# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 06:30:51 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: 4-bromanyl-~{N}-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(NC(=O)c2ccc(Br)c(c2)[S](=O)(=O)NCc3ccccc3)cc1
#
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
 J46  J46  "4-bromanyl-N-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide"
  ligand  44  28  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J46
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
 J46  C10  C   CR16  0  -0.277  193.0870  164.5047  226.3171
 J46  C13  C   CR16  0  -0.230  194.0514  164.7574  225.3547
 J46  C15  C   CR16  0  -0.264  194.6556  163.7037  224.6771
 J46  C17  C   CR16  0  -0.342  197.2921  159.6812  225.2868
 J46  C20  C   CR6   0  -0.127  198.6845  159.1672  223.4138
 J46  BR1  BR  BR    0   0.010  193.7386  166.3468  230.1672
 J46  BR2  BR  BR    0  -0.049  199.2310  157.9694  222.0607
 J46  S01  S   S     0   1.400  193.3833  162.9838  229.7881
 J46  O01  O   OS    0  -0.634  193.2790  163.4085  231.1691
 J46  O02  O   OS    0  -0.639  193.6021  161.5821  229.4772
 J46  O03  O   O     0  -0.444  198.2057  163.7999  225.7806
 J46  N01  N   NC1   0  -0.729  192.0075  163.4209  229.0240
 J46  N02  N   NH1   0  -0.772  197.3666  161.7851  226.3932
 J46  C01  C   CR6   0  -0.130  194.7320  163.8897  229.0296
 J46  C03  C   CR16  0  -0.274  195.5875  163.1717  228.2060
 J46  C04  C   CR6   0  -0.007  196.6144  163.8023  227.5171
 J46  C05  C   CR6   0   0.069  192.7197  163.1961  226.6241
 J46  C06  C   CR6   0  -0.119  194.9134  165.2617  229.1804
 J46  C07  C   CR16  0  -0.248  196.8056  165.1666  227.7103
 J46  C08  C   CR16  0  -0.207  195.9704  165.8910  228.5384
 J46  C09  C   C     0   0.557  197.4767  163.1320  226.4910
 J46  C11  C   CR16  0  -0.290  193.3292  162.1488  225.9432
 J46  C12  C   CR6   0   0.378  197.8606  160.9536  225.3844
 J46  C14  C   CR16  0  -0.240  194.2893  162.3990  224.9697
 J46  C16  C   CR16  0  -0.299  198.8664  161.3117  224.4867
 J46  C18  C   CR16  0  -0.216  199.2706  160.4183  223.5045
 J46  C19  C   CR16  0  -0.215  197.6982  158.7880  224.3127
 J46  H1   H   HCR6  0   0.254  192.6267  165.3333  226.8439
 J46  H2   H   HCR6  0   0.254  194.3356  165.7780  225.1327
 J46  H3   H   HCR6  0   0.257  195.4087  163.9016  223.9251
 J46  H4   H   HCR6  0   0.283  196.5118  159.3832  225.9773
 J46  H5   H   HNC1  0   0.424  191.6776  164.3539  229.2407
 J46  H6   H   HNH1  0   0.434  196.7510  161.3187  227.0391
 J46  H7   H   HCH2  0   0.288  190.7380  163.3734  227.4311
 J46  H8   H   HCH2  0   0.276  191.5096  161.8391  227.7577
 J46  H9   H   HCR6  0   0.289  195.3956  162.1145  228.0970
 J46  H10  H   HCR6  0   0.282  197.6026  165.6810  227.1920
 J46  H11  H   HCR6  0   0.296  196.1309  166.9535  228.6606
 J46  H12  H   HCR6  0   0.254  193.0585  161.1267  226.1805
 J46  H13  H   HCR6  0   0.255  194.7573  161.5723  224.4502
 J46  H14  H   HCR6  0   0.289  199.3475  162.2737  224.5378
 J46  H15  H   HCR6  0   0.281  200.0504  160.7177  222.8170
 J46  H16  H   HCR6  0   0.283  197.2343  157.8123  224.2606
 J46  C02  C   CH2   0  -0.361  191.6908  162.9110  227.6899

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
 J46  BR2  C20  single    1.888  0.020  1.888
 J46  C20  C18  aromatic  1.385  0.020  1.385
 J46  C20  C19  aromatic  1.387  0.020  1.387
 J46  C18  C16  aromatic  1.388  0.020  1.388
 J46  C19  C17  aromatic  1.383  0.020  1.383
 J46  C16  C12  aromatic  1.395  0.020  1.395
 J46  C15  C14  aromatic  1.386  0.020  1.386
 J46  C15  C13  aromatic  1.391  0.020  1.391
 J46  C14  C11  aromatic  1.390  0.020  1.390
 J46  O03  C09  double    1.217  0.020  1.217
 J46  C13  C10  aromatic  1.386  0.020  1.386
 J46  C17  C12  aromatic  1.397  0.020  1.397
 J46  C12  N02  single    1.397  0.020  1.397
 J46  C11  C05  aromatic  1.390  0.020  1.390
 J46  C09  N02  single    1.355  0.020  1.355
 J46  C09  C04  single    1.499  0.020  1.499
 J46  C10  C05  aromatic  1.393  0.020  1.393
 J46  C05  C02  single    1.509  0.020  1.509
 J46  C04  C07  aromatic  1.391  0.020  1.391
 J46  C04  C03  aromatic  1.388  0.020  1.388
 J46  C07  C08  aromatic  1.381  0.020  1.381
 J46  C02  N01  single    1.463  0.020  1.463
 J46  C03  C01  aromatic  1.388  0.020  1.388
 J46  C08  C06  aromatic  1.388  0.020  1.388
 J46  N01  S01  single    1.633  0.020  1.633
 J46  C01  C06  aromatic  1.392  0.020  1.392
 J46  C01  S01  single    1.793  0.020  1.793
 J46  C06  BR1  single    1.879  0.020  1.879
 J46  O02  S01  double    1.452  0.020  1.452
 J46  S01  O01  double    1.449  0.020  1.449
 J46  C10  H1   single    0.930  0.020  1.080
 J46  C13  H2   single    0.930  0.020  1.080
 J46  C15  H3   single    0.930  0.020  1.080
 J46  C17  H4   single    0.930  0.020  1.080
 J46  N01  H5   single    0.890  0.020  1.040
 J46  N02  H6   single    0.860  0.020  1.020
 J46  C02  H7   single    0.970  0.020  1.090
 J46  C02  H8   single    0.970  0.020  1.090
 J46  C03  H9   single    0.930  0.020  1.080
 J46  C07  H10  single    0.930  0.020  1.080
 J46  C08  H11  single    0.930  0.020  1.080
 J46  C11  H12  single    0.930  0.020  1.080
 J46  C14  H13  single    0.930  0.020  1.080
 J46  C16  H14  single    0.930  0.020  1.080
 J46  C18  H15  single    0.930  0.020  1.080
 J46  C19  H16  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
 J46  H1   C10  C05  119.91  3.000
 J46  H1   C10  C13  119.57  3.000
 J46  C05  C10  C13  120.51  3.000
 J46  H2   C13  C15  120.02  3.000
 J46  H2   C13  C10  119.81  3.000
 J46  C15  C13  C10  120.17  3.000
 J46  H3   C15  C14  120.16  3.000
 J46  H3   C15  C13  120.14  3.000
 J46  C14  C15  C13  119.69  3.000
 J46  H4   C17  C19  118.87  3.000
 J46  H4   C17  C12  119.93  3.000
 J46  C19  C17  C12  121.20  3.000
 J46  C19  C20  C18  120.36  3.000
 J46  C19  C20  BR2  119.79  3.000
 J46  C18  C20  BR2  119.85  3.000
 J46  C01  S01  N01  107.49  3.000
 J46  C01  S01  O02  106.48  3.000
 J46  N01  S01  O02  106.56  3.000
 J46  O02  S01  O01  119.86  3.000
 J46  C01  S01  O01  108.02  3.000
 J46  N01  S01  O01  107.87  3.000
 J46  H5   N01  C02  116.46  3.000
 J46  H5   N01  S01  114.88  3.000
 J46  C02  N01  S01  121.04  3.000
 J46  H6   N02  C12  113.80  3.000
 J46  H6   N02  C09  117.63  3.000
 J46  C12  N02  C09  127.94  3.000
 J46  C06  C01  C03  119.60  3.000
 J46  C06  C01  S01  123.37  3.000
 J46  C03  C01  S01  116.96  3.000
 J46  H9   C03  C04  121.74  3.000
 J46  H9   C03  C01  117.19  3.000
 J46  C04  C03  C01  121.03  3.000
 J46  C09  C04  C07  117.05  3.000
 J46  C07  C04  C03  118.57  3.000
 J46  C09  C04  C03  124.21  3.000
 J46  C11  C05  C02  120.18  3.000
 J46  C02  C05  C10  120.86  3.000
 J46  C11  C05  C10  118.96  3.000
 J46  C08  C06  C01  119.74  3.000
 J46  C01  C06  BR1  122.99  3.000
 J46  C08  C06  BR1  117.21  3.000
 J46  H10  C07  C08  118.93  3.000
 J46  H10  C07  C04  120.10  3.000
 J46  C08  C07  C04  120.96  3.000
 J46  H11  C08  C07  119.55  3.000
 J46  H11  C08  C06  120.42  3.000
 J46  C07  C08  C06  120.01  3.000
 J46  C04  C09  N02  116.57  3.000
 J46  C04  C09  O03  119.92  3.000
 J46  N02  C09  O03  123.49  3.000
 J46  H12  C11  C14  119.71  3.000
 J46  H12  C11  C05  119.60  3.000
 J46  C14  C11  C05  120.68  3.000
 J46  C16  C12  N02  124.52  3.000
 J46  N02  C12  C17  116.65  3.000
 J46  C16  C12  C17  118.83  3.000
 J46  H13  C14  C11  119.81  3.000
 J46  H13  C14  C15  120.20  3.000
 J46  C11  C14  C15  119.98  3.000
 J46  H14  C16  C18  118.59  3.000
 J46  H14  C16  C12  121.40  3.000
 J46  C18  C16  C12  120.01  3.000
 J46  H15  C18  C16  118.78  3.000
 J46  H15  C18  C20  120.90  3.000
 J46  C16  C18  C20  120.31  3.000
 J46  H16  C19  C20  121.35  3.000
 J46  H16  C19  C17  119.38  3.000
 J46  C20  C19  C17  119.26  3.000
 J46  H8   C02  H7   106.66  3.000
 J46  H8   C02  C05  110.09  3.000
 J46  H7   C02  C05  110.38  3.000
 J46  H8   C02  N01  108.80  3.000
 J46  H7   C02  N01  104.94  3.000
 J46  C05  C02  N01  115.52  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
 J46  CONST_01  C14  C15  C13  C10     0.00   0.0  0
 J46  CONST_02  C14  C11  C05  C10     0.00   0.0  0
 J46  CONST_03  C11  C14  C15  C13     0.00   0.0  0
 J46  CONST_04  C11  C05  C10  C13     0.00   0.0  0
 J46  CONST_05  C05  C11  C14  C15     0.00   0.0  0
 J46  CONST_06  C05  C10  C13  C15     0.00   0.0  0
 J46  CONST_07  C18  C20  C19  C17     0.00   0.0  0
 J46  CONST_08  C18  C16  C12  C17     0.00   0.0  0
 J46  CONST_09  C12  C16  C18  C20     0.00   0.0  0
 J46  CONST_10  C12  C17  C19  C20     0.00   0.0  0
 J46  CONST_11  C07  C04  C03  C01     0.00   0.0  0
 J46  CONST_12  C07  C08  C06  C01     0.00   0.0  0
 J46  CONST_13  C08  C07  C04  C03     0.00   0.0  0
 J46  CONST_14  C08  C06  C01  C03     0.00   0.0  0
 J46  CONST_15  C06  C08  C07  C04     0.00   0.0  0
 J46  CONST_16  C06  C01  C03  C04     0.00   0.0  0
 J46  CONST_17  C19  C20  C18  C16     0.00   0.0  0
 J46  CONST_18  C19  C17  C12  C16     0.00   0.0  0
 J46  CONST_19  C02  C05  C10  C13   180.00   0.0  0
 J46  CONST_20  BR2  C20  C19  C17   180.00   0.0  0
 J46  CONST_21  C07  C08  C06  BR1   180.00   0.0  0
 J46  CONST_22  C03  C01  C06  BR1   180.00   0.0  0
 J46  CONST_23  C16  C18  C20  BR2   180.00   0.0  0
 J46  CONST_24  C04  C03  C01  S01   180.00   0.0  0
 J46  CONST_25  C08  C06  C01  S01   180.00   0.0  0
 J46  CONST_26  C18  C16  C12  N02   180.00   0.0  0
 J46  CONST_27  C19  C17  C12  N02   180.00   0.0  0
 J46  CONST_28  C09  C04  C03  C01   180.00   0.0  0
 J46  CONST_29  C14  C11  C05  C02   180.00   0.0  0
 J46  CONST_30  C09  C04  C07  C08   180.00   0.0  0
 J46  CONST_31  H3   C15  C13  C10   180.00   0.0  0
 J46  CONST_32  H12  C11  C05  C10   180.00   0.0  0
 J46  CONST_33  H13  C14  C15  C13   180.00   0.0  0
 J46  CONST_34  H12  C11  C14  C15   180.00   0.0  0
 J46  CONST_35  H1   C10  C13  C15   180.00   0.0  0
 J46  CONST_36  H14  C16  C12  C17   180.00   0.0  0
 J46  CONST_37  H14  C16  C18  C20   180.00   0.0  0
 J46  CONST_38  H4   C17  C19  C20   180.00   0.0  0
 J46  CONST_39  H11  C08  C06  C01   180.00   0.0  0
 J46  CONST_40  H10  C07  C04  C03   180.00   0.0  0
 J46  CONST_41  H11  C08  C07  C04   180.00   0.0  0
 J46  CONST_42  H13  C14  C11  C05   180.00   0.0  0
 J46  CONST_43  H2   C13  C10  C05   180.00   0.0  0
 J46  CONST_44  H10  C07  C08  C06   180.00   0.0  0
 J46  CONST_45  H9   C03  C01  C06   180.00   0.0  0
 J46  CONST_46  H9   C03  C04  C07   180.00   0.0  0
 J46  CONST_47  H3   C15  C14  C11   180.00   0.0  0
 J46  CONST_48  H1   C10  C05  C11   180.00   0.0  0
 J46  CONST_49  H15  C18  C16  C12   180.00   0.0  0
 J46  CONST_50  H16  C19  C17  C12   180.00   0.0  0
 J46  CONST_51  H2   C13  C15  C14   180.00   0.0  0
 J46  CONST_52  H4   C17  C12  C16   180.00   0.0  0
 J46  CONST_53  H16  C19  C20  C18   180.00   0.0  0
 J46  CONST_54  H15  C18  C20  C19   180.00   0.0  0
 J46  CONST_55  C12  N02  C09  C04   180.00   0.0  0
 J46  CONST_58  H6   N02  C12  C17     0.00   0.0  0
 J46  CONST_59  H6   N02  C12  C16   180.00   0.0  0
 J46  CONST_60  C12  N02  C09  O03     0.00   0.0  0
 J46  CONST_61  H6   N02  C09  C04     0.00   0.0  0
 J46  CONST_62  H6   N02  C09  O03   180.00   0.0  0
 J46  Var_01    N01  C02  C05  C10   -58.53  30.0  2
 J46  Var_02    C03  C01  S01  O01   137.17  30.0  2
 J46  Var_03    C06  C01  S01  O01   -45.87  30.0  2
 J46  Var_04    C03  C01  S01  O02     7.21  30.0  2
 J46  Var_05    C06  C01  S01  O02  -175.83  30.0  2
 J46  Var_06    C07  C04  C09  O03    -7.13  30.0  2
 J46  Var_07    C03  C04  C09  O03   168.11  30.0  2
 J46  Var_08    C11  C05  C02  N01   120.67  30.0  2
 J46  Var_09    C03  C01  S01  N01  -106.67  30.0  2
 J46  Var_10    C06  C01  S01  N01    70.29  30.0  2
 J46  Var_11    C07  C04  C09  N02   174.36  30.0  2
 J46  Var_12    C03  C04  C09  N02   -10.40  30.0  2
 J46  Var_13    H7   C02  C05  C10    60.29  30.0  2
 J46  Var_14    H8   C02  C05  C10   177.78  30.0  2
 J46  Var_15    H7   C02  C05  C11  -120.51  30.0  2
 J46  Var_16    H8   C02  C05  C11    -3.03  30.0  2
 J46  Var_17    C05  C02  N01  S01   -57.49  30.0  1
 J46  Var_18    C02  N01  S01  C01    75.70  30.0  2
 J46  Var_19    H5   N01  S01  C01   -72.78  30.0  2
 J46  Var_20    H5   N01  C02  C05    90.51  30.0  3
 J46  Var_21    C02  N01  S01  O01  -168.04  30.0  2
 J46  Var_22    C02  N01  S01  O02   -38.13  30.0  2
 J46  Var_23    H7   C02  N01  S01  -179.27  30.0  1
 J46  Var_24    H8   C02  N01  S01    66.88  30.0  1
 J46  Var_25    H5   N01  S01  O01    43.48  30.0  2
 J46  Var_26    H5   N01  S01  O02   173.40  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
 J46  plan-1  C10  0.020
 J46  plan-1  C13  0.020
 J46  plan-1  C15  0.020
 J46  plan-1  C05  0.020
 J46  plan-1  C11  0.020
 J46  plan-1  C14  0.020
 J46  plan-1  H1   0.020
 J46  plan-1  H2   0.020
 J46  plan-1  H3   0.020
 J46  plan-1  H12  0.020
 J46  plan-1  H13  0.020
 J46  plan-1  C02  0.020
 J46  plan-2  C17  0.020
 J46  plan-2  C20  0.020
 J46  plan-2  BR2  0.020
 J46  plan-2  N02  0.020
 J46  plan-2  C12  0.020
 J46  plan-2  C16  0.020
 J46  plan-2  C18  0.020
 J46  plan-2  C19  0.020
 J46  plan-2  H4   0.020
 J46  plan-2  H14  0.020
 J46  plan-2  H15  0.020
 J46  plan-2  H16  0.020
 J46  plan-3  BR1  0.020
 J46  plan-3  S01  0.020
 J46  plan-3  C01  0.020
 J46  plan-3  C03  0.020
 J46  plan-3  C04  0.020
 J46  plan-3  C06  0.020
 J46  plan-3  C07  0.020
 J46  plan-3  C08  0.020
 J46  plan-3  C09  0.020
 J46  plan-3  H9   0.020
 J46  plan-3  H10  0.020
 J46  plan-3  H11  0.020
 J46  plan-4  O03  0.020
 J46  plan-4  N02  0.020
 J46  plan-4  C04  0.020
 J46  plan-4  C09  0.020
 J46  plan-4  C12  0.020
 J46  plan-4  H6   0.020

