# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:40:15 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1\C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O
#
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
 3T0  3T0  (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione  ligand  41  25  .  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_3T0
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
 3T0  CAA   C   CH3   0  -0.442  -2.4408   4.4804  -0.8627
 3T0  OAD   O   O     0  -0.411   1.8583   1.3043   1.9975
 3T0  CAF   C   C1    0  -0.213  -0.8142   1.1331   0.9077
 3T0  CAG   C   CR16  0  -0.285   5.8255   1.4606  -0.3343
 3T0  CAH   C   CR16  0  -0.286   5.8453  -0.6682  -1.4168
 3T0  CAI   C   CR16  0  -0.212  -4.8085   1.0307  -0.5395
 3T0  CAJ   C   CR16  0  -0.279   4.9694   0.9607   0.6358
 3T0  CAK   C   CR16  0  -0.281   4.9896  -1.1721  -0.4479
 3T0  CAL   C   CR16  0  -0.374  -4.0426   2.1777  -0.6843
 3T0  CAM   C   CR16  0  -0.264  -2.9695  -0.0618   0.5585
 3T0  CAN   C   CH2   0  -0.436   3.6021  -0.9003   1.6370
 3T0  OAO   O   O2    0  -0.456  -1.9258   3.2744  -0.3232
 3T0  SAP   S   S2    0   0.131  -0.0886  -1.4463   0.1685
 3T0  CAQ   C   CR6   0   0.089   6.2791   0.6551  -1.3767
 3T0  CAR   C   CR6   0  -0.127  -4.2708  -0.0819   0.0862
 3T0  CAS   C   CR6   0   0.118   4.5394  -0.3620   0.5901
 3T0  CAT   C   CR6   0  -0.018  -2.1818   1.0776   0.4074
 3T0  CAU   C   CR6   0   0.383  -2.7338   2.2154  -0.2134
 3T0  CAV   C   CR5   0   0.423   1.5909  -1.8544   0.5633
 3T0  CAW   C   CR5   0   0.675   1.4468   0.3163   1.4388
 3T0  CAX   C   CR5   0  -0.293   0.0842   0.1425   0.8862
 3T0  NAY   N   NR5   0  -0.535   2.2012  -0.8172   1.2245
 3T0  HAA   H   HCH3  0   0.238  -2.7418   4.3602  -1.9055
 3T0  HAAA  H   HCH3  0   0.238  -3.2903   4.8497  -0.2843
 3T0  HAAB  H   HCH3  0   0.267  -1.6340   5.2057  -0.8099
 3T0  HAB   H   HCH3  0   0.249   8.2629   1.1349  -2.0458
 3T0  HABA  H   HCH3  0   0.244   7.1822   0.6191  -3.3323
 3T0  HABB  H   HCH3  0   0.244   7.0273   2.2341  -2.6369
 3T0  HAF   H   H     0   0.295  -0.4759   2.0735   1.3289
 3T0  HAG   H   HCR6  0   0.248   6.1469   2.4938  -0.2764
 3T0  HAH   H   HCR6  0   0.248   6.1857  -1.3180  -2.2144
 3T0  HAI   H   HCR6  0   0.290  -5.8223   1.0252  -0.9162
 3T0  HAJ   H   HCR6  0   0.252   4.6317   1.6072   1.4360
 3T0  HAK   H   HCR6  0   0.252   4.6740  -2.2068  -0.5031
 3T0  HAL   H   HCR6  0   0.300  -4.4872   3.0323  -1.1742
 3T0  HAM   H   HCR6  0   0.289  -2.5764  -0.9167   1.0935
 3T0  HAN   H   HCH2  0   0.298   3.8179  -1.9442   1.8565
 3T0  HANA  H   HCH2  0   0.296   3.6992  -0.3462   2.5690
 3T0  BRAE  BR  BR    0  -0.041  -5.3222  -1.6316   0.3152
 3T0  OAC   O   O     0  -0.400   2.0928  -2.9083   0.2847
 3T0  CAB   C   CH3   0  -0.720   7.2329   1.1891  -2.4051

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
 3T0  CAA   OAO   single    1.418  0.020  1.418
 3T0  CAA   HAA   single    0.970  0.020  1.090
 3T0  CAA   HAAA  single    0.970  0.020  1.090
 3T0  CAA   HAAB  single    0.970  0.020  1.090
 3T0  CAB   HAB   single    0.970  0.020  1.090
 3T0  CAB   HABA  single    0.970  0.020  1.090
 3T0  CAB   HABB  single    0.970  0.020  1.090
 3T0  OAD   CAW   double    1.207  0.020  1.207
 3T0  BRAE  CAR   single    1.887  0.020  1.887
 3T0  CAF   CAX   double    1.337  0.020  1.337
 3T0  CAF   HAF   single    0.930  0.020  1.080
 3T0  CAG   CAQ   aromatic  1.393  0.020  1.393
 3T0  CAG   HAG   single    0.930  0.020  1.080
 3T0  CAH   HAH   single    0.930  0.020  1.080
 3T0  CAI   CAL   aromatic  1.387  0.020  1.387
 3T0  CAI   CAR   aromatic  1.385  0.020  1.385
 3T0  CAI   HAI   single    0.930  0.020  1.080
 3T0  CAJ   CAG   aromatic  1.387  0.020  1.387
 3T0  CAJ   CAS   aromatic  1.392  0.020  1.392
 3T0  CAJ   HAJ   single    0.930  0.020  1.080
 3T0  CAK   CAH   aromatic  1.387  0.020  1.387
 3T0  CAK   HAK   single    0.930  0.020  1.080
 3T0  CAL   CAU   aromatic  1.392  0.020  1.392
 3T0  CAL   HAL   single    0.930  0.020  1.080
 3T0  CAM   CAT   aromatic  1.393  0.020  1.393
 3T0  CAM   HAM   single    0.930  0.020  1.080
 3T0  CAN   CAS   single    1.505  0.020  1.505
 3T0  CAN   HAN   single    0.970  0.020  1.090
 3T0  CAN   HANA  single    0.970  0.020  1.090
 3T0  SAP   CAV   single    1.773  0.020  1.773
 3T0  CAQ   CAB   single    1.501  0.020  1.501
 3T0  CAQ   CAH   aromatic  1.393  0.020  1.393
 3T0  CAR   CAM   aromatic  1.385  0.020  1.385
 3T0  CAS   CAK   aromatic  1.392  0.020  1.392
 3T0  CAT   CAF   single    1.457  0.020  1.457
 3T0  CAU   OAO   single    1.337  0.020  1.337
 3T0  CAU   CAT   aromatic  1.409  0.020  1.409
 3T0  CAV   OAC   double    1.200  0.020  1.200
 3T0  CAV   NAY   single    1.373  0.020  1.373
 3T0  CAW   NAY   single    1.378  0.020  1.378
 3T0  CAX   SAP   single    1.752  0.020  1.752
 3T0  CAX   CAW   single    1.481  0.020  1.481
 3T0  NAY   CAN   single    1.463  0.020  1.463

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
 3T0  HAAB  CAA  HAAA  109.04  3.000
 3T0  HAAB  CAA  HAA   108.94  3.000
 3T0  HAAA  CAA  HAA   109.18  3.000
 3T0  HAAB  CAA  OAO   106.24  3.000
 3T0  HAAA  CAA  OAO   111.63  3.000
 3T0  HAA   CAA  OAO   111.70  3.000
 3T0  HAF   CAF  CAX   116.03  3.000
 3T0  HAF   CAF  CAT   117.33  3.000
 3T0  CAX   CAF  CAT   126.63  3.000
 3T0  HAG   CAG  CAQ   119.64  3.000
 3T0  HAG   CAG  CAJ   119.30  3.000
 3T0  CAQ   CAG  CAJ   121.06  3.000
 3T0  HAH   CAH  CAQ   119.53  3.000
 3T0  CAQ   CAH  CAK   121.13  3.000
 3T0  HAH   CAH  CAK   119.34  3.000
 3T0  HAI   CAI  CAR   121.14  3.000
 3T0  HAI   CAI  CAL   119.05  3.000
 3T0  CAR   CAI  CAL   119.81  3.000
 3T0  HAJ   CAJ  CAS   119.70  3.000
 3T0  HAJ   CAJ  CAG   119.62  3.000
 3T0  CAS   CAJ  CAG   120.69  3.000
 3T0  HAK   CAK  CAS   119.99  3.000
 3T0  CAS   CAK  CAH   120.60  3.000
 3T0  HAK   CAK  CAH   119.41  3.000
 3T0  HAL   CAL  CAU   121.26  3.000
 3T0  HAL   CAL  CAI   118.30  3.000
 3T0  CAU   CAL  CAI   120.43  3.000
 3T0  HAM   CAM  CAT   119.62  3.000
 3T0  HAM   CAM  CAR   119.90  3.000
 3T0  CAT   CAM  CAR   120.41  3.000
 3T0  HANA  CAN  HAN   107.33  3.000
 3T0  HANA  CAN  NAY   107.34  3.000
 3T0  HAN   CAN  NAY   107.53  3.000
 3T0  NAY   CAN  CAS   112.34  3.000
 3T0  HANA  CAN  CAS   110.98  3.000
 3T0  HAN   CAN  CAS   111.09  3.000
 3T0  CAU   OAO  CAA   119.05  3.000
 3T0  CAX   SAP  CAV    91.38  3.000
 3T0  CAH   CAQ  CAG   117.98  3.000
 3T0  CAH   CAQ  CAB   121.07  3.000
 3T0  CAG   CAQ  CAB   120.92  3.000
 3T0  CAM   CAR  CAI   120.48  3.000
 3T0  CAM   CAR  BRAE  119.63  3.000
 3T0  CAI   CAR  BRAE  119.89  3.000
 3T0  CAN   CAS  CAK   120.82  3.000
 3T0  CAK   CAS  CAJ   118.54  3.000
 3T0  CAN   CAS  CAJ   120.64  3.000
 3T0  CAU   CAT  CAM   119.13  3.000
 3T0  CAU   CAT  CAF   119.22  3.000
 3T0  CAM   CAT  CAF   121.62  3.000
 3T0  CAT   CAU  OAO   116.06  3.000
 3T0  CAT   CAU  CAL   119.72  3.000
 3T0  OAO   CAU  CAL   124.21  3.000
 3T0  NAY   CAV  SAP   110.75  3.000
 3T0  NAY   CAV  OAC   126.11  3.000
 3T0  SAP   CAV  OAC   123.13  3.000
 3T0  NAY   CAW  CAX   110.43  3.000
 3T0  CAX   CAW  OAD   125.63  3.000
 3T0  NAY   CAW  OAD   123.94  3.000
 3T0  CAW   CAX  SAP   110.49  3.000
 3T0  CAW   CAX  CAF   121.69  3.000
 3T0  SAP   CAX  CAF   127.73  3.000
 3T0  CAW   NAY  CAV   116.93  3.000
 3T0  CAW   NAY  CAN   121.80  3.000
 3T0  CAV   NAY  CAN   121.23  3.000
 3T0  HABB  CAB  HABA  108.17  3.000
 3T0  HABB  CAB  HAB   107.18  3.000
 3T0  HABA  CAB  HAB   107.33  3.000
 3T0  HABB  CAB  CAQ   111.53  3.000
 3T0  HABA  CAB  CAQ   111.55  3.000
 3T0  HAB   CAB  CAQ   110.87  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
 3T0  CONST_01  CAK  CAH  CAQ  CAG     0.00   0.0  0
 3T0  CONST_02  CAK  CAS  CAJ  CAG     0.00   0.0  0
 3T0  CONST_03  CAJ  CAS  CAK  CAH     0.00   0.0  0
 3T0  CONST_04  CAJ  CAG  CAQ  CAH     0.00   0.0  0
 3T0  CONST_05  CAT  CAU  CAL  CAI     0.00   0.0  0
 3T0  CONST_06  CAT  CAM  CAR  CAI     0.00   0.0  0
 3T0  CONST_07  CAM  CAR  CAI  CAL     0.00   0.0  0
 3T0  CONST_08  CAM  CAT  CAU  CAL     0.00   0.0  0
 3T0  CONST_09  CAS  CAJ  CAG  CAQ     0.00   0.0  0
 3T0  CONST_10  CAS  CAK  CAH  CAQ     0.00   0.0  0
 3T0  CONST_11  CAU  CAL  CAI  CAR     0.00   0.0  0
 3T0  CONST_12  CAU  CAT  CAM  CAR     0.00   0.0  0
 3T0  CONST_13  CAX  CAW  NAY  CAV     0.00   0.0  0
 3T0  CONST_14  CAJ  CAG  CAQ  CAB   180.00   0.0  0
 3T0  CONST_15  CAK  CAH  CAQ  CAB   180.00   0.0  0
 3T0  CONST_16  CAL  CAI  CAR  BRAE  180.00   0.0  0
 3T0  CONST_17  CAT  CAM  CAR  BRAE  180.00   0.0  0
 3T0  CONST_18  CAR  CAM  CAT  CAF   180.00   0.0  0
 3T0  CONST_19  CAL  CAU  CAT  CAF   180.00   0.0  0
 3T0  CONST_20  CAN  CAS  CAJ  CAG   180.00   0.0  0
 3T0  CONST_21  CAN  CAS  CAK  CAH   180.00   0.0  0
 3T0  CONST_22  OAO  CAU  CAL  CAI   180.00   0.0  0
 3T0  CONST_23  OAO  CAU  CAT  CAM   180.00   0.0  0
 3T0  CONST_24  CAV  NAY  CAW  OAD   180.00   0.0  0
 3T0  CONST_25  CAX  CAW  NAY  CAN   180.00   0.0  0
 3T0  CONST_26  HAH  CAH  CAQ  CAG   180.00   0.0  0
 3T0  CONST_27  HAG  CAG  CAQ  CAH   180.00   0.0  0
 3T0  CONST_28  HAM  CAM  CAR  CAI   180.00   0.0  0
 3T0  CONST_29  HAK  CAK  CAS  CAJ   180.00   0.0  0
 3T0  CONST_30  HAJ  CAJ  CAS  CAK   180.00   0.0  0
 3T0  CONST_31  HAI  CAI  CAR  CAM   180.00   0.0  0
 3T0  CONST_32  HAL  CAL  CAI  CAR   180.00   0.0  0
 3T0  CONST_33  CAN  NAY  CAW  OAD     0.00   0.0  0
 3T0  Var_01    NAY  CAN  CAS  CAJ    94.15  30.0  1
 3T0  Var_02    CAX  CAF  CAT  CAM    38.19  30.0  2
 3T0  Var_03    CAT  CAF  CAX  SAP     4.28  30.0  2
 3T0  Var_04    CAV  NAY  CAN  CAS    91.08  30.0  1
 3T0  Var_05    CAL  CAU  OAO  CAA     4.80  30.0  2
 3T0  Var_06    HAB  CAB  CAQ  CAG    83.30  30.0  2
 3T0  Var_07    HAA  CAA  OAO  CAU   -64.09  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
 3T0  plan-1  OAD   0.020
 3T0  plan-1  CAF   0.020
 3T0  plan-1  CAN   0.020
 3T0  plan-1  SAP   0.020
 3T0  plan-1  CAV   0.020
 3T0  plan-1  CAW   0.020
 3T0  plan-1  CAX   0.020
 3T0  plan-1  NAY   0.020
 3T0  plan-1  OAC   0.020
 3T0  plan-2  CAG   0.020
 3T0  plan-2  CAH   0.020
 3T0  plan-2  CAJ   0.020
 3T0  plan-2  CAK   0.020
 3T0  plan-2  CAN   0.020
 3T0  plan-2  CAQ   0.020
 3T0  plan-2  CAS   0.020
 3T0  plan-2  HAG   0.020
 3T0  plan-2  HAH   0.020
 3T0  plan-2  HAJ   0.020
 3T0  plan-2  HAK   0.020
 3T0  plan-2  CAB   0.020
 3T0  plan-3  CAF   0.020
 3T0  plan-3  CAI   0.020
 3T0  plan-3  CAL   0.020
 3T0  plan-3  CAM   0.020
 3T0  plan-3  OAO   0.020
 3T0  plan-3  CAR   0.020
 3T0  plan-3  CAT   0.020
 3T0  plan-3  CAU   0.020
 3T0  plan-3  HAI   0.020
 3T0  plan-3  HAL   0.020
 3T0  plan-3  HAM   0.020
 3T0  plan-3  BRAE  0.020

