# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 18:12:21 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=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
 3O0  3O0  {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone  ligand  36  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 GRAND
;

data_comp_3O0
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
 3O0  CLA   CL  CL     0  -0.121  -7.8081  -0.7404   0.1512
 3O0  CAC   C   CR16   0  -0.216   5.6470   0.8163   1.2633
 3O0  CAD   C   CR16   0  -0.235   4.5526   1.5790   0.8889
 3O0  CAE   C   CR6    0  -0.027   3.5813   1.0523   0.0394
 3O0  CAF   C   C      0   0.383   2.4248   1.9131  -0.3651
 3O0  CAG   C   CR5    0  -0.473   1.1156   1.3801  -0.2684
 3O0  CAH   C   CR5    0   0.640  -0.0720   2.0451  -0.6157
 3O0  NAI   N   N      0  -0.481  -1.2211   1.3650  -0.3814
 3O0  CAJ   C   CR16   0  -0.290  -4.0025   0.4471  -0.1425
 3O0  CAK   C   CR16   0  -0.177  -5.3878   0.4074  -0.2113
 3O0  CAL   C   CR6    0  -0.049  -6.0782  -0.7017   0.2442
 3O0  CAM   C   CR16   0  -0.244   5.8071  -0.4702   0.7729
 3O0  CAN   C   CR6    0   0.279   4.8493  -0.9698  -0.0950
 3O0  CAO   C   CR16   0  -0.300   3.7353  -0.2311  -0.4658
 3O0  OAP   O   O      0  -0.458   2.6521   3.0654  -0.7441
 3O0  SAQ   S   S2     0   0.186   0.6942  -0.1805   0.4211
 3O0  CAR   C   CR5    0   0.375  -0.9804   0.2018   0.1529
 3O0  NAS   N   NH1    0  -0.754  -1.9108  -0.7011   0.5015
 3O0  CAT   C   CR6    0   0.389  -3.3014  -0.6354   0.3874
 3O0  CAU   C   CR16   0  -0.323  -4.0141  -1.7469   0.8440
 3O0  CAV   C   CR16   0  -0.195  -5.3937  -1.7845   0.7751
 3O0  OAW   O   O      0  -0.396   5.9710  -2.9540  -0.2807
 3O0  NAX   N   N      1   0.314   5.0158  -2.3096  -0.6420
 3O0  OAY   O   O     -1  -0.351   4.1902  -2.7076  -1.4290
 3O0  HNAA  H   HNH2   0   0.407   0.6966   3.7954  -1.2913
 3O0  HNAB  H   HNH2   0   0.380  -1.0383   3.6742  -1.3418
 3O0  HAC   H   HCR6   0   0.264   6.3859   1.2254   1.9379
 3O0  HAD   H   HCR6   0   0.261   4.4441   2.5855   1.2710
 3O0  HAJ   H   HCR6   0   0.292  -3.4838   1.3194  -0.5044
 3O0  HAK   H   HCR6   0   0.261  -5.9191   1.2535  -0.6250
 3O0  HAM   H   HCR6   0   0.283   6.6655  -1.0580   1.0638
 3O0  HAO   H   HCR6   0   0.297   3.0144  -0.6407  -1.1600
 3O0  HNAS  H   HNH1   0   0.400  -1.5652  -1.5577   0.9082
 3O0  HAU   H   HCR6   0   0.247  -3.4866  -2.5966   1.2599
 3O0  HAV   H   HCR6   0   0.261  -5.9250  -2.6547   1.1349
 3O0  NAA   N   NH2    0  -0.826  -0.1433   3.2613  -1.1441

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
 3O0  NAA  CAH   single    1.328  0.020  1.328
 3O0  CAC  CAM   aromatic  1.386  0.020  1.386
 3O0  CAD  CAC   aromatic  1.386  0.020  1.386
 3O0  CAE  CAD   aromatic  1.394  0.020  1.394
 3O0  CAE  CAO   aromatic  1.388  0.020  1.388
 3O0  CAF  CAE   single    1.497  0.020  1.497
 3O0  CAG  CAF   single    1.417  0.020  1.417
 3O0  CAG  SAQ   aromatic  1.757  0.020  1.757
 3O0  CAH  CAG   aromatic  1.405  0.020  1.405
 3O0  NAI  CAH   aromatic  1.356  0.020  1.356
 3O0  NAI  CAR   aromatic  1.303  0.020  1.303
 3O0  CAJ  CAT   aromatic  1.394  0.020  1.394
 3O0  CAJ  CAK   aromatic  1.388  0.020  1.388
 3O0  CAK  CAL   aromatic  1.384  0.020  1.384
 3O0  CAL  CLA   single    1.733  0.020  1.733
 3O0  CAL  CAV   aromatic  1.387  0.020  1.387
 3O0  CAN  CAM   aromatic  1.386  0.020  1.386
 3O0  CAN  NAX   single    1.457  0.020  1.457
 3O0  CAO  CAN   aromatic  1.387  0.020  1.387
 3O0  OAP  CAF   double    1.234  0.020  1.234
 3O0  CAR  SAQ   aromatic  1.739  0.020  1.739
 3O0  NAS  CAR   single    1.342  0.020  1.342
 3O0  NAS  CAT   single    1.397  0.020  1.397
 3O0  CAT  CAU   aromatic  1.397  0.020  1.397
 3O0  CAU  CAV   aromatic  1.382  0.020  1.382
 3O0  NAX  OAW   double    1.208  0.020  1.208
 3O0  OAY  NAX   single    1.208  0.020  1.208
 3O0  NAA  HNAA  single    0.860  0.020  1.020
 3O0  NAA  HNAB  single    0.860  0.020  1.020
 3O0  CAC  HAC   single    0.930  0.020  1.080
 3O0  CAD  HAD   single    0.930  0.020  1.080
 3O0  CAJ  HAJ   single    0.930  0.020  1.080
 3O0  CAK  HAK   single    0.930  0.020  1.080
 3O0  CAM  HAM   single    0.930  0.020  1.080
 3O0  CAO  HAO   single    0.930  0.020  1.080
 3O0  NAS  HNAS  single    0.860  0.020  1.020
 3O0  CAU  HAU   single    0.930  0.020  1.080
 3O0  CAV  HAV   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
 3O0  HAC   CAC  CAM   119.55  3.000
 3O0  HAC   CAC  CAD   120.01  3.000
 3O0  CAM   CAC  CAD   120.44  3.000
 3O0  HAD   CAD  CAE   119.80  3.000
 3O0  HAD   CAD  CAC   119.72  3.000
 3O0  CAE   CAD  CAC   120.47  3.000
 3O0  CAO   CAE  CAF   121.26  3.000
 3O0  CAF   CAE  CAD   119.05  3.000
 3O0  CAO   CAE  CAD   119.61  3.000
 3O0  OAP   CAF  CAG   122.85  3.000
 3O0  OAP   CAF  CAE   118.52  3.000
 3O0  CAG   CAF  CAE   118.62  3.000
 3O0  SAQ   CAG  CAH   108.34  3.000
 3O0  CAH   CAG  CAF   125.89  3.000
 3O0  SAQ   CAG  CAF   125.62  3.000
 3O0  NAI   CAH  CAG   115.87  3.000
 3O0  NAI   CAH  NAA   118.87  3.000
 3O0  CAG   CAH  NAA   125.26  3.000
 3O0  CAR   NAI  CAH   111.24  3.000
 3O0  HAJ   CAJ  CAT   120.93  3.000
 3O0  HAJ   CAJ  CAK   119.15  3.000
 3O0  CAT   CAJ  CAK   119.91  3.000
 3O0  HAK   CAK  CAL   120.53  3.000
 3O0  HAK   CAK  CAJ   119.15  3.000
 3O0  CAL   CAK  CAJ   120.32  3.000
 3O0  CAV   CAL  CAK   120.37  3.000
 3O0  CAV   CAL  CLA   119.73  3.000
 3O0  CAK   CAL  CLA   119.89  3.000
 3O0  HAM   CAM  CAN   121.44  3.000
 3O0  HAM   CAM  CAC   120.11  3.000
 3O0  CAN   CAM  CAC   118.45  3.000
 3O0  NAX   CAN  CAO   118.76  3.000
 3O0  CAO   CAN  CAM   122.04  3.000
 3O0  NAX   CAN  CAM   119.20  3.000
 3O0  HAO   CAO  CAN   120.35  3.000
 3O0  HAO   CAO  CAE   120.66  3.000
 3O0  CAN   CAO  CAE   118.97  3.000
 3O0  CAR   SAQ  CAG    88.58  3.000
 3O0  NAS   CAR  SAQ   118.66  3.000
 3O0  NAS   CAR  NAI   125.38  3.000
 3O0  SAQ   CAR  NAI   115.96  3.000
 3O0  HNAS  NAS  CAT   114.44  3.000
 3O0  HNAS  NAS  CAR   115.98  3.000
 3O0  CAT   NAS  CAR   129.58  3.000
 3O0  CAU   CAT  NAS   116.34  3.000
 3O0  CAU   CAT  CAJ   119.03  3.000
 3O0  NAS   CAT  CAJ   124.62  3.000
 3O0  HAU   CAU  CAV   118.95  3.000
 3O0  HAU   CAU  CAT   120.08  3.000
 3O0  CAV   CAU  CAT   120.97  3.000
 3O0  HAV   CAV  CAU   119.73  3.000
 3O0  HAV   CAV  CAL   120.88  3.000
 3O0  CAU   CAV  CAL   119.39  3.000
 3O0  OAY   NAX  OAW   124.03  3.000
 3O0  OAY   NAX  CAN   118.00  3.000
 3O0  OAW   NAX  CAN   117.96  3.000
 3O0  HNAB  NAA  HNAA  119.76  3.000
 3O0  HNAB  NAA  CAH   120.14  3.000
 3O0  HNAA  NAA  CAH   119.98  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
 3O0  CONST_01  CAO   CAN  CAM  CAC     0.00   0.0  0
 3O0  CONST_02  CAO   CAE  CAD  CAC     0.00   0.0  0
 3O0  CONST_03  CAN   CAM  CAC  CAD     0.00   0.0  0
 3O0  CONST_04  CAN   CAO  CAE  CAD     0.00   0.0  0
 3O0  CONST_05  CAM   CAC  CAD  CAE     0.00   0.0  0
 3O0  CONST_06  CAM   CAN  CAO  CAE     0.00   0.0  0
 3O0  CONST_07  NAI   CAR  SAQ  CAG     0.00   0.0  0
 3O0  CONST_08  CAR   NAI  CAH  CAG     0.00   0.0  0
 3O0  CONST_09  CAR   SAQ  CAG  CAH     0.00   0.0  0
 3O0  CONST_10  SAQ   CAR  NAI  CAH     0.00   0.0  0
 3O0  CONST_11  SAQ   CAG  CAH  NAI     0.00   0.0  0
 3O0  CONST_12  CAV   CAU  CAT  CAJ     0.00   0.0  0
 3O0  CONST_13  CAV   CAL  CAK  CAJ     0.00   0.0  0
 3O0  CONST_14  CAU   CAT  CAJ  CAK     0.00   0.0  0
 3O0  CONST_15  CAU   CAV  CAL  CAK     0.00   0.0  0
 3O0  CONST_16  CAT   CAJ  CAK  CAL     0.00   0.0  0
 3O0  CONST_17  CAT   CAU  CAV  CAL     0.00   0.0  0
 3O0  CONST_18  CAJ   CAK  CAL  CLA   180.00   0.0  0
 3O0  CONST_19  CAU   CAV  CAL  CLA   180.00   0.0  0
 3O0  CONST_20  SAQ   CAG  CAH  NAA   180.00   0.0  0
 3O0  CONST_21  CAR   NAI  CAH  NAA   180.00   0.0  0
 3O0  CONST_22  NAX   CAN  CAM  CAC   180.00   0.0  0
 3O0  CONST_23  CAF   CAE  CAD  CAC   180.00   0.0  0
 3O0  CONST_24  NAX   CAN  CAO  CAE   180.00   0.0  0
 3O0  CONST_25  CAN   CAO  CAE  CAF   180.00   0.0  0
 3O0  CONST_26  CAR   SAQ  CAG  CAF   180.00   0.0  0
 3O0  CONST_27  NAI   CAH  CAG  CAF   180.00   0.0  0
 3O0  CONST_28  NAS   CAR  SAQ  CAG   180.00   0.0  0
 3O0  CONST_29  NAS   CAR  NAI  CAH   180.00   0.0  0
 3O0  CONST_30  NAS   CAT  CAJ  CAK   180.00   0.0  0
 3O0  CONST_31  CAV   CAU  CAT  NAS   180.00   0.0  0
 3O0  CONST_32  HAM   CAM  CAC  CAD   180.00   0.0  0
 3O0  CONST_33  HAO   CAO  CAE  CAD   180.00   0.0  0
 3O0  CONST_34  HAC   CAC  CAD  CAE   180.00   0.0  0
 3O0  CONST_35  HAU   CAU  CAT  CAJ   180.00   0.0  0
 3O0  CONST_36  HAV   CAV  CAL  CAK   180.00   0.0  0
 3O0  CONST_37  HAJ   CAJ  CAK  CAL   180.00   0.0  0
 3O0  CONST_38  HAD   CAD  CAC  CAM   180.00   0.0  0
 3O0  CONST_39  HAK   CAK  CAJ  CAT   180.00   0.0  0
 3O0  CONST_40  OAW   NAX  CAN  CAM     0.00   0.0  0
 3O0  CONST_41  OAY   NAX  CAN  CAM   180.00   0.0  0
 3O0  CONST_42  OAW   NAX  CAN  CAO   180.00   0.0  0
 3O0  CONST_43  OAY   NAX  CAN  CAO     0.00   0.0  0
 3O0  CONST_44  HNAA  NAA  CAH  CAG     0.00   0.0  0
 3O0  CONST_45  HNAB  NAA  CAH  CAG   180.00   0.0  0
 3O0  Var_01    CAG   CAF  CAE  CAD  -131.84  30.0  2
 3O0  Var_02    SAQ   CAG  CAF  CAE     5.54  30.0  2
 3O0  Var_03    CAT   NAS  CAR  NAI     0.12  30.0  1
 3O0  Var_04    CAR   NAS  CAT  CAJ     0.06  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
 3O0  plan-1  CAF   0.020
 3O0  plan-1  CAG   0.020
 3O0  plan-1  CAH   0.020
 3O0  plan-1  NAI   0.020
 3O0  plan-1  SAQ   0.020
 3O0  plan-1  CAR   0.020
 3O0  plan-1  NAS   0.020
 3O0  plan-1  NAA   0.020
 3O0  plan-2  CAC   0.020
 3O0  plan-2  CAD   0.020
 3O0  plan-2  CAE   0.020
 3O0  plan-2  CAF   0.020
 3O0  plan-2  CAM   0.020
 3O0  plan-2  CAN   0.020
 3O0  plan-2  CAO   0.020
 3O0  plan-2  NAX   0.020
 3O0  plan-2  HAC   0.020
 3O0  plan-2  HAD   0.020
 3O0  plan-2  HAM   0.020
 3O0  plan-2  HAO   0.020
 3O0  plan-3  CLA   0.020
 3O0  plan-3  CAJ   0.020
 3O0  plan-3  CAK   0.020
 3O0  plan-3  CAL   0.020
 3O0  plan-3  NAS   0.020
 3O0  plan-3  CAT   0.020
 3O0  plan-3  CAU   0.020
 3O0  plan-3  CAV   0.020
 3O0  plan-3  HAJ   0.020
 3O0  plan-3  HAK   0.020
 3O0  plan-3  HAU   0.020
 3O0  plan-3  HAV   0.020
 3O0  plan-4  CAN   0.020
 3O0  plan-4  OAW   0.020
 3O0  plan-4  NAX   0.020
 3O0  plan-4  OAY   0.020
 3O0  plan-5  CAH   0.020
 3O0  plan-5  HNAA  0.020
 3O0  plan-5  HNAB  0.020
 3O0  plan-5  NAA   0.020
 3O0  plan-6  CAE   0.020
 3O0  plan-6  CAF   0.020
 3O0  plan-6  CAG   0.020
 3O0  plan-6  OAP   0.020

