# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 09:21:26 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: ~{N}-[[4-(phenylcarbonyl)phenyl]methyl]-4-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccc(cc2)C(=O)c3ccccc3
#
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
 URH  URH  "~{N}-[[4-(phenylcarbonyl)phenyl]methyl]-4-sulfamoyl-benzamide"
  ligand  46  28  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_URH
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
 URH  N1   N  NC2   0  -0.888  -5.8135   0.2217  16.5113
 URH  C2   C  CR16  0  -0.195  -3.8375   2.3408  15.2416
 URH  O2   O  OS    0  -0.657  -4.2114   1.2274  18.1217
 URH  C4   C  CR6   0  -0.025  -4.0964   4.4344  14.0728
 URH  C5   C  CR16  0  -0.253  -5.2023   4.7300  14.8618
 URH  C6   C  CR16  0  -0.225  -5.6205   3.8538  15.8503
 URH  S1   S  S     0   1.363  -5.3965   1.5774  17.3541
 URH  O1   O  OS    0  -0.642  -6.5207   2.1879  18.0477
 URH  C1   C  CR6   0  -0.207  -4.9280   2.6693  16.0361
 URH  C3   C  CR16  0  -0.283  -3.4278   3.2245  14.2594
 URH  O3   O  O     0  -0.461  -4.4583   6.3281  12.6960
 URH  N2   N  NH1   0  -0.652  -2.4105   5.3995  12.6254
 URH  C8   C  CH2   0  -0.356  -1.8493   6.4542  11.8157
 URH  C9   C  CR6   0   0.099  -1.5806   7.7208  12.5945
 URH  C10  C  CR16  0  -0.291  -1.7622   8.9658  11.9980
 URH  C11  C  CR16  0  -0.255  -1.4963  10.1311  12.6960
 URH  C12  C  CR6   0  -0.050  -1.0166  10.0769  14.0046
 URH  C13  C  CR16  0  -0.263  -0.8351   8.8307  14.6025
 URH  C14  C  CR16  0  -0.271  -1.1207   7.6683  13.9065
 URH  C15  C  C     0   0.358  -0.7919  11.3397  14.7537
 URH  O4   O  O     0  -0.384  -1.4437  12.3339  14.5026
 URH  C16  C  CR6   0  -0.038   0.2416  11.3700  15.8246
 URH  C17  C  CR16  0  -0.276   1.4422  10.6729  15.6979
 URH  C18  C  CR16  0  -0.238   2.4161  10.7751  16.6807
 URH  C19  C  CR16  0  -0.248   2.1880  11.5540  17.8067
 URH  C20  C  CR16  0  -0.242   0.9914  12.2484  17.9410
 URH  C21  C  CR16  0  -0.272   0.0291  12.1697  16.9479
 URH  H1   H  HNC2  0   0.420  -5.7552  -0.6143  17.0851
 URH  H2   H  HNC2  0   0.417  -6.7244   0.2925  16.0682
 URH  H3   H  HCR6  0   0.291  -3.3113   1.4047  15.3733
 URH  H4   H  HCR6  0   0.274  -5.7363   5.6587  14.7174
 URH  H5   H  HCR6  0   0.287  -6.4732   4.1047  16.4653
 URH  H6   H  HCR6  0   0.273  -2.5888   2.9397  13.6379
 URH  H7   H  HNH1  0   0.416  -1.7666   4.7467  13.0400
 URH  H8   H  HCH2  0   0.269  -2.5067   6.6675  10.9727
 URH  H9   H  HCH2  0   0.286  -0.9144   6.0790  11.3963
 URH  H10  H  HCR6  0   0.258  -2.1266   9.0239  10.9792
 URH  H11  H  HCR6  0   0.262  -1.6551  11.0887  12.2173
 URH  H12  H  HCR6  0   0.269  -0.4930   8.7588  15.6266
 URH  H13  H  HCR6  0   0.256  -0.9863   6.7151  14.4021
 URH  H14  H  HCR6  0   0.269   1.6315  10.0645  14.8227
 URH  H15  H  HCR6  0   0.263   3.3516  10.2434  16.5679
 URH  H16  H  HCR6  0   0.264   2.9424  11.6227  18.5798
 URH  H17  H  HCR6  0   0.262   0.8108  12.8544  18.8190
 URH  H18  H  HCR6  0   0.262  -0.8993  12.7163  17.0523
 URH  C7   C  C     0   0.552  -3.6794   5.4644  13.0660

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
 URH  C10  C11  aromatic  1.384  0.020  1.384
 URH  C10  C9   aromatic  1.392  0.020  1.392
 URH  C8   C9   single    1.511  0.020  1.511
 URH  C8   N2   single    1.443  0.020  1.443
 URH  C11  C12  aromatic  1.395  0.020  1.395
 URH  C9   C14  aromatic  1.391  0.020  1.391
 URH  N2   C7   single    1.345  0.020  1.345
 URH  O3   C7   double    1.220  0.020  1.220
 URH  C7   C4   single    1.499  0.020  1.499
 URH  C12  C15  single    1.485  0.020  1.485
 URH  C12  C13  aromatic  1.394  0.020  1.394
 URH  C14  C13  aromatic  1.385  0.020  1.385
 URH  O4   C15  double    1.215  0.020  1.215
 URH  C4   C3   aromatic  1.395  0.020  1.395
 URH  C4   C5   aromatic  1.390  0.020  1.390
 URH  C15  C16  single    1.489  0.020  1.489
 URH  C3   C2   aromatic  1.383  0.020  1.383
 URH  C5   C6   aromatic  1.386  0.020  1.386
 URH  C17  C16  aromatic  1.394  0.020  1.394
 URH  C17  C18  aromatic  1.387  0.020  1.387
 URH  C2   C1   aromatic  1.389  0.020  1.389
 URH  C6   C1   aromatic  1.385  0.020  1.385
 URH  C16  C21  aromatic  1.395  0.020  1.395
 URH  C1   S1   single    1.775  0.020  1.775
 URH  N1   S1   single    1.650  0.020  1.650
 URH  C18  C19  aromatic  1.388  0.020  1.388
 URH  O1   S1   double    1.455  0.020  1.455
 URH  C21  C20  aromatic  1.385  0.020  1.385
 URH  S1   O2   double    1.455  0.020  1.455
 URH  C19  C20  aromatic  1.390  0.020  1.390
 URH  N1   H1   single    0.890  0.020  1.040
 URH  N1   H2   single    0.890  0.020  1.040
 URH  C2   H3   single    0.930  0.020  1.080
 URH  C5   H4   single    0.930  0.020  1.080
 URH  C6   H5   single    0.930  0.020  1.080
 URH  C3   H6   single    0.930  0.020  1.080
 URH  N2   H7   single    0.860  0.020  1.020
 URH  C8   H8   single    0.970  0.020  1.090
 URH  C8   H9   single    0.970  0.020  1.090
 URH  C10  H10  single    0.930  0.020  1.080
 URH  C11  H11  single    0.930  0.020  1.080
 URH  C13  H12  single    0.930  0.020  1.080
 URH  C14  H13  single    0.930  0.020  1.080
 URH  C17  H14  single    0.930  0.020  1.080
 URH  C18  H15  single    0.930  0.020  1.080
 URH  C19  H16  single    0.930  0.020  1.080
 URH  C20  H17  single    0.930  0.020  1.080
 URH  C21  H18  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
 URH  H2   N1   H1   110.82  3.000
 URH  H2   N1   S1   113.10  3.000
 URH  H1   N1   S1   111.91  3.000
 URH  H3   C2   C3   119.68  3.000
 URH  H3   C2   C1   121.13  3.000
 URH  C3   C2   C1   119.19  3.000
 URH  C7   C4   C3   123.53  3.000
 URH  C3   C4   C5   119.32  3.000
 URH  C7   C4   C5   117.15  3.000
 URH  H4   C5   C6   119.30  3.000
 URH  H4   C5   C4   119.99  3.000
 URH  C6   C5   C4   120.70  3.000
 URH  H5   C6   C1   121.12  3.000
 URH  H5   C6   C5   119.82  3.000
 URH  C1   C6   C5   119.06  3.000
 URH  C1   S1   O1   107.45  3.000
 URH  O1   S1   O2   118.61  3.000
 URH  C1   S1   O2   108.96  3.000
 URH  O2   S1   N1   106.13  3.000
 URH  O1   S1   N1   113.14  3.000
 URH  C1   S1   N1   101.12  3.000
 URH  S1   C1   C6   119.60  3.000
 URH  S1   C1   C2   119.13  3.000
 URH  C6   C1   C2   121.22  3.000
 URH  H6   C3   C4   121.53  3.000
 URH  H6   C3   C2   117.99  3.000
 URH  C4   C3   C2   120.47  3.000
 URH  H7   N2   C8   117.15  3.000
 URH  H7   N2   C7   120.00  3.000
 URH  C8   N2   C7   121.03  3.000
 URH  H9   C8   H8   106.67  3.000
 URH  H9   C8   C9   109.51  3.000
 URH  H8   C8   C9   109.99  3.000
 URH  H9   C8   N2   107.31  3.000
 URH  H8   C8   N2   110.02  3.000
 URH  C9   C8   N2   113.12  3.000
 URH  C14  C9   C10  118.74  3.000
 URH  C14  C9   C8   120.88  3.000
 URH  C10  C9   C8   120.37  3.000
 URH  H10  C10  C11  119.58  3.000
 URH  H10  C10  C9   119.64  3.000
 URH  C11  C10  C9   120.77  3.000
 URH  H11  C11  C12  119.99  3.000
 URH  H11  C11  C10  119.58  3.000
 URH  C12  C11  C10  120.43  3.000
 URH  C15  C12  C13  121.60  3.000
 URH  C13  C12  C11  118.81  3.000
 URH  C15  C12  C11  119.49  3.000
 URH  H12  C13  C14  119.02  3.000
 URH  H12  C13  C12  120.43  3.000
 URH  C14  C13  C12  120.53  3.000
 URH  H13  C14  C13  118.91  3.000
 URH  H13  C14  C9   120.39  3.000
 URH  C13  C14  C9   120.70  3.000
 URH  C16  C15  O4   120.30  3.000
 URH  C16  C15  C12  119.02  3.000
 URH  O4   C15  C12  120.68  3.000
 URH  C21  C16  C17  119.40  3.000
 URH  C21  C16  C15  119.02  3.000
 URH  C17  C16  C15  121.49  3.000
 URH  H14  C17  C18  119.43  3.000
 URH  H14  C17  C16  120.34  3.000
 URH  C18  C17  C16  120.22  3.000
 URH  H15  C18  C19  120.16  3.000
 URH  H15  C18  C17  119.80  3.000
 URH  C19  C18  C17  120.05  3.000
 URH  H16  C19  C20  119.96  3.000
 URH  H16  C19  C18  120.04  3.000
 URH  C20  C19  C18  120.01  3.000
 URH  H17  C20  C21  119.84  3.000
 URH  H17  C20  C19  120.12  3.000
 URH  C21  C20  C19  120.03  3.000
 URH  H18  C21  C20  119.87  3.000
 URH  H18  C21  C16  119.85  3.000
 URH  C20  C21  C16  120.27  3.000
 URH  N2   C7   O3   122.48  3.000
 URH  O3   C7   C4   120.81  3.000
 URH  N2   C7   C4   116.70  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
 URH  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 URH  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 URH  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 URH  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 URH  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 URH  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 URH  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 URH  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 URH  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 URH  CONST_10  C13  C14  C9   C10     0.00   0.0  0
 URH  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 URH  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 URH  CONST_13  C19  C18  C17  C16     0.00   0.0  0
 URH  CONST_14  C19  C20  C21  C16     0.00   0.0  0
 URH  CONST_15  C20  C21  C16  C17     0.00   0.0  0
 URH  CONST_16  C20  C19  C18  C17     0.00   0.0  0
 URH  CONST_17  C21  C16  C17  C18     0.00   0.0  0
 URH  CONST_18  C21  C20  C19  C18     0.00   0.0  0
 URH  CONST_19  C7   C4   C3   C2    180.00   0.0  0
 URH  CONST_20  S1   C1   C6   C5    180.00   0.0  0
 URH  CONST_21  C7   C4   C5   C6    180.00   0.0  0
 URH  CONST_22  C3   C2   C1   S1    180.00   0.0  0
 URH  CONST_23  C11  C10  C9   C8    180.00   0.0  0
 URH  CONST_24  C13  C14  C9   C8    180.00   0.0  0
 URH  CONST_25  C15  C12  C11  C10   180.00   0.0  0
 URH  CONST_26  C15  C12  C13  C14   180.00   0.0  0
 URH  CONST_27  C18  C17  C16  C15   180.00   0.0  0
 URH  CONST_28  C20  C21  C16  C15   180.00   0.0  0
 URH  CONST_29  H5   C6   C1   C2    180.00   0.0  0
 URH  CONST_30  H3   C2   C3   C4    180.00   0.0  0
 URH  CONST_31  H5   C6   C5   C4    180.00   0.0  0
 URH  CONST_32  H6   C3   C4   C5    180.00   0.0  0
 URH  CONST_33  H3   C2   C1   C6    180.00   0.0  0
 URH  CONST_34  H6   C3   C2   C1    180.00   0.0  0
 URH  CONST_35  H4   C5   C6   C1    180.00   0.0  0
 URH  CONST_36  H4   C5   C4   C3    180.00   0.0  0
 URH  CONST_37  H11  C11  C10  C9    180.00   0.0  0
 URH  CONST_38  H12  C13  C14  C9    180.00   0.0  0
 URH  CONST_39  H13  C14  C9   C10   180.00   0.0  0
 URH  CONST_40  H12  C13  C12  C11   180.00   0.0  0
 URH  CONST_41  H10  C10  C11  C12   180.00   0.0  0
 URH  CONST_42  H13  C14  C13  C12   180.00   0.0  0
 URH  CONST_43  H11  C11  C12  C13   180.00   0.0  0
 URH  CONST_44  H10  C10  C9   C14   180.00   0.0  0
 URH  CONST_45  H15  C18  C17  C16   180.00   0.0  0
 URH  CONST_46  H17  C20  C21  C16   180.00   0.0  0
 URH  CONST_47  H18  C21  C16  C17   180.00   0.0  0
 URH  CONST_48  H16  C19  C18  C17   180.00   0.0  0
 URH  CONST_49  H17  C20  C19  C18   180.00   0.0  0
 URH  CONST_50  H14  C17  C18  C19   180.00   0.0  0
 URH  CONST_51  H18  C21  C20  C19   180.00   0.0  0
 URH  CONST_52  H15  C18  C19  C20   180.00   0.0  0
 URH  CONST_53  H14  C17  C16  C21   180.00   0.0  0
 URH  CONST_54  H16  C19  C20  C21   180.00   0.0  0
 URH  CONST_55  C8   N2   C7   C4    180.00   0.0  0
 URH  CONST_56  H7   N2   C7   C4      0.00   0.0  0
 URH  CONST_57  C8   N2   C7   O3      0.00   0.0  0
 URH  CONST_58  H7   N2   C7   O3    180.00   0.0  0
 URH  Var_01    C16  C15  C12  C11  -152.33  30.0  2
 URH  Var_02    C17  C16  C15  C12    37.18  30.0  2
 URH  Var_03    C21  C16  C15  C12  -146.14  30.0  2
 URH  Var_04    C16  C15  C12  C13    31.51  30.0  2
 URH  Var_05    C2   C1   S1   N1    -63.54  30.0  2
 URH  Var_06    C6   C1   S1   N1    118.93  30.0  2
 URH  Var_07    O1   S1   C1   C2    177.68  30.0  2
 URH  Var_08    O2   S1   C1   C2     47.99  30.0  2
 URH  Var_09    C6   C1   S1   O2   -129.54  30.0  2
 URH  Var_10    N2   C7   C4   C5    158.91  30.0  2
 URH  Var_11    O3   C7   C4   C5    -19.67  30.0  2
 URH  Var_12    O1   S1   C1   C6      0.15  30.0  2
 URH  Var_13    N2   C7   C4   C3    -20.32  30.0  2
 URH  Var_14    O3   C7   C4   C3    161.10  30.0  2
 URH  Var_15    C10  C9   C8   N2   -144.32  30.0  2
 URH  Var_16    C14  C9   C8   N2     37.10  30.0  2
 URH  Var_17    O4   C15  C12  C11    27.96  30.0  2
 URH  Var_18    O4   C15  C12  C13  -148.20  30.0  2
 URH  Var_19    C17  C16  C15  O4   -143.11  30.0  2
 URH  Var_20    C21  C16  C15  O4     33.57  30.0  2
 URH  Var_21    H8   C8   C9   C10   -20.86  30.0  2
 URH  Var_22    H9   C8   C9   C10    96.05  30.0  2
 URH  Var_23    H8   C8   C9   C14   160.56  30.0  2
 URH  Var_24    H9   C8   C9   C14   -82.53  30.0  2
 URH  Var_25    C9   C8   N2   C7     71.97  30.0  2
 URH  Var_26    H1   N1   S1   C1    157.16  30.0  3
 URH  Var_27    H2   N1   S1   C1    -76.81  30.0  3
 URH  Var_28    H7   N2   C8   C9    -92.70  30.0  3
 URH  Var_29    H1   N1   S1   O2     43.49  30.0  3
 URH  Var_30    H2   N1   S1   O2    169.51  30.0  3
 URH  Var_31    H1   N1   S1   O1    -88.24  30.0  3
 URH  Var_32    H2   N1   S1   O1     37.79  30.0  3
 URH  Var_33    H8   C8   N2   C7    -51.47  30.0  2
 URH  Var_34    H9   C8   N2   C7   -167.14  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
 URH  plan-1  C2   0.020
 URH  plan-1  C4   0.020
 URH  plan-1  C5   0.020
 URH  plan-1  C6   0.020
 URH  plan-1  S1   0.020
 URH  plan-1  C1   0.020
 URH  plan-1  C3   0.020
 URH  plan-1  H3   0.020
 URH  plan-1  H4   0.020
 URH  plan-1  H5   0.020
 URH  plan-1  H6   0.020
 URH  plan-1  C7   0.020
 URH  plan-2  C8   0.020
 URH  plan-2  C9   0.020
 URH  plan-2  C10  0.020
 URH  plan-2  C11  0.020
 URH  plan-2  C12  0.020
 URH  plan-2  C13  0.020
 URH  plan-2  C14  0.020
 URH  plan-2  C15  0.020
 URH  plan-2  H10  0.020
 URH  plan-2  H11  0.020
 URH  plan-2  H12  0.020
 URH  plan-2  H13  0.020
 URH  plan-3  C15  0.020
 URH  plan-3  C16  0.020
 URH  plan-3  C17  0.020
 URH  plan-3  C18  0.020
 URH  plan-3  C19  0.020
 URH  plan-3  C20  0.020
 URH  plan-3  C21  0.020
 URH  plan-3  H14  0.020
 URH  plan-3  H15  0.020
 URH  plan-3  H16  0.020
 URH  plan-3  H17  0.020
 URH  plan-3  H18  0.020
 URH  plan-4  C4   0.020
 URH  plan-4  O3   0.020
 URH  plan-4  N2   0.020
 URH  plan-4  C8   0.020
 URH  plan-4  H7   0.020
 URH  plan-4  C7   0.020
 URH  plan-5  C12  0.020
 URH  plan-5  C15  0.020
 URH  plan-5  O4   0.020
 URH  plan-5  C16  0.020

