# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 14:28:27 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sc2ccc(O)cc2n1
#
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
 QIV  QIV  N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide  ligand  22  14  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QIV
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
 QIV  CAA   C  CH3   0  -0.784   4.8620  -0.7932  -0.0094
 QIV  OAB   O  O     0  -0.448   3.4229   1.1296  -0.0540
 QIV  CAD   C  CR16  0  -0.394  -3.3165   0.9156   0.1078
 QIV  CAE   C  CR16  0  -0.272  -2.0799   1.5348   0.0678
 QIV  CAF   C  CR16  0  -0.412  -2.2790  -1.2749   0.1068
 QIV  NAG   N  N     0  -0.452   0.1718  -1.3126   0.0442
 QIV  NAH   N  NH1   0  -0.689   2.4476  -0.8963  -0.0154
 QIV  SAI   S  S2    0   0.219   0.7322   1.2250   0.0023
 QIV  CAJ   C  C     0   0.534   3.5441  -0.0797  -0.0390
 QIV  CAK   C  CR6   0   0.362  -3.4177  -0.4833   0.1285
 QIV  CAL   C  CR5   0   0.302   1.1472  -0.4710   0.0119
 QIV  CAM   C  CR56  0   0.372  -1.0333  -0.6537   0.0664
 QIV  CAN   C  CR56  0  -0.259  -0.9405   0.7448   0.0477
 QIV  HAA   H  HCH3  0   0.287   5.1822  -0.9035   1.0284
 QIV  HAAA  H  HCH3  0   0.266   4.8091  -1.7871  -0.4499
 QIV  HAAB  H  HCH3  0   0.277   5.6140  -0.2077  -0.5322
 QIV  HOAC  H  HOH1  0   0.475  -5.3283  -0.4638   0.1959
 QIV  HAD   H  HCR6  0   0.276  -4.2136   1.5232   0.1240
 QIV  HAE   H  HCR6  0   0.276  -2.0165   2.6147   0.0537
 QIV  HAF   H  HCR6  0   0.267  -2.3529  -2.3550   0.1222
 QIV  HNAH  H  HNH1  0   0.431   2.5737  -1.8990  -0.0069
 QIV  OAC   O  OH1   0  -0.635  -4.6123  -1.1078   0.1707

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
 QIV  CAA  CAJ   single    1.499  0.020  1.499
 QIV  CAA  HAA   single    0.970  0.020  1.090
 QIV  CAA  HAAA  single    0.970  0.020  1.090
 QIV  CAA  HAAB  single    0.970  0.020  1.090
 QIV  CAJ  OAB   double    1.215  0.020  1.215
 QIV  CAK  OAC   single    1.349  0.020  1.349
 QIV  OAC  HOAC  single    0.850  0.020  0.980
 QIV  CAE  CAD   aromatic  1.384  0.020  1.384
 QIV  CAK  CAD   aromatic  1.403  0.020  1.403
 QIV  CAD  HAD   single    0.930  0.020  1.080
 QIV  CAN  CAE   aromatic  1.387  0.020  1.387
 QIV  CAE  HAE   single    0.930  0.020  1.080
 QIV  CAM  CAF   aromatic  1.393  0.020  1.393
 QIV  CAF  CAK   aromatic  1.387  0.020  1.387
 QIV  CAF  HAF   single    0.930  0.020  1.080
 QIV  CAL  NAG   aromatic  1.289  0.020  1.289
 QIV  NAG  CAM   aromatic  1.374  0.020  1.374
 QIV  CAJ  NAH   single    1.367  0.020  1.367
 QIV  NAH  CAL   single    1.368  0.020  1.368
 QIV  NAH  HNAH  single    0.860  0.020  1.020
 QIV  CAL  SAI   aromatic  1.746  0.020  1.746
 QIV  SAI  CAN   aromatic  1.741  0.020  1.741
 QIV  CAM  CAN   aromatic  1.402  0.020  1.402

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
 QIV  HAAB  CAA  HAAA  109.31  3.000
 QIV  HAAB  CAA  HAA   107.98  3.000
 QIV  HAAA  CAA  HAA   107.86  3.000
 QIV  HAAB  CAA  CAJ   110.02  3.000
 QIV  HAAA  CAA  CAJ   112.58  3.000
 QIV  HAA   CAA  CAJ   108.96  3.000
 QIV  HAD   CAD  CAK   119.95  3.000
 QIV  HAD   CAD  CAE   119.30  3.000
 QIV  CAK   CAD  CAE   120.75  3.000
 QIV  HAE   CAE  CAN   121.36  3.000
 QIV  HAE   CAE  CAD   119.96  3.000
 QIV  CAN   CAE  CAD   118.67  3.000
 QIV  HAF   CAF  CAM   120.43  3.000
 QIV  HAF   CAF  CAK   120.87  3.000
 QIV  CAM   CAF  CAK   118.70  3.000
 QIV  CAM   NAG  CAL   110.56  3.000
 QIV  HNAH  NAH  CAL   115.26  3.000
 QIV  HNAH  NAH  CAJ   119.52  3.000
 QIV  CAL   NAH  CAJ   125.22  3.000
 QIV  CAN   SAI  CAL    87.73  3.000
 QIV  NAH   CAJ  OAB   120.96  3.000
 QIV  NAH   CAJ  CAA   114.86  3.000
 QIV  OAB   CAJ  CAA   124.16  3.000
 QIV  CAF   CAK  CAD   120.64  3.000
 QIV  CAF   CAK  OAC   117.61  3.000
 QIV  CAD   CAK  OAC   121.75  3.000
 QIV  SAI   CAL  NAH   121.85  3.000
 QIV  SAI   CAL  NAG   117.04  3.000
 QIV  NAH   CAL  NAG   121.12  3.000
 QIV  CAN   CAM  NAG   114.85  3.000
 QIV  CAN   CAM  CAF   120.31  3.000
 QIV  NAG   CAM  CAF   124.84  3.000
 QIV  CAM   CAN  SAI   109.83  3.000
 QIV  CAM   CAN  CAE   120.92  3.000
 QIV  SAI   CAN  CAE   129.25  3.000
 QIV  HOAC  OAC  CAK   110.46  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
 QIV  CONST_01  SAI   CAN  CAE  CAD  180.00   0.0  0
 QIV  CONST_02  CAM   CAN  CAE  CAD    0.00   0.0  0
 QIV  CONST_03  CAM   CAF  CAK  CAD    0.00   0.0  0
 QIV  CONST_04  CAF   CAK  CAD  CAE    0.00   0.0  0
 QIV  CONST_05  CAL   SAI  CAN  CAE  180.00   0.0  0
 QIV  CONST_06  CAF   CAM  CAN  CAE    0.00   0.0  0
 QIV  CONST_07  NAG   CAM  CAN  CAE  180.00   0.0  0
 QIV  CONST_08  CAL   NAG  CAM  CAF  180.00   0.0  0
 QIV  CONST_09  SAI   CAN  CAM  CAF  180.00   0.0  0
 QIV  CONST_10  CAN   SAI  CAL  NAG    0.00   0.0  0
 QIV  CONST_11  CAK   CAF  CAM  NAG  180.00   0.0  0
 QIV  CONST_12  SAI   CAN  CAM  NAG    0.00   0.0  0
 QIV  CONST_13  CAM   NAG  CAL  SAI    0.00   0.0  0
 QIV  CONST_14  CAN   CAE  CAD  CAK    0.00   0.0  0
 QIV  CONST_15  CAN   CAM  CAF  CAK    0.00   0.0  0
 QIV  CONST_16  CAN   CAM  NAG  CAL    0.00   0.0  0
 QIV  CONST_17  CAM   CAN  SAI  CAL    0.00   0.0  0
 QIV  CONST_18  CAE   CAD  CAK  OAC  180.00   0.0  0
 QIV  CONST_19  CAM   CAF  CAK  OAC  180.00   0.0  0
 QIV  CONST_20  CAM   NAG  CAL  NAH  180.00   0.0  0
 QIV  CONST_21  CAN   SAI  CAL  NAH  180.00   0.0  0
 QIV  CONST_22  HAF   CAF  CAK  CAD  180.00   0.0  0
 QIV  CONST_23  HAD   CAD  CAK  CAF  180.00   0.0  0
 QIV  CONST_24  HAE   CAE  CAN  SAI    0.00   0.0  0
 QIV  CONST_25  CAJ   NAH  CAL  NAG  180.00   0.0  0
 QIV  CONST_26  CAJ   NAH  CAL  SAI    0.00   0.0  0
 QIV  CONST_27  HNAH  NAH  CAL  NAG    0.00   0.0  0
 QIV  CONST_28  CAL   NAH  CAJ  CAA  180.00   0.0  0
 QIV  CONST_29  CAL   NAH  CAJ  OAB    0.00   0.0  0
 QIV  Var_01    HAA   CAA  CAJ  OAB   87.01  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
 QIV  plan-1  CAD   0.020
 QIV  plan-1  CAE   0.020
 QIV  plan-1  CAF   0.020
 QIV  plan-1  NAG   0.020
 QIV  plan-1  NAH   0.020
 QIV  plan-1  SAI   0.020
 QIV  plan-1  CAK   0.020
 QIV  plan-1  CAL   0.020
 QIV  plan-1  CAM   0.020
 QIV  plan-1  CAN   0.020
 QIV  plan-1  HAD   0.020
 QIV  plan-1  HAE   0.020
 QIV  plan-1  HAF   0.020
 QIV  plan-1  OAC   0.020
 QIV  plan-2  CAA   0.020
 QIV  plan-2  OAB   0.020
 QIV  plan-2  NAH   0.020
 QIV  plan-2  CAJ   0.020
 QIV  plan-2  CAL   0.020
 QIV  plan-2  HNAH  0.020

