# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:07:41 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(NC(=O)Nc2cc(cc(c2O)[N](=O)=O)[S](N)(=O)=O)ccc1F
#
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
 J6V  J6V  3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide  ligand  39  26  .  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_J6V
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
 J6V  C13  C  CR16  0  -0.290  -4.1017  -0.7020   0.9982
 J6V  C15  C  CR6   0   0.504  -6.3498  -0.3552   0.2638
 J6V  C17  C  CR16  0  -0.359  -4.7121   1.2797  -0.2198
 J6V  C16  C  CR6   0  -0.083  -6.0369   0.8696  -0.3061
 J6V  C01  C  CR16  0  -0.320   3.8642   0.0213  -0.1955
 J6V  C02  C  CR6   0   0.212   3.4556   1.3475  -0.0595
 J6V  C03  C  CR6   0   0.303   2.1118   1.6897   0.1324
 J6V  C04  C  CR6   0   0.329   1.1418   0.6530   0.1934
 J6V  C05  C  CR16  0  -0.278   1.5535  -0.6582   0.0742
 J6V  C06  C  CR6   0  -0.209   2.9057  -0.9521  -0.1202
 J6V  N08  N  NH1   0  -0.794  -0.1658   1.0723   0.3743
 J6V  C09  C  C     0   0.745  -1.2992   0.2960   0.3320
 J6V  O11  O  O     0  -0.489  -1.2871  -0.9104   0.1739
 J6V  C12  C  CR6   0   0.365  -3.7413   0.5117   0.4208
 J6V  C14  C  CR16  0  -0.405  -5.4154  -1.1383   0.9078
 J6V  C18  C  CH3   0  -0.717  -7.0758   1.6932  -1.0051
 J6V  F19  F  F     0  -0.315  -7.6209  -0.7922   0.1884
 J6V  S20  S  S     0   1.370   3.3740  -2.6505  -0.2885
 J6V  O21  O  OS    0  -0.660   2.3487  -3.3568  -1.0405
 J6V  O22  O  OS    0  -0.643   4.7447  -2.6805  -0.7786
 J6V  N23  N  NC2   0  -0.886   3.2314  -3.1694   1.2694
 J6V  N24  N  N     0   0.364   4.4640   2.3730  -0.1287
 J6V  O25  O  O     0  -0.349   5.6080   2.0524  -0.3104
 J6V  O26  O  O     0  -0.420   4.1144   3.5373   0.0023
 J6V  H1   H  HCR6  0   0.275  -3.3819  -1.3059   1.5290
 J6V  H2   H  HCR6  0   0.272  -4.4300   2.2260  -0.6674
 J6V  H3   H  HCR6  0   0.321   4.9053  -0.2187  -0.3532
 J6V  H4   H  HCR6  0   0.320   0.8294  -1.4542   0.1272
 J6V  H5   H  HOH1  0   0.498   2.3919   3.5529   0.2175
 J6V  H6   H  HNH1  0   0.427  -0.2851   2.0660   0.5060
 J6V  H7   H  HNH1  0   0.415  -2.3677   2.0328   0.4530
 J6V  H8   H  HCR6  0   0.280  -5.7093  -2.0813   1.3502
 J6V  H9   H  HCH3  0   0.252  -7.9440   1.8741  -0.3711
 J6V  H10  H  HCH3  0   0.251  -6.6693   2.6594  -1.2971
 J6V  H11  H  HCH3  0   0.254  -7.4323   1.1961  -1.9084
 J6V  H12  H  HNC2  0   0.423   3.1293  -4.1787   1.3218
 J6V  H13  H  HNC2  0   0.419   3.9926  -2.8575   1.8638
 J6V  N10  N  NH1   0  -0.787  -2.4384   1.0280   0.4973
 J6V  O07  O  OH1   0  -0.595   1.6489   2.9181   0.2651

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
 J6V  O26  N24  double    1.223  0.020  1.223
 J6V  O07  C03  single    1.319  0.020  1.319
 J6V  N24  O25  double    1.202  0.020  1.202
 J6V  N24  C02  single    1.440  0.020  1.440
 J6V  C03  C02  aromatic  1.400  0.020  1.400
 J6V  C03  C04  aromatic  1.421  0.020  1.421
 J6V  C02  C01  aromatic  1.394  0.020  1.394
 J6V  C04  N08  single    1.385  0.020  1.385
 J6V  C04  C05  aromatic  1.379  0.020  1.379
 J6V  C13  C14  aromatic  1.387  0.020  1.387
 J6V  C13  C12  aromatic  1.392  0.020  1.392
 J6V  C01  C06  aromatic  1.368  0.020  1.368
 J6V  N10  C12  single    1.403  0.020  1.403
 J6V  N10  C09  single    1.364  0.020  1.364
 J6V  N08  C09  single    1.374  0.020  1.374
 J6V  C14  C15  aromatic  1.379  0.020  1.379
 J6V  C12  C17  aromatic  1.394  0.020  1.394
 J6V  C09  O11  double    1.217  0.020  1.217
 J6V  C15  F19  single    1.346  0.020  1.346
 J6V  C15  C16  aromatic  1.387  0.020  1.387
 J6V  C17  C16  aromatic  1.390  0.020  1.390
 J6V  C16  C18  single    1.499  0.020  1.499
 J6V  C05  C06  aromatic  1.397  0.020  1.397
 J6V  C06  S20  single    1.770  0.020  1.770
 J6V  S20  N23  single    1.648  0.020  1.648
 J6V  S20  O22  double    1.456  0.020  1.456
 J6V  S20  O21  double    1.455  0.020  1.455
 J6V  C13  H1   single    0.930  0.020  1.080
 J6V  C17  H2   single    0.930  0.020  1.080
 J6V  C01  H3   single    0.930  0.020  1.080
 J6V  C05  H4   single    0.930  0.020  1.080
 J6V  O07  H5   single    0.850  0.020  0.980
 J6V  N08  H6   single    0.860  0.020  1.020
 J6V  N10  H7   single    0.860  0.020  1.020
 J6V  C14  H8   single    0.930  0.020  1.080
 J6V  C18  H9   single    0.970  0.020  1.090
 J6V  C18  H10  single    0.970  0.020  1.090
 J6V  C18  H11  single    0.970  0.020  1.090
 J6V  N23  H12  single    0.890  0.020  1.040
 J6V  N23  H13  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
 J6V  H1   C13  C14  119.19  3.000
 J6V  H1   C13  C12  121.29  3.000
 J6V  C14  C13  C12  119.52  3.000
 J6V  F19  C15  C14  118.79  3.000
 J6V  F19  C15  C16  118.47  3.000
 J6V  C14  C15  C16  122.74  3.000
 J6V  H2   C17  C12  119.31  3.000
 J6V  H2   C17  C16  118.69  3.000
 J6V  C12  C17  C16  122.00  3.000
 J6V  C18  C16  C17  121.85  3.000
 J6V  C18  C16  C15  121.37  3.000
 J6V  C17  C16  C15  116.76  3.000
 J6V  H3   C01  C06  121.69  3.000
 J6V  H3   C01  C02  120.54  3.000
 J6V  C06  C01  C02  117.77  3.000
 J6V  N24  C02  C03  120.31  3.000
 J6V  C03  C02  C01  121.82  3.000
 J6V  N24  C02  C01  117.87  3.000
 J6V  O07  C03  C04  115.81  3.000
 J6V  C04  C03  C02  118.87  3.000
 J6V  O07  C03  C02  125.32  3.000
 J6V  N08  C04  C05  125.51  3.000
 J6V  C05  C04  C03  119.08  3.000
 J6V  N08  C04  C03  115.41  3.000
 J6V  H4   C05  C06  120.12  3.000
 J6V  H4   C05  C04  119.83  3.000
 J6V  C06  C05  C04  120.05  3.000
 J6V  S20  C06  C05  118.11  3.000
 J6V  S20  C06  C01  119.48  3.000
 J6V  C05  C06  C01  122.41  3.000
 J6V  H6   N08  C09  117.55  3.000
 J6V  H6   N08  C04  115.26  3.000
 J6V  C09  N08  C04  127.12  3.000
 J6V  O11  C09  N10  123.78  3.000
 J6V  O11  C09  N08  123.76  3.000
 J6V  N10  C09  N08  112.45  3.000
 J6V  N10  C12  C17  117.96  3.000
 J6V  C17  C12  C13  119.40  3.000
 J6V  N10  C12  C13  122.59  3.000
 J6V  H8   C14  C15  120.12  3.000
 J6V  H8   C14  C13  120.30  3.000
 J6V  C15  C14  C13  119.57  3.000
 J6V  H11  C18  H10  107.72  3.000
 J6V  H11  C18  H9   107.27  3.000
 J6V  H10  C18  H9   107.84  3.000
 J6V  H11  C18  C16  111.24  3.000
 J6V  H10  C18  C16  110.74  3.000
 J6V  H9   C18  C16  111.84  3.000
 J6V  N23  S20  O22  113.15  3.000
 J6V  O22  S20  O21  118.66  3.000
 J6V  N23  S20  O21  105.95  3.000
 J6V  O21  S20  C06  109.18  3.000
 J6V  O22  S20  C06  107.51  3.000
 J6V  N23  S20  C06  100.91  3.000
 J6V  H13  N23  H12  110.51  3.000
 J6V  H13  N23  S20  113.07  3.000
 J6V  H12  N23  S20  111.73  3.000
 J6V  O26  N24  O25  122.85  3.000
 J6V  O25  N24  C02  118.94  3.000
 J6V  O26  N24  C02  118.22  3.000
 J6V  H7   N10  C12  115.42  3.000
 J6V  H7   N10  C09  118.09  3.000
 J6V  C12  N10  C09  124.84  3.000
 J6V  H5   O07  C03  109.43  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
 J6V  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 J6V  CONST_02  C16  C17  C12  C13    0.00   0.0  0
 J6V  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 J6V  CONST_04  C12  C17  C16  C15    0.00   0.0  0
 J6V  CONST_05  C14  C13  C12  C17    0.00   0.0  0
 J6V  CONST_06  C14  C15  C16  C17    0.00   0.0  0
 J6V  CONST_07  C04  C03  C02  C01    0.00   0.0  0
 J6V  CONST_08  C04  C05  C06  C01    0.00   0.0  0
 J6V  CONST_09  C05  C04  C03  C02    0.00   0.0  0
 J6V  CONST_10  C05  C06  C01  C02    0.00   0.0  0
 J6V  CONST_11  C06  C01  C02  C03    0.00   0.0  0
 J6V  CONST_12  C06  C05  C04  C03    0.00   0.0  0
 J6V  CONST_13  F19  C15  C14  C13  180.00   0.0  0
 J6V  CONST_14  F19  C15  C16  C17  180.00   0.0  0
 J6V  CONST_15  N10  C12  C17  C16  180.00   0.0  0
 J6V  CONST_16  O07  C03  C02  C01  180.00   0.0  0
 J6V  CONST_17  N08  C04  C03  C02  180.00   0.0  0
 J6V  CONST_18  S20  C06  C01  C02  180.00   0.0  0
 J6V  CONST_19  N24  C02  C03  C04  180.00   0.0  0
 J6V  CONST_20  S20  C06  C05  C04  180.00   0.0  0
 J6V  CONST_21  O07  C03  C04  C05  180.00   0.0  0
 J6V  CONST_22  N24  C02  C01  C06  180.00   0.0  0
 J6V  CONST_23  N08  C04  C05  C06  180.00   0.0  0
 J6V  CONST_24  C14  C13  C12  N10  180.00   0.0  0
 J6V  CONST_25  C18  C16  C17  C12  180.00   0.0  0
 J6V  CONST_26  C18  C16  C15  C14  180.00   0.0  0
 J6V  CONST_27  H2   C17  C12  C13  180.00   0.0  0
 J6V  CONST_28  H1   C13  C14  C15  180.00   0.0  0
 J6V  CONST_29  H8   C14  C15  C16  180.00   0.0  0
 J6V  CONST_30  H4   C05  C06  C01  180.00   0.0  0
 J6V  CONST_31  H3   C01  C02  C03  180.00   0.0  0
 J6V  CONST_34  O26  N24  C02  C01  180.00   0.0  0
 J6V  CONST_35  O25  N24  C02  C01    0.00   0.0  0
 J6V  CONST_36  O26  N24  C02  C03    0.00   0.0  0
 J6V  CONST_37  O25  N24  C02  C03  180.00   0.0  0
 J6V  CONST_38  C09  N08  C04  C03  180.00   0.0  0
 J6V  CONST_39  C09  N08  C04  C05    0.00   0.0  0
 J6V  CONST_41  H6   N08  C04  C03    0.00   0.0  0
 J6V  CONST_42  O11  C09  N08  C04    0.00   0.0  0
 J6V  CONST_43  C12  N10  C09  O11    0.00   0.0  0
 J6V  CONST_44  N10  C09  N08  C04  180.00   0.0  0
 J6V  CONST_45  C12  N10  C09  N08  180.00   0.0  0
 J6V  Var_01    N23  S20  C06  C01  106.55  30.0  2
 J6V  Var_02    H9   C18  C16  C15   54.00  30.0  2
 J6V  Var_03    H12  N23  S20  C06  159.07  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
 J6V  plan-1  C13  0.020
 J6V  plan-1  C15  0.020
 J6V  plan-1  C17  0.020
 J6V  plan-1  C16  0.020
 J6V  plan-1  C12  0.020
 J6V  plan-1  C14  0.020
 J6V  plan-1  C18  0.020
 J6V  plan-1  F19  0.020
 J6V  plan-1  H1   0.020
 J6V  plan-1  H2   0.020
 J6V  plan-1  H8   0.020
 J6V  plan-1  N10  0.020
 J6V  plan-2  C01  0.020
 J6V  plan-2  C02  0.020
 J6V  plan-2  C03  0.020
 J6V  plan-2  C04  0.020
 J6V  plan-2  C05  0.020
 J6V  plan-2  C06  0.020
 J6V  plan-2  N08  0.020
 J6V  plan-2  S20  0.020
 J6V  plan-2  N24  0.020
 J6V  plan-2  H3   0.020
 J6V  plan-2  H4   0.020
 J6V  plan-2  O07  0.020
 J6V  plan-3  C04  0.020
 J6V  plan-3  N08  0.020
 J6V  plan-3  C09  0.020
 J6V  plan-3  O11  0.020
 J6V  plan-3  C12  0.020
 J6V  plan-3  H6   0.020
 J6V  plan-3  H7   0.020
 J6V  plan-3  N10  0.020
 J6V  plan-4  C02  0.020
 J6V  plan-4  N24  0.020
 J6V  plan-4  O25  0.020
 J6V  plan-4  O26  0.020

