# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:54:44 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: (2Z)-2-indol-3-ylidene-3H-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\1C=CSC\1=C/2C=Nc3ccccc/23
#
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
 7WB  7WB  (2Z)-2-indol-3-ylidene-3H-1,3-thiazole  ligand  22  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7WB
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
 7WB  NAH  N  NR15  0  -0.558  -1.7055  -1.3460   0.0371
 7WB  CAC  C  CR15  0   0.030  -3.0572  -1.6005   0.0267
 7WB  CAD  C  CR15  0  -0.485  -3.7932  -0.4849  -0.0295
 7WB  SAJ  S  S2    0   0.292  -2.7742   0.9199  -0.0735
 7WB  CAK  C  CR5   0   0.119  -1.3432  -0.0536  -0.0076
 7WB  CAL  C  CR5   0  -0.202  -0.0491   0.4478  -0.0053
 7WB  CAN  C  CR56  0   0.148   1.2164  -0.2394   0.0114
 7WB  CAG  C  CR16  0  -0.413   1.6405  -1.5688   0.0196
 7WB  CAB  C  CR16  0  -0.343   3.0001  -1.8408   0.0331
 7WB  CAA  C  CR16  0  -0.221   3.9434  -0.8081   0.0352
 7WB  CAF  C  CR16  0  -0.369   3.5406   0.5169   0.0196
 7WB  CAM  C  CR56  0   0.245   2.1791   0.8022   0.0092
 7WB  NAI  N  N     0  -0.467   1.5898   2.0494  -0.0057
 7WB  CAE  C  CR15  0  -0.077   0.3013   1.8324  -0.0154
 7WB  HAH  H  HNR5  0   0.465  -1.0303  -2.0919   0.0961
 7WB  HAC  H  HCR5  0   0.344  -3.4022  -2.6203   0.0651
 7WB  HAD  H  HCR5  0   0.335  -4.8659  -0.3953  -0.0470
 7WB  HAE  H  HCR5  0   0.266  -0.4021   2.6585  -0.0254
 7WB  HAG  H  HCR6  0   0.218   0.9497  -2.4033   0.0117
 7WB  HAB  H  HCR6  0   0.204   3.3348  -2.8702   0.0402
 7WB  HAA  H  HCR6  0   0.249   4.9988  -1.0487   0.0452
 7WB  HAF  H  HCR6  0   0.222   4.2670   1.3201   0.0154

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
 7WB  NAH  CAC  single    1.375  0.020  1.375
 7WB  NAH  CAK  single    1.343  0.020  1.343
 7WB  CAC  CAD  double    1.338  0.020  1.338
 7WB  CAD  SAJ  single    1.736  0.020  1.736
 7WB  SAJ  CAK  single    1.732  0.020  1.732
 7WB  CAK  CAL  double    1.388  0.020  1.388
 7WB  CAL  CAN  single    1.440  0.020  1.440
 7WB  CAL  CAE  single    1.428  0.020  1.428
 7WB  CAN  CAG  aromatic  1.395  0.020  1.395
 7WB  CAN  CAM  aromatic  1.418  0.020  1.418
 7WB  CAG  CAB  aromatic  1.387  0.020  1.387
 7WB  CAB  CAA  aromatic  1.399  0.020  1.399
 7WB  CAA  CAF  aromatic  1.385  0.020  1.385
 7WB  CAF  CAM  aromatic  1.391  0.020  1.391
 7WB  CAM  NAI  single    1.380  0.020  1.380
 7WB  NAI  CAE  double    1.307  0.020  1.307
 7WB  NAH  HAH  single    0.860  0.020  1.020
 7WB  CAC  HAC  single    0.930  0.020  1.080
 7WB  CAD  HAD  single    0.930  0.020  1.080
 7WB  CAE  HAE  single    0.930  0.020  1.080
 7WB  CAG  HAG  single    0.930  0.020  1.080
 7WB  CAB  HAB  single    0.930  0.020  1.080
 7WB  CAA  HAA  single    0.930  0.020  1.080
 7WB  CAF  HAF  single    0.930  0.020  1.080

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
 7WB  HAH  NAH  CAK  122.24  3.000
 7WB  HAH  NAH  CAC  121.45  3.000
 7WB  CAK  NAH  CAC  116.29  3.000
 7WB  HAC  CAC  CAD  127.93  3.000
 7WB  HAC  CAC  NAH  119.32  3.000
 7WB  CAD  CAC  NAH  112.75  3.000
 7WB  HAD  CAD  SAJ  121.14  3.000
 7WB  HAD  CAD  CAC  128.20  3.000
 7WB  SAJ  CAD  CAC  110.66  3.000
 7WB  CAK  SAJ  CAD   91.67  3.000
 7WB  CAL  CAK  SAJ  124.56  3.000
 7WB  CAL  CAK  NAH  126.81  3.000
 7WB  SAJ  CAK  NAH  108.62  3.000
 7WB  CAE  CAL  CAN  104.30  3.000
 7WB  CAE  CAL  CAK  125.39  3.000
 7WB  CAN  CAL  CAK  130.31  3.000
 7WB  CAM  CAN  CAG  119.57  3.000
 7WB  CAM  CAN  CAL  104.24  3.000
 7WB  CAG  CAN  CAL  136.20  3.000
 7WB  HAG  CAG  CAB  118.31  3.000
 7WB  HAG  CAG  CAN  122.69  3.000
 7WB  CAB  CAG  CAN  119.01  3.000
 7WB  HAB  CAB  CAA  119.58  3.000
 7WB  HAB  CAB  CAG  119.33  3.000
 7WB  CAA  CAB  CAG  121.09  3.000
 7WB  HAA  CAA  CAF  119.76  3.000
 7WB  HAA  CAA  CAB  119.56  3.000
 7WB  CAF  CAA  CAB  120.68  3.000
 7WB  HAF  CAF  CAM  120.29  3.000
 7WB  HAF  CAF  CAA  120.97  3.000
 7WB  CAM  CAF  CAA  118.75  3.000
 7WB  NAI  CAM  CAF  127.13  3.000
 7WB  NAI  CAM  CAN  111.97  3.000
 7WB  CAF  CAM  CAN  120.91  3.000
 7WB  CAE  NAI  CAM  105.73  3.000
 7WB  HAE  CAE  NAI  120.86  3.000
 7WB  HAE  CAE  CAL  125.38  3.000
 7WB  NAI  CAE  CAL  113.76  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
 7WB  CONST_01  CAA  CAB  CAG  CAN    0.00  0.0  0
 7WB  CONST_02  CAA  CAF  CAM  CAN    0.00  0.0  0
 7WB  CONST_03  CAF  CAM  CAN  CAG    0.00  0.0  0
 7WB  CONST_04  CAF  CAA  CAB  CAG    0.00  0.0  0
 7WB  CONST_05  CAM  CAN  CAG  CAB    0.00  0.0  0
 7WB  CONST_06  CAM  CAF  CAA  CAB    0.00  0.0  0
 7WB  CONST_07  HAG  CAG  CAN  CAL    0.00  0.0  0
 7WB  CONST_08  HAB  CAB  CAG  CAN  180.00  0.0  0
 7WB  CONST_09  HAF  CAF  CAM  CAN  180.00  0.0  0
 7WB  CONST_10  HAA  CAA  CAB  CAG  180.00  0.0  0
 7WB  Var_01    CAN  CAL  CAK  NAH    1.66  0.0  2

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
 7WB  plan-1  NAH  0.020
 7WB  plan-1  CAC  0.020
 7WB  plan-1  CAD  0.020
 7WB  plan-1  SAJ  0.020
 7WB  plan-1  CAK  0.020
 7WB  plan-1  CAL  0.020
 7WB  plan-1  CAN  0.020
 7WB  plan-1  CAG  0.020
 7WB  plan-1  CAB  0.020
 7WB  plan-1  CAA  0.020
 7WB  plan-1  CAF  0.020
 7WB  plan-1  CAM  0.020
 7WB  plan-1  NAI  0.020
 7WB  plan-1  CAE  0.020
 7WB  plan-1  HAH  0.020
 7WB  plan-1  HAC  0.020
 7WB  plan-1  HAD  0.020
 7WB  plan-1  HAE  0.020
 7WB  plan-1  HAG  0.020
 7WB  plan-1  HAB  0.020
 7WB  plan-1  HAA  0.020
 7WB  plan-1  HAF  0.020

