# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 22:17:10 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: thieno[3,2-b]thiophene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: s1ccc2sccc12
#
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
 J1Z  J1Z  'thieno[3,2-b]thiophene   '  ligand  12  8  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J1Z
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
 J1Z  CAA  C  CR15  0  -0.477   2.0793  -0.9933  -0.0155
 J1Z  CAB  C  CR15  0  -0.477  -2.0318   0.9610  -0.0208
 J1Z  CAC  C  CR15  0  -0.182   0.8730  -1.6197  -0.0127
 J1Z  CAD  C  CR15  0  -0.182  -0.8257   1.5879  -0.0227
 J1Z  SAE  S  S2    0   0.214   1.9538   0.7315  -0.0209
 J1Z  SAF  S  S2    0   0.214  -1.9058  -0.7636  -0.0141
 J1Z  CAG  C  CR55  0  -0.136  -0.1867  -0.6738  -0.0142
 J1Z  CAH  C  CR55  0  -0.136   0.2346   0.6425  -0.0188
 J1Z  HAA  H  HCR5  0   0.302   3.0549  -1.4550  -0.0158
 J1Z  HAB  H  HCR5  0   0.302  -3.0075   1.4224  -0.0204
 J1Z  HAC  H  HCR5  0   0.279   0.7506  -2.6926  -0.0092
 J1Z  HAD  H  HCR5  0   0.279  -0.7047   2.6609  -0.0264

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
 J1Z  CAA  CAC  aromatic  1.359  0.020  1.359
 J1Z  CAA  SAE  aromatic  1.729  0.020  1.729
 J1Z  CAB  CAD  aromatic  1.359  0.020  1.359
 J1Z  CAB  SAF  aromatic  1.729  0.020  1.729
 J1Z  CAC  CAG  aromatic  1.420  0.020  1.420
 J1Z  CAD  CAH  aromatic  1.421  0.020  1.421
 J1Z  SAE  CAH  aromatic  1.722  0.020  1.722
 J1Z  SAF  CAG  aromatic  1.721  0.020  1.721
 J1Z  CAG  CAH  aromatic  1.382  0.020  1.382
 J1Z  CAA  HAA  single    0.930  0.020  1.080
 J1Z  CAB  HAB  single    0.930  0.020  1.080
 J1Z  CAC  HAC  single    0.930  0.020  1.080
 J1Z  CAD  HAD  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
 J1Z  HAA  CAA  SAE  119.48  3.000
 J1Z  HAA  CAA  CAC  127.24  3.000
 J1Z  SAE  CAA  CAC  113.28  3.000
 J1Z  HAB  CAB  SAF  119.49  3.000
 J1Z  HAB  CAB  CAD  127.23  3.000
 J1Z  SAF  CAB  CAD  113.29  3.000
 J1Z  HAC  CAC  CAG  125.25  3.000
 J1Z  HAC  CAC  CAA  123.94  3.000
 J1Z  CAG  CAC  CAA  110.81  3.000
 J1Z  HAD  CAD  CAH  125.29  3.000
 J1Z  HAD  CAD  CAB  123.90  3.000
 J1Z  CAH  CAD  CAB  110.81  3.000
 J1Z  CAH  SAE  CAA   91.20  3.000
 J1Z  CAG  SAF  CAB   91.19  3.000
 J1Z  CAH  CAG  SAF  110.74  3.000
 J1Z  CAH  CAG  CAC  114.00  3.000
 J1Z  SAF  CAG  CAC  135.26  3.000
 J1Z  CAG  CAH  SAE  110.71  3.000
 J1Z  CAG  CAH  CAD  113.97  3.000
 J1Z  SAE  CAH  CAD  135.32  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
 J1Z  CONST_01  SAF  CAG  CAC  CAA  180.00  0.0  0
 J1Z  CONST_02  CAH  CAG  CAC  CAA    0.00  0.0  0
 J1Z  CONST_03  CAD  CAH  SAE  CAA  180.00  0.0  0
 J1Z  CONST_04  CAG  CAH  SAE  CAA    0.00  0.0  0
 J1Z  CONST_05  SAE  CAH  CAD  CAB  180.00  0.0  0
 J1Z  CONST_06  CAG  CAH  CAD  CAB    0.00  0.0  0
 J1Z  CONST_07  CAC  CAG  SAF  CAB  180.00  0.0  0
 J1Z  CONST_08  CAH  CAG  SAF  CAB    0.00  0.0  0
 J1Z  CONST_09  CAH  SAE  CAA  CAC    0.00  0.0  0
 J1Z  CONST_10  CAD  CAH  CAG  CAC  180.00  0.0  0
 J1Z  CONST_11  SAE  CAH  CAG  CAC    0.00  0.0  0
 J1Z  CONST_12  CAG  SAF  CAB  CAD    0.00  0.0  0
 J1Z  CONST_13  SAF  CAG  CAH  CAD    0.00  0.0  0
 J1Z  CONST_14  CAG  CAC  CAA  SAE    0.00  0.0  0
 J1Z  CONST_15  SAF  CAG  CAH  SAE  180.00  0.0  0
 J1Z  CONST_16  CAH  CAD  CAB  SAF    0.00  0.0  0
 J1Z  CONST_17  HAC  CAC  CAA  SAE  180.00  0.0  0
 J1Z  CONST_18  HAD  CAD  CAH  SAE    0.00  0.0  0
 J1Z  CONST_19  HAA  CAA  CAC  CAG  180.00  0.0  0
 J1Z  CONST_20  HAB  CAB  SAF  CAG  180.00  0.0  0

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
 J1Z  plan-1  CAA  0.020
 J1Z  plan-1  CAB  0.020
 J1Z  plan-1  CAC  0.020
 J1Z  plan-1  CAD  0.020
 J1Z  plan-1  SAE  0.020
 J1Z  plan-1  SAF  0.020
 J1Z  plan-1  CAG  0.020
 J1Z  plan-1  CAH  0.020
 J1Z  plan-1  HAA  0.020
 J1Z  plan-1  HAB  0.020
 J1Z  plan-1  HAC  0.020
 J1Z  plan-1  HAD  0.020

