# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:13:31 2022
#   Inital geometry file: a 121 line input string
#   Ligand name: 2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(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
 B82  B82  '2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]benzoic acid'  ligand  45  27  .  2022-03-15  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B82
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
 B82  S1    S   S      0   1.414  -3.3615  -0.5939  -0.4238
 B82  O26   O   OS     0  -0.647  -3.8153  -0.1010  -1.7133
 B82  O25   O   OS     0  -0.647  -4.1923  -0.4094   0.7550
 B82  N20   N   N      0  -0.585  -3.0097  -2.1682  -0.5771
 B82  C23   C   CH2    0  -0.298  -2.8632  -2.8033  -1.8893
 B82  C24   C   CH3    0  -0.675  -1.4457  -2.7983  -2.4307
 B82  C21   C   CH2    0  -0.326  -2.8610  -2.9988   0.6206
 B82  C22   C   CH3    0  -0.646  -4.1159  -3.7870   0.9476
 B82  C2    C   CR6    0  -0.102  -1.8152   0.2423  -0.0634
 B82  C18   C   CR6    0  -0.138  -1.7798   1.6204   0.1500
 B82  BR    BR  BR     0   0.003  -3.3224   2.6881   0.0555
 B82  C17   C   CR16   0  -0.208  -0.5756   2.2429   0.4358
 B82  C16   C   CR16   0  -0.293   0.5943   1.5025   0.5010
 B82  C4    C   CR6    0  -0.009   0.5762   0.1304   0.2808
 B82  C5    C   C      0   0.538   1.7887  -0.7541   0.3380
 B82  O15   O   O      0  -0.469   1.6476  -1.9631   0.4562
 B82  N6    N   NH1    0  -0.799   2.9631  -0.1086   0.2347
 B82  C7    C   CR6    0   0.355   4.2614  -0.6138   0.2941
 B82  C14   C   CR16   0  -0.319   4.5576  -1.9696   0.4692
 B82  C13   C   CR16   0  -0.250   5.8747  -2.3963   0.5250
 B82  C12   C   CR16   0  -0.260   6.9186  -1.4909   0.4089
 B82  C11   C   CR16   0  -0.282   6.6251  -0.1486   0.2341
 B82  C8    C   CR6    0  -0.233   5.3163   0.3195   0.1715
 B82  C9    C   C      0   0.475   5.1023   1.8167  -0.0257
 B82  O45   O   O      0  -0.604   3.9108   2.2293  -0.1002
 B82  O10   O   OC    -1  -0.553   6.1065   2.5319  -0.1057
 B82  C3    C   CR16   0  -0.259  -0.6418  -0.4855   0.0133
 B82  H23   H   HCH2   0   0.261  -3.2127  -3.8289  -1.7663
 B82  H23A  H   HCH2   0   0.269  -3.5441  -2.3374  -2.5976
 B82  H24   H   HCH3   0   0.229  -0.7470  -3.2804  -1.7453
 B82  H24A  H   HCH3   0   0.251  -1.4144  -3.3504  -3.3702
 B82  H24B  H   HCH3   0   0.234  -1.0921  -1.7858  -2.6276
 B82  H21   H   HCH2   0   0.261  -2.0200  -3.6735   0.4459
 B82  H22   H   HCH3   0   0.234  -4.9477  -3.1204   1.1699
 B82  H22A  H   HCH3   0   0.231  -4.4071  -4.4357   0.1208
 B82  H17   H   HCR6   0   0.298  -0.5374   3.3093   0.6101
 B82  H16   H   HCR6   0   0.275   1.5075   2.0286   0.7439
 B82  HN6   H   HNH1   0   0.454   3.0109   0.9189   0.0650
 B82  H14   H   HCR6   0   0.278   3.7649  -2.6928   0.5587
 B82  H13   H   HCR6   0   0.256   6.0789  -3.4509   0.6598
 B82  H12   H   HCR6   0   0.250   7.9469  -1.8246   0.4546
 B82  H11   H   HCR6   0   0.252   7.4298   0.5678   0.1439
 B82  H3    H   HCR6   0   0.284  -0.6551  -1.5547  -0.1395
 B82  H18   H   HCH2   0   0.266  -2.5745  -2.3763   1.4683
 B82  H19   H   HCH3   0   0.237  -3.9421  -4.4196   1.8180

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
 B82  S1   O26   double    1.453  0.020  1.453
 B82  S1   C2    single    1.794  0.020  1.794
 B82  O25  S1    double    1.454  0.020  1.454
 B82  N20  S1    single    1.620  0.020  1.620
 B82  N20  C21   single    1.465  0.020  1.465
 B82  C23  N20   single    1.465  0.020  1.465
 B82  C23  H23   single    0.970  0.020  1.090
 B82  C23  H23A  single    0.970  0.020  1.090
 B82  C24  C23   single    1.517  0.020  1.517
 B82  C24  H24   single    0.970  0.020  1.090
 B82  C24  H24A  single    0.970  0.020  1.090
 B82  C24  H24B  single    0.970  0.020  1.090
 B82  C21  H21   single    0.970  0.020  1.090
 B82  C22  C21   single    1.518  0.020  1.518
 B82  C22  H22   single    0.970  0.020  1.090
 B82  C22  H22A  single    0.970  0.020  1.090
 B82  C2   C18   aromatic  1.395  0.020  1.395
 B82  C18  C17   aromatic  1.385  0.020  1.385
 B82  C18  BR    single    1.878  0.020  1.878
 B82  C17  H17   single    0.930  0.020  1.080
 B82  C16  C17   aromatic  1.386  0.020  1.386
 B82  C16  H16   single    0.930  0.020  1.080
 B82  C4   C16   aromatic  1.390  0.020  1.390
 B82  C5   C4    single    1.502  0.020  1.502
 B82  C5   N6    single    1.344  0.020  1.344
 B82  O15  C5    double    1.223  0.020  1.223
 B82  N6   HN6   single    0.860  0.020  1.020
 B82  C7   N6    single    1.394  0.020  1.394
 B82  C7   C8    aromatic  1.414  0.020  1.414
 B82  C14  C7    aromatic  1.399  0.020  1.399
 B82  C14  H14   single    0.930  0.020  1.080
 B82  C13  C14   aromatic  1.386  0.020  1.386
 B82  C13  C12   aromatic  1.387  0.020  1.387
 B82  C13  H13   single    0.930  0.020  1.080
 B82  C12  C11   aromatic  1.385  0.020  1.385
 B82  C12  H12   single    0.930  0.020  1.080
 B82  C11  C8    aromatic  1.391  0.020  1.391
 B82  C11  H11   single    0.930  0.020  1.080
 B82  C8   C9    single    1.525  0.020  1.525
 B82  C9   O45   deloc     1.263  0.020  1.263
 B82  C9   O10   deloc     1.235  0.020  1.235
 B82  C3   C2    aromatic  1.383  0.020  1.383
 B82  C3   C4    aromatic  1.391  0.020  1.391
 B82  C3   H3    single    0.930  0.020  1.080
 B82  C21  H18   single    0.970  0.020  1.090
 B82  C22  H19   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
 B82  C2    S1   N20   106.54  3.000
 B82  N20   S1   O25   108.91  3.000
 B82  C2    S1   O25   105.69  3.000
 B82  N20   S1   O26   108.26  3.000
 B82  O25   S1   O26   119.87  3.000
 B82  C2    S1   O26   106.82  3.000
 B82  C21   N20  C23   118.44  3.000
 B82  C23   N20  S1    121.84  3.000
 B82  C21   N20  S1    119.70  3.000
 B82  H23A  C23  H23   106.01  3.000
 B82  H23A  C23  C24   110.56  3.000
 B82  H23   C23  C24   110.04  3.000
 B82  C24   C23  N20   114.30  3.000
 B82  H23A  C23  N20   109.58  3.000
 B82  H23   C23  N20   105.94  3.000
 B82  H24B  C24  H24A  107.77  3.000
 B82  H24B  C24  H24   108.43  3.000
 B82  H24A  C24  H24   107.41  3.000
 B82  H24B  C24  C23   111.74  3.000
 B82  H24A  C24  C23   109.43  3.000
 B82  H24   C24  C23   111.88  3.000
 B82  H18   C21  H21   105.95  3.000
 B82  H18   C21  C22   110.27  3.000
 B82  H21   C21  C22   110.51  3.000
 B82  H18   C21  N20   109.79  3.000
 B82  C22   C21  N20   112.74  3.000
 B82  H21   C21  N20   107.31  3.000
 B82  H19   C22  H22A  107.62  3.000
 B82  H19   C22  H22   108.31  3.000
 B82  H22A  C22  H22   108.36  3.000
 B82  H19   C22  C21   109.97  3.000
 B82  H22A  C22  C21   111.49  3.000
 B82  H22   C22  C21   110.96  3.000
 B82  C3    C2   C18   119.34  3.000
 B82  C3    C2   S1    119.81  3.000
 B82  C18   C2   S1    120.86  3.000
 B82  C17   C18  BR    117.96  3.000
 B82  BR    C18  C2    122.21  3.000
 B82  C17   C18  C2    119.83  3.000
 B82  H17   C17  C16   119.31  3.000
 B82  C16   C17  C18   120.22  3.000
 B82  H17   C17  C18   120.47  3.000
 B82  H16   C16  C4    121.79  3.000
 B82  C4    C16  C17   120.59  3.000
 B82  H16   C16  C17   117.60  3.000
 B82  C3    C4   C5    116.97  3.000
 B82  C3    C4   C16   118.63  3.000
 B82  C5    C4   C16   124.39  3.000
 B82  N6    C5   O15   125.66  3.000
 B82  O15   C5   C4    119.52  3.000
 B82  N6    C5   C4    114.81  3.000
 B82  HN6   N6   C7    108.74  3.000
 B82  C7    N6   C5    129.51  3.000
 B82  HN6   N6   C5    121.73  3.000
 B82  C8    C7   C14   119.52  3.000
 B82  C14   C7   N6    123.62  3.000
 B82  C8    C7   N6    116.86  3.000
 B82  H14   C14  C13   119.32  3.000
 B82  C13   C14  C7    120.32  3.000
 B82  H14   C14  C7    120.36  3.000
 B82  H13   C13  C12   120.30  3.000
 B82  H13   C13  C14   118.96  3.000
 B82  C12   C13  C14   120.74  3.000
 B82  H12   C12  C11   120.37  3.000
 B82  H12   C12  C13   120.70  3.000
 B82  C11   C12  C13   118.93  3.000
 B82  H11   C11  C8    118.25  3.000
 B82  H11   C11  C12   119.67  3.000
 B82  C8    C11  C12   122.08  3.000
 B82  C9    C8   C11   117.91  3.000
 B82  C9    C8   C7    123.68  3.000
 B82  C11   C8   C7    118.41  3.000
 B82  O10   C9   O45   125.02  3.000
 B82  O10   C9   C8    117.55  3.000
 B82  O45   C9   C8    117.43  3.000
 B82  H3    C3   C4    118.45  3.000
 B82  H3    C3   C2    120.17  3.000
 B82  C4    C3   C2    121.38  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
 B82  CONST_01  C16  C17  C18  C2      0.00   0.0  0
 B82  CONST_02  C16  C4   C3   C2      0.00   0.0  0
 B82  CONST_03  C4   C3   C2   C18     0.00   0.0  0
 B82  CONST_04  C4   C16  C17  C18     0.00   0.0  0
 B82  CONST_05  C3   C2   C18  C17     0.00   0.0  0
 B82  CONST_06  C3   C4   C16  C17     0.00   0.0  0
 B82  CONST_07  C12  C11  C8   C7      0.00   0.0  0
 B82  CONST_08  C12  C13  C14  C7      0.00   0.0  0
 B82  CONST_09  C11  C8   C7   C14     0.00   0.0  0
 B82  CONST_10  C11  C12  C13  C14     0.00   0.0  0
 B82  CONST_11  C8   C7   C14  C13     0.00   0.0  0
 B82  CONST_12  C8   C11  C12  C13     0.00   0.0  0
 B82  CONST_13  C17  C18  C2   S1    180.00   0.0  0
 B82  CONST_14  C4   C3   C2   S1    180.00   0.0  0
 B82  CONST_15  C5   C4   C3   C2    180.00   0.0  0
 B82  CONST_16  C3   C2   C18  BR    180.00   0.0  0
 B82  CONST_17  C16  C17  C18  BR    180.00   0.0  0
 B82  CONST_18  C5   C4   C16  C17   180.00   0.0  0
 B82  CONST_19  C11  C8   C7   N6    180.00   0.0  0
 B82  CONST_20  C13  C14  C7   N6    180.00   0.0  0
 B82  CONST_21  C9   C8   C7   C14   180.00   0.0  0
 B82  CONST_22  C9   C8   C11  C12   180.00   0.0  0
 B82  CONST_23  H17  C17  C18  C2    180.00   0.0  0
 B82  CONST_24  H3   C3   C2   C18   180.00   0.0  0
 B82  CONST_25  H16  C16  C17  C18   180.00   0.0  0
 B82  CONST_26  H11  C11  C8   C7    180.00   0.0  0
 B82  CONST_27  H13  C13  C14  C7    180.00   0.0  0
 B82  CONST_28  H12  C12  C13  C14   180.00   0.0  0
 B82  CONST_29  H14  C14  C13  C12   180.00   0.0  0
 B82  CONST_30  C7   N6   C5   C4    180.00   0.0  0
 B82  CONST_31  C8   C7   N6   C5    180.00   0.0  0
 B82  CONST_32  C14  C7   N6   C5      0.00   0.0  0
 B82  CONST_33  HN6  N6   C7   C14   180.00   0.0  0
 B82  CONST_34  C7   N6   C5   O15     0.00   0.0  0
 B82  Var_01    C18  C2   S1   O26    65.58  30.0  2
 B82  Var_02    N6   C5   C4   C16   -18.48  30.0  2
 B82  Var_03    O45  C9   C8   C7     -0.99  30.0  2
 B82  Var_04    C2   S1   N20  C23  -100.29  30.0  3
 B82  Var_05    C22  C21  N20  S1     98.12  30.0  3
 B82  Var_06    C24  C23  N20  S1     91.20  30.0  3
 B82  Var_07    H22  C22  C21  N20   -62.62  30.0  3
 B82  Var_08    H24  C24  C23  N20    57.01  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
 B82  plan-1  S1   0.020
 B82  plan-1  C2   0.020
 B82  plan-1  C18  0.020
 B82  plan-1  BR   0.020
 B82  plan-1  C17  0.020
 B82  plan-1  C16  0.020
 B82  plan-1  C4   0.020
 B82  plan-1  C5   0.020
 B82  plan-1  C3   0.020
 B82  plan-1  H17  0.020
 B82  plan-1  H16  0.020
 B82  plan-1  H3   0.020
 B82  plan-2  N6   0.020
 B82  plan-2  C7   0.020
 B82  plan-2  C14  0.020
 B82  plan-2  C13  0.020
 B82  plan-2  C12  0.020
 B82  plan-2  C11  0.020
 B82  plan-2  C8   0.020
 B82  plan-2  C9   0.020
 B82  plan-2  H14  0.020
 B82  plan-2  H13  0.020
 B82  plan-2  H12  0.020
 B82  plan-2  H11  0.020
 B82  plan-3  C4   0.020
 B82  plan-3  C5   0.020
 B82  plan-3  O15  0.020
 B82  plan-3  N6   0.020
 B82  plan-3  C7   0.020
 B82  plan-3  HN6  0.020
 B82  plan-4  C8   0.020
 B82  plan-4  C9   0.020
 B82  plan-4  O45  0.020
 B82  plan-4  O10  0.020

