# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:45:01 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)/C=C/2SC(=S)NC/2=O
#
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
 UKV  UKV  (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one  ligand  25  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UKV
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
 UKV  CAA  C  CH3   0  -0.445  -30.6794  459.3190  -100.3958
 UKV  CAE  C  CR16  0  -0.225  -30.5276  454.5411  -100.4971
 UKV  CAF  C  CR16  0  -0.328  -29.8024  454.5475  -101.6798
 UKV  CAG  C  CR16  0  -0.335  -30.9162  455.7267   -99.9038
 UKV  CAH  C  CR16  0  -0.467  -29.8514  456.9628  -101.6790
 UKV  CAL  C  CR6   0   0.193  -29.4445  455.7594  -102.2720
 UKV  CAM  C  CR6   0   0.425  -30.5837  456.9484  -100.4992
 UKV  CAN  C  CR5   0   0.648  -27.1925  456.3320  -105.3542
 UKV  CAO  C  CR5   0   0.054  -26.6239  458.5926  -105.0290
 UKV  CAP  C  CR5   0  -0.319  -27.9418  456.6399  -104.1161
 UKV  NAI  N  NR15  0  -0.633  -26.5127  457.4638  -105.7635
 UKV  OAJ  O  O2    0  -0.468  -31.0167  458.0509   -99.8666
 UKV  SAC  S  S1    0  -0.198  -25.9085  460.0270  -105.3314
 UKV  SAK  S  S2    0   0.198  -27.6703  458.3115  -103.6623
 UKV  H1   H  HCH3  0   0.267  -31.0913  460.0569   -99.7125
 UKV  H2   H  HCH3  0   0.230  -29.5970  459.4608  -100.4543
 UKV  H3   H  HCH3  0   0.234  -31.1138  459.4779  -101.3863
 UKV  H4   H  H     0   0.291  -28.6142  454.7124  -103.9527
 UKV  H6   H  HCR6  0   0.270  -30.7933  453.6005  -100.0338
 UKV  H7   H  HCR6  0   0.267  -29.5058  453.6140  -102.1400
 UKV  H8   H  HCR6  0   0.276  -31.4866  455.7219   -98.9835
 UKV  H9   H  HCR6  0   0.269  -29.6401  457.9061  -102.1607
 UKV  H10  H  HNR5  0   0.442  -25.9392  457.4532  -106.5984
 UKV  CAD  C  C1    0  -0.246  -28.6559  455.6927  -103.4879
 UKV  OAB  O  O     0  -0.402  -27.1572  455.2764  -105.9360

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
 UKV  NAI  CAO  single    1.351  0.020  1.351
 UKV  NAI  CAN  single    1.382  0.020  1.382
 UKV  SAC  CAO  double    1.631  0.020  1.631
 UKV  OAB  CAN  double    1.206  0.020  1.206
 UKV  CAO  SAK  single    1.744  0.020  1.744
 UKV  CAN  CAP  single    1.480  0.020  1.480
 UKV  CAP  SAK  single    1.753  0.020  1.753
 UKV  CAP  CAD  double    1.342  0.020  1.342
 UKV  CAD  CAL  single    1.451  0.020  1.451
 UKV  CAL  CAF  aromatic  1.395  0.020  1.395
 UKV  CAL  CAH  aromatic  1.402  0.020  1.402
 UKV  CAF  CAE  aromatic  1.387  0.020  1.387
 UKV  CAH  CAM  aromatic  1.389  0.020  1.389
 UKV  CAE  CAG  aromatic  1.382  0.020  1.382
 UKV  CAM  CAG  aromatic  1.399  0.020  1.399
 UKV  CAM  OAJ  single    1.343  0.020  1.343
 UKV  CAA  OAJ  single    1.415  0.020  1.415
 UKV  CAA  H1   single    0.970  0.020  1.090
 UKV  CAA  H2   single    0.970  0.020  1.090
 UKV  CAA  H3   single    0.970  0.020  1.090
 UKV  CAD  H4   single    0.930  0.020  1.080
 UKV  CAE  H6   single    0.930  0.020  1.080
 UKV  CAF  H7   single    0.930  0.020  1.080
 UKV  CAG  H8   single    0.930  0.020  1.080
 UKV  CAH  H9   single    0.930  0.020  1.080
 UKV  NAI  H10  single    0.860  0.020  1.020

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
 UKV  H3   CAA  H2   109.03  3.000
 UKV  H3   CAA  H1   108.69  3.000
 UKV  H2   CAA  H1   108.71  3.000
 UKV  H3   CAA  OAJ  111.99  3.000
 UKV  H2   CAA  OAJ  111.86  3.000
 UKV  H1   CAA  OAJ  106.45  3.000
 UKV  H6   CAE  CAG  119.56  3.000
 UKV  H6   CAE  CAF  119.84  3.000
 UKV  CAG  CAE  CAF  120.60  3.000
 UKV  H7   CAF  CAL  119.89  3.000
 UKV  H7   CAF  CAE  120.11  3.000
 UKV  CAL  CAF  CAE  119.99  3.000
 UKV  H8   CAG  CAM  119.39  3.000
 UKV  H8   CAG  CAE  120.62  3.000
 UKV  CAM  CAG  CAE  119.98  3.000
 UKV  H9   CAH  CAM  119.41  3.000
 UKV  H9   CAH  CAL  120.28  3.000
 UKV  CAM  CAH  CAL  120.24  3.000
 UKV  CAH  CAL  CAF  119.44  3.000
 UKV  CAH  CAL  CAD  123.49  3.000
 UKV  CAF  CAL  CAD  117.07  3.000
 UKV  OAJ  CAM  CAH  124.18  3.000
 UKV  OAJ  CAM  CAG  116.09  3.000
 UKV  CAH  CAM  CAG  119.73  3.000
 UKV  OAB  CAN  NAI  124.02  3.000
 UKV  OAB  CAN  CAP  126.92  3.000
 UKV  NAI  CAN  CAP  109.06  3.000
 UKV  SAK  CAO  SAC  123.38  3.000
 UKV  SAK  CAO  NAI  109.91  3.000
 UKV  SAC  CAO  NAI  126.71  3.000
 UKV  SAK  CAP  CAN  109.67  3.000
 UKV  SAK  CAP  CAD  129.35  3.000
 UKV  CAN  CAP  CAD  120.94  3.000
 UKV  H10  NAI  CAO  120.22  3.000
 UKV  H10  NAI  CAN  120.93  3.000
 UKV  CAO  NAI  CAN  118.85  3.000
 UKV  CAM  OAJ  CAA  118.87  3.000
 UKV  CAP  SAK  CAO   92.51  3.000
 UKV  H4   CAD  CAP  114.61  3.000
 UKV  H4   CAD  CAL  114.91  3.000
 UKV  CAP  CAD  CAL  130.46  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
 UKV  CONST_01  CAH  CAL  CAF  CAE     0.00   0.0  0
 UKV  CONST_02  CAH  CAM  CAG  CAE     0.00   0.0  0
 UKV  CONST_03  CAM  CAH  CAL  CAF     0.00   0.0  0
 UKV  CONST_04  CAM  CAG  CAE  CAF     0.00   0.0  0
 UKV  CONST_05  CAL  CAF  CAE  CAG     0.00   0.0  0
 UKV  CONST_06  CAL  CAH  CAM  CAG     0.00   0.0  0
 UKV  CONST_07  CAP  CAN  NAI  CAO     0.00   0.0  0
 UKV  CONST_08  CAE  CAF  CAL  CAD   180.00   0.0  0
 UKV  CONST_09  CAM  CAH  CAL  CAD   180.00   0.0  0
 UKV  CONST_10  OAJ  CAM  CAG  CAE   180.00   0.0  0
 UKV  CONST_11  OAJ  CAM  CAH  CAL   180.00   0.0  0
 UKV  CONST_12  OAB  CAN  NAI  CAO   180.00   0.0  0
 UKV  CONST_13  H9   CAH  CAL  CAF   180.00   0.0  0
 UKV  CONST_14  H8   CAG  CAE  CAF   180.00   0.0  0
 UKV  CONST_15  H7   CAF  CAE  CAG   180.00   0.0  0
 UKV  CONST_16  H6   CAE  CAF  CAL   180.00   0.0  0
 UKV  CONST_17  H10  NAI  CAN  CAP   180.00   0.0  0
 UKV  Var_01    CAN  CAP  CAD  CAL   179.23   0.0  2
 UKV  Var_02    CAP  CAD  CAL  CAF  -164.40  30.0  2
 UKV  Var_03    CAH  CAM  OAJ  CAA    -2.15  30.0  2
 UKV  Var_04    H1   CAA  OAJ  CAM  -177.68  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
 UKV  plan-1  CAL  0.020
 UKV  plan-1  CAN  0.020
 UKV  plan-1  CAO  0.020
 UKV  plan-1  CAP  0.020
 UKV  plan-1  NAI  0.020
 UKV  plan-1  SAC  0.020
 UKV  plan-1  SAK  0.020
 UKV  plan-1  H4   0.020
 UKV  plan-1  H10  0.020
 UKV  plan-1  CAD  0.020
 UKV  plan-1  OAB  0.020
 UKV  plan-2  CAE  0.020
 UKV  plan-2  CAF  0.020
 UKV  plan-2  CAG  0.020
 UKV  plan-2  CAH  0.020
 UKV  plan-2  CAL  0.020
 UKV  plan-2  CAM  0.020
 UKV  plan-2  OAJ  0.020
 UKV  plan-2  H6   0.020
 UKV  plan-2  H7   0.020
 UKV  plan-2  H8   0.020
 UKV  plan-2  H9   0.020
 UKV  plan-2  CAD  0.020

