# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 13:53:06 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: N-(5-fluoranyl-1,3-benzothiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sc2ccc(F)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
 ZC3  ZC3  N-(5-fluoranyl-1,3-benzothiazol-2-yl)ethanamide  ligand  21  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZC3
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
 ZC3  NAG   N  N     0  -0.447   0.2056  -1.2972  -0.0101
 ZC3  CAM   C  CR56  0   0.372  -0.9803  -0.6091  -0.0016
 ZC3  CAF   C  CR16  0  -0.474  -2.2458  -1.1964  -0.0186
 ZC3  CAK   C  CR6   0   0.529  -3.3331  -0.3537  -0.0069
 ZC3  FAC   F  F     0  -0.316  -4.5638  -0.8913  -0.0219
 ZC3  CAD   C  CR16  0  -0.423  -3.2260   1.0333   0.0203
 ZC3  CAE   C  CR16  0  -0.265  -1.9702   1.6150   0.0367
 ZC3  CAN   C  CR56  0  -0.248  -0.8562   0.7874   0.0259
 ZC3  SAI   S  S2    0   0.233   0.8261   1.2266   0.0408
 ZC3  CAL   C  CR5   0   0.304   1.2015  -0.4786   0.0094
 ZC3  NAH   N  NH1   0  -0.693   2.4918  -0.9322   0.0063
 ZC3  CAJ   C  C     0   0.546   3.6021  -0.1355   0.0249
 ZC3  OAB   O  O     0  -0.451   3.5001   1.0759   0.0471
 ZC3  CAA   C  CH3   0  -0.783   4.9150  -0.8578   0.0103
 ZC3  HAF   H  HCR6  0   0.285  -2.3630  -2.2719  -0.0396
 ZC3  HAD   H  HCR6  0   0.285  -4.1165   1.6471   0.0281
 ZC3  HAE   H  HCR6  0   0.284  -1.8711   2.6917   0.0570
 ZC3  HAH   H  HNH1  0   0.432   2.5973  -1.9371  -0.0125
 ZC3  HAA1  H  HCH3  0   0.264   4.8148  -1.9400   0.0450
 ZC3  HAA2  H  HCH3  0   0.285   5.4606  -0.5876  -0.8939
 ZC3  HAA3  H  HCH3  0   0.283   5.5133  -0.5325   0.8606

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
 ZC3  NAG  CAM   aromatic  1.371  0.020  1.371
 ZC3  NAG  CAL   aromatic  1.289  0.020  1.289
 ZC3  CAM  CAF   aromatic  1.395  0.020  1.395
 ZC3  CAM  CAN   aromatic  1.402  0.020  1.402
 ZC3  CAF  CAK   aromatic  1.376  0.020  1.376
 ZC3  CAK  FAC   single    1.343  0.020  1.343
 ZC3  CAK  CAD   aromatic  1.391  0.020  1.391
 ZC3  CAD  CAE   aromatic  1.384  0.020  1.384
 ZC3  CAE  CAN   aromatic  1.388  0.020  1.388
 ZC3  CAN  SAI   aromatic  1.739  0.020  1.739
 ZC3  SAI  CAL   aromatic  1.746  0.020  1.746
 ZC3  CAL  NAH   single    1.368  0.020  1.368
 ZC3  NAH  CAJ   single    1.367  0.020  1.367
 ZC3  CAJ  OAB   double    1.216  0.020  1.216
 ZC3  CAJ  CAA   single    1.499  0.020  1.499
 ZC3  CAF  HAF   single    0.930  0.020  1.080
 ZC3  CAD  HAD   single    0.930  0.020  1.080
 ZC3  CAE  HAE   single    0.930  0.020  1.080
 ZC3  NAH  HAH   single    0.860  0.020  1.020
 ZC3  CAA  HAA1  single    0.970  0.020  1.090
 ZC3  CAA  HAA2  single    0.970  0.020  1.090
 ZC3  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
 ZC3  CAL   NAG  CAM   110.45  3.000
 ZC3  CAN   CAM  CAF   119.98  3.000
 ZC3  CAN   CAM  NAG   115.05  3.000
 ZC3  CAF   CAM  NAG   124.97  3.000
 ZC3  HAF   CAF  CAK   121.56  3.000
 ZC3  HAF   CAF  CAM   121.13  3.000
 ZC3  CAK   CAF  CAM   117.32  3.000
 ZC3  CAD   CAK  FAC   118.02  3.000
 ZC3  CAD   CAK  CAF   123.36  3.000
 ZC3  FAC   CAK  CAF   118.62  3.000
 ZC3  HAD   CAD  CAE   120.56  3.000
 ZC3  HAD   CAD  CAK   120.16  3.000
 ZC3  CAE   CAD  CAK   119.28  3.000
 ZC3  HAE   CAE  CAN   121.35  3.000
 ZC3  HAE   CAE  CAD   120.12  3.000
 ZC3  CAN   CAE  CAD   118.53  3.000
 ZC3  SAI   CAN  CAE   128.76  3.000
 ZC3  SAI   CAN  CAM   109.71  3.000
 ZC3  CAE   CAN  CAM   121.53  3.000
 ZC3  CAL   SAI  CAN    87.78  3.000
 ZC3  NAH   CAL  SAI   121.78  3.000
 ZC3  NAH   CAL  NAG   121.21  3.000
 ZC3  SAI   CAL  NAG   117.01  3.000
 ZC3  HAH   NAH  CAJ   119.68  3.000
 ZC3  HAH   NAH  CAL   115.36  3.000
 ZC3  CAJ   NAH  CAL   124.97  3.000
 ZC3  CAA   CAJ  OAB   123.63  3.000
 ZC3  CAA   CAJ  NAH   115.51  3.000
 ZC3  OAB   CAJ  NAH   120.86  3.000
 ZC3  HAA3  CAA  HAA2  107.37  3.000
 ZC3  HAA3  CAA  HAA1  108.83  3.000
 ZC3  HAA2  CAA  HAA1  108.63  3.000
 ZC3  HAA3  CAA  CAJ   109.25  3.000
 ZC3  HAA2  CAA  CAJ   109.09  3.000
 ZC3  HAA1  CAA  CAJ   113.49  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
 ZC3  CONST_01  CAK   CAF  CAM  NAG  180.00   0.0  0
 ZC3  CONST_02  CAE   CAN  CAM  NAG  180.00   0.0  0
 ZC3  CONST_03  SAI   CAN  CAM  NAG    0.00   0.0  0
 ZC3  CONST_04  CAN   SAI  CAL  NAG    0.00   0.0  0
 ZC3  CONST_05  SAI   CAL  NAG  CAM    0.00   0.0  0
 ZC3  CONST_06  CAD   CAK  CAF  CAM    0.00   0.0  0
 ZC3  CONST_07  CAD   CAE  CAN  CAM    0.00   0.0  0
 ZC3  CONST_08  CAL   SAI  CAN  CAM    0.00   0.0  0
 ZC3  CONST_09  CAL   NAG  CAM  CAF  180.00   0.0  0
 ZC3  CONST_10  CAE   CAN  CAM  CAF    0.00   0.0  0
 ZC3  CONST_11  SAI   CAN  CAM  CAF  180.00   0.0  0
 ZC3  CONST_12  CAE   CAD  CAK  CAF    0.00   0.0  0
 ZC3  CONST_13  CAN   CAM  CAF  CAK    0.00   0.0  0
 ZC3  CONST_14  CAN   CAE  CAD  CAK    0.00   0.0  0
 ZC3  CONST_15  SAI   CAN  CAE  CAD  180.00   0.0  0
 ZC3  CONST_16  CAL   SAI  CAN  CAE  180.00   0.0  0
 ZC3  CONST_17  CAL   NAG  CAM  CAN    0.00   0.0  0
 ZC3  CONST_18  NAH   CAL  NAG  CAM  180.00   0.0  0
 ZC3  CONST_19  FAC   CAK  CAF  CAM  180.00   0.0  0
 ZC3  CONST_20  CAE   CAD  CAK  FAC  180.00   0.0  0
 ZC3  CONST_21  NAH   CAL  SAI  CAN  180.00   0.0  0
 ZC3  CONST_22  HAF   CAF  CAM  NAG    0.00   0.0  0
 ZC3  CONST_23  HAE   CAE  CAN  CAM  180.00   0.0  0
 ZC3  CONST_24  HAD   CAD  CAK  CAF  180.00   0.0  0
 ZC3  CONST_25  CAJ   NAH  CAL  NAG  180.00   0.0  0
 ZC3  CONST_26  CAJ   NAH  CAL  SAI    0.00   0.0  0
 ZC3  CONST_27  HAH   NAH  CAL  NAG    0.00   0.0  0
 ZC3  CONST_28  OAB   CAJ  NAH  CAL    0.00   0.0  0
 ZC3  CONST_29  CAA   CAJ  NAH  CAL  180.00   0.0  0
 ZC3  Var_01    HAA1  CAA  CAJ  NAH   -3.37  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
 ZC3  plan-1  NAG  0.020
 ZC3  plan-1  CAM  0.020
 ZC3  plan-1  CAF  0.020
 ZC3  plan-1  CAK  0.020
 ZC3  plan-1  FAC  0.020
 ZC3  plan-1  CAD  0.020
 ZC3  plan-1  CAE  0.020
 ZC3  plan-1  CAN  0.020
 ZC3  plan-1  SAI  0.020
 ZC3  plan-1  CAL  0.020
 ZC3  plan-1  NAH  0.020
 ZC3  plan-1  HAF  0.020
 ZC3  plan-1  HAD  0.020
 ZC3  plan-1  HAE  0.020
 ZC3  plan-2  CAL  0.020
 ZC3  plan-2  NAH  0.020
 ZC3  plan-2  CAJ  0.020
 ZC3  plan-2  OAB  0.020
 ZC3  plan-2  CAA  0.020
 ZC3  plan-2  HAH  0.020

