# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 22:41:51 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(I)cc2)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
 TKE  TKE  "1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea"
  ligand  39  23  .  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_TKE
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
 TKE  C2   C  CR16  0  -0.287  -2.9804   9.5985  11.2532
 TKE  C3   C  CR16  0  -0.214  -3.7721  10.1146  10.2383
 TKE  C4   C  CR6   0  -0.228  -4.2402  11.4170  10.3315
 TKE  C5   C  CR16  0  -0.218  -3.9260  12.2073  11.4279
 TKE  C10  C  CR16  0  -0.284  -3.7016   3.5549  14.3925
 TKE  C11  C  CR16  0  -0.202  -3.9640   2.4113  15.1232
 TKE  C6   C  CR16  0  -0.274  -3.1545  11.6768  12.4500
 TKE  C7   C  CH2   0  -0.237  -3.4473   6.7625  14.5261
 TKE  N1   N  NH1   0  -0.612  -3.1135   8.0009  13.8590
 TKE  O1   O  OS    0  -0.647  -6.6738   1.1133  17.5766
 TKE  O    O  OS    0  -0.662  -4.2512   0.5007  17.4860
 TKE  N2   N  NC2   0  -0.888  -5.6913  -0.2788  15.6179
 TKE  C12  C  CR6   0  -0.221  -5.1711   2.3076  15.8043
 TKE  C13  C  CR16  0  -0.218  -6.1128   3.3224  15.7537
 TKE  C14  C  CR16  0  -0.293  -5.8320   4.4638  15.0168
 TKE  C9   C  CR6   0   0.131  -4.6268   4.5976  14.3366
 TKE  C8   C  CH2   0  -0.546  -4.2867   5.8685  13.6153
 TKE  C    C  C     0   0.385  -2.0257   8.7285  14.1100
 TKE  S    S  S1    0  -0.429  -0.8650   8.2993  15.2506
 TKE  C1   C  CR6   0   0.283  -2.6797  10.3713  12.3721
 TKE  I    I  I     0   0.063  -5.4256  12.2074   8.7874
 TKE  H1   H  HCR6  0   0.295  -2.5881   8.5943  11.1556
 TKE  H2   H  HCR6  0   0.286  -3.9981   9.4973   9.3796
 TKE  H3   H  HCR6  0   0.285  -4.2821  13.2253  11.5066
 TKE  H4   H  HCR6  0   0.266  -2.7605   3.6414  13.8629
 TKE  H5   H  HCR6  0   0.283  -3.2338   1.6136  15.1599
 TKE  H6   H  HCR6  0   0.283  -2.9207  12.2855  13.3143
 TKE  H7   H  HCH2  0   0.258  -2.5211   6.2584  14.7967
 TKE  H8   H  HCH2  0   0.249  -3.9887   6.9644  15.4554
 TKE  H9   H  HNH1  0   0.417  -3.8407   8.4031  13.2834
 TKE  H10  H  HNC2  0   0.416  -5.5873  -1.2178  15.9926
 TKE  H11  H  HNC2  0   0.414  -6.5836  -0.1872  15.1419
 TKE  H12  H  HCR6  0   0.280  -7.0532   3.2381  16.2807
 TKE  H13  H  HCR6  0   0.264  -6.5623   5.2628  14.9774
 TKE  H14  H  HCH2  0   0.265  -5.2016   6.3871  13.3185
 TKE  H15  H  HCH2  0   0.265  -3.7245   5.6495  12.7049
 TKE  H16  H  HNH1  0   0.415  -1.1294  10.4773  13.7466
 TKE  N    N  NH1   0  -0.701  -1.8629   9.8744  13.4053
 TKE  S1   S  S     0   1.358  -5.4739   0.8705  16.7879

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
 TKE  I    C4   single    2.101  0.020  2.101
 TKE  C3   C4   aromatic  1.387  0.020  1.387
 TKE  C3   C2   aromatic  1.387  0.020  1.387
 TKE  C4   C5   aromatic  1.388  0.020  1.388
 TKE  C2   C1   aromatic  1.393  0.020  1.393
 TKE  C5   C6   aromatic  1.386  0.020  1.386
 TKE  C1   C6   aromatic  1.391  0.020  1.391
 TKE  C1   N    single    1.408  0.020  1.408
 TKE  N1   C    single    1.333  0.020  1.333
 TKE  N1   C7   single    1.446  0.020  1.446
 TKE  N    C    single    1.355  0.020  1.355
 TKE  C8   C7   single    1.528  0.020  1.528
 TKE  C8   C9   single    1.500  0.020  1.500
 TKE  C    S    double    1.683  0.020  1.683
 TKE  C9   C10  aromatic  1.395  0.020  1.395
 TKE  C9   C14  aromatic  1.390  0.020  1.390
 TKE  C10  C11  aromatic  1.382  0.020  1.382
 TKE  C14  C13  aromatic  1.387  0.020  1.387
 TKE  C11  C12  aromatic  1.390  0.020  1.390
 TKE  C13  C12  aromatic  1.385  0.020  1.385
 TKE  C12  S1   single    1.768  0.020  1.768
 TKE  N2   S1   single    1.654  0.020  1.654
 TKE  O1   S1   double    1.456  0.020  1.456
 TKE  S1   O    double    1.456  0.020  1.456
 TKE  C2   H1   single    0.930  0.020  1.080
 TKE  C3   H2   single    0.930  0.020  1.080
 TKE  C5   H3   single    0.930  0.020  1.080
 TKE  C10  H4   single    0.930  0.020  1.080
 TKE  C11  H5   single    0.930  0.020  1.080
 TKE  C6   H6   single    0.930  0.020  1.080
 TKE  C7   H7   single    0.970  0.020  1.090
 TKE  C7   H8   single    0.970  0.020  1.090
 TKE  N1   H9   single    0.860  0.020  1.020
 TKE  N2   H10  single    0.890  0.020  1.040
 TKE  N2   H11  single    0.890  0.020  1.040
 TKE  C13  H12  single    0.930  0.020  1.080
 TKE  C14  H13  single    0.930  0.020  1.080
 TKE  C8   H14  single    0.970  0.020  1.090
 TKE  C8   H15  single    0.970  0.020  1.090
 TKE  N    H16  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
 TKE  H1   C2   C1   120.59  3.000
 TKE  H1   C2   C3   119.09  3.000
 TKE  C1   C2   C3   120.31  3.000
 TKE  H2   C3   C4   121.25  3.000
 TKE  H2   C3   C2   119.21  3.000
 TKE  C4   C3   C2   119.53  3.000
 TKE  I    C4   C5   119.62  3.000
 TKE  C5   C4   C3   120.76  3.000
 TKE  I    C4   C3   119.62  3.000
 TKE  H3   C5   C6   119.33  3.000
 TKE  H3   C5   C4   121.27  3.000
 TKE  C6   C5   C4   119.39  3.000
 TKE  H4   C10  C9   119.79  3.000
 TKE  H4   C10  C11  119.30  3.000
 TKE  C9   C10  C11  120.91  3.000
 TKE  H5   C11  C12  120.96  3.000
 TKE  H5   C11  C10  119.98  3.000
 TKE  C12  C11  C10  119.06  3.000
 TKE  H6   C6   C1   119.90  3.000
 TKE  H6   C6   C5   119.59  3.000
 TKE  C1   C6   C5   120.51  3.000
 TKE  H8   C7   H7   107.17  3.000
 TKE  H8   C7   C8   110.03  3.000
 TKE  H7   C7   C8   110.16  3.000
 TKE  H8   C7   N1   110.37  3.000
 TKE  H7   C7   N1   108.35  3.000
 TKE  C8   C7   N1   110.68  3.000
 TKE  H9   N1   C    118.50  3.000
 TKE  H9   N1   C7   115.94  3.000
 TKE  C    N1   C7   124.70  3.000
 TKE  H11  N2   H10  110.25  3.000
 TKE  H11  N2   S1   112.60  3.000
 TKE  H10  N2   S1   111.57  3.000
 TKE  C13  C12  S1   119.96  3.000
 TKE  S1   C12  C11  118.82  3.000
 TKE  C13  C12  C11  121.19  3.000
 TKE  H12  C13  C14  119.93  3.000
 TKE  H12  C13  C12  121.09  3.000
 TKE  C14  C13  C12  118.98  3.000
 TKE  H13  C14  C9   119.72  3.000
 TKE  H13  C14  C13  119.32  3.000
 TKE  C9   C14  C13  120.96  3.000
 TKE  C8   C9   C14  120.87  3.000
 TKE  C14  C9   C10  118.90  3.000
 TKE  C8   C9   C10  120.14  3.000
 TKE  H15  C8   H14  107.44  3.000
 TKE  H15  C8   C9   110.34  3.000
 TKE  H14  C8   C9   110.05  3.000
 TKE  H15  C8   C7   109.36  3.000
 TKE  H14  C8   C7   110.14  3.000
 TKE  C9   C8   C7   109.50  3.000
 TKE  N    C    S    119.03  3.000
 TKE  S    C    N1   123.46  3.000
 TKE  N    C    N1   117.50  3.000
 TKE  N    C1   C6   119.22  3.000
 TKE  N    C1   C2   121.27  3.000
 TKE  C6   C1   C2   119.47  3.000
 TKE  H16  N    C1   117.33  3.000
 TKE  H16  N    C    114.62  3.000
 TKE  C1   N    C    127.63  3.000
 TKE  C12  S1   N2   101.17  3.000
 TKE  N2   S1   O    105.85  3.000
 TKE  C12  S1   O    109.24  3.000
 TKE  O    S1   O1   118.34  3.000
 TKE  N2   S1   O1   112.99  3.000
 TKE  C12  S1   O1   107.88  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
 TKE  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 TKE  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 TKE  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 TKE  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 TKE  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 TKE  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 TKE  CONST_07  C13  C14  C9   C10     0.00   0.0  0
 TKE  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 TKE  CONST_09  C14  C9   C10  C11     0.00   0.0  0
 TKE  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 TKE  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 TKE  CONST_12  C9   C14  C13  C12     0.00   0.0  0
 TKE  CONST_13  I    C4   C3   C2    180.00   0.0  0
 TKE  CONST_14  N    C1   C2   C3    180.00   0.0  0
 TKE  CONST_15  N    C1   C6   C5    180.00   0.0  0
 TKE  CONST_16  S1   C12  C11  C10   180.00   0.0  0
 TKE  CONST_17  C8   C9   C10  C11   180.00   0.0  0
 TKE  CONST_18  I    C4   C5   C6    180.00   0.0  0
 TKE  CONST_19  C14  C13  C12  S1    180.00   0.0  0
 TKE  CONST_20  C8   C9   C14  C13   180.00   0.0  0
 TKE  CONST_21  H6   C6   C1   C2    180.00   0.0  0
 TKE  CONST_22  H3   C5   C4   C3    180.00   0.0  0
 TKE  CONST_23  H1   C2   C3   C4    180.00   0.0  0
 TKE  CONST_24  H6   C6   C5   C4    180.00   0.0  0
 TKE  CONST_25  H2   C3   C4   C5    180.00   0.0  0
 TKE  CONST_26  H13  C14  C9   C10   180.00   0.0  0
 TKE  CONST_27  H12  C13  C12  C11   180.00   0.0  0
 TKE  CONST_28  H1   C2   C1   C6    180.00   0.0  0
 TKE  CONST_29  H4   C10  C11  C12   180.00   0.0  0
 TKE  CONST_30  H13  C14  C13  C12   180.00   0.0  0
 TKE  CONST_31  H5   C11  C12  C13   180.00   0.0  0
 TKE  CONST_32  H4   C10  C9   C14   180.00   0.0  0
 TKE  CONST_33  H5   C11  C10  C9    180.00   0.0  0
 TKE  CONST_34  H12  C13  C14  C9    180.00   0.0  0
 TKE  CONST_35  H2   C3   C2   C1    180.00   0.0  0
 TKE  CONST_36  H3   C5   C6   C1    180.00   0.0  0
 TKE  CONST_41  C1   N    C    N1      0.00   0.0  0
 TKE  CONST_42  C1   N    C    S     180.00   0.0  0
 TKE  CONST_43  N    C    N1   C7    180.00   0.0  0
 TKE  CONST_44  S    C    N1   C7      0.00   0.0  0
 TKE  CONST_45  H16  N    C    N1    180.00   0.0  0
 TKE  CONST_46  H9   N1   C    S     180.00   0.0  0
 TKE  CONST_47  H16  N    C    S       0.00   0.0  0
 TKE  CONST_48  H9   N1   C    N       0.00   0.0  0
 TKE  Var_01    C7   C8   C9   C10   -81.64  30.0  2
 TKE  Var_02    N2   S1   C12  C11   -71.41  30.0  2
 TKE  Var_03    O1   S1   C12  C11   169.78  30.0  2
 TKE  Var_04    O    S1   C12  C11    39.92  30.0  2
 TKE  Var_05    C14  C9   C8   C7     94.94  30.0  2
 TKE  Var_06    C13  C12  S1   O1     -8.36  30.0  2
 TKE  Var_07    C13  C12  S1   O    -138.22  30.0  2
 TKE  Var_08    C13  C12  S1   N2    110.45  30.0  2
 TKE  Var_09    H14  C8   C9   C10   157.16  30.0  2
 TKE  Var_10    H15  C8   C9   C10    38.77  30.0  2
 TKE  Var_11    H14  C8   C9   C14   -26.25  30.0  2
 TKE  Var_12    H15  C8   C9   C14  -144.64  30.0  2
 TKE  Var_13    C9   C8   C7   N1   -179.55  30.0  2
 TKE  Var_14    H10  N2   S1   C12   161.97  30.0  3
 TKE  Var_15    H11  N2   S1   C12   -73.44  30.0  3
 TKE  Var_16    H7   C7   C8   C9     60.64  30.0  3
 TKE  Var_17    H8   C7   C8   C9    -57.31  30.0  3
 TKE  Var_18    C    N1   C7   C8   -152.05  30.0  1
 TKE  Var_19    H14  C8   C7   N1    -58.41  30.0  2
 TKE  Var_20    H15  C8   C7   N1     59.44  30.0  2
 TKE  Var_21    H10  N2   S1   O1    -82.97  30.0  3
 TKE  Var_22    H11  N2   S1   O1     41.62  30.0  3
 TKE  Var_23    H10  N2   S1   O      48.06  30.0  3
 TKE  Var_24    H11  N2   S1   O     172.65  30.0  3
 TKE  Var_25    H9   N1   C7   C8     38.72  30.0  1
 TKE  Var_26    H7   C7   N1   C     -31.16  30.0  3
 TKE  Var_27    H8   C7   N1   C      85.90  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
 TKE  plan-1  C2   0.020
 TKE  plan-1  C3   0.020
 TKE  plan-1  C4   0.020
 TKE  plan-1  C5   0.020
 TKE  plan-1  C6   0.020
 TKE  plan-1  C1   0.020
 TKE  plan-1  I    0.020
 TKE  plan-1  H1   0.020
 TKE  plan-1  H2   0.020
 TKE  plan-1  H3   0.020
 TKE  plan-1  H6   0.020
 TKE  plan-1  N    0.020
 TKE  plan-2  C10  0.020
 TKE  plan-2  C11  0.020
 TKE  plan-2  C12  0.020
 TKE  plan-2  C13  0.020
 TKE  plan-2  C14  0.020
 TKE  plan-2  C9   0.020
 TKE  plan-2  C8   0.020
 TKE  plan-2  H4   0.020
 TKE  plan-2  H5   0.020
 TKE  plan-2  H12  0.020
 TKE  plan-2  H13  0.020
 TKE  plan-2  S1   0.020
 TKE  plan-3  C7   0.020
 TKE  plan-3  N1   0.020
 TKE  plan-3  C    0.020
 TKE  plan-3  S    0.020
 TKE  plan-3  C1   0.020
 TKE  plan-3  H9   0.020
 TKE  plan-3  H16  0.020
 TKE  plan-3  N    0.020

