# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 12:18:16 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: thieno[3,2-b]thiophene-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1sc2ccsc2c1
#
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
 NUK  NUK  'thieno[3,2-b]thiophene-5-carboxylic acid'  ligand  15  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NUK
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
 NUK  O1  O  O     0  -0.434   3.1889  -1.5325   0.0464
 NUK  C5  C  C     0   0.526   2.6982  -0.4295   0.0260
 NUK  O   O  OH1   0  -0.601   3.3935   0.7001   0.0042
 NUK  C4  C  CR5   0  -0.334   1.2580  -0.1772   0.0219
 NUK  C3  C  CR15  0  -0.175   0.2853  -1.1375   0.0399
 NUK  S1  S  S2    0   0.281   0.6229   1.4403  -0.0072
 NUK  C6  C  CR55  0  -0.129  -0.9812   0.8344   0.0040
 NUK  C   C  CR15  0  -0.181  -2.2721   1.4218  -0.0056
 NUK  C2  C  CR55  0  -0.111  -0.9962  -0.5520   0.0295
 NUK  S   S  S2    0   0.242  -2.6114  -1.1483   0.0420
 NUK  C1  C  CR15  0  -0.466  -3.2348   0.4612   0.0130
 NUK  H   H  HOH1  0   0.494   4.3445   0.5144   0.0079
 NUK  H3  H  HCR5  0   0.292   0.4874  -2.1984   0.0583
 NUK  HA  H  HCR5  0   0.286  -2.4758   2.4817  -0.0239
 NUK  H1  H  HCR5  0   0.310  -4.3032   0.6145   0.0110

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
 NUK  O1  C5  double    1.207  0.020  1.207
 NUK  C5  O   single    1.327  0.020  1.327
 NUK  C5  C4  single    1.462  0.020  1.462
 NUK  C4  C3  aromatic  1.367  0.020  1.367
 NUK  C4  S1  aromatic  1.738  0.020  1.738
 NUK  C3  C2  aromatic  1.409  0.020  1.409
 NUK  S1  C6  aromatic  1.715  0.020  1.715
 NUK  C6  C   aromatic  1.418  0.020  1.418
 NUK  C6  C2  aromatic  1.387  0.020  1.387
 NUK  C   C1  aromatic  1.360  0.020  1.360
 NUK  C2  S   aromatic  1.722  0.020  1.722
 NUK  S   C1  aromatic  1.726  0.020  1.726
 NUK  O   H   single    0.850  0.020  0.980
 NUK  C3  H3  single    0.930  0.020  1.080
 NUK  C   HA  single    0.930  0.020  1.080
 NUK  C1  H1  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
 NUK  C4  C5  O   111.67  3.000
 NUK  C4  C5  O1  123.92  3.000
 NUK  O   C5  O1  124.41  3.000
 NUK  H   O   C5  110.56  3.000
 NUK  S1  C4  C3  113.20  3.000
 NUK  S1  C4  C5  121.37  3.000
 NUK  C3  C4  C5  125.43  3.000
 NUK  H3  C3  C2  125.34  3.000
 NUK  H3  C3  C4  123.85  3.000
 NUK  C2  C3  C4  110.81  3.000
 NUK  C6  S1  C4   90.74  3.000
 NUK  C2  C6  C   113.85  3.000
 NUK  C2  C6  S1  111.32  3.000
 NUK  C   C6  S1  134.84  3.000
 NUK  HA  C   C1  124.06  3.000
 NUK  HA  C   C6  125.34  3.000
 NUK  C1  C   C6  110.59  3.000
 NUK  S   C2  C6  110.89  3.000
 NUK  S   C2  C3  135.18  3.000
 NUK  C6  C2  C3  113.94  3.000
 NUK  C1  S   C2   90.90  3.000
 NUK  H1  C1  S   119.34  3.000
 NUK  H1  C1  C   126.89  3.000
 NUK  S   C1  C   113.77  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
 NUK  CONST_01  C6  C2  C3  C4    0.00   0.0  0
 NUK  CONST_02  S   C2  C3  C4  180.00   0.0  0
 NUK  CONST_03  C   C6  S1  C4  180.00   0.0  0
 NUK  CONST_04  C2  C6  S1  C4    0.00   0.0  0
 NUK  CONST_05  C6  S1  C4  C3    0.00   0.0  0
 NUK  CONST_06  S1  C6  C2  C3    0.00   0.0  0
 NUK  CONST_07  C   C6  C2  C3  180.00   0.0  0
 NUK  CONST_08  C1  S   C2  C3  180.00   0.0  0
 NUK  CONST_09  C2  C3  C4  S1    0.00   0.0  0
 NUK  CONST_10  C1  C   C6  S1  180.00   0.0  0
 NUK  CONST_11  S   C2  C6  S1  180.00   0.0  0
 NUK  CONST_12  S   C1  C   C6    0.00   0.0  0
 NUK  CONST_13  C1  S   C2  C6    0.00   0.0  0
 NUK  CONST_14  S   C2  C6  C     0.00   0.0  0
 NUK  CONST_15  C2  S   C1  C     0.00   0.0  0
 NUK  CONST_16  C1  C   C6  C2    0.00   0.0  0
 NUK  CONST_17  C2  C3  C4  C5  180.00   0.0  0
 NUK  CONST_18  C6  S1  C4  C5  180.00   0.0  0
 NUK  CONST_19  H3  C3  C4  S1  180.00   0.0  0
 NUK  CONST_20  HA  C   C6  S1    0.00   0.0  0
 NUK  CONST_21  H1  C1  C   C6  180.00   0.0  0
 NUK  CONST_22  H   O   C5  C4  180.00   0.0  0
 NUK  Var_01    C3  C4  C5  O1   -0.03  30.0  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
 NUK  plan-1  C5  0.020
 NUK  plan-1  C4  0.020
 NUK  plan-1  C3  0.020
 NUK  plan-1  S1  0.020
 NUK  plan-1  C6  0.020
 NUK  plan-1  C   0.020
 NUK  plan-1  C2  0.020
 NUK  plan-1  S   0.020
 NUK  plan-1  C1  0.020
 NUK  plan-1  H3  0.020
 NUK  plan-1  HA  0.020
 NUK  plan-1  H1  0.020
 NUK  plan-2  O1  0.020
 NUK  plan-2  C5  0.020
 NUK  plan-2  O   0.020
 NUK  plan-2  C4  0.020
 NUK  plan-2  H   0.020

