# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:38:58 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: ~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCNC([SeH])=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
 TN8  TN8  "~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid"  ligand  39  23  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TN8
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
 TN8  C1   C   CH2   0  -0.256  -3.4925   6.5004  13.8293
 TN8  C6   C   CR6   0  -0.221  -5.0185   2.2181  15.9471
 TN8  C5   C   CR16  0  -0.216  -5.9706   2.9823  15.2901
 TN8  C4   C   CR16  0  -0.290  -5.5534   3.9304  14.3676
 TN8  C3   C   CR6   0   0.133  -4.2016   4.1236  14.1006
 TN8  C2   C   CH2   0  -0.556  -3.7546   5.1716  13.1233
 TN8  C8   C   CR16  0  -0.289  -3.2644   3.3469  14.7803
 TN8  C9   C   CR6   0   0.169  -2.2079  10.8635  12.1556
 TN8  C10  C   CR16  0  -0.273  -0.9284  11.3884  12.3518
 TN8  C11  C   CR16  0  -0.222  -0.7232  12.7571  12.4309
 TN8  C12  C   CR6   0  -0.232  -1.8056  13.6179  12.3108
 TN8  C13  C   CR16  0  -0.222  -3.0849  13.1222  12.1068
 TN8  C14  C   CR16  0  -0.268  -3.2799  11.7511  12.0300
 TN8  O1   O   OS    0  -0.646  -6.9017   1.2863  17.5033
 TN8  I    I   I     0   0.040  -1.4998  15.6960  12.4272
 TN8  C    C   C     0   0.288  -2.8222   8.7898  13.0120
 TN8  SE   SE  SE    0  -0.132  -3.1600   9.6363  14.7159
 TN8  N    N   NH1   0  -0.620  -3.0372   7.4723  12.8600
 TN8  C7   C   CR16  0  -0.205  -3.6627   2.3937  15.7006
 TN8  N1   N   NC2   0  -0.888  -5.3761  -0.3861  16.2371
 TN8  O    O   OS    0  -0.661  -4.5248   0.9029  18.1803
 TN8  H1   H   HCH2  0   0.251  -2.7502   6.3484  14.6195
 TN8  H2   H   HCH2  0   0.254  -4.4186   6.8354  14.3033
 TN8  H3   H   HCR6  0   0.281  -7.0258   2.8470  15.4840
 TN8  H4   H   HCR6  0   0.265  -6.2942   4.5252  13.8472
 TN8  H5   H   HCH2  0   0.271  -4.5158   5.3175  12.3543
 TN8  H6   H   HCH2  0   0.269  -2.8410   4.8427  12.6220
 TN8  H7   H   HCR6  0   0.266  -2.2083   3.4856  14.5834
 TN8  H8   H   HCR6  0   0.262  -0.0851  10.7156  12.4429
 TN8  H9   H   HCR6  0   0.277   0.2777  13.1359  12.5884
 TN8  H10  H   HCR6  0   0.277  -3.9332  13.7858  12.0056
 TN8  H11  H   HCR6  0   0.267  -4.2768  11.3643  11.8585
 TN8  H12  H   H     0   0.213  -3.3978   8.4295  15.4889
 TN8  H13  H   HNH1  0   0.402  -2.7785   7.1243  11.9473
 TN8  H14  H   HCR6  0   0.283  -2.9209   1.7974  16.2151
 TN8  H15  H   HNC2  0   0.417  -5.3467  -1.2085  16.8335
 TN8  H16  H   HNC2  0   0.414  -6.1083  -0.4849  15.5404
 TN8  S    S   S     0   1.359  -5.5246   1.0001  17.1272
 TN8  N2   N   N     0  -0.460  -2.3983   9.4942  12.0367

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
 TN8  C13  C14  aromatic  1.387  0.020  1.387
 TN8  C13  C12  aromatic  1.387  0.020  1.387
 TN8  C14  C9   aromatic  1.397  0.020  1.397
 TN8  I    C12  single    2.104  0.020  2.104
 TN8  C12  C11  aromatic  1.388  0.020  1.388
 TN8  C9   N2   single    1.388  0.020  1.388
 TN8  C9   C10  aromatic  1.397  0.020  1.397
 TN8  N2   C    double    1.276  0.020  1.276
 TN8  C11  C10  aromatic  1.386  0.020  1.386
 TN8  N    C    single    1.344  0.020  1.344
 TN8  N    C1   single    1.446  0.020  1.446
 TN8  C    SE   single    1.932  0.020  1.932
 TN8  C2   C1   single    1.527  0.020  1.527
 TN8  C2   C3   single    1.501  0.020  1.501
 TN8  C3   C8   aromatic  1.394  0.020  1.394
 TN8  C3   C4   aromatic  1.391  0.020  1.391
 TN8  C8   C7   aromatic  1.384  0.020  1.384
 TN8  C4   C5   aromatic  1.387  0.020  1.387
 TN8  C7   C6   aromatic  1.389  0.020  1.389
 TN8  C5   C6   aromatic  1.386  0.020  1.386
 TN8  C6   S    single    1.770  0.020  1.770
 TN8  N1   S    single    1.654  0.020  1.654
 TN8  O1   S    double    1.456  0.020  1.456
 TN8  S    O    double    1.455  0.020  1.455
 TN8  C1   H1   single    0.939  0.020  1.096
 TN8  C1   H2   single    0.939  0.020  1.096
 TN8  C5   H3   single    0.929  0.020  1.085
 TN8  C4   H4   single    0.929  0.020  1.085
 TN8  C2   H5   single    0.939  0.020  1.096
 TN8  C2   H6   single    0.939  0.020  1.096
 TN8  C8   H7   single    0.929  0.020  1.085
 TN8  C10  H8   single    0.929  0.020  1.085
 TN8  C11  H9   single    0.929  0.020  1.085
 TN8  C13  H10  single    0.929  0.020  1.085
 TN8  C14  H11  single    0.929  0.020  1.085
 TN8  SE   H12  single    1.444  0.020  1.000
 TN8  N    H13  single    0.868  0.020  1.013
 TN8  C7   H14  single    0.929  0.020  1.085
 TN8  N1   H15  single    0.868  0.020  1.013
 TN8  N1   H16  single    0.868  0.020  1.013

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
 TN8  H2   C1   H1   107.70  3.000
 TN8  H2   C1   N    110.58  3.000
 TN8  H1   C1   N    111.32  3.000
 TN8  H2   C1   C2   108.77  3.000
 TN8  H1   C1   C2   109.22  3.000
 TN8  N    C1   C2   109.20  3.000
 TN8  S    C6   C7   118.97  3.000
 TN8  S    C6   C5   119.93  3.000
 TN8  C7   C6   C5   121.10  3.000
 TN8  H3   C5   C4   119.89  3.000
 TN8  H3   C5   C6   121.08  3.000
 TN8  C4   C5   C6   119.04  3.000
 TN8  H4   C4   C3   119.73  3.000
 TN8  H4   C4   C5   119.29  3.000
 TN8  C3   C4   C5   120.98  3.000
 TN8  C8   C3   C2   120.41  3.000
 TN8  C8   C3   C4   118.83  3.000
 TN8  C2   C3   C4   120.75  3.000
 TN8  H6   C2   H5   107.46  3.000
 TN8  H6   C2   C3   109.73  3.000
 TN8  H5   C2   C3   110.13  3.000
 TN8  H6   C2   C1   109.30  3.000
 TN8  H5   C2   C1   109.20  3.000
 TN8  C3   C2   C1   110.95  3.000
 TN8  H7   C8   C7   119.33  3.000
 TN8  H7   C8   C3   119.70  3.000
 TN8  C7   C8   C3   120.97  3.000
 TN8  N2   C9   C14  120.92  3.000
 TN8  N2   C9   C10  120.57  3.000
 TN8  C14  C9   C10  118.47  3.000
 TN8  H8   C10  C11  119.57  3.000
 TN8  H8   C10  C9   119.46  3.000
 TN8  C11  C10  C9   120.97  3.000
 TN8  H9   C11  C12  121.12  3.000
 TN8  H9   C11  C10  119.41  3.000
 TN8  C12  C11  C10  119.47  3.000
 TN8  I    C12  C13  119.68  3.000
 TN8  I    C12  C11  119.63  3.000
 TN8  C13  C12  C11  120.68  3.000
 TN8  H10  C13  C14  119.40  3.000
 TN8  H10  C13  C12  121.19  3.000
 TN8  C14  C13  C12  119.41  3.000
 TN8  H11  C14  C13  119.42  3.000
 TN8  H11  C14  C9   119.57  3.000
 TN8  C13  C14  C9   121.00  3.000
 TN8  N    C    SE   120.09  3.000
 TN8  SE   C    N2   119.37  3.000
 TN8  N    C    N2   120.54  3.000
 TN8  H12  SE   C     97.70  3.000
 TN8  H13  N    C    113.52  3.000
 TN8  H13  N    C1   117.03  3.000
 TN8  C    N    C1   129.31  3.000
 TN8  H14  C7   C8   119.91  3.000
 TN8  H14  C7   C6   121.01  3.000
 TN8  C8   C7   C6   119.09  3.000
 TN8  H16  N1   H15  110.16  3.000
 TN8  H16  N1   S    112.71  3.000
 TN8  H15  N1   S    111.40  3.000
 TN8  O    S    N1   105.77  3.000
 TN8  O    S    O1   118.42  3.000
 TN8  N1   S    O1   112.87  3.000
 TN8  O    S    C6   109.39  3.000
 TN8  O1   S    C6   107.90  3.000
 TN8  N1   S    C6   101.09  3.000
 TN8  C    N2   C9   121.67  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
 TN8  CONST_01  C3   C8   C7   C6      0.00   0.0  0
 TN8  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 TN8  CONST_03  C8   C3   C4   C5      0.00   0.0  0
 TN8  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 TN8  CONST_05  C7   C8   C3   C4      0.00   0.0  0
 TN8  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 TN8  CONST_07  C12  C13  C14  C9      0.00   0.0  0
 TN8  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 TN8  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 TN8  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 TN8  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 TN8  CONST_12  C14  C9   C10  C11     0.00   0.0  0
 TN8  CONST_13  C2   C3   C4   C5    180.00   0.0  0
 TN8  CONST_14  S    C6   C5   C4    180.00   0.0  0
 TN8  CONST_15  C7   C8   C3   C2    180.00   0.0  0
 TN8  CONST_16  S    C6   C7   C8    180.00   0.0  0
 TN8  CONST_17  I    C12  C11  C10   180.00   0.0  0
 TN8  CONST_18  N2   C9   C10  C11   180.00   0.0  0
 TN8  CONST_19  N2   C9   C14  C13   180.00   0.0  0
 TN8  CONST_20  I    C12  C13  C14   180.00   0.0  0
 TN8  CONST_21  H7   C8   C7   C6    180.00   0.0  0
 TN8  CONST_22  H4   C4   C5   C6    180.00   0.0  0
 TN8  CONST_23  H14  C7   C6   C5    180.00   0.0  0
 TN8  CONST_24  H7   C8   C3   C4    180.00   0.0  0
 TN8  CONST_25  H14  C7   C8   C3    180.00   0.0  0
 TN8  CONST_26  H3   C5   C4   C3    180.00   0.0  0
 TN8  CONST_27  H4   C4   C3   C8    180.00   0.0  0
 TN8  CONST_28  H10  C13  C14  C9    180.00   0.0  0
 TN8  CONST_29  H9   C11  C10  C9    180.00   0.0  0
 TN8  CONST_30  H11  C14  C9   C10   180.00   0.0  0
 TN8  CONST_31  H10  C13  C12  C11   180.00   0.0  0
 TN8  CONST_32  H11  C14  C13  C12   180.00   0.0  0
 TN8  CONST_33  H8   C10  C11  C12   180.00   0.0  0
 TN8  CONST_34  H9   C11  C12  C13   180.00   0.0  0
 TN8  CONST_35  H8   C10  C9   C14   180.00   0.0  0
 TN8  CONST_36  H3   C5   C6   C7    180.00   0.0  0
 TN8  CONST_37  N    C    N2   C9    180.00   0.0  0
 TN8  CONST_38  SE   C    N2   C9      0.00   0.0  0
 TN8  CONST_39  N2   C    N    C1    180.00   0.0  0
 TN8  CONST_40  SE   C    N    C1      0.00   0.0  0
 TN8  CONST_41  H13  N    C    N2      0.00   0.0  0
 TN8  CONST_42  H13  N    C    SE    180.00   0.0  0
 TN8  Var_01    C8   C3   C2   C1    -87.37  30.0  2
 TN8  Var_02    C4   C3   C2   C1     91.14  30.0  2
 TN8  Var_03    N1   S    C6   C5    101.71  30.0  2
 TN8  Var_04    O1   S    C6   C5    -16.95  30.0  2
 TN8  Var_05    O    S    C6   C5   -147.03  30.0  2
 TN8  Var_06    C    N2   C9   C10   100.81  30.0  2
 TN8  Var_07    C    N2   C9   C14   -81.72  30.0  2
 TN8  Var_08    C7   C6   S    O1    162.79  30.0  2
 TN8  Var_09    N1   S    C6   C7    -78.56  30.0  2
 TN8  Var_10    O    S    C6   C7     32.70  30.0  2
 TN8  Var_11    H5   C2   C3   C4    -29.89  30.0  2
 TN8  Var_12    H6   C2   C3   C4   -147.98  30.0  2
 TN8  Var_13    H5   C2   C3   C8    151.60  30.0  2
 TN8  Var_14    H6   C2   C3   C8     33.52  30.0  2
 TN8  Var_15    N    C1   C2   C3    178.77  30.0  3
 TN8  Var_16    H15  N1   S    C6    162.16  30.0  3
 TN8  Var_17    H16  N1   S    C6    -73.41  30.0  3
 TN8  Var_18    H1   C1   C2   C3     56.82  30.0  3
 TN8  Var_19    H2   C1   C2   C3    -60.47  30.0  3
 TN8  Var_20    C    N    C1   C2    172.57  30.0  1
 TN8  Var_21    H13  N    C1   C2    -12.02  30.0  1
 TN8  Var_22    H15  N1   S    O1    -82.83  30.0  3
 TN8  Var_23    H16  N1   S    O1     41.60  30.0  3
 TN8  Var_24    H1   C1   N    C     -66.76  30.0  3
 TN8  Var_25    H2   C1   N    C      52.92  30.0  3
 TN8  Var_26    H5   C2   C1   N     -59.66  30.0  2
 TN8  Var_27    H6   C2   C1   N      57.63  30.0  2
 TN8  Var_28    H15  N1   S    O      48.15  30.0  3
 TN8  Var_29    H16  N1   S    O     172.58  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
 TN8  plan-1  C6   0.020
 TN8  plan-1  C5   0.020
 TN8  plan-1  C4   0.020
 TN8  plan-1  C3   0.020
 TN8  plan-1  C2   0.020
 TN8  plan-1  C8   0.020
 TN8  plan-1  C7   0.020
 TN8  plan-1  H3   0.020
 TN8  plan-1  H4   0.020
 TN8  plan-1  H7   0.020
 TN8  plan-1  H14  0.020
 TN8  plan-1  S    0.020
 TN8  plan-2  C9   0.020
 TN8  plan-2  C10  0.020
 TN8  plan-2  C11  0.020
 TN8  plan-2  C12  0.020
 TN8  plan-2  C13  0.020
 TN8  plan-2  C14  0.020
 TN8  plan-2  I    0.020
 TN8  plan-2  H8   0.020
 TN8  plan-2  H9   0.020
 TN8  plan-2  H10  0.020
 TN8  plan-2  H11  0.020
 TN8  plan-2  N2   0.020
 TN8  plan-3  C1   0.020
 TN8  plan-3  C9   0.020
 TN8  plan-3  C    0.020
 TN8  plan-3  SE   0.020
 TN8  plan-3  N    0.020
 TN8  plan-3  H13  0.020
 TN8  plan-3  N2   0.020

