# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:23:39 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: {(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N=C2NC(=C(S2)C(=O)c3ccc(OC)cc3)N
#
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
 BRK  BRK  {(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone  ligand  42  25  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BRK
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
 BRK  CAB   C  CH3   0  -0.439   3.5802   4.7806  -0.8873
 BRK  OAP   O  O2    0  -0.465   4.1853   3.8149  -0.0480
 BRK  CAU   C  CR6   0   0.385   3.7576   2.5450  -0.1121
 BRK  CAJ   C  CR16  0  -0.331   4.3880   1.6357   0.7446
 BRK  CAL   C  CR16  0  -0.268   4.0193   0.3076   0.7406
 BRK  CAI   C  CR16  0  -0.371   2.7547   2.0932  -0.9666
 BRK  CAK   C  CR16  0  -0.275   2.3806   0.7557  -0.9438
 BRK  CAW   C  CR6   0  -0.043   2.9936  -0.1538  -0.0897
 BRK  CAR   C  C     0   0.368   2.6550  -1.6028  -0.0777
 BRK  OAD   O  O     0  -0.485   3.5717  -2.4330  -0.0081
 BRK  CAY   C  CR5   0  -0.478   1.2898  -1.9991  -0.1163
 BRK  SAQ   S  S2    0   0.116  -0.1109  -0.9165  -0.0007
 BRK  CAV   C  CR5   0   0.733   0.8640  -3.3249  -0.1178
 BRK  NAC   N  NH2   0  -0.831   1.6291  -4.4056  -0.1734
 BRK  NAM   N  NR15  0  -0.686  -0.4874  -3.4469  -0.0640
 BRK  CAX   C  CR5   0   0.311  -1.2181  -2.2842  -0.0198
 BRK  NAN   N  N     0  -0.460  -2.4843  -2.2789  -0.0287
 BRK  CAS   C  CR6   0   0.175  -3.1730  -1.0640   0.0445
 BRK  CAE   C  CR16  0  -0.284  -4.0545  -0.7173  -0.9827
 BRK  CAG   C  CR16  0  -0.336  -4.7737   0.4608  -0.9359
 BRK  CAT   C  CR6   0   0.369  -4.6442   1.3273   0.1519
 BRK  OAO   O  O2    0  -0.473  -5.3881   2.4521   0.1138
 BRK  CAA   C  CH3   0  -0.436  -5.2893   3.3592   1.1922
 BRK  CAH   C  CR16  0  -0.377  -3.7843   0.9838   1.1902
 BRK  CAF   C  CR16  0  -0.275  -3.0591  -0.2017   1.1312
 BRK  HAB1  H  HCH3  0   0.232   3.7174   4.5450  -1.9456
 BRK  HAB2  H  HCH3  0   0.232   2.5115   4.8844  -0.6838
 BRK  HAB3  H  HCH3  0   0.262   4.0713   5.7261  -0.6721
 BRK  HAJ   H  HCR6  0   0.267   5.1717   1.9837   1.4060
 BRK  HAL   H  HCR6  0   0.260   4.5248  -0.3805   1.4059
 BRK  HAI   H  HCR6  0   0.284   2.2594   2.7584  -1.6600
 BRK  HAK   H  HCR6  0   0.270   1.6189   0.4309  -1.6417
 BRK  HAC1  H  HNH2  0   0.418   1.2448  -5.3319  -0.0991
 BRK  HAC2  H  HNH2  0   0.427   2.6279  -4.2784  -0.1242
 BRK  HAM   H  HNR5  0   0.430  -0.9642  -4.3384  -0.0758
 BRK  HAE   H  HCR6  0   0.255  -4.1671  -1.3828  -1.8293
 BRK  HAG   H  HCR6  0   0.262  -5.4467   0.7178  -1.7447
 BRK  HAA1  H  HCH3  0   0.259  -5.9593   4.1849   0.9656
 BRK  HAA2  H  HCH3  0   0.227  -5.5968   2.9061   2.1387
 BRK  HAA3  H  HCH3  0   0.227  -4.2749   3.7514   1.3055
 BRK  HAH   H  HCR6  0   0.279  -3.6674   1.6191   2.0578
 BRK  HAF   H  HCR6  0   0.268  -2.4126  -0.4593   1.9614

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
 BRK  CAB  OAP   single    1.415  0.020  1.415
 BRK  CAB  HAB1  single    0.970  0.020  1.090
 BRK  CAB  HAB2  single    0.970  0.020  1.090
 BRK  CAB  HAB3  single    0.970  0.020  1.090
 BRK  OAP  CAU   single    1.342  0.020  1.342
 BRK  CAU  CAJ   aromatic  1.399  0.020  1.399
 BRK  CAU  CAI   aromatic  1.393  0.020  1.393
 BRK  CAJ  CAL   aromatic  1.378  0.020  1.378
 BRK  CAJ  HAJ   single    0.930  0.020  1.080
 BRK  CAL  CAW   aromatic  1.398  0.020  1.398
 BRK  CAL  HAL   single    0.930  0.020  1.080
 BRK  CAI  CAK   aromatic  1.389  0.020  1.389
 BRK  CAI  HAI   single    0.930  0.020  1.080
 BRK  CAK  CAW   aromatic  1.390  0.020  1.390
 BRK  CAK  HAK   single    0.930  0.020  1.080
 BRK  CAW  CAR   single    1.488  0.020  1.488
 BRK  CAR  OAD   double    1.239  0.020  1.239
 BRK  CAR  CAY   single    1.422  0.020  1.422
 BRK  CAY  SAQ   aromatic  1.774  0.020  1.774
 BRK  CAY  CAV   aromatic  1.393  0.020  1.393
 BRK  SAQ  CAX   aromatic  1.760  0.020  1.760
 BRK  CAV  NAC   single    1.325  0.020  1.325
 BRK  CAV  NAM   aromatic  1.358  0.020  1.358
 BRK  NAC  HAC1  single    0.860  0.020  1.020
 BRK  NAC  HAC2  single    0.860  0.020  1.020
 BRK  NAM  CAX   aromatic  1.374  0.020  1.374
 BRK  NAM  HAM   single    0.860  0.020  1.020
 BRK  CAX  NAN   double    1.266  0.020  1.266
 BRK  NAN  CAS   single    1.399  0.020  1.399
 BRK  CAS  CAE   aromatic  1.397  0.020  1.397
 BRK  CAS  CAF   aromatic  1.392  0.020  1.392
 BRK  CAE  CAG   aromatic  1.381  0.020  1.381
 BRK  CAE  HAE   single    0.930  0.020  1.080
 BRK  CAG  CAT   aromatic  1.397  0.020  1.397
 BRK  CAG  HAG   single    0.930  0.020  1.080
 BRK  CAT  OAO   single    1.349  0.020  1.349
 BRK  CAT  CAH   aromatic  1.391  0.020  1.391
 BRK  OAO  CAA   single    1.413  0.020  1.413
 BRK  CAA  HAA1  single    0.970  0.020  1.090
 BRK  CAA  HAA2  single    0.970  0.020  1.090
 BRK  CAA  HAA3  single    0.970  0.020  1.090
 BRK  CAH  CAF   aromatic  1.391  0.020  1.391
 BRK  CAH  HAH   single    0.930  0.020  1.080
 BRK  CAF  HAF   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
 BRK  HAB3  CAB  HAB2  108.80  3.000
 BRK  HAB3  CAB  HAB1  108.81  3.000
 BRK  HAB2  CAB  HAB1  108.89  3.000
 BRK  HAB3  CAB  OAP   106.43  3.000
 BRK  HAB2  CAB  OAP   111.87  3.000
 BRK  HAB1  CAB  OAP   111.93  3.000
 BRK  CAU   OAP  CAB   118.77  3.000
 BRK  CAI   CAU  CAJ   119.29  3.000
 BRK  CAI   CAU  OAP   124.46  3.000
 BRK  CAJ   CAU  OAP   116.24  3.000
 BRK  HAJ   CAJ  CAL   120.33  3.000
 BRK  HAJ   CAJ  CAU   119.42  3.000
 BRK  CAL   CAJ  CAU   120.25  3.000
 BRK  HAL   CAL  CAW   119.86  3.000
 BRK  HAL   CAL  CAJ   119.07  3.000
 BRK  CAW   CAL  CAJ   121.06  3.000
 BRK  HAI   CAI  CAK   118.67  3.000
 BRK  HAI   CAI  CAU   121.59  3.000
 BRK  CAK   CAI  CAU   119.74  3.000
 BRK  HAK   CAK  CAW   120.65  3.000
 BRK  HAK   CAK  CAI   117.88  3.000
 BRK  CAW   CAK  CAI   121.43  3.000
 BRK  CAR   CAW  CAK   122.80  3.000
 BRK  CAR   CAW  CAL   118.91  3.000
 BRK  CAK   CAW  CAL   118.20  3.000
 BRK  CAY   CAR  OAD   121.68  3.000
 BRK  CAY   CAR  CAW   119.31  3.000
 BRK  OAD   CAR  CAW   118.99  3.000
 BRK  CAV   CAY  SAQ   109.85  3.000
 BRK  CAV   CAY  CAR   123.98  3.000
 BRK  SAQ   CAY  CAR   125.88  3.000
 BRK  CAX   SAQ  CAY    91.25  3.000
 BRK  NAM   CAV  NAC   120.19  3.000
 BRK  NAM   CAV  CAY   112.95  3.000
 BRK  NAC   CAV  CAY   126.86  3.000
 BRK  HAC2  NAC  HAC1  119.42  3.000
 BRK  HAC2  NAC  CAV   117.84  3.000
 BRK  HAC1  NAC  CAV   121.83  3.000
 BRK  HAM   NAM  CAX   119.71  3.000
 BRK  HAM   NAM  CAV   123.24  3.000
 BRK  CAX   NAM  CAV   117.03  3.000
 BRK  NAN   CAX  NAM   122.35  3.000
 BRK  NAN   CAX  SAQ   128.75  3.000
 BRK  NAM   CAX  SAQ   108.87  3.000
 BRK  CAS   NAN  CAX   119.72  3.000
 BRK  CAF   CAS  CAE   118.16  3.000
 BRK  CAF   CAS  NAN   122.60  3.000
 BRK  CAE   CAS  NAN   119.19  3.000
 BRK  HAE   CAE  CAG   119.78  3.000
 BRK  HAE   CAE  CAS   119.20  3.000
 BRK  CAG   CAE  CAS   121.02  3.000
 BRK  HAG   CAG  CAT   119.47  3.000
 BRK  HAG   CAG  CAE   120.05  3.000
 BRK  CAT   CAG  CAE   120.48  3.000
 BRK  CAH   CAT  OAO   124.60  3.000
 BRK  CAH   CAT  CAG   119.04  3.000
 BRK  OAO   CAT  CAG   116.36  3.000
 BRK  CAA   OAO  CAT   118.37  3.000
 BRK  HAA3  CAA  HAA2  108.66  3.000
 BRK  HAA3  CAA  HAA1  108.71  3.000
 BRK  HAA2  CAA  HAA1  108.77  3.000
 BRK  HAA3  CAA  OAO   111.98  3.000
 BRK  HAA2  CAA  OAO   112.03  3.000
 BRK  HAA1  CAA  OAO   106.59  3.000
 BRK  HAH   CAH  CAF   118.58  3.000
 BRK  HAH   CAH  CAT   121.35  3.000
 BRK  CAF   CAH  CAT   120.07  3.000
 BRK  HAF   CAF  CAH   118.77  3.000
 BRK  HAF   CAF  CAS   119.99  3.000
 BRK  CAH   CAF  CAS   121.23  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
 BRK  CONST_01  CAW   CAL  CAJ  CAU     0.00   0.0  0
 BRK  CONST_02  CAW   CAK  CAI  CAU     0.00   0.0  0
 BRK  CONST_03  CAK   CAI  CAU  CAJ     0.00   0.0  0
 BRK  CONST_04  CAK   CAW  CAL  CAJ     0.00   0.0  0
 BRK  CONST_05  CAI   CAU  CAJ  CAL     0.00   0.0  0
 BRK  CONST_06  CAI   CAK  CAW  CAL     0.00   0.0  0
 BRK  CONST_07  NAM   CAX  SAQ  CAY     0.00   0.0  0
 BRK  CONST_08  CAX   NAM  CAV  CAY     0.00   0.0  0
 BRK  CONST_09  NAM   CAV  CAY  SAQ     0.00   0.0  0
 BRK  CONST_10  CAV   NAM  CAX  SAQ     0.00   0.0  0
 BRK  CONST_11  CAX   SAQ  CAY  CAV     0.00   0.0  0
 BRK  CONST_12  CAT   CAG  CAE  CAS     0.00   0.0  0
 BRK  CONST_13  CAT   CAH  CAF  CAS     0.00   0.0  0
 BRK  CONST_14  CAH   CAF  CAS  CAE     0.00   0.0  0
 BRK  CONST_15  CAH   CAT  CAG  CAE     0.00   0.0  0
 BRK  CONST_16  CAF   CAS  CAE  CAG     0.00   0.0  0
 BRK  CONST_17  CAF   CAH  CAT  CAG     0.00   0.0  0
 BRK  CONST_18  CAL   CAJ  CAU  OAP   180.00   0.0  0
 BRK  CONST_19  CAK   CAI  CAU  OAP   180.00   0.0  0
 BRK  CONST_20  CAR   CAW  CAL  CAJ   180.00   0.0  0
 BRK  CONST_21  CAR   CAW  CAK  CAI   180.00   0.0  0
 BRK  CONST_22  CAX   SAQ  CAY  CAR   180.00   0.0  0
 BRK  CONST_23  NAM   CAV  CAY  CAR   180.00   0.0  0
 BRK  CONST_24  NAN   CAX  SAQ  CAY   180.00   0.0  0
 BRK  CONST_25  NAC   CAV  CAY  SAQ   180.00   0.0  0
 BRK  CONST_26  NAN   CAX  NAM  CAV   180.00   0.0  0
 BRK  CONST_27  CAX   NAM  CAV  NAC   180.00   0.0  0
 BRK  CONST_28  CAG   CAE  CAS  NAN   180.00   0.0  0
 BRK  CONST_29  CAH   CAF  CAS  NAN   180.00   0.0  0
 BRK  CONST_30  OAO   CAT  CAG  CAE   180.00   0.0  0
 BRK  CONST_31  CAF   CAH  CAT  OAO   180.00   0.0  0
 BRK  CONST_32  HAL   CAL  CAJ  CAU   180.00   0.0  0
 BRK  CONST_33  HAK   CAK  CAI  CAU   180.00   0.0  0
 BRK  CONST_34  HAI   CAI  CAU  CAJ   180.00   0.0  0
 BRK  CONST_35  HAJ   CAJ  CAU  CAI   180.00   0.0  0
 BRK  CONST_36  HAM   NAM  CAV  CAY   180.00   0.0  0
 BRK  CONST_37  HAG   CAG  CAE  CAS   180.00   0.0  0
 BRK  CONST_38  HAH   CAH  CAF  CAS   180.00   0.0  0
 BRK  CONST_39  HAF   CAF  CAS  CAE   180.00   0.0  0
 BRK  CONST_40  HAE   CAE  CAG  CAT   180.00   0.0  0
 BRK  CONST_41  HAC1  NAC  CAV  CAY   180.00   0.0  0
 BRK  CONST_42  HAC2  NAC  CAV  CAY     0.00   0.0  0
 BRK  Var_01    CAY   CAR  CAW  CAL   138.97  30.0  2
 BRK  Var_02    SAQ   CAY  CAR  CAW    -7.15  30.0  2
 BRK  Var_03    CAE   CAS  NAN  CAX   121.42  30.0  2
 BRK  Var_04    CAJ   CAU  OAP  CAB  -179.72  30.0  2
 BRK  Var_05    CAH   CAT  OAO  CAA     0.53  30.0  2
 BRK  Var_06    HAB1  CAB  OAP  CAU   -61.34  30.0  3
 BRK  Var_07    HAA1  CAA  OAO  CAT   179.95  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
 BRK  plan-1  CAR   0.020
 BRK  plan-1  CAY   0.020
 BRK  plan-1  SAQ   0.020
 BRK  plan-1  CAV   0.020
 BRK  plan-1  NAC   0.020
 BRK  plan-1  NAM   0.020
 BRK  plan-1  CAX   0.020
 BRK  plan-1  NAN   0.020
 BRK  plan-1  HAM   0.020
 BRK  plan-2  OAP   0.020
 BRK  plan-2  CAU   0.020
 BRK  plan-2  CAJ   0.020
 BRK  plan-2  CAL   0.020
 BRK  plan-2  CAI   0.020
 BRK  plan-2  CAK   0.020
 BRK  plan-2  CAW   0.020
 BRK  plan-2  CAR   0.020
 BRK  plan-2  HAJ   0.020
 BRK  plan-2  HAL   0.020
 BRK  plan-2  HAI   0.020
 BRK  plan-2  HAK   0.020
 BRK  plan-3  NAN   0.020
 BRK  plan-3  CAS   0.020
 BRK  plan-3  CAE   0.020
 BRK  plan-3  CAG   0.020
 BRK  plan-3  CAT   0.020
 BRK  plan-3  OAO   0.020
 BRK  plan-3  CAH   0.020
 BRK  plan-3  CAF   0.020
 BRK  plan-3  HAE   0.020
 BRK  plan-3  HAG   0.020
 BRK  plan-3  HAH   0.020
 BRK  plan-3  HAF   0.020
 BRK  plan-4  CAV   0.020
 BRK  plan-4  NAC   0.020
 BRK  plan-4  HAC1  0.020
 BRK  plan-4  HAC2  0.020
 BRK  plan-5  CAW   0.020
 BRK  plan-5  CAR   0.020
 BRK  plan-5  OAD   0.020
 BRK  plan-5  CAY   0.020

