# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:05:43 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: (5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C\1N=C(NCc2sccc2)SC\1=C\c3ccc4ncccc4c3
#
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
 NR9  NR9  (5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one  ligand  37  24  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NR9
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
 NR9  CAA   C  CR16  0  -0.296   3.8922   1.0778  -1.3855
 NR9  CAB   C  CR6   0   0.144   2.8992   0.7733  -0.4155
 NR9  CAC   C  CR16  0  -0.397   3.1023  -0.3004   0.4237
 NR9  CAD   C  CR16  0  -0.282   5.0174   0.3183  -1.5164
 NR9  CAE   C  CR66  0   0.204   5.2344  -0.7912  -0.6675
 NR9  CAF   C  CR66  0   0.103   4.2619  -1.0940   0.3173
 NR9  NAG   N  N     0  -0.429   6.3683  -1.5144  -0.8134
 NR9  CAH   C  CR16  0  -0.075   6.5654  -2.5217  -0.0042
 NR9  CAI   C  CR16  0  -0.177   4.5118  -2.1928   1.1701
 NR9  CAJ   C  CR16  0  -0.326   5.6643  -2.9068   1.0115
 NR9  CAK   C  C1    0  -0.271   1.7274   1.6363  -0.3646
 NR9  CAL   C  CR5   0  -0.283   0.4953   1.3696   0.0808
 NR9  CAM   C  CR5   0   0.513  -0.6123   2.3886   0.0521
 NR9  NAN   N  N     0  -0.489  -1.7976   1.8919   0.5092
 NR9  CAO   C  CR5   0   0.399  -1.7028   0.6538   0.8901
 NR9  SAP   S  S2    0   0.142  -0.1262  -0.1345   0.7154
 NR9  OAQ   O  O     0  -0.434  -0.4490   3.5235  -0.3439
 NR9  NAR   N  NH1   0  -0.617  -2.6952  -0.0530   1.3924
 NR9  CAS   C  CH2   0  -0.380  -4.0395   0.4638   1.5833
 NR9  CAT   C  CR5   0  -0.152  -5.0118  -0.1382   0.6225
 NR9  SAU   S  S2    0   0.216  -4.8366   0.0820  -1.0784
 NR9  CAV   C  CR15  0  -0.464  -6.2343  -0.8561  -1.4046
 NR9  CAW   C  CR15  0  -0.181  -6.8092  -1.3132  -0.2597
 NR9  CAX   C  CR15  0  -0.229  -6.1033  -0.9025   0.9050
 NR9  HAA   H  HCR6  0   0.269   3.7428   1.9275  -2.0399
 NR9  HAC   H  HCR6  0   0.263   2.4083  -0.5285   1.2236
 NR9  HAD   H  HCR6  0   0.268   5.7658   0.5564  -2.2609
 NR9  HAH   H  HCR6  0   0.269   7.4842  -3.0826  -0.1393
 NR9  HAI   H  HCR6  0   0.277   3.7887  -2.4573   1.9320
 NR9  HAJ   H  HCR6  0   0.276   5.8982  -3.7513   1.6445
 NR9  HAK   H  H     0   0.283   1.8653   2.6346  -0.7686
 NR9  HNAR  H  HNH1  0   0.428  -2.5342  -1.0162   1.6475
 NR9  HAS   H  HCH2  0   0.298  -4.3555   0.2374   2.6018
 NR9  HASA  H  HCH2  0   0.295  -4.0013   1.5469   1.4830
 NR9  HAV   H  HCR5  0   0.298  -6.5584  -1.0141  -2.4216
 NR9  HAW   H  HCR5  0   0.269  -7.6998  -1.9247  -0.2435
 NR9  HAX   H  HCR5  0   0.269  -6.3937  -1.1637   1.9133

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
 NR9  CAA  CAD   aromatic  1.364  0.020  1.364
 NR9  CAA  CAB   aromatic  1.421  0.020  1.421
 NR9  CAA  HAA   single    0.930  0.020  1.080
 NR9  CAK  CAB   single    1.456  0.020  1.456
 NR9  CAB  CAC   aromatic  1.378  0.020  1.378
 NR9  CAC  CAF   aromatic  1.409  0.020  1.409
 NR9  CAC  HAC   single    0.930  0.020  1.080
 NR9  CAD  CAE   aromatic  1.414  0.020  1.414
 NR9  CAD  HAD   single    0.930  0.020  1.080
 NR9  CAE  NAG   aromatic  1.353  0.020  1.353
 NR9  CAE  CAF   aromatic  1.417  0.020  1.417
 NR9  CAF  CAI   aromatic  1.413  0.020  1.413
 NR9  NAG  CAH   aromatic  1.307  0.020  1.307
 NR9  CAH  CAJ   aromatic  1.411  0.020  1.411
 NR9  CAH  HAH   single    0.930  0.020  1.080
 NR9  CAI  CAJ   aromatic  1.365  0.020  1.365
 NR9  CAI  HAI   single    0.930  0.020  1.080
 NR9  CAJ  HAJ   single    0.930  0.020  1.080
 NR9  CAL  CAK   double    1.337  0.020  1.337
 NR9  CAK  HAK   single    0.930  0.020  1.080
 NR9  CAM  CAL   single    1.505  0.020  1.505
 NR9  CAL  SAP   single    1.747  0.020  1.747
 NR9  NAN  CAM   single    1.364  0.020  1.364
 NR9  OAQ  CAM   double    1.213  0.020  1.213
 NR9  NAN  CAO   double    1.299  0.020  1.299
 NR9  NAR  CAO   single    1.318  0.020  1.318
 NR9  CAO  SAP   single    1.771  0.020  1.771
 NR9  CAS  NAR   single    1.453  0.020  1.453
 NR9  NAR  HNAR  single    0.860  0.020  1.020
 NR9  CAS  CAT   single    1.494  0.020  1.494
 NR9  CAS  HAS   single    0.970  0.020  1.090
 NR9  CAS  HASA  single    0.970  0.020  1.090
 NR9  CAX  CAT   aromatic  1.362  0.020  1.362
 NR9  CAT  SAU   aromatic  1.724  0.020  1.724
 NR9  SAU  CAV   aromatic  1.715  0.020  1.715
 NR9  CAW  CAV   aromatic  1.360  0.020  1.360
 NR9  CAV  HAV   single    0.930  0.020  1.080
 NR9  CAX  CAW   aromatic  1.423  0.020  1.423
 NR9  CAW  HAW   single    0.930  0.020  1.080
 NR9  CAX  HAX   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
 NR9  HAA   CAA  CAD  119.52  3.000
 NR9  HAA   CAA  CAB  118.96  3.000
 NR9  CAD   CAA  CAB  121.51  3.000
 NR9  CAK   CAB  CAC  124.00  3.000
 NR9  CAC   CAB  CAA  118.66  3.000
 NR9  CAK   CAB  CAA  117.33  3.000
 NR9  HAC   CAC  CAF  117.67  3.000
 NR9  HAC   CAC  CAB  121.29  3.000
 NR9  CAF   CAC  CAB  120.95  3.000
 NR9  HAD   CAD  CAE  118.66  3.000
 NR9  HAD   CAD  CAA  120.94  3.000
 NR9  CAE   CAD  CAA  120.40  3.000
 NR9  NAG   CAE  CAF  122.42  3.000
 NR9  CAF   CAE  CAD  118.67  3.000
 NR9  NAG   CAE  CAD  118.91  3.000
 NR9  CAI   CAF  CAE  117.66  3.000
 NR9  CAI   CAF  CAC  122.54  3.000
 NR9  CAE   CAF  CAC  119.80  3.000
 NR9  CAH   NAG  CAE  118.14  3.000
 NR9  HAH   CAH  CAJ  119.29  3.000
 NR9  HAH   CAH  NAG  116.68  3.000
 NR9  CAJ   CAH  NAG  124.03  3.000
 NR9  HAI   CAI  CAJ  121.18  3.000
 NR9  HAI   CAI  CAF  119.75  3.000
 NR9  CAJ   CAI  CAF  119.07  3.000
 NR9  HAJ   CAJ  CAI  121.55  3.000
 NR9  HAJ   CAJ  CAH  119.77  3.000
 NR9  CAI   CAJ  CAH  118.68  3.000
 NR9  HAK   CAK  CAL  115.11  3.000
 NR9  HAK   CAK  CAB  115.45  3.000
 NR9  CAL   CAK  CAB  129.42  3.000
 NR9  SAP   CAL  CAM  109.14  3.000
 NR9  SAP   CAL  CAK  128.37  3.000
 NR9  CAM   CAL  CAK  122.46  3.000
 NR9  OAQ   CAM  NAN  124.55  3.000
 NR9  OAQ   CAM  CAL  122.71  3.000
 NR9  NAN   CAM  CAL  112.74  3.000
 NR9  CAO   NAN  CAM  112.45  3.000
 NR9  NAR   CAO  SAP  117.98  3.000
 NR9  SAP   CAO  NAN  117.41  3.000
 NR9  NAR   CAO  NAN  124.62  3.000
 NR9  CAO   SAP  CAL   88.24  3.000
 NR9  HNAR  NAR  CAS  116.99  3.000
 NR9  HNAR  NAR  CAO  119.21  3.000
 NR9  CAS   NAR  CAO  123.79  3.000
 NR9  HASA  CAS  HAS  107.63  3.000
 NR9  HASA  CAS  CAT  111.38  3.000
 NR9  HAS   CAS  CAT  109.18  3.000
 NR9  HASA  CAS  NAR  108.02  3.000
 NR9  HAS   CAS  NAR  108.49  3.000
 NR9  CAT   CAS  NAR  111.99  3.000
 NR9  CAX   CAT  SAU  110.96  3.000
 NR9  SAU   CAT  CAS  121.13  3.000
 NR9  CAX   CAT  CAS  127.91  3.000
 NR9  CAV   SAU  CAT   92.01  3.000
 NR9  HAV   CAV  CAW  128.10  3.000
 NR9  HAV   CAV  SAU  120.29  3.000
 NR9  CAW   CAV  SAU  111.61  3.000
 NR9  HAW   CAW  CAX  124.07  3.000
 NR9  HAW   CAW  CAV  123.45  3.000
 NR9  CAX   CAW  CAV  112.48  3.000
 NR9  HAX   CAX  CAW  124.09  3.000
 NR9  HAX   CAX  CAT  122.96  3.000
 NR9  CAW   CAX  CAT  112.95  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
 NR9  CONST_01  NAG   CAE  CAD  CAA   180.00   0.0  0
 NR9  CONST_02  CAF   CAE  CAD  CAA     0.00   0.0  0
 NR9  CONST_03  CAF   CAC  CAB  CAA     0.00   0.0  0
 NR9  CONST_04  CAE   CAD  CAA  CAB     0.00   0.0  0
 NR9  CONST_05  CAE   CAF  CAC  CAB     0.00   0.0  0
 NR9  CONST_06  CAI   CAF  CAC  CAB   180.00   0.0  0
 NR9  CONST_07  CAD   CAA  CAB  CAC     0.00   0.0  0
 NR9  CONST_08  CAD   CAE  CAF  CAC     0.00   0.0  0
 NR9  CONST_09  NAG   CAE  CAF  CAC   180.00   0.0  0
 NR9  CONST_10  CAJ   CAI  CAF  CAC   180.00   0.0  0
 NR9  CONST_11  CAH   NAG  CAE  CAD   180.00   0.0  0
 NR9  CONST_12  CAI   CAF  CAE  CAD   180.00   0.0  0
 NR9  CONST_13  CAJ   CAH  NAG  CAE     0.00   0.0  0
 NR9  CONST_14  CAJ   CAI  CAF  CAE     0.00   0.0  0
 NR9  CONST_15  CAH   NAG  CAE  CAF     0.00   0.0  0
 NR9  CONST_16  CAH   CAJ  CAI  CAF     0.00   0.0  0
 NR9  CONST_17  CAI   CAF  CAE  NAG     0.00   0.0  0
 NR9  CONST_18  CAI   CAJ  CAH  NAG     0.00   0.0  0
 NR9  CONST_19  CAV   CAW  CAX  CAT     0.00   0.0  0
 NR9  CONST_20  CAW   CAV  SAU  CAT     0.00   0.0  0
 NR9  CONST_21  CAW   CAX  CAT  SAU     0.00   0.0  0
 NR9  CONST_22  CAX   CAW  CAV  SAU     0.00   0.0  0
 NR9  CONST_23  CAX   CAT  SAU  CAV     0.00   0.0  0
 NR9  CONST_24  SAP   CAO  NAN  CAM     0.00   0.0  0
 NR9  CONST_25  CAK   CAB  CAA  CAD   180.00   0.0  0
 NR9  CONST_26  CAK   CAB  CAC  CAF   180.00   0.0  0
 NR9  CONST_27  CAW   CAX  CAT  CAS   180.00   0.0  0
 NR9  CONST_28  CAV   SAU  CAT  CAS   180.00   0.0  0
 NR9  CONST_29  NAR   CAO  NAN  CAM   180.00   0.0  0
 NR9  CONST_30  HAC   CAC  CAB  CAA   180.00   0.0  0
 NR9  CONST_31  HAD   CAD  CAA  CAB   180.00   0.0  0
 NR9  CONST_32  HAA   CAA  CAB  CAC   180.00   0.0  0
 NR9  CONST_33  HAI   CAI  CAF  CAC     0.00   0.0  0
 NR9  CONST_34  HAH   CAH  NAG  CAE   180.00   0.0  0
 NR9  CONST_35  HAJ   CAJ  CAI  CAF   180.00   0.0  0
 NR9  CONST_36  HAW   CAW  CAX  CAT   180.00   0.0  0
 NR9  CONST_37  HAV   CAV  SAU  CAT   180.00   0.0  0
 NR9  CONST_38  HAX   CAX  CAT  SAU   180.00   0.0  0
 NR9  CONST_39  CAS   NAR  CAO  NAN     0.00   0.0  0
 NR9  CONST_40  CAS   NAR  CAO  SAP   180.00   0.0  0
 NR9  CONST_41  HNAR  NAR  CAO  NAN   180.00   0.0  0
 NR9  Var_01    CAL   CAK  CAB  CAA   155.10  30.0  1
 NR9  Var_02    CAM   CAL  CAK  CAB  -179.63  30.0  2
 NR9  Var_03    CAT   CAS  NAR  CAO   109.16  30.0  2
 NR9  Var_04    CAX   CAT  CAS  NAR   117.61  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
 NR9  plan-1  CAK   0.020
 NR9  plan-1  CAL   0.020
 NR9  plan-1  CAM   0.020
 NR9  plan-1  NAN   0.020
 NR9  plan-1  CAO   0.020
 NR9  plan-1  SAP   0.020
 NR9  plan-1  OAQ   0.020
 NR9  plan-1  NAR   0.020
 NR9  plan-1  CAS   0.020
 NR9  plan-1  HNAR  0.020
 NR9  plan-2  CAS   0.020
 NR9  plan-2  CAT   0.020
 NR9  plan-2  SAU   0.020
 NR9  plan-2  CAV   0.020
 NR9  plan-2  CAW   0.020
 NR9  plan-2  CAX   0.020
 NR9  plan-2  HAV   0.020
 NR9  plan-2  HAW   0.020
 NR9  plan-2  HAX   0.020
 NR9  plan-3  CAA   0.020
 NR9  plan-3  CAB   0.020
 NR9  plan-3  CAC   0.020
 NR9  plan-3  CAD   0.020
 NR9  plan-3  CAE   0.020
 NR9  plan-3  CAF   0.020
 NR9  plan-3  NAG   0.020
 NR9  plan-3  CAH   0.020
 NR9  plan-3  CAI   0.020
 NR9  plan-3  CAJ   0.020
 NR9  plan-3  CAK   0.020
 NR9  plan-3  HAA   0.020
 NR9  plan-3  HAC   0.020
 NR9  plan-3  HAD   0.020
 NR9  plan-3  HAH   0.020
 NR9  plan-3  HAI   0.020
 NR9  plan-3  HAJ   0.020

