# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:04:57 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  14  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 GRAND
;

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  -0.583   3.1895  -1.4899   0.0145
 NUK  C5  C  C      0   0.403   2.7487  -0.3282   0.0067
 NUK  O   O  OC    -1  -0.597   3.3862   0.7422   0.0057
 NUK  C4  C  CR5    0  -0.333   1.2527  -0.1747  -0.0028
 NUK  C3  C  CR15   0  -0.222   0.2828  -1.1319  -0.0039
 NUK  S1  S  S2     0   0.209   0.6069   1.4374  -0.0143
 NUK  C6  C  CR55   0  -0.139  -1.0053   0.8336  -0.0203
 NUK  C   C  CR15   0  -0.190  -2.3032   1.4111  -0.0298
 NUK  C2  C  CR55   0  -0.118  -1.0100  -0.5506  -0.0135
 NUK  S   S  S2     0   0.207  -2.6234  -1.1573  -0.0196
 NUK  C1  C  CR15   0  -0.479  -3.2642   0.4491  -0.0304
 NUK  H3  H  HCR5   0   0.266   0.4896  -2.1920   0.0012
 NUK  HA  H  HCR5   0   0.276  -2.5132   2.4704  -0.0360
 NUK  H1  H  HCR5   0   0.299  -4.3336   0.5941  -0.0371

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  deloc     1.243  0.020  1.243
 NUK  C5  O   deloc     1.246  0.020  1.246
 NUK  C5  C4  single    1.504  0.020  1.504
 NUK  C4  C3  aromatic  1.363  0.020  1.363
 NUK  C4  S1  aromatic  1.737  0.020  1.737
 NUK  C3  C2  aromatic  1.418  0.020  1.418
 NUK  S1  C6  aromatic  1.722  0.020  1.722
 NUK  C6  C   aromatic  1.421  0.020  1.421
 NUK  C6  C2  aromatic  1.384  0.020  1.384
 NUK  C   C1  aromatic  1.360  0.020  1.360
 NUK  C2  S   aromatic  1.724  0.020  1.724
 NUK  S   C1  aromatic  1.730  0.020  1.730
 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   114.92  3.000
 NUK  C4  C5  O1  116.63  3.000
 NUK  O   C5  O1  128.45  3.000
 NUK  S1  C4  C3  112.79  3.000
 NUK  S1  C4  C5  117.69  3.000
 NUK  C3  C4  C5  129.52  3.000
 NUK  H3  C3  C2  125.25  3.000
 NUK  H3  C3  C4  123.58  3.000
 NUK  C2  C3  C4  111.17  3.000
 NUK  C6  S1  C4   91.30  3.000
 NUK  C2  C6  C   113.79  3.000
 NUK  C2  C6  S1  110.72  3.000
 NUK  C   C6  S1  135.49  3.000
 NUK  HA  C   C1  123.82  3.000
 NUK  HA  C   C6  125.20  3.000
 NUK  C1  C   C6  110.99  3.000
 NUK  S   C2  C6  110.80  3.000
 NUK  S   C2  C3  135.18  3.000
 NUK  C6  C2  C3  114.02  3.000
 NUK  C1  S   C2   91.14  3.000
 NUK  H1  C1  S   119.47  3.000
 NUK  H1  C1  C   127.25  3.000
 NUK  S   C1  C   113.28  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  Var_01    C3  C4  C5  O1    0.02  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

