# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 15:43:33 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)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
 5OT  5OT  1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea  ligand  33  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5OT
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
 5OT  CAP  C  CR16  0  -0.223   2.9591  -0.8704   0.3552
 5OT  CAO  C  CR6   0  -0.226   4.3146  -0.8105   0.0807
 5OT  IAQ  I  I     0   0.058   5.3882   0.9147   0.6301
 5OT  CAN  C  CR16  0  -0.233   4.9848  -1.8608  -0.5324
 5OT  CAM  C  CR16  0  -0.245   4.2649  -2.9961  -0.8739
 5OT  CAL  C  CR16  0  -0.299   2.9022  -3.0722  -0.6269
 5OT  CAK  C  CR6   0   0.353   2.2484  -2.0088  -0.0176
 5OT  NAI  N  NH1   0  -0.726   0.8796  -2.1392   0.2771
 5OT  CAH  C  C     0   0.369  -0.1023  -1.2622  -0.0258
 5OT  SAJ  S  S1    0  -0.346   0.1477   0.1338  -0.9007
 5OT  NAG  N  NH1   0  -0.732  -1.3063  -1.6442   0.4696
 5OT  CAD  C  CR6   0   0.375  -2.5431  -1.0115   0.3051
 5OT  CAC  C  CR16  0  -0.250  -2.9915  -0.5541  -0.9332
 5OT  CAB  C  CR16  0  -0.237  -4.2394   0.0315  -1.0412
 5OT  CAA  C  CR6   0  -0.216  -5.0509   0.1439   0.0816
 5OT  SAR  S  S     0   1.362  -6.6589   0.8691  -0.0712
 5OT  OAS  O  OS    0  -0.657  -7.0837   1.2961   1.2513
 5OT  OAT  O  OS    0  -0.657  -6.6168   1.8226  -1.1670
 5OT  NAU  N  NC2   0  -0.879  -7.7012  -0.3158  -0.5314
 5OT  CAF  C  CR16  0  -0.228  -4.6244  -0.3296   1.3138
 5OT  CAE  C  CR16  0  -0.305  -3.3698  -0.9031   1.4209
 5OT  H1   H  HCR6  0   0.289   2.4518  -0.0590   0.8552
 5OT  H2   H  HCR6  0   0.281   6.0443  -1.8076  -0.7402
 5OT  H3   H  HCR6  0   0.275   4.7711  -3.8259  -1.3482
 5OT  H4   H  HCR6  0   0.280   2.3462  -3.9560  -0.9130
 5OT  H5   H  HNH1  0   0.418   0.6027  -3.0430   0.6357
 5OT  H8   H  HNH1  0   0.420  -1.2969  -2.3716   1.1717
 5OT  H9   H  HCR6  0   0.283  -2.3761  -0.6595  -1.8132
 5OT  H10  H  HCR6  0   0.287  -4.5723   0.3849  -2.0077
 5OT  H11  H  HNC2  0   0.417  -7.8150  -1.0524   0.1559
 5OT  H12  H  HNC2  0   0.416  -7.5106  -0.6985  -1.4507
 5OT  H13  H  HCR6  0   0.288  -5.2462  -0.2435   2.1941
 5OT  H14  H  HCR6  0   0.287  -3.0251  -1.2560   2.3844

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
 5OT  SAJ  CAH  double    1.666  0.020  1.666
 5OT  NAI  CAH  single    1.351  0.020  1.351
 5OT  NAI  CAK  single    1.406  0.020  1.406
 5OT  IAQ  CAO  single    2.105  0.020  2.105
 5OT  CAP  CAK  aromatic  1.393  0.020  1.393
 5OT  CAP  CAO  aromatic  1.384  0.020  1.384
 5OT  CAH  NAG  single    1.357  0.020  1.357
 5OT  CAK  CAL  aromatic  1.389  0.020  1.389
 5OT  CAO  CAN  aromatic  1.389  0.020  1.389
 5OT  NAG  CAD  single    1.399  0.020  1.399
 5OT  CAD  CAE  aromatic  1.393  0.020  1.393
 5OT  CAD  CAC  aromatic  1.394  0.020  1.394
 5OT  CAL  CAM  aromatic  1.387  0.020  1.387
 5OT  CAE  CAF  aromatic  1.384  0.020  1.384
 5OT  CAN  CAM  aromatic  1.387  0.020  1.387
 5OT  CAC  CAB  aromatic  1.383  0.020  1.383
 5OT  CAF  CAA  aromatic  1.387  0.020  1.387
 5OT  CAB  CAA  aromatic  1.390  0.020  1.390
 5OT  CAA  SAR  single    1.771  0.020  1.771
 5OT  NAU  SAR  single    1.644  0.020  1.644
 5OT  OAT  SAR  double    1.453  0.020  1.453
 5OT  SAR  OAS  double    1.453  0.020  1.453
 5OT  CAP  H1   single    0.930  0.020  1.080
 5OT  CAN  H2   single    0.930  0.020  1.080
 5OT  CAM  H3   single    0.930  0.020  1.080
 5OT  CAL  H4   single    0.930  0.020  1.080
 5OT  NAI  H5   single    0.860  0.020  1.020
 5OT  NAG  H8   single    0.860  0.020  1.020
 5OT  CAC  H9   single    0.930  0.020  1.080
 5OT  CAB  H10  single    0.930  0.020  1.080
 5OT  NAU  H11  single    0.890  0.020  1.040
 5OT  NAU  H12  single    0.890  0.020  1.040
 5OT  CAF  H13  single    0.930  0.020  1.080
 5OT  CAE  H14  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
 5OT  H1   CAP  CAK  119.90  3.000
 5OT  H1   CAP  CAO  121.29  3.000
 5OT  CAK  CAP  CAO  118.81  3.000
 5OT  CAN  CAO  IAQ  119.28  3.000
 5OT  CAN  CAO  CAP  121.83  3.000
 5OT  IAQ  CAO  CAP  118.89  3.000
 5OT  H2   CAN  CAM  120.11  3.000
 5OT  H2   CAN  CAO  121.37  3.000
 5OT  CAM  CAN  CAO  118.51  3.000
 5OT  H3   CAM  CAL  119.72  3.000
 5OT  H3   CAM  CAN  119.54  3.000
 5OT  CAL  CAM  CAN  120.73  3.000
 5OT  H4   CAL  CAK  119.94  3.000
 5OT  H4   CAL  CAM  120.16  3.000
 5OT  CAK  CAL  CAM  119.90  3.000
 5OT  NAI  CAK  CAL  118.63  3.000
 5OT  CAL  CAK  CAP  120.19  3.000
 5OT  NAI  CAK  CAP  121.09  3.000
 5OT  H5   NAI  CAH  117.44  3.000
 5OT  H5   NAI  CAK  115.07  3.000
 5OT  CAH  NAI  CAK  126.89  3.000
 5OT  NAG  CAH  SAJ  124.10  3.000
 5OT  NAG  CAH  NAI  112.36  3.000
 5OT  SAJ  CAH  NAI  123.54  3.000
 5OT  H8   NAG  CAD  114.53  3.000
 5OT  H8   NAG  CAH  116.61  3.000
 5OT  CAD  NAG  CAH  127.90  3.000
 5OT  CAE  CAD  CAC  119.68  3.000
 5OT  CAC  CAD  NAG  122.49  3.000
 5OT  CAE  CAD  NAG  117.76  3.000
 5OT  H9   CAC  CAB  119.50  3.000
 5OT  H9   CAC  CAD  120.59  3.000
 5OT  CAB  CAC  CAD  119.91  3.000
 5OT  H10  CAB  CAA  121.05  3.000
 5OT  H10  CAB  CAC  119.08  3.000
 5OT  CAA  CAB  CAC  119.87  3.000
 5OT  CAF  CAA  SAR  119.71  3.000
 5OT  SAR  CAA  CAB  119.58  3.000
 5OT  CAF  CAA  CAB  120.70  3.000
 5OT  NAU  SAR  OAT  106.28  3.000
 5OT  OAT  SAR  OAS  120.13  3.000
 5OT  NAU  SAR  OAS  106.33  3.000
 5OT  OAS  SAR  CAA  107.89  3.000
 5OT  OAT  SAR  CAA  107.91  3.000
 5OT  NAU  SAR  CAA  107.74  3.000
 5OT  H12  NAU  H11  111.20  3.000
 5OT  H12  NAU  SAR  114.00  3.000
 5OT  H11  NAU  SAR  113.90  3.000
 5OT  H13  CAF  CAE  119.43  3.000
 5OT  H13  CAF  CAA  121.28  3.000
 5OT  CAE  CAF  CAA  119.27  3.000
 5OT  H14  CAE  CAF  119.53  3.000
 5OT  H14  CAE  CAD  119.91  3.000
 5OT  CAF  CAE  CAD  120.56  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
 5OT  CONST_01  CAM  CAL  CAK  CAP    0.00   0.0  0
 5OT  CONST_02  CAM  CAN  CAO  CAP    0.00   0.0  0
 5OT  CONST_03  CAL  CAK  CAP  CAO    0.00   0.0  0
 5OT  CONST_04  CAL  CAM  CAN  CAO    0.00   0.0  0
 5OT  CONST_05  CAK  CAP  CAO  CAN    0.00   0.0  0
 5OT  CONST_06  CAK  CAL  CAM  CAN    0.00   0.0  0
 5OT  CONST_07  CAA  CAF  CAE  CAD    0.00   0.0  0
 5OT  CONST_08  CAA  CAB  CAC  CAD    0.00   0.0  0
 5OT  CONST_09  CAF  CAE  CAD  CAC    0.00   0.0  0
 5OT  CONST_10  CAF  CAA  CAB  CAC    0.00   0.0  0
 5OT  CONST_11  CAE  CAD  CAC  CAB    0.00   0.0  0
 5OT  CONST_12  CAE  CAF  CAA  CAB    0.00   0.0  0
 5OT  CONST_13  NAI  CAK  CAP  CAO  180.00   0.0  0
 5OT  CONST_14  CAK  CAP  CAO  IAQ  180.00   0.0  0
 5OT  CONST_15  CAM  CAN  CAO  IAQ  180.00   0.0  0
 5OT  CONST_16  NAI  CAK  CAL  CAM  180.00   0.0  0
 5OT  CONST_17  CAF  CAE  CAD  NAG  180.00   0.0  0
 5OT  CONST_18  CAB  CAC  CAD  NAG  180.00   0.0  0
 5OT  CONST_19  SAR  CAA  CAB  CAC  180.00   0.0  0
 5OT  CONST_20  CAE  CAF  CAA  SAR  180.00   0.0  0
 5OT  CONST_21  H4   CAL  CAK  CAP  180.00   0.0  0
 5OT  CONST_22  H2   CAN  CAO  CAP  180.00   0.0  0
 5OT  CONST_23  H3   CAM  CAN  CAO  180.00   0.0  0
 5OT  CONST_24  H1   CAP  CAO  CAN  180.00   0.0  0
 5OT  CONST_25  H13  CAF  CAE  CAD  180.00   0.0  0
 5OT  CONST_26  H10  CAB  CAC  CAD  180.00   0.0  0
 5OT  CONST_27  H14  CAE  CAD  CAC  180.00   0.0  0
 5OT  CONST_28  H9   CAC  CAB  CAA  180.00   0.0  0
 5OT  CONST_35  SAJ  CAH  NAI  CAK    0.00   0.0  0
 5OT  CONST_36  NAG  CAH  NAI  CAK  180.00   0.0  0
 5OT  CONST_37  CAD  NAG  CAH  NAI  180.00   0.0  0
 5OT  CONST_38  CAD  NAG  CAH  SAJ    0.00   0.0  0
 5OT  Var_01    NAU  SAR  CAA  CAB   85.53  30.0  2
 5OT  Var_02    H11  NAU  SAR  CAA   64.30  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
 5OT  plan-1  CAP  0.020
 5OT  plan-1  CAO  0.020
 5OT  plan-1  IAQ  0.020
 5OT  plan-1  CAN  0.020
 5OT  plan-1  CAM  0.020
 5OT  plan-1  CAL  0.020
 5OT  plan-1  CAK  0.020
 5OT  plan-1  NAI  0.020
 5OT  plan-1  H1   0.020
 5OT  plan-1  H2   0.020
 5OT  plan-1  H3   0.020
 5OT  plan-1  H4   0.020
 5OT  plan-2  NAG  0.020
 5OT  plan-2  CAD  0.020
 5OT  plan-2  CAC  0.020
 5OT  plan-2  CAB  0.020
 5OT  plan-2  CAA  0.020
 5OT  plan-2  SAR  0.020
 5OT  plan-2  CAF  0.020
 5OT  plan-2  CAE  0.020
 5OT  plan-2  H9   0.020
 5OT  plan-2  H10  0.020
 5OT  plan-2  H13  0.020
 5OT  plan-2  H14  0.020
 5OT  plan-3  CAK  0.020
 5OT  plan-3  NAI  0.020
 5OT  plan-3  CAH  0.020
 5OT  plan-3  SAJ  0.020
 5OT  plan-3  NAG  0.020
 5OT  plan-3  CAD  0.020
 5OT  plan-3  H5   0.020
 5OT  plan-3  H8   0.020

