2
 J3V  Var_02    F27  C25  C15  C14   35.00  30.0  2
 J3V  Var_03    H10  N21  S18  C06  159.35  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
 J3V  plan-1  C13  0.020
 J3V  plan-1  C15  0.020
 J3V  plan-1  C17  0.020
 J3V  plan-1  C12  0.020
 J3V  plan-1  C14  0.020
 J3V  plan-1  C16  0.020
 J3V  plan-1  C25  0.020
 J3V  plan-1  H1   0.020
 J3V  plan-1  H2   0.020
 J3V  plan-1  H8   0.020
 J3V  plan-1  H9   0.020
 J3V  plan-1  N10  0.020
 J3V  plan-2  C01  0.020
 J3V  plan-2  C02  0.020
 J3V  plan-2  C03  0.020
 J3V  plan-2  C04  0.020
 J3V  plan-2  C05  0.020
 J3V  plan-2  C06  0.020
 J3V  plan-2  N08  0.020
 J3V  plan-2  S18  0.020
 J3V  plan-2  N22  0.020
 J3V  plan-2  H3   0.020
 J3V  plan-2  H4   0.020
 J3V  plan-2  O07  0.020
 J3V  plan-3  C04  0.020
 J3V  plan-3  N08  0.020
 J3V  plan-3  C09  0.020
 J3V  plan-3  O11  0.020
 J3V  plan-3  C12  0.020
 J3V  plan-3  H6   0.020
 J3V  plan-3  H7   0.020
 J3V  plan-3  N10  0.020
 J3V  plan-4  C02  0.020
 J3V  plan-4  N22  0.020
 J3V  plan-4  O23  0.020
 J3V  plan-4  O24  0.020

