# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:01:13 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(CCC(=O)c2sccc2)nn1
#
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
 WHF  WHF  3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one  ligand  24  15  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WHF
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
 WHF  CAE   C  CR15  0  -0.179  -4.1749  -0.7574  -0.1120
 WHF  CAC   C  CR15  0  -0.176  -5.1184   0.2907  -0.1746
 WHF  CAD   C  CR15  0  -0.442  -4.5281   1.5228  -0.1569
 WHF  SAJ   S  S2    0   0.250  -2.8307   1.4182  -0.0633
 WHF  CAO   C  CR5   0  -0.291  -2.8806  -0.3068  -0.0465
 WHF  CAL   C  C     0   0.392  -1.6788  -1.1483   0.0293
 WHF  OAB   O  O     0  -0.399  -1.7775  -2.3577   0.0239
 WHF  CAF   C  CH2   0  -0.592  -0.3429  -0.4518   0.1160
 WHF  CAG   C  CH2   0  -0.509   0.8362  -1.4187   0.1729
 WHF  CAN   C  CR5   0   0.074   2.1329  -0.6956   0.2842
 WHF  SAK   S  S2    0   0.142   2.7972   0.2317  -1.0361
 WHF  NAI   N  N     0  -0.247   2.8706  -0.6594   1.3347
 WHF  NAH   N  N     0  -0.317   3.9932   0.0837   1.2097
 WHF  CAM   C  CR5   0   0.293   4.1111   0.6207   0.0318
 WHF  NAA   N  NH2   0  -0.819   5.1683   1.3558  -0.3688
 WHF  HAE   H  HCR5  0   0.278  -4.4340  -1.8065  -0.1141
 WHF  HAC   H  HCR5  0   0.278  -6.1867   0.1434  -0.2308
 WHF  HAD   H  HCR5  0   0.310  -5.0096   2.4881  -0.1947
 WHF  HAF1  H  HCH2  0   0.284  -0.2487   0.2239  -0.7405
 WHF  HAF2  H  HCH2  0   0.298  -0.3413   0.1908   1.0027
 WHF  HAG1  H  HCH2  0   0.279   0.7503  -2.0698   1.0430
 WHF  HAG2  H  HCH2  0   0.277   0.8440  -2.0580  -0.7118
 WHF  HAA1  H  HNH2  0   0.410   5.0610   1.9802  -1.1502
 WHF  HAA2  H  HNH2  0   0.405   5.7680   1.7022   0.3635

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
 WHF  CAE  CAC   aromatic  1.412  0.020  1.412
 WHF  CAE  CAO   aromatic  1.372  0.020  1.372
 WHF  CAC  CAD   aromatic  1.366  0.020  1.366
 WHF  CAD  SAJ   aromatic  1.703  0.020  1.703
 WHF  SAJ  CAO   aromatic  1.726  0.020  1.726
 WHF  CAO  CAL   single    1.469  0.020  1.469
 WHF  CAL  OAB   double    1.213  0.020  1.213
 WHF  CAL  CAF   single    1.509  0.020  1.509
 WHF  CAF  CAG   single    1.526  0.020  1.526
 WHF  CAG  CAN   single    1.489  0.020  1.489
 WHF  CAN  SAK   aromatic  1.745  0.020  1.745
 WHF  CAN  NAI   aromatic  1.284  0.020  1.284
 WHF  SAK  CAM   aromatic  1.737  0.020  1.737
 WHF  NAI  NAH   aromatic  1.352  0.020  1.352
 WHF  NAH  CAM   aromatic  1.300  0.020  1.300
 WHF  CAM  NAA   single    1.349  0.020  1.349
 WHF  CAE  HAE   single    0.930  0.020  1.080
 WHF  CAC  HAC   single    0.930  0.020  1.080
 WHF  CAD  HAD   single    0.930  0.020  1.080
 WHF  CAF  HAF1  single    0.970  0.020  1.090
 WHF  CAF  HAF2  single    0.970  0.020  1.090
 WHF  CAG  HAG1  single    0.970  0.020  1.090
 WHF  CAG  HAG2  single    0.970  0.020  1.090
 WHF  NAA  HAA1  single    0.890  0.020  1.040
 WHF  NAA  HAA2  single    0.890  0.020  1.040

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
 WHF  HAE   CAE  CAO   123.04  3.000
 WHF  HAE   CAE  CAC   124.08  3.000
 WHF  CAO   CAE  CAC   112.88  3.000
 WHF  HAC   CAC  CAD   123.44  3.000
 WHF  HAC   CAC  CAE   124.22  3.000
 WHF  CAD   CAC  CAE   112.34  3.000
 WHF  HAD   CAD  SAJ   120.09  3.000
 WHF  HAD   CAD  CAC   127.83  3.000
 WHF  SAJ   CAD  CAC   112.08  3.000
 WHF  CAO   SAJ  CAD    91.90  3.000
 WHF  CAL   CAO  SAJ   123.33  3.000
 WHF  CAL   CAO  CAE   125.88  3.000
 WHF  SAJ   CAO  CAE   110.80  3.000
 WHF  CAF   CAL  OAB   122.16  3.000
 WHF  CAF   CAL  CAO   117.57  3.000
 WHF  OAB   CAL  CAO   120.27  3.000
 WHF  HAF2  CAF  HAF1  105.73  3.000
 WHF  HAF2  CAF  CAG   109.90  3.000
 WHF  HAF1  CAF  CAG   110.71  3.000
 WHF  HAF2  CAF  CAL   108.58  3.000
 WHF  HAF1  CAF  CAL   108.43  3.000
 WHF  CAG   CAF  CAL   113.19  3.000
 WHF  HAG2  CAG  HAG1  107.32  3.000
 WHF  HAG2  CAG  CAN   109.80  3.000
 WHF  HAG1  CAG  CAN   107.40  3.000
 WHF  HAG2  CAG  CAF   110.26  3.000
 WHF  HAG1  CAG  CAF   110.32  3.000
 WHF  CAN   CAG  CAF   111.60  3.000
 WHF  NAI   CAN  SAK   112.66  3.000
 WHF  NAI   CAN  CAG   125.11  3.000
 WHF  SAK   CAN  CAG   122.22  3.000
 WHF  CAM   SAK  CAN    86.67  3.000
 WHF  NAH   NAI  CAN   114.64  3.000
 WHF  CAM   NAH  NAI   112.71  3.000
 WHF  NAA   CAM  NAH   124.43  3.000
 WHF  NAA   CAM  SAK   122.17  3.000
 WHF  NAH   CAM  SAK   113.32  3.000
 WHF  HAA2  NAA  HAA1  114.49  3.000
 WHF  HAA2  NAA  CAM   115.98  3.000
 WHF  HAA1  NAA  CAM   119.04  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
 WHF  CONST_01  SAJ   CAD  CAC  CAE     0.00   0.0  0
 WHF  CONST_02  CAD   SAJ  CAO  CAE     0.00   0.0  0
 WHF  CONST_03  SAJ   CAO  CAE  CAC     0.00   0.0  0
 WHF  CONST_04  CAO   SAJ  CAD  CAC     0.00   0.0  0
 WHF  CONST_05  CAO   CAE  CAC  CAD     0.00   0.0  0
 WHF  CONST_06  NAH   CAM  SAK  CAN     0.00   0.0  0
 WHF  CONST_07  CAM   NAH  NAI  CAN     0.00   0.0  0
 WHF  CONST_08  NAH   NAI  CAN  SAK     0.00   0.0  0
 WHF  CONST_09  NAI   NAH  CAM  SAK     0.00   0.0  0
 WHF  CONST_10  CAM   SAK  CAN  NAI     0.00   0.0  0
 WHF  CONST_11  CAL   CAO  CAE  CAC   180.00   0.0  0
 WHF  CONST_12  CAL   CAO  SAJ  CAD   180.00   0.0  0
 WHF  CONST_13  CAM   SAK  CAN  CAG   180.00   0.0  0
 WHF  CONST_14  NAH   NAI  CAN  CAG   180.00   0.0  0
 WHF  CONST_15  NAA   CAM  SAK  CAN   180.00   0.0  0
 WHF  CONST_16  NAA   CAM  NAH  NAI   180.00   0.0  0
 WHF  CONST_17  HAD   CAD  CAC  CAE   180.00   0.0  0
 WHF  CONST_18  HAE   CAE  CAC  CAD   180.00   0.0  0
 WHF  CONST_19  HAC   CAC  CAD  SAJ   180.00   0.0  0
 WHF  CONST_21  HAA2  NAA  CAM  SAK   180.00   0.0  0
 WHF  Var_01    OAB   CAL  CAO  CAE     0.78  30.0  2
 WHF  Var_02    SAK   CAN  CAG  CAF   -70.16  30.0  2
 WHF  Var_03    CAG   CAF  CAL  CAO  -179.30  30.0  3
 WHF  Var_04    CAN   CAG  CAF  CAL  -178.90  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
 WHF  plan-1  CAE   0.020
 WHF  plan-1  CAC   0.020
 WHF  plan-1  CAD   0.020
 WHF  plan-1  SAJ   0.020
 WHF  plan-1  CAO   0.020
 WHF  plan-1  CAL   0.020
 WHF  plan-1  HAE   0.020
 WHF  plan-1  HAC   0.020
 WHF  plan-1  HAD   0.020
 WHF  plan-2  CAG   0.020
 WHF  plan-2  CAN   0.020
 WHF  plan-2  SAK   0.020
 WHF  plan-2  NAI   0.020
 WHF  plan-2  NAH   0.020
 WHF  plan-2  CAM   0.020
 WHF  plan-2  NAA   0.020
 WHF  plan-3  CAM   0.020
 WHF  plan-3  NAA   0.020
 WHF  plan-3  HAA1  0.020
 WHF  plan-3  HAA2  0.020
 WHF  plan-4  CAO   0.020
 WHF  plan-4  CAL   0.020
 WHF  plan-4  OAB   0.020
 WHF  plan-4  CAF   0.020

