# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:07:14 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2sc(NC(C)=O)nc2c1
#
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
 7QQ  7QQ  N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide  ligand  25  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7QQ
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
 7QQ  CAB   C  CH3   0  -0.788   5.2063  -0.8496  -0.0100
 7QQ  CAK   C  C     0   0.527   3.9134  -0.0911  -0.0153
 7QQ  OAC   O  O     0  -0.443   3.8229   1.1202  -0.0169
 7QQ  NAH   N  NH1   0  -0.685   2.7945  -0.8804  -0.0148
 7QQ  CAM   C  CR5   0   0.305   1.5058  -0.4232  -0.0115
 7QQ  SAJ   S  S2    0   0.216   1.1370   1.2853  -0.0186
 7QQ  NAG   N  N     0  -0.453   0.5079  -1.2382  -0.0030
 7QQ  CAN   C  CR56  0   0.376  -0.6800  -0.5466  -0.0008
 7QQ  CAF   C  CR16  0  -0.421  -1.9415  -1.1290   0.0099
 7QQ  CAO   C  CR56  0  -0.258  -0.5487   0.8501  -0.0092
 7QQ  CAE   C  CR16  0  -0.270  -1.6648   1.6681  -0.0078
 7QQ  CAD   C  CR16  0  -0.393  -2.9240   1.0873   0.0027
 7QQ  CAL   C  CR6   0   0.390  -3.0645  -0.3082   0.0123
 7QQ  OAI   O  O2    0  -0.474  -4.2558  -0.9382   0.0239
 7QQ  CAA   C  CH3   0  -0.436  -5.4368  -0.1615   0.0305
 7QQ  HAB1  H  HCH3  0   0.276   6.0467  -0.1621  -0.0237
 7QQ  HAB2  H  HCH3  0   0.281   5.2745  -1.4770   0.8798
 7QQ  HAB3  H  HCH3  0   0.280   5.2687  -1.5064  -0.8785
 7QQ  HAH   H  HNH1  0   0.431   2.8968  -1.8863  -0.0138
 7QQ  HAF   H  HCR6  0   0.266  -2.0471  -2.2067   0.0171
 7QQ  HAE   H  HCR6  0   0.276  -1.5717   2.7459  -0.0141
 7QQ  HAD   H  HCR6  0   0.283  -3.7874   1.7373   0.0032
 7QQ  HAA1  H  HCH3  0   0.228  -5.5184   0.4676  -0.8595
 7QQ  HAA2  H  HCH3  0   0.260  -6.2673  -0.8630   0.0383
 7QQ  HAA3  H  HCH3  0   0.228  -5.5052   0.4722   0.9184

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
 7QQ  CAB  CAK   single    1.499  0.020  1.499
 7QQ  CAK  OAC   double    1.215  0.020  1.215
 7QQ  CAK  NAH   single    1.369  0.020  1.369
 7QQ  NAH  CAM   single    1.367  0.020  1.367
 7QQ  CAM  SAJ   aromatic  1.748  0.020  1.748
 7QQ  CAM  NAG   aromatic  1.288  0.020  1.288
 7QQ  SAJ  CAO   aromatic  1.741  0.020  1.741
 7QQ  NAG  CAN   aromatic  1.375  0.020  1.375
 7QQ  CAN  CAF   aromatic  1.390  0.020  1.390
 7QQ  CAN  CAO   aromatic  1.403  0.020  1.403
 7QQ  CAF  CAL   aromatic  1.391  0.020  1.391
 7QQ  CAO  CAE   aromatic  1.384  0.020  1.384
 7QQ  CAE  CAD   aromatic  1.387  0.020  1.387
 7QQ  CAD  CAL   aromatic  1.403  0.020  1.403
 7QQ  CAL  OAI   single    1.348  0.020  1.348
 7QQ  OAI  CAA   single    1.413  0.020  1.413
 7QQ  CAB  HAB1  single    0.970  0.020  1.090
 7QQ  CAB  HAB2  single    0.970  0.020  1.090
 7QQ  CAB  HAB3  single    0.970  0.020  1.090
 7QQ  NAH  HAH   single    0.860  0.020  1.020
 7QQ  CAF  HAF   single    0.930  0.020  1.080
 7QQ  CAE  HAE   single    0.930  0.020  1.080
 7QQ  CAD  HAD   single    0.930  0.020  1.080
 7QQ  CAA  HAA1  single    0.970  0.020  1.090
 7QQ  CAA  HAA2  single    0.970  0.020  1.090
 7QQ  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
 7QQ  HAB3  CAB  HAB2  107.43  3.000
 7QQ  HAB3  CAB  HAB1  109.08  3.000
 7QQ  HAB2  CAB  HAB1  109.03  3.000
 7QQ  HAB3  CAB  CAK   110.56  3.000
 7QQ  HAB2  CAB  CAK   110.36  3.000
 7QQ  HAB1  CAB  CAK   110.31  3.000
 7QQ  NAH   CAK  OAC   120.92  3.000
 7QQ  NAH   CAK  CAB   114.40  3.000
 7QQ  OAC   CAK  CAB   124.68  3.000
 7QQ  HAH   NAH  CAM   115.34  3.000
 7QQ  HAH   NAH  CAK   119.40  3.000
 7QQ  CAM   NAH  CAK   125.27  3.000
 7QQ  NAG   CAM  SAJ   117.06  3.000
 7QQ  NAG   CAM  NAH   121.22  3.000
 7QQ  SAJ   CAM  NAH   121.71  3.000
 7QQ  CAO   SAJ  CAM    87.70  3.000
 7QQ  CAN   NAG  CAM   110.55  3.000
 7QQ  CAO   CAN  CAF   120.15  3.000
 7QQ  CAO   CAN  NAG   114.84  3.000
 7QQ  CAF   CAN  NAG   125.01  3.000
 7QQ  HAF   CAF  CAL   120.56  3.000
 7QQ  HAF   CAF  CAN   120.38  3.000
 7QQ  CAL   CAF  CAN   119.06  3.000
 7QQ  CAE   CAO  CAN   120.86  3.000
 7QQ  CAE   CAO  SAJ   129.29  3.000
 7QQ  CAN   CAO  SAJ   109.85  3.000
 7QQ  HAE   CAE  CAD   119.70  3.000
 7QQ  HAE   CAE  CAO   121.30  3.000
 7QQ  CAD   CAE  CAO   119.00  3.000
 7QQ  HAD   CAD  CAL   121.23  3.000
 7QQ  HAD   CAD  CAE   118.26  3.000
 7QQ  CAL   CAD  CAE   120.51  3.000
 7QQ  OAI   CAL  CAD   123.62  3.000
 7QQ  OAI   CAL  CAF   115.97  3.000
 7QQ  CAD   CAL  CAF   120.41  3.000
 7QQ  CAA   OAI  CAL   118.80  3.000
 7QQ  HAA3  CAA  HAA2  108.70  3.000
 7QQ  HAA3  CAA  HAA1  108.85  3.000
 7QQ  HAA2  CAA  HAA1  108.68  3.000
 7QQ  HAA3  CAA  OAI   112.00  3.000
 7QQ  HAA2  CAA  OAI   106.49  3.000
 7QQ  HAA1  CAA  OAI   112.01  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
 7QQ  CONST_01  CAN   CAO  SAJ  CAM    0.00   0.0  0
 7QQ  CONST_02  CAE   CAO  SAJ  CAM  180.00   0.0  0
 7QQ  CONST_03  CAF   CAN  NAG  CAM  180.00   0.0  0
 7QQ  CONST_04  CAO   CAN  NAG  CAM    0.00   0.0  0
 7QQ  CONST_05  CAN   NAG  CAM  SAJ    0.00   0.0  0
 7QQ  CONST_06  NAG   CAN  CAO  SAJ    0.00   0.0  0
 7QQ  CONST_07  CAF   CAN  CAO  SAJ  180.00   0.0  0
 7QQ  CONST_08  CAD   CAE  CAO  SAJ  180.00   0.0  0
 7QQ  CONST_09  CAO   SAJ  CAM  NAG    0.00   0.0  0
 7QQ  CONST_10  CAL   CAF  CAN  NAG  180.00   0.0  0
 7QQ  CONST_11  CAE   CAO  CAN  NAG  180.00   0.0  0
 7QQ  CONST_12  CAD   CAL  CAF  CAN    0.00   0.0  0
 7QQ  CONST_13  CAD   CAE  CAO  CAN    0.00   0.0  0
 7QQ  CONST_14  CAE   CAO  CAN  CAF    0.00   0.0  0
 7QQ  CONST_15  CAE   CAD  CAL  CAF    0.00   0.0  0
 7QQ  CONST_16  CAL   CAF  CAN  CAO    0.00   0.0  0
 7QQ  CONST_17  CAL   CAD  CAE  CAO    0.00   0.0  0
 7QQ  CONST_18  CAO   SAJ  CAM  NAH  180.00   0.0  0
 7QQ  CONST_19  CAN   NAG  CAM  NAH  180.00   0.0  0
 7QQ  CONST_20  OAI   CAL  CAF  CAN  180.00   0.0  0
 7QQ  CONST_21  OAI   CAL  CAD  CAE  180.00   0.0  0
 7QQ  CONST_22  HAE   CAE  CAO  SAJ    0.00   0.0  0
 7QQ  CONST_23  HAF   CAF  CAN  NAG    0.00   0.0  0
 7QQ  CONST_24  HAD   CAD  CAL  CAF  180.00   0.0  0
 7QQ  CONST_25  SAJ   CAM  NAH  CAK    0.00   0.0  0
 7QQ  CONST_26  NAG   CAM  NAH  CAK  180.00   0.0  0
 7QQ  CONST_27  HAH   NAH  CAM  SAJ  180.00   0.0  0
 7QQ  CONST_28  CAM   NAH  CAK  CAB  180.00   0.0  0
 7QQ  CONST_29  CAM   NAH  CAK  OAC    0.00   0.0  0
 7QQ  Var_01    HAA1  CAA  OAI  CAL   61.26  30.0  3
 7QQ  Var_02    HAB1  CAB  CAK  OAC   -0.89  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
 7QQ  plan-1  NAH  0.020
 7QQ  plan-1  CAM  0.020
 7QQ  plan-1  SAJ  0.020
 7QQ  plan-1  NAG  0.020
 7QQ  plan-1  CAN  0.020
 7QQ  plan-1  CAF  0.020
 7QQ  plan-1  CAO  0.020
 7QQ  plan-1  CAE  0.020
 7QQ  plan-1  CAD  0.020
 7QQ  plan-1  CAL  0.020
 7QQ  plan-1  OAI  0.020
 7QQ  plan-1  HAF  0.020
 7QQ  plan-1  HAE  0.020
 7QQ  plan-1  HAD  0.020
 7QQ  plan-2  CAB  0.020
 7QQ  plan-2  CAK  0.020
 7QQ  plan-2  OAC  0.020
 7QQ  plan-2  NAH  0.020
 7QQ  plan-2  CAM  0.020
 7QQ  plan-2  HAH  0.020

