# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:38:07 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1[S](=O)(=O)Nc2ccc(Br)cc2)C(=O)Nc3ccccc3C(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
 5KR  5KR  '2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid'  ligand  47  30  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5KR
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
 5KR  C10  C   CR6   0  -0.042   1.4123   1.1030  -0.2431
 5KR  C13  C   CR6   0   0.172  -0.5303   2.5612  -1.7022
 5KR  C17  C   CR16  0  -0.290   0.6333   2.0873  -2.3000
 5KR  C20  C   CR6   0  -0.122  -4.9443  -1.6893   0.5594
 5KR  C22  C   CR16  0  -0.262   7.0884  -1.0173   0.3826
 5KR  C24  C   CR16  0  -0.307  -5.2734   0.6451   0.1467
 5KR  C26  C   CR16  0  -0.225  -3.5714  -1.5200   0.4665
 5KR  C28  C   CH3   0  -0.755  -1.5175   3.3253  -2.5297
 5KR  C02  C   CR6   0  -0.255  -0.6980   2.2599  -0.3427
 5KR  C03  C   CR6   0  -0.190   5.9699  -0.3357  -0.1051
 5KR  C04  C   C     0   0.554   2.3727   0.3172   0.5937
 5KR  N05  N   NH1   0  -0.798   3.6430   0.2763   0.1162
 5KR  N06  N   NC1   0  -0.863  -3.4041   2.1089  -0.2534
 5KR  C07  C   CR6   0   0.392   4.7491  -0.4052   0.6107
 5KR  C08  C   CR16  0  -0.243   0.2487   1.5474   0.3742
 5KR  O11  O   OS    0  -0.624  -2.0508   2.2534   1.8964
 5KR  O12  O   OS    0  -0.641  -2.2971   4.2358   0.3771
 5KR  O14  O   O     0  -0.449   1.9978  -0.2155   1.6220
 5KR  O15  O   OH1   0  -0.581   7.2787   0.3323  -1.9308
 5KR  C16  C   CR16  0  -0.261   1.5879   1.3727  -1.5958
 5KR  C18  C   CR6   0   0.387  -3.8977   0.8291   0.0463
 5KR  O19  O   O     0  -0.468   5.2092   1.1205  -1.8447
 5KR  C23  C   CR16  0  -0.288  -3.0502  -0.2642   0.1986
 5KR  C25  C   CR16  0  -0.221  -5.8012  -0.6121   0.3916
 5KR  C27  C   CR16  0  -0.315   4.7058  -1.1619   1.7860
 5KR  C29  C   CR16  0  -0.253   7.0314  -1.7595   1.5446
 5KR  C30  C   CR16  0  -0.233   5.8319  -1.8255   2.2387
 5KR  H1   H   HCR6  0   0.278   0.7948   2.2814  -3.3523
 5KR  H2   H   HCR6  0   0.277   8.0231  -0.9649  -0.1563
 5KR  H3   H   HCR6  0   0.286  -5.9432   1.4883   0.0348
 5KR  H4   H   HCR6  0   0.286  -2.8950  -2.3552   0.5863
 5KR  H5   H   HCH3  0   0.267  -1.7613   4.2898  -2.0891
 5KR  H6   H   HCH3  0   0.265  -1.1139   3.5015  -3.5239
 5KR  H7   H   HCH3  0   0.269  -2.4501   2.7718  -2.6422
 5KR  H8   H   HNH1  0   0.450   3.8589   0.8255  -0.7101
 5KR  H9   H   HNC1  0   0.434  -4.0923   2.7954  -0.5407
 5KR  H10  H   HCR6  0   0.295   0.0887   1.3263   1.4204
 5KR  H11  H   HOH1  0   0.494   7.3029   0.8641  -2.7406
 5KR  H12  H   HCR6  0   0.267   2.4520   1.0141  -2.1400
 5KR  H13  H   HCR6  0   0.285  -1.9788  -0.1649   0.0939
 5KR  H14  H   HCR6  0   0.286  -6.8738  -0.7322   0.4601
 5KR  H15  H   HCR6  0   0.295   3.7932  -1.2313   2.3518
 5KR  H16  H   HCR6  0   0.267   7.9087  -2.2798   1.9024
 5KR  H17  H   HCR6  0   0.272   5.7645  -2.4015   3.1523
 5KR  S01  S   S     0   1.363  -2.1323   2.8046   0.5557
 5KR  C09  C   C     0   0.589   6.0941   0.4393  -1.3594
 5KR  BR1  BR  BR    0  -0.044  -5.6535  -3.4023   0.9112

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
 5KR  O19  C09  double    1.218  0.020  1.218
 5KR  C09  O15  single    1.320  0.020  1.320
 5KR  C09  C03  single    1.480  0.020  1.480
 5KR  BR1  C20  single    1.887  0.020  1.887
 5KR  C22  C03  aromatic  1.398  0.020  1.398
 5KR  C22  C29  aromatic  1.380  0.020  1.380
 5KR  C03  C07  aromatic  1.417  0.020  1.417
 5KR  C29  C30  aromatic  1.387  0.020  1.387
 5KR  C20  C25  aromatic  1.387  0.020  1.387
 5KR  C20  C26  aromatic  1.386  0.020  1.386
 5KR  C07  N05  single    1.390  0.020  1.390
 5KR  C07  C27  aromatic  1.399  0.020  1.399
 5KR  C30  C27  aromatic  1.383  0.020  1.383
 5KR  C25  C24  aromatic  1.385  0.020  1.385
 5KR  N05  C04  single    1.358  0.020  1.358
 5KR  C26  C23  aromatic  1.386  0.020  1.386
 5KR  C16  C17  aromatic  1.385  0.020  1.385
 5KR  C16  C10  aromatic  1.390  0.020  1.390
 5KR  C04  C10  single    1.497  0.020  1.497
 5KR  C04  O14  double    1.217  0.020  1.217
 5KR  C17  C13  aromatic  1.391  0.020  1.391
 5KR  C24  C18  aromatic  1.392  0.020  1.392
 5KR  C10  C08  aromatic  1.390  0.020  1.390
 5KR  C23  C18  aromatic  1.392  0.020  1.392
 5KR  C13  C28  single    1.498  0.020  1.498
 5KR  C13  C02  aromatic  1.403  0.020  1.403
 5KR  C18  N06  single    1.404  0.020  1.404
 5KR  C08  C02  aromatic  1.385  0.020  1.385
 5KR  C02  S01  single    1.778  0.020  1.778
 5KR  N06  S01  single    1.660  0.020  1.660
 5KR  S01  O12  double    1.452  0.020  1.452
 5KR  S01  O11  double    1.452  0.020  1.452
 5KR  C17  H1   single    0.930  0.020  1.080
 5KR  C22  H2   single    0.930  0.020  1.080
 5KR  C24  H3   single    0.930  0.020  1.080
 5KR  C26  H4   single    0.930  0.020  1.080
 5KR  C28  H5   single    0.970  0.020  1.090
 5KR  C28  H6   single    0.970  0.020  1.090
 5KR  C28  H7   single    0.970  0.020  1.090
 5KR  N05  H8   single    0.860  0.020  1.020
 5KR  N06  H9   single    0.890  0.020  1.040
 5KR  C08  H10  single    0.930  0.020  1.080
 5KR  O15  H11  single    0.850  0.020  0.980
 5KR  C16  H12  single    0.930  0.020  1.080
 5KR  C23  H13  single    0.930  0.020  1.080
 5KR  C25  H14  single    0.930  0.020  1.080
 5KR  C27  H15  single    0.930  0.020  1.080
 5KR  C29  H16  single    0.930  0.020  1.080
 5KR  C30  H17  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
 5KR  C16  C10  C08  118.41  3.000
 5KR  C08  C10  C04  117.17  3.000
 5KR  C16  C10  C04  124.38  3.000
 5KR  C02  C13  C28  124.49  3.000
 5KR  C02  C13  C17  116.31  3.000
 5KR  C28  C13  C17  119.19  3.000
 5KR  H1   C17  C16  118.95  3.000
 5KR  H1   C17  C13  118.78  3.000
 5KR  C16  C17  C13  122.26  3.000
 5KR  C25  C20  BR1  119.70  3.000
 5KR  C25  C20  C26  120.59  3.000
 5KR  BR1  C20  C26  119.70  3.000
 5KR  H2   C22  C29  118.81  3.000
 5KR  H2   C22  C03  119.65  3.000
 5KR  C29  C22  C03  121.53  3.000
 5KR  H3   C24  C25  119.30  3.000
 5KR  H3   C24  C18  120.08  3.000
 5KR  C25  C24  C18  120.62  3.000
 5KR  H4   C26  C23  119.08  3.000
 5KR  H4   C26  C20  121.18  3.000
 5KR  C23  C26  C20  119.74  3.000
 5KR  H7   C28  H6   107.78  3.000
 5KR  H7   C28  H5   107.47  3.000
 5KR  H6   C28  H5   108.05  3.000
 5KR  H7   C28  C13  111.21  3.000
 5KR  H6   C28  C13  110.06  3.000
 5KR  H5   C28  C13  112.10  3.000
 5KR  C08  C02  S01  116.58  3.000
 5KR  S01  C02  C13  121.37  3.000
 5KR  C08  C02  C13  122.05  3.000
 5KR  C09  C03  C07  121.76  3.000
 5KR  C07  C03  C22  119.30  3.000
 5KR  C09  C03  C22  118.95  3.000
 5KR  O14  C04  N05  124.89  3.000
 5KR  O14  C04  C10  120.30  3.000
 5KR  N05  C04  C10  114.81  3.000
 5KR  H8   N05  C07  112.67  3.000
 5KR  H8   N05  C04  117.96  3.000
 5KR  C07  N05  C04  129.36  3.000
 5KR  H9   N06  C18  116.05  3.000
 5KR  H9   N06  S01  112.00  3.000
 5KR  C18  N06  S01  123.17  3.000
 5KR  C27  C07  N05  122.66  3.000
 5KR  C27  C07  C03  118.54  3.000
 5KR  N05  C07  C03  118.80  3.000
 5KR  H10  C08  C02  120.33  3.000
 5KR  H10  C08  C10  119.22  3.000
 5KR  C02  C08  C10  120.45  3.000
 5KR  H11  O15  C09  109.86  3.000
 5KR  H12  C16  C17  117.75  3.000
 5KR  H12  C16  C10  121.72  3.000
 5KR  C17  C16  C10  120.51  3.000
 5KR  C23  C18  N06  121.69  3.000
 5KR  N06  C18  C24  118.91  3.000
 5KR  C23  C18  C24  119.36  3.000
 5KR  H13  C23  C18  121.39  3.000
 5KR  H13  C23  C26  118.34  3.000
 5KR  C18  C23  C26  120.27  3.000
 5KR  H14  C25  C24  119.33  3.000
 5KR  H14  C25  C20  121.26  3.000
 5KR  C24  C25  C20  119.41  3.000
 5KR  H15  C27  C30  119.17  3.000
 5KR  H15  C27  C07  120.20  3.000
 5KR  C30  C27  C07  120.62  3.000
 5KR  H16  C29  C30  120.88  3.000
 5KR  H16  C29  C22  120.27  3.000
 5KR  C30  C29  C22  118.85  3.000
 5KR  H17  C30  C29  120.10  3.000
 5KR  H17  C30  C27  118.75  3.000
 5KR  C29  C30  C27  121.15  3.000
 5KR  O12  S01  O11  119.62  3.000
 5KR  O11  S01  N06  109.51  3.000
 5KR  O12  S01  N06  105.43  3.000
 5KR  O11  S01  C02  107.76  3.000
 5KR  O12  S01  C02  109.36  3.000
 5KR  N06  S01  C02  104.09  3.000
 5KR  O19  C09  O15  121.69  3.000
 5KR  O15  C09  C03  113.58  3.000
 5KR  O19  C09  C03  124.74  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
 5KR  CONST_01  C13  C17  C16  C10     0.00   0.0  0
 5KR  CONST_02  C13  C02  C08  C10     0.00   0.0  0
 5KR  CONST_03  C08  C10  C16  C17     0.00   0.0  0
 5KR  CONST_04  C08  C02  C13  C17     0.00   0.0  0
 5KR  CONST_05  C18  C24  C25  C20     0.00   0.0  0
 5KR  CONST_06  C18  C23  C26  C20     0.00   0.0  0
 5KR  CONST_07  C27  C07  C03  C22     0.00   0.0  0
 5KR  CONST_08  C27  C30  C29  C22     0.00   0.0  0
 5KR  CONST_09  C26  C20  C25  C24     0.00   0.0  0
 5KR  CONST_10  C26  C23  C18  C24     0.00   0.0  0
 5KR  CONST_11  C16  C17  C13  C02     0.00   0.0  0
 5KR  CONST_12  C16  C10  C08  C02     0.00   0.0  0
 5KR  CONST_13  C30  C29  C22  C03     0.00   0.0  0
 5KR  CONST_14  C30  C27  C07  C03     0.00   0.0  0
 5KR  CONST_15  C29  C22  C03  C07     0.00   0.0  0
 5KR  CONST_16  C29  C30  C27  C07     0.00   0.0  0
 5KR  CONST_17  C25  C20  C26  C23     0.00   0.0  0
 5KR  CONST_18  C25  C24  C18  C23     0.00   0.0  0
 5KR  CONST_19  S01  C02  C08  C10   180.00   0.0  0
 5KR  CONST_20  C04  C10  C16  C17   180.00   0.0  0
 5KR  CONST_21  S01  C02  C13  C17   180.00   0.0  0
 5KR  CONST_22  N05  C07  C03  C22   180.00   0.0  0
 5KR  CONST_23  BR1  C20  C25  C24   180.00   0.0  0
 5KR  CONST_24  N06  C18  C23  C26   180.00   0.0  0
 5KR  CONST_25  C16  C17  C13  C28   180.00   0.0  0
 5KR  CONST_26  C08  C02  C13  C28   180.00   0.0  0
 5KR  CONST_27  C04  C10  C08  C02   180.00   0.0  0
 5KR  CONST_28  C30  C27  C07  N05   180.00   0.0  0
 5KR  CONST_29  C25  C24  C18  N06   180.00   0.0  0
 5KR  CONST_30  C29  C22  C03  C09   180.00   0.0  0
 5KR  CONST_31  C27  C07  C03  C09   180.00   0.0  0
 5KR  CONST_32  C23  C26  C20  BR1   180.00   0.0  0
 5KR  CONST_33  H1   C17  C16  C10   180.00   0.0  0
 5KR  CONST_34  H12  C16  C17  C13   180.00   0.0  0
 5KR  CONST_35  H10  C08  C02  C13   180.00   0.0  0
 5KR  CONST_36  H3   C24  C25  C20   180.00   0.0  0
 5KR  CONST_37  H13  C23  C26  C20   180.00   0.0  0
 5KR  CONST_38  H17  C30  C29  C22   180.00   0.0  0
 5KR  CONST_39  H14  C25  C20  C26   180.00   0.0  0
 5KR  CONST_40  H16  C29  C22  C03   180.00   0.0  0
 5KR  CONST_41  H15  C27  C07  C03   180.00   0.0  0
 5KR  CONST_42  H2   C22  C03  C07   180.00   0.0  0
 5KR  CONST_43  H4   C26  C23  C18   180.00   0.0  0
 5KR  CONST_44  C07  N05  C04  C10   180.00   0.0  0
 5KR  CONST_47  C04  N05  C07  C03   180.00   0.0  0
 5KR  CONST_48  C27  C07  N05  C04     0.00   0.0  0
 5KR  CONST_49  H9   N06  C18  C24     0.00   0.0  0
 5KR  CONST_50  H8   N05  C07  C03     0.00   0.0  0
 5KR  CONST_51  O14  C04  N05  C07     0.00   0.0  0
 5KR  CONST_52  H11  O15  C09  C03   180.00   0.0  0
 5KR  Var_01    N06  S01  C02  C13    59.73  30.0  2
 5KR  Var_02    O19  C09  C03  C22  -176.42  30.0  2
 5KR  Var_03    C18  N06  S01  C02    88.52  30.0  2
 5KR  Var_04    C16  C10  C04  N05    22.64  30.0  2
 5KR  Var_05    H5   C28  C13  C17  -126.38  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
 5KR  plan-1  C20  0.020
 5KR  plan-1  C24  0.020
 5KR  plan-1  C26  0.020
 5KR  plan-1  N06  0.020
 5KR  plan-1  C18  0.020
 5KR  plan-1  C23  0.020
 5KR  plan-1  C25  0.020
 5KR  plan-1  H3   0.020
 5KR  plan-1  H4   0.020
 5KR  plan-1  H13  0.020
 5KR  plan-1  H14  0.020
 5KR  plan-1  BR1  0.020
 5KR  plan-2  C22  0.020
 5KR  plan-2  C03  0.020
 5KR  plan-2  N05  0.020
 5KR  plan-2  C07  0.020
 5KR  plan-2  C27  0.020
 5KR  plan-2  C29  0.020
 5KR  plan-2  C30  0.020
 5KR  plan-2  H2   0.020
 5KR  plan-2  H15  0.020
 5KR  plan-2  H16  0.020
 5KR  plan-2  H17  0.020
 5KR  plan-2  C09  0.020
 5KR  plan-3  C10  0.020
 5KR  plan-3  C13  0.020
 5KR  plan-3  C17  0.020
 5KR  plan-3  C28  0.020
 5KR  plan-3  C02  0.020
 5KR  plan-3  C04  0.020
 5KR  plan-3  C08  0.020
 5KR  plan-3  C16  0.020
 5KR  plan-3  H1   0.020
 5KR  plan-3  H10  0.020
 5KR  plan-3  H12  0.020
 5KR  plan-3  S01  0.020
 5KR  plan-4  C10  0.020
 5KR  plan-4  C04  0.020
 5KR  plan-4  N05  0.020
 5KR  plan-4  C07  0.020
 5KR  plan-4  O14  0.020
 5KR  plan-4  H8   0.020
 5KR  plan-5  N06  0.020
 5KR  plan-5  C18  0.020
 5KR  plan-5  H9   0.020
 5KR  plan-5  S01  0.020
 5KR  plan-6  C03  0.020
 5KR  plan-6  O15  0.020
 5KR  plan-6  O19  0.020
 5KR  plan-6  H11  0.020
 5KR  plan-6  C09  0.020

