# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:39:18 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: 1-(3-phenoxypropyl)-3-(4-sulfamoylphenyl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)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
 R2W  R2W  "4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide"
  ligand  43  24  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R2W
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
 R2W  N1   N  NH1   0  -0.730  -3.7738   5.1242  14.3601
 R2W  C7   C  CR16  0  -0.279   0.9938  11.9185  12.5307
 R2W  C8   C  CR16  0  -0.241  -0.2953  11.9932  12.0138
 R2W  N2   N  NC2   0  -0.887  -6.5597  -0.6821  14.4706
 R2W  C9   C  CR16  0  -0.343  -1.3346  11.3020  12.6115
 R2W  O1   O  OS    0  -0.662  -5.5811  -0.7497  16.7496
 R2W  C1   C  CH2   0  -0.353  -2.0404   7.1709  13.3831
 R2W  C5   C  CR16  0  -0.368   0.1874  10.4450  14.2708
 R2W  C6   C  CR16  0  -0.241   1.2222  11.1427  13.6563
 R2W  C4   C  CR6   0   0.389  -1.1009  10.5236  13.7473
 R2W  C3   C  CH2   0  -0.220  -2.0389   8.9031  15.2564
 R2W  C2   C  CH2   0  -0.495  -1.4444   7.6105  14.7177
 R2W  O2   O  OS    0  -0.649  -7.7750   0.4108  16.4845
 R2W  S1   S  S     0   1.359  -6.4687   0.0701  15.9379
 R2W  C13  C  CR6   0  -0.219  -5.6658   1.5813  15.4871
 R2W  C12  C  CR16  0  -0.244  -6.2090   2.7919  15.8913
 R2W  C11  C  CR16  0  -0.245  -5.5838   3.9781  15.5445
 R2W  C14  C  CR16  0  -0.205  -4.4782   1.5427  14.7675
 R2W  C15  C  CR16  0  -0.306  -3.8728   2.7291  14.3987
 R2W  C10  C  CR6   0   0.370  -4.4321   3.9540  14.7638
 R2W  C    C  C     0   0.377  -4.3348   6.2207  13.7901
 R2W  S    S  S1    0  -0.416  -5.9912   6.4365  13.5894
 R2W  N    N  NH1   0  -0.588  -3.4904   7.1559  13.3475
 R2W  O    O  O2    0  -0.485  -2.1844   9.9124  14.2711
 R2W  H1   H  HNH1  0   0.430  -2.7715   5.0211  14.2775
 R2W  H3   H  HCR6  0   0.254  -0.4947  12.5933  11.1351
 R2W  H4   H  HNC2  0   0.418  -6.6917  -1.6842  14.5693
 R2W  H5   H  HNC2  0   0.415  -7.2699  -0.2850  13.8638
 R2W  H6   H  HCR6  0   0.260  -2.3374  11.3591  12.2061
 R2W  H7   H  HCH2  0   0.272  -1.6364   6.1970  13.0963
 R2W  H8   H  HCH2  0   0.286  -1.7290   7.8505  12.5914
 R2W  H9   H  HCR6  0   0.275   0.4057   9.8562  15.1518
 R2W  H10  H  HCR6  0   0.256   2.2192  11.0719  14.0724
 R2W  H11  H  HCH2  0   0.259  -3.0528   8.7238  15.6142
 R2W  H12  H  HCH2  0   0.247  -1.4593   9.2598  16.1140
 R2W  H13  H  HCH2  0   0.257  -1.5941   6.8426  15.4808
 R2W  H14  H  HCH2  0   0.257  -0.3644   7.6936  14.5803
 R2W  H15  H  HCR6  0   0.283  -7.1161   2.8244  16.4785
 R2W  H16  H  HCR6  0   0.280  -5.9985   4.9165  15.8769
 R2W  H17  H  HCR6  0   0.286  -4.0428   0.6022  14.4572
 R2W  H18  H  HCR6  0   0.284  -2.9662   2.7056  13.8065
 R2W  H19  H  HNH1  0   0.413  -3.9417   7.9643  12.9497
 R2W  H2   H  HCR6  0   0.250   1.8059  12.4573  12.0612

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
 R2W  C1   N    single    1.451  0.020  1.451
 R2W  C1   C2   single    1.526  0.020  1.526
 R2W  S    C    double    1.682  0.020  1.682
 R2W  N    C    single    1.335  0.020  1.335
 R2W  C    N1   single    1.357  0.020  1.357
 R2W  C2   C3   single    1.521  0.020  1.521
 R2W  C9   C8   aromatic  1.384  0.020  1.384
 R2W  C9   C4   aromatic  1.397  0.020  1.397
 R2W  C8   C7   aromatic  1.391  0.020  1.391
 R2W  N1   C10  single    1.402  0.020  1.402
 R2W  O    C4   single    1.350  0.020  1.350
 R2W  O    C3   single    1.418  0.020  1.418
 R2W  C4   C5   aromatic  1.393  0.020  1.393
 R2W  C10  C15  aromatic  1.395  0.020  1.395
 R2W  C10  C11  aromatic  1.392  0.020  1.392
 R2W  C7   C6   aromatic  1.386  0.020  1.386
 R2W  C15  C14  aromatic  1.382  0.020  1.382
 R2W  C11  C12  aromatic  1.385  0.020  1.385
 R2W  C5   C6   aromatic  1.391  0.020  1.391
 R2W  C14  C13  aromatic  1.389  0.020  1.389
 R2W  C12  C13  aromatic  1.387  0.020  1.387
 R2W  C13  S1   single    1.770  0.020  1.770
 R2W  N2   S1   single    1.651  0.020  1.651
 R2W  O2   S1   double    1.457  0.020  1.457
 R2W  S1   O1   double    1.456  0.020  1.456
 R2W  N1   H1   single    0.860  0.020  1.020
 R2W  C7   H2   single    0.930  0.020  1.080
 R2W  C8   H3   single    0.930  0.020  1.080
 R2W  N2   H4   single    0.890  0.020  1.040
 R2W  N2   H5   single    0.890  0.020  1.040
 R2W  C9   H6   single    0.930  0.020  1.080
 R2W  C1   H7   single    0.970  0.020  1.090
 R2W  C1   H8   single    0.970  0.020  1.090
 R2W  C5   H9   single    0.930  0.020  1.080
 R2W  C6   H10  single    0.930  0.020  1.080
 R2W  C3   H11  single    0.970  0.020  1.090
 R2W  C3   H12  single    0.970  0.020  1.090
 R2W  C2   H13  single    0.970  0.020  1.090
 R2W  C2   H14  single    0.970  0.020  1.090
 R2W  C12  H15  single    0.930  0.020  1.080
 R2W  C11  H16  single    0.930  0.020  1.080
 R2W  C14  H17  single    0.930  0.020  1.080
 R2W  C15  H18  single    0.930  0.020  1.080
 R2W  N    H19  single    0.860  0.020  1.020

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
 R2W  H1   N1   C    117.25  3.000
 R2W  H1   N1   C10  113.82  3.000
 R2W  C    N1   C10  126.96  3.000
 R2W  H2   C7   C6   120.50  3.000
 R2W  H2   C7   C8   120.51  3.000
 R2W  C6   C7   C8   118.99  3.000
 R2W  H3   C8   C9   119.28  3.000
 R2W  H3   C8   C7   120.14  3.000
 R2W  C9   C8   C7   120.58  3.000
 R2W  H5   N2   H4   110.68  3.000
 R2W  H5   N2   S1   113.05  3.000
 R2W  H4   N2   S1   111.73  3.000
 R2W  H6   C9   C4   119.26  3.000
 R2W  H6   C9   C8   120.48  3.000
 R2W  C4   C9   C8   120.26  3.000
 R2W  H8   C1   H7   105.05  3.000
 R2W  H8   C1   N    105.93  3.000
 R2W  H7   C1   N    110.73  3.000
 R2W  H8   C1   C2   110.14  3.000
 R2W  H7   C1   C2   109.99  3.000
 R2W  N    C1   C2   114.51  3.000
 R2W  H9   C5   C4   121.56  3.000
 R2W  H9   C5   C6   118.86  3.000
 R2W  C4   C5   C6   119.58  3.000
 R2W  H10  C6   C5   118.84  3.000
 R2W  H10  C6   C7   120.03  3.000
 R2W  C5   C6   C7   121.12  3.000
 R2W  O    C4   C5   124.82  3.000
 R2W  C5   C4   C9   119.47  3.000
 R2W  O    C4   C9   115.70  3.000
 R2W  H12  C3   H11  106.80  3.000
 R2W  H12  C3   O    111.51  3.000
 R2W  H11  C3   O    104.46  3.000
 R2W  H12  C3   C2   110.32  3.000
 R2W  H11  C3   C2   109.88  3.000
 R2W  O    C3   C2   113.50  3.000
 R2W  H14  C2   H13  106.08  3.000
 R2W  H14  C2   C3   111.50  3.000
 R2W  H13  C2   C3   107.23  3.000
 R2W  H14  C2   C1   107.35  3.000
 R2W  H13  C2   C1   110.77  3.000
 R2W  C3   C2   C1   113.68  3.000
 R2W  C13  S1   O2   107.62  3.000
 R2W  O2   S1   O1   117.99  3.000
 R2W  C13  S1   O1   110.26  3.000
 R2W  O1   S1   N2   105.81  3.000
 R2W  O2   S1   N2   112.99  3.000
 R2W  C13  S1   N2   100.82  3.000
 R2W  C14  C13  C12  120.66  3.000
 R2W  C12  C13  S1   119.56  3.000
 R2W  C14  C13  S1   119.74  3.000
 R2W  H15  C12  C11  119.28  3.000
 R2W  H15  C12  C13  120.87  3.000
 R2W  C11  C12  C13  119.85  3.000
 R2W  H16  C11  C10  120.42  3.000
 R2W  H16  C11  C12  119.63  3.000
 R2W  C10  C11  C12  119.95  3.000
 R2W  H17  C14  C15  119.57  3.000
 R2W  H17  C14  C13  121.12  3.000
 R2W  C15  C14  C13  119.27  3.000
 R2W  H18  C15  C10  119.85  3.000
 R2W  H18  C15  C14  119.60  3.000
 R2W  C10  C15  C14  120.55  3.000
 R2W  C15  C10  C11  119.59  3.000
 R2W  C11  C10  N1   122.39  3.000
 R2W  C15  C10  N1   117.98  3.000
 R2W  N    C    S    119.55  3.000
 R2W  N    C    N1   116.34  3.000
 R2W  S    C    N1   124.10  3.000
 R2W  H19  N    C    114.17  3.000
 R2W  H19  N    C1   116.69  3.000
 R2W  C    N    C1   129.14  3.000
 R2W  C3   O    C4   120.64  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
 R2W  CONST_01  C4   C9   C8   C7      0.00   0.0  0
 R2W  CONST_02  C4   C5   C6   C7      0.00   0.0  0
 R2W  CONST_03  C5   C4   C9   C8      0.00   0.0  0
 R2W  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 R2W  CONST_05  C6   C7   C8   C9      0.00   0.0  0
 R2W  CONST_06  C6   C5   C4   C9      0.00   0.0  0
 R2W  CONST_07  C10  C15  C14  C13     0.00   0.0  0
 R2W  CONST_08  C10  C11  C12  C13     0.00   0.0  0
 R2W  CONST_09  C15  C10  C11  C12     0.00   0.0  0
 R2W  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 R2W  CONST_11  C14  C15  C10  C11     0.00   0.0  0
 R2W  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 R2W  CONST_13  C14  C15  C10  N1    180.00   0.0  0
 R2W  CONST_14  C12  C11  C10  N1    180.00   0.0  0
 R2W  CONST_15  O    C4   C9   C8    180.00   0.0  0
 R2W  CONST_16  O    C4   C5   C6    180.00   0.0  0
 R2W  CONST_17  C15  C14  C13  S1    180.00   0.0  0
 R2W  CONST_18  C11  C12  C13  S1    180.00   0.0  0
 R2W  CONST_19  H6   C9   C8   C7    180.00   0.0  0
 R2W  CONST_20  H9   C5   C6   C7    180.00   0.0  0
 R2W  CONST_21  H10  C6   C7   C8    180.00   0.0  0
 R2W  CONST_22  H2   C7   C8   C9    180.00   0.0  0
 R2W  CONST_23  H9   C5   C4   C9    180.00   0.0  0
 R2W  CONST_24  H6   C9   C4   C5    180.00   0.0  0
 R2W  CONST_25  H2   C7   C6   C5    180.00   0.0  0
 R2W  CONST_26  H3   C8   C7   C6    180.00   0.0  0
 R2W  CONST_27  H3   C8   C9   C4    180.00   0.0  0
 R2W  CONST_28  H10  C6   C5   C4    180.00   0.0  0
 R2W  CONST_29  H18  C15  C14  C13   180.00   0.0  0
 R2W  CONST_30  H16  C11  C12  C13   180.00   0.0  0
 R2W  CONST_31  H17  C14  C13  C12   180.00   0.0  0
 R2W  CONST_32  H18  C15  C10  C11   180.00   0.0  0
 R2W  CONST_33  H15  C12  C13  C14   180.00   0.0  0
 R2W  CONST_34  H16  C11  C10  C15   180.00   0.0  0
 R2W  CONST_35  H17  C14  C15  C10   180.00   0.0  0
 R2W  CONST_36  H15  C12  C11  C10   180.00   0.0  0
 R2W  CONST_41  S    C    N1   C10     0.00   0.0  0
 R2W  CONST_42  N    C    N1   C10   180.00   0.0  0
 R2W  CONST_43  C1   N    C    N1      0.00   0.0  0
 R2W  CONST_44  S    C    N    C1    180.00   0.0  0
 R2W  CONST_45  H19  N    C    N1    180.00   0.0  0
 R2W  CONST_46  H19  N    C    S       0.00   0.0  0
 R2W  CONST_47  H1   N1   C    S     180.00   0.0  0
 R2W  CONST_48  H1   N1   C    N       0.00   0.0  0
 R2W  Var_01    C14  C13  S1   N2    -52.52  30.0  3
 R2W  Var_02    C12  C13  S1   N2    129.40  30.0  3
 R2W  Var_03    C3   O    C4   C9    167.87  30.0  2
 R2W  Var_04    C14  C13  S1   O1     58.97  30.0  3
 R2W  Var_05    C12  C13  S1   O1   -119.11  30.0  3
 R2W  Var_06    C3   O    C4   C5    -13.34  30.0  2
 R2W  Var_07    C14  C13  S1   O2   -171.07  30.0  3
 R2W  Var_08    C12  C13  S1   O2     10.85  30.0  3
 R2W  Var_09    C2   C3   O    C4    -70.02  30.0  3
 R2W  Var_10    H11  C3   O    C4    170.31  30.0  3
 R2W  Var_11    H12  C3   O    C4     55.32  30.0  3
 R2W  Var_12    H4   N2   S1   C13   159.91  30.0  3
 R2W  Var_13    H5   N2   S1   C13   -74.44  30.0  3
 R2W  Var_14    O    C3   C2   C1    -44.12  30.0  3
 R2W  Var_15    N    C1   C2   C3    -49.62  30.0  1
 R2W  Var_16    C    N    C1   C2    -81.61  30.0  3
 R2W  Var_17    H4   N2   S1   O1     45.03  30.0  3
 R2W  Var_18    H5   N2   S1   O1    170.68  30.0  3
 R2W  Var_19    H11  C3   C2   C1     72.42  30.0  3
 R2W  Var_20    H12  C3   C2   C1   -170.09  30.0  3
 R2W  Var_21    H7   C1   C2   C3   -175.05  30.0  1
 R2W  Var_22    H8   C1   C2   C3     69.62  30.0  1
 R2W  Var_23    H19  N    C1   C2     97.26  30.0  3
 R2W  Var_24    H4   N2   S1   O2    -85.52  30.0  3
 R2W  Var_25    H5   N2   S1   O2     40.14  30.0  3
 R2W  Var_26    H7   C1   N    C      43.43  30.0  2
 R2W  Var_27    H8   C1   N    C     156.81  30.0  2
 R2W  Var_28    H13  C2   C1   N      71.20  30.0  3
 R2W  Var_29    H14  C2   C1   N    -173.41  30.0  3
 R2W  Var_30    H13  C2   C3   O    -166.91  30.0  1
 R2W  Var_31    H14  C2   C3   O      77.39  30.0  1

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
 R2W  plan-1  C7   0.020
 R2W  plan-1  C8   0.020
 R2W  plan-1  C9   0.020
 R2W  plan-1  C5   0.020
 R2W  plan-1  C6   0.020
 R2W  plan-1  C4   0.020
 R2W  plan-1  O    0.020
 R2W  plan-1  H3   0.020
 R2W  plan-1  H6   0.020
 R2W  plan-1  H9   0.020
 R2W  plan-1  H10  0.020
 R2W  plan-1  H2   0.020
 R2W  plan-2  N1   0.020
 R2W  plan-2  S1   0.020
 R2W  plan-2  C13  0.020
 R2W  plan-2  C12  0.020
 R2W  plan-2  C11  0.020
 R2W  plan-2  C14  0.020
 R2W  plan-2  C15  0.020
 R2W  plan-2  C10  0.020
 R2W  plan-2  H15  0.020
 R2W  plan-2  H16  0.020
 R2W  plan-2  H17  0.020
 R2W  plan-2  H18  0.020
 R2W  plan-3  N1   0.020
 R2W  plan-3  C1   0.020
 R2W  plan-3  C10  0.020
 R2W  plan-3  C    0.020
 R2W  plan-3  S    0.020
 R2W  plan-3  N    0.020
 R2W  plan-3  H1   0.020
 R2W  plan-3  H19  0.020

