# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:41:58 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc(Nc2sc(Br)cn2)cc1
#
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
 AD6  AD6  4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide  ligand  27  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AD6
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
 AD6  NAI   N   N     0  -0.425  12.1061   2.5384   6.6397
 AD6  CAH   C   CR15  0   0.037  11.2609   3.6061   6.5889
 AD6  CAN   C   CR5   0  -0.382  10.5298   3.7158   5.4569
 AD6  SAL   S   S2    0   0.238  10.9075   2.4207   4.3689
 AD6  CAQ   C   CR5   0   0.299  12.0342   1.8273   5.5564
 AD6  NAK   N   NH1   0  -0.741  12.8410   0.7536   5.3546
 AD6  CAO   C   CR6   0   0.382  12.8334  -0.1696   4.3167
 AD6  CAE   C   CR16  0  -0.293  11.6707  -0.5436   3.6460
 AD6  CAG   C   CR16  0  -0.263  11.7340  -1.4636   2.6118
 AD6  CAD   C   CR16  0  -0.299  14.0409  -0.7779   3.9633
 AD6  CAF   C   CR16  0  -0.240  14.0851  -1.7156   2.9534
 AD6  CAP   C   CR6   0  -0.042  12.9365  -2.0534   2.2402
 AD6  CAM   C   C     0   0.530  13.0474  -3.0730   1.1554
 AD6  OAB   O   O     0  -0.425  13.9438  -3.8939   1.1416
 AD6  NAJ   N   NH1   0  -0.644  12.0865  -3.0280   0.2032
 AD6  CAA   C   CH3   0  -0.492  12.0867  -3.9529  -0.9027
 AD6  BR    BR  BR    0   0.032   9.2500   4.9821   5.0259
 AD6  HAH   H   HCR5  0   0.268  11.2024   4.2860   7.4263
 AD6  HAK   H   HNH1  0   0.391  13.6075   0.7011   6.0072
 AD6  HAE   H   HCR6  0   0.268  10.7016  -0.1688   3.9443
 AD6  HAD   H   HCR6  0   0.242  14.9525  -0.5105   4.4835
 AD6  HAG   H   HCR6  0   0.232  10.8040  -1.7424   2.1333
 AD6  HAF   H   HCR6  0   0.261  15.0256  -2.1864   2.7013
 AD6  HAJ   H   HNH1  0   0.370  11.5146  -2.2057   0.1310
 AD6  HAA1  H   HCH3  0   0.218  11.1389  -3.8723  -1.4301
 AD6  HAA2  H   HCH3  0   0.229  12.8962  -3.7612  -1.6103
 AD6  HAA3  H   HCH3  0   0.249  12.1911  -4.9745  -0.5432

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
 AD6  NAI  CAH   aromatic  1.363  0.020  1.363
 AD6  NAI  CAQ   aromatic  1.298  0.020  1.298
 AD6  CAH  CAN   aromatic  1.352  0.020  1.352
 AD6  CAN  SAL   aromatic  1.733  0.020  1.733
 AD6  CAN  BR    single    1.851  0.020  1.851
 AD6  SAL  CAQ   aromatic  1.741  0.020  1.741
 AD6  CAQ  NAK   single    1.358  0.020  1.358
 AD6  NAK  CAO   single    1.389  0.020  1.389
 AD6  CAO  CAE   aromatic  1.393  0.020  1.393
 AD6  CAO  CAD   aromatic  1.398  0.020  1.398
 AD6  CAE  CAG   aromatic  1.386  0.020  1.386
 AD6  CAG  CAP   aromatic  1.390  0.020  1.390
 AD6  CAD  CAF   aromatic  1.379  0.020  1.379
 AD6  CAF  CAP   aromatic  1.394  0.020  1.394
 AD6  CAP  CAM   single    1.493  0.020  1.493
 AD6  CAM  OAB   double    1.216  0.020  1.216
 AD6  CAM  NAJ   single    1.353  0.020  1.353
 AD6  NAJ  CAA   single    1.442  0.020  1.442
 AD6  CAH  HAH   single    0.930  0.020  1.080
 AD6  NAK  HAK   single    0.860  0.020  1.020
 AD6  CAE  HAE   single    0.930  0.020  1.080
 AD6  CAD  HAD   single    0.930  0.020  1.080
 AD6  CAG  HAG   single    0.930  0.020  1.080
 AD6  CAF  HAF   single    0.930  0.020  1.080
 AD6  NAJ  HAJ   single    0.860  0.020  1.020
 AD6  CAA  HAA1  single    0.970  0.020  1.090
 AD6  CAA  HAA2  single    0.970  0.020  1.090
 AD6  CAA  HAA3  single    0.970  0.020  1.090

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
 AD6  CAQ   NAI  CAH   111.34  3.000
 AD6  HAH   CAH  CAN   124.66  3.000
 AD6  HAH   CAH  NAI   119.86  3.000
 AD6  CAN   CAH  NAI   115.48  3.000
 AD6  BR    CAN  SAL   121.04  3.000
 AD6  BR    CAN  CAH   128.63  3.000
 AD6  SAL   CAN  CAH   110.31  3.000
 AD6  CAQ   SAL  CAN    88.14  3.000
 AD6  NAK   CAQ  SAL   123.54  3.000
 AD6  NAK   CAQ  NAI   121.62  3.000
 AD6  SAL   CAQ  NAI   114.73  3.000
 AD6  HAK   NAK  CAO   116.96  3.000
 AD6  HAK   NAK  CAQ   113.37  3.000
 AD6  CAO   NAK  CAQ   129.28  3.000
 AD6  CAD   CAO  CAE   118.84  3.000
 AD6  CAD   CAO  NAK   118.26  3.000
 AD6  CAE   CAO  NAK   122.87  3.000
 AD6  HAE   CAE  CAG   118.49  3.000
 AD6  HAE   CAE  CAO   121.48  3.000
 AD6  CAG   CAE  CAO   119.96  3.000
 AD6  HAG   CAG  CAP   121.05  3.000
 AD6  HAG   CAG  CAE   117.50  3.000
 AD6  CAP   CAG  CAE   121.38  3.000
 AD6  HAD   CAD  CAF   119.52  3.000
 AD6  HAD   CAD  CAO   119.89  3.000
 AD6  CAF   CAD  CAO   120.59  3.000
 AD6  HAF   CAF  CAP   119.47  3.000
 AD6  HAF   CAF  CAD   119.64  3.000
 AD6  CAP   CAF  CAD   120.88  3.000
 AD6  CAM   CAP  CAF   118.44  3.000
 AD6  CAM   CAP  CAG   123.25  3.000
 AD6  CAF   CAP  CAG   118.25  3.000
 AD6  NAJ   CAM  OAB   122.55  3.000
 AD6  NAJ   CAM  CAP   115.83  3.000
 AD6  OAB   CAM  CAP   121.62  3.000
 AD6  HAJ   NAJ  CAA   118.05  3.000
 AD6  HAJ   NAJ  CAM   118.83  3.000
 AD6  CAA   NAJ  CAM   121.21  3.000
 AD6  HAA3  CAA  HAA2  107.93  3.000
 AD6  HAA3  CAA  HAA1  108.26  3.000
 AD6  HAA2  CAA  HAA1  108.59  3.000
 AD6  HAA3  CAA  NAJ   110.42  3.000
 AD6  HAA2  CAA  NAJ   112.61  3.000
 AD6  HAA1  CAA  NAJ   108.92  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
 AD6  CONST_01  SAL   CAN  CAH  NAI     0.00   0.0  0
 AD6  CONST_02  CAN   SAL  CAQ  NAI     0.00   0.0  0
 AD6  CONST_03  SAL   CAQ  NAI  CAH     0.00   0.0  0
 AD6  CONST_04  CAQ   SAL  CAN  CAH     0.00   0.0  0
 AD6  CONST_05  CAQ   NAI  CAH  CAN     0.00   0.0  0
 AD6  CONST_06  CAP   CAG  CAE  CAO     0.00   0.0  0
 AD6  CONST_07  CAP   CAF  CAD  CAO     0.00   0.0  0
 AD6  CONST_08  CAF   CAD  CAO  CAE     0.00   0.0  0
 AD6  CONST_09  CAF   CAP  CAG  CAE     0.00   0.0  0
 AD6  CONST_10  CAD   CAO  CAE  CAG     0.00   0.0  0
 AD6  CONST_11  CAD   CAF  CAP  CAG     0.00   0.0  0
 AD6  CONST_12  BR    CAN  CAH  NAI   180.00   0.0  0
 AD6  CONST_13  NAK   CAQ  NAI  CAH   180.00   0.0  0
 AD6  CONST_14  NAK   CAQ  SAL  CAN   180.00   0.0  0
 AD6  CONST_15  BR    CAN  SAL  CAQ   180.00   0.0  0
 AD6  CONST_16  CAG   CAE  CAO  NAK   180.00   0.0  0
 AD6  CONST_17  CAF   CAD  CAO  NAK   180.00   0.0  0
 AD6  CONST_18  CAM   CAP  CAG  CAE   180.00   0.0  0
 AD6  CONST_19  CAM   CAP  CAF  CAD   180.00   0.0  0
 AD6  CONST_20  HAH   CAH  CAN  SAL   180.00   0.0  0
 AD6  CONST_21  HAG   CAG  CAE  CAO   180.00   0.0  0
 AD6  CONST_22  HAF   CAF  CAD  CAO   180.00   0.0  0
 AD6  CONST_23  HAD   CAD  CAO  CAE   180.00   0.0  0
 AD6  CONST_24  HAE   CAE  CAO  CAD   180.00   0.0  0
 AD6  CONST_25  CAA   NAJ  CAM  CAP   180.00   0.0  0
 AD6  CONST_27  CAA   NAJ  CAM  OAB     0.00   0.0  0
 AD6  Var_01    CAO   NAK  CAQ  NAI   174.58  30.0  2
 AD6  Var_02    CAE   CAO  NAK  CAQ   -31.29  30.0  2
 AD6  Var_03    OAB   CAM  CAP  CAG  -154.01  30.0  2
 AD6  Var_04    HAA1  CAA  NAJ  CAM   169.00  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
 AD6  plan-1  NAI  0.020
 AD6  plan-1  CAH  0.020
 AD6  plan-1  CAN  0.020
 AD6  plan-1  SAL  0.020
 AD6  plan-1  CAQ  0.020
 AD6  plan-1  NAK  0.020
 AD6  plan-1  BR   0.020
 AD6  plan-1  HAH  0.020
 AD6  plan-2  NAK  0.020
 AD6  plan-2  CAO  0.020
 AD6  plan-2  CAE  0.020
 AD6  plan-2  CAG  0.020
 AD6  plan-2  CAD  0.020
 AD6  plan-2  CAF  0.020
 AD6  plan-2  CAP  0.020
 AD6  plan-2  CAM  0.020
 AD6  plan-2  HAE  0.020
 AD6  plan-2  HAD  0.020
 AD6  plan-2  HAG  0.020
 AD6  plan-2  HAF  0.020
 AD6  plan-3  CAP  0.020
 AD6  plan-3  CAM  0.020
 AD6  plan-3  OAB  0.020
 AD6  plan-3  NAJ  0.020
 AD6  plan-3  CAA  0.020
 AD6  plan-3  HAJ  0.020

