# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:41:11 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
#
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
 BRQ  BRQ  4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium  ligand  35  23  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BRQ
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
 BRQ  CAL  C   CR16  0  -0.211  -4.2642   1.7551  -4.4980
 BRQ  CAS  C   CR6   0  -0.036  -4.9373   1.9224  -5.6965
 BRQ  CL   CL  CL    0  -0.105  -5.7299   3.4251  -6.0104
 BRQ  CAF  C   CR16  0  -0.198  -4.9779   0.9153  -6.6499
 BRQ  CAE  C   CR16  0  -0.254  -4.3427  -0.2882  -6.3860
 BRQ  CAI  C   CR16  0  -0.276  -3.6797  -0.4921  -5.1847
 BRQ  CAT  C   CR6   0   0.242  -3.6410   0.5390  -4.2562
 BRQ  NAN  N   NH1   0  -0.718  -2.9681   0.3588  -3.0173
 BRQ  CAV  C   CR5   0   0.492  -1.6821   0.1010  -2.9046
 BRQ  SAO  S   S2    0   0.305  -0.8896  -0.1744  -1.4211
 BRQ  NAM  N   NR15  1  -0.671  -0.8414   0.0229  -3.9420
 BRQ  CAR  C   CR5   0   0.764   0.4725  -0.2348  -3.6209
 BRQ  NAA  N   NH2   0  -0.822   1.3808  -0.2957  -4.5750
 BRQ  CAW  C   CR5   0  -0.475   0.6432  -0.3980  -2.2565
 BRQ  CAP  C   C     0   0.404   1.9053  -0.5961  -1.6059
 BRQ  OAB  O   O     0  -0.436   2.9541  -0.5793  -2.2428
 BRQ  CAU  C   CR6   0  -0.060   1.9240  -0.7859  -0.1305
 BRQ  CAJ  C   CR16  0  -0.272   1.0708  -1.6850   0.5060
 BRQ  CAG  C   CR16  0  -0.394   1.1374  -1.8712   1.8790
 BRQ  CAQ  C   CR6   0   0.537   2.0603  -1.1382   2.5988
 BRQ  F    F   F     0  -0.306   2.1247  -1.3026   3.9251
 BRQ  CAH  C   CR16  0  -0.398   2.9274  -0.2441   1.9962
 BRQ  CAK  C   CR16  0  -0.255   2.8628  -0.0829   0.6237
 BRQ  HAL  H   HCR6  0   0.307  -4.2213   2.5490  -3.7647
 BRQ  HAF  H   HCR6  0   0.294  -5.5033   1.0646  -7.5832
 BRQ  HAE  H   HCR6  0   0.288  -4.3782  -1.0822  -7.1187
 BRQ  HAI  H   HCR6  0   0.305  -3.2181  -1.4474  -4.9705
 BRQ  HAM  H   HNR5  0   0.468  -1.1368   0.2102  -4.8945
 BRQ  H1   H   HNH2  0   0.437   2.3454  -0.4311  -4.3170
 BRQ  H2   H   HNH2  0   0.434   1.1496  -0.1585  -5.5448
 BRQ  HAJ  H   HCR6  0   0.291   0.3726  -2.2868  -0.0630
 BRQ  HAK  H   HCR6  0   0.279   3.5397   0.6085   0.1393
 BRQ  HAG  H   HCR6  0   0.292   0.4885  -2.5803   2.3752
 BRQ  HAH  H   HCR6  0   0.290   3.6422   0.3109   2.5887
 BRQ  HAN  H   HNH1  0   0.457  -3.5017   0.4844  -2.1666

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
 BRQ  CAL  CAS  aromatic  1.385  0.020  1.385
 BRQ  CAL  CAT  aromatic  1.388  0.020  1.388
 BRQ  CAL  HAL  single    0.930  0.020  1.080
 BRQ  CAS  CL   single    1.728  0.020  1.728
 BRQ  CAS  CAF  aromatic  1.387  0.020  1.387
 BRQ  CAF  CAE  aromatic  1.386  0.020  1.386
 BRQ  CAF  HAF  single    0.930  0.020  1.080
 BRQ  CAE  CAI  aromatic  1.387  0.020  1.387
 BRQ  CAE  HAE  single    0.930  0.020  1.080
 BRQ  CAI  CAT  aromatic  1.388  0.020  1.388
 BRQ  CAI  HAI  single    0.930  0.020  1.080
 BRQ  CAT  NAN  single    1.421  0.020  1.421
 BRQ  NAN  CAV  single    1.316  0.020  1.316
 BRQ  NAN  HAN  single    0.860  0.020  1.020
 BRQ  CAV  SAO  aromatic  1.704  0.020  1.704
 BRQ  CAV  NAM  aromatic  1.338  0.020  1.338
 BRQ  SAO  CAW  aromatic  1.760  0.020  1.760
 BRQ  NAM  CAR  aromatic  1.377  0.020  1.377
 BRQ  NAM  HAM  single    0.860  0.020  1.020
 BRQ  CAR  NAA  single    1.319  0.020  1.319
 BRQ  CAR  CAW  aromatic  1.385  0.020  1.385
 BRQ  NAA  H1   single    0.860  0.020  1.020
 BRQ  NAA  H2   single    0.860  0.020  1.020
 BRQ  CAW  CAP  single    1.434  0.020  1.434
 BRQ  CAP  OAB  double    1.227  0.020  1.227
 BRQ  CAP  CAU  single    1.488  0.020  1.488
 BRQ  CAU  CAJ  aromatic  1.393  0.020  1.393
 BRQ  CAU  CAK  aromatic  1.394  0.020  1.394
 BRQ  CAJ  CAG  aromatic  1.387  0.020  1.387
 BRQ  CAJ  HAJ  single    0.930  0.020  1.080
 BRQ  CAG  CAQ  aromatic  1.381  0.020  1.381
 BRQ  CAG  HAG  single    0.930  0.020  1.080
 BRQ  CAQ  F    single    1.338  0.020  1.338
 BRQ  CAQ  CAH  aromatic  1.384  0.020  1.384
 BRQ  CAH  CAK  aromatic  1.384  0.020  1.384
 BRQ  CAH  HAH  single    0.930  0.020  1.080
 BRQ  CAK  HAK  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
 BRQ  HAL  CAL  CAT  120.48  3.000
 BRQ  HAL  CAL  CAS  121.16  3.000
 BRQ  CAT  CAL  CAS  118.36  3.000
 BRQ  CAF  CAS  CL   119.54  3.000
 BRQ  CAF  CAS  CAL  121.43  3.000
 BRQ  CL   CAS  CAL  119.03  3.000
 BRQ  HAF  CAF  CAE  120.45  3.000
 BRQ  HAF  CAF  CAS  120.47  3.000
 BRQ  CAE  CAF  CAS  119.07  3.000
 BRQ  HAE  CAE  CAI  119.65  3.000
 BRQ  HAE  CAE  CAF  119.58  3.000
 BRQ  CAI  CAE  CAF  120.76  3.000
 BRQ  HAI  CAI  CAT  120.75  3.000
 BRQ  HAI  CAI  CAE  120.33  3.000
 BRQ  CAT  CAI  CAE  118.91  3.000
 BRQ  NAN  CAT  CAI  120.14  3.000
 BRQ  NAN  CAT  CAL  118.40  3.000
 BRQ  CAI  CAT  CAL  121.46  3.000
 BRQ  HAN  NAN  CAV  117.86  3.000
 BRQ  HAN  NAN  CAT  117.87  3.000
 BRQ  CAV  NAN  CAT  124.19  3.000
 BRQ  NAM  CAV  SAO  111.92  3.000
 BRQ  NAM  CAV  NAN  123.99  3.000
 BRQ  SAO  CAV  NAN  124.08  3.000
 BRQ  CAW  SAO  CAV   90.71  3.000
 BRQ  HAM  NAM  CAR  122.09  3.000
 BRQ  HAM  NAM  CAV  122.30  3.000
 BRQ  CAR  NAM  CAV  115.46  3.000
 BRQ  CAW  CAR  NAA  128.50  3.000
 BRQ  CAW  CAR  NAM  111.68  3.000
 BRQ  NAA  CAR  NAM  119.81  3.000
 BRQ  H2   NAA  H1   119.01  3.000
 BRQ  H2   NAA  CAR  122.19  3.000
 BRQ  H1   NAA  CAR  118.71  3.000
 BRQ  CAP  CAW  CAR  124.89  3.000
 BRQ  CAP  CAW  SAO  124.67  3.000
 BRQ  CAR  CAW  SAO  110.21  3.000
 BRQ  CAU  CAP  OAB  120.38  3.000
 BRQ  CAU  CAP  CAW  118.60  3.000
 BRQ  OAB  CAP  CAW  120.99  3.000
 BRQ  CAK  CAU  CAJ  119.37  3.000
 BRQ  CAK  CAU  CAP  118.72  3.000
 BRQ  CAJ  CAU  CAP  121.85  3.000
 BRQ  HAJ  CAJ  CAG  118.44  3.000
 BRQ  HAJ  CAJ  CAU  120.88  3.000
 BRQ  CAG  CAJ  CAU  120.62  3.000
 BRQ  HAG  CAG  CAQ  120.64  3.000
 BRQ  HAG  CAG  CAJ  120.88  3.000
 BRQ  CAQ  CAG  CAJ  118.47  3.000
 BRQ  CAH  CAQ  F    118.74  3.000
 BRQ  CAH  CAQ  CAG  122.33  3.000
 BRQ  F    CAQ  CAG  118.92  3.000
 BRQ  HAH  CAH  CAK  120.97  3.000
 BRQ  HAH  CAH  CAQ  120.48  3.000
 BRQ  CAK  CAH  CAQ  118.56  3.000
 BRQ  HAK  CAK  CAH  119.29  3.000
 BRQ  HAK  CAK  CAU  120.08  3.000
 BRQ  CAH  CAK  CAU  120.62  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
 BRQ  CONST_01  CAE  CAF  CAS  CAL     0.00   0.0  0
 BRQ  CONST_02  CAE  CAI  CAT  CAL     0.00   0.0  0
 BRQ  CONST_03  CAI  CAT  CAL  CAS     0.00   0.0  0
 BRQ  CONST_04  CAI  CAE  CAF  CAS     0.00   0.0  0
 BRQ  CONST_05  CAT  CAL  CAS  CAF     0.00   0.0  0
 BRQ  CONST_06  CAT  CAI  CAE  CAF     0.00   0.0  0
 BRQ  CONST_07  CAR  CAW  SAO  CAV     0.00   0.0  0
 BRQ  CONST_08  CAW  CAR  NAM  CAV     0.00   0.0  0
 BRQ  CONST_09  CAR  NAM  CAV  SAO     0.00   0.0  0
 BRQ  CONST_10  NAM  CAR  CAW  SAO     0.00   0.0  0
 BRQ  CONST_11  CAW  SAO  CAV  NAM     0.00   0.0  0
 BRQ  CONST_12  CAQ  CAG  CAJ  CAU     0.00   0.0  0
 BRQ  CONST_13  CAQ  CAH  CAK  CAU     0.00   0.0  0
 BRQ  CONST_14  CAH  CAK  CAU  CAJ     0.00   0.0  0
 BRQ  CONST_15  CAH  CAQ  CAG  CAJ     0.00   0.0  0
 BRQ  CONST_16  CAK  CAU  CAJ  CAG     0.00   0.0  0
 BRQ  CONST_17  CAK  CAH  CAQ  CAG     0.00   0.0  0
 BRQ  CONST_18  NAN  CAT  CAL  CAS   180.00   0.0  0
 BRQ  CONST_19  CAT  CAL  CAS  CL    180.00   0.0  0
 BRQ  CONST_20  CAE  CAF  CAS  CL    180.00   0.0  0
 BRQ  CONST_21  NAN  CAT  CAI  CAE   180.00   0.0  0
 BRQ  CONST_22  CAW  SAO  CAV  NAN   180.00   0.0  0
 BRQ  CONST_23  CAR  NAM  CAV  NAN   180.00   0.0  0
 BRQ  CONST_24  CAP  CAW  SAO  CAV   180.00   0.0  0
 BRQ  CONST_25  NAA  CAR  NAM  CAV   180.00   0.0  0
 BRQ  CONST_26  NAA  CAR  CAW  SAO   180.00   0.0  0
 BRQ  CONST_27  CAP  CAW  CAR  NAM   180.00   0.0  0
 BRQ  CONST_28  CAG  CAJ  CAU  CAP   180.00   0.0  0
 BRQ  CONST_29  CAH  CAK  CAU  CAP   180.00   0.0  0
 BRQ  CONST_30  F    CAQ  CAG  CAJ   180.00   0.0  0
 BRQ  CONST_31  CAK  CAH  CAQ  F     180.00   0.0  0
 BRQ  CONST_32  HAF  CAF  CAS  CAL   180.00   0.0  0
 BRQ  CONST_33  HAI  CAI  CAT  CAL   180.00   0.0  0
 BRQ  CONST_34  HAE  CAE  CAF  CAS   180.00   0.0  0
 BRQ  CONST_35  HAL  CAL  CAS  CAF   180.00   0.0  0
 BRQ  CONST_36  HAM  NAM  CAV  SAO   180.00   0.0  0
 BRQ  CONST_37  HAG  CAG  CAJ  CAU   180.00   0.0  0
 BRQ  CONST_38  HAH  CAH  CAK  CAU   180.00   0.0  0
 BRQ  CONST_39  HAK  CAK  CAU  CAJ   180.00   0.0  0
 BRQ  CONST_40  HAJ  CAJ  CAG  CAQ   180.00   0.0  0
 BRQ  CONST_41  H1   NAA  CAR  NAM   180.00   0.0  0
 BRQ  CONST_42  H2   NAA  CAR  NAM     0.00   0.0  0
 BRQ  Var_01    CAV  NAN  CAT  CAL  -119.47  30.0  2
 BRQ  Var_02    SAO  CAV  NAN  CAT  -177.52  30.0  2
 BRQ  Var_03    CAU  CAP  CAW  SAO     7.46  30.0  2
 BRQ  Var_04    CAJ  CAU  CAP  CAW    48.40  30.0  2

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
 BRQ  plan-1  NAN  0.020
 BRQ  plan-1  CAV  0.020
 BRQ  plan-1  SAO  0.020
 BRQ  plan-1  NAM  0.020
 BRQ  plan-1  CAR  0.020
 BRQ  plan-1  NAA  0.020
 BRQ  plan-1  CAW  0.020
 BRQ  plan-1  CAP  0.020
 BRQ  plan-1  HAM  0.020
 BRQ  plan-2  CAL  0.020
 BRQ  plan-2  CAS  0.020
 BRQ  plan-2  CL   0.020
 BRQ  plan-2  CAF  0.020
 BRQ  plan-2  CAE  0.020
 BRQ  plan-2  CAI  0.020
 BRQ  plan-2  CAT  0.020
 BRQ  plan-2  NAN  0.020
 BRQ  plan-2  HAL  0.020
 BRQ  plan-2  HAF  0.020
 BRQ  plan-2  HAE  0.020
 BRQ  plan-2  HAI  0.020
 BRQ  plan-3  CAP  0.020
 BRQ  plan-3  CAU  0.020
 BRQ  plan-3  CAJ  0.020
 BRQ  plan-3  CAG  0.020
 BRQ  plan-3  CAQ  0.020
 BRQ  plan-3  F    0.020
 BRQ  plan-3  CAH  0.020
 BRQ  plan-3  CAK  0.020
 BRQ  plan-3  HAJ  0.020
 BRQ  plan-3  HAK  0.020
 BRQ  plan-3  HAG  0.020
 BRQ  plan-3  HAH  0.020
 BRQ  plan-4  CAR  0.020
 BRQ  plan-4  NAA  0.020
 BRQ  plan-4  H1   0.020
 BRQ  plan-4  H2   0.020
 BRQ  plan-5  CAW  0.020
 BRQ  plan-5  CAP  0.020
 BRQ  plan-5  OAB  0.020
 BRQ  plan-5  CAU  0.020

