# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 10:56:48 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN1C(=S)SC(=C/c2ccc(O)cc2)\C1=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
 2Q0  2Q0  (5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one  ligand  34  19  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2Q0
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
 2Q0  CAA  C  CH3   0  -0.659  -3.6933   1.6915   1.4779
 2Q0  CAR  C  CH1   0  -0.246  -4.3717   0.6486   0.5986
 2Q0  CAB  C  CH3   0  -0.656  -5.8056   1.0509   0.2709
 2Q0  CAK  C  CH2   0  -0.292  -3.6288   0.4159  -0.7169
 2Q0  NAS  N  NR5   0  -0.503  -2.2377   0.0129  -0.5443
 2Q0  CAO  C  CR5   0   0.675  -1.1944   0.9283  -0.6838
 2Q0  OAC  O  O     0  -0.415  -1.3631   2.0909  -0.9635
 2Q0  CAP  C  CR5   0   0.046  -1.8897  -1.2662  -0.2621
 2Q0  SAE  S  S1    0  -0.213  -2.8886  -2.5520  -0.0900
 2Q0  SAL  S  S2    0   0.197  -0.1633  -1.4280  -0.1082
 2Q0  CAQ  C  CR5   0  -0.335   0.0976   0.2673  -0.4443
 2Q0  CAF  C  C1    0  -0.249   1.2485   0.9659  -0.4699
 2Q0  CAN  C  CR6   0   0.146   2.6140   0.5515  -0.2604
 2Q0  CAI  C  CR16  0  -0.301   3.0443  -0.7781  -0.1319
 2Q0  CAG  C  CR16  0  -0.312   4.3710  -1.0850   0.0782
 2Q0  CAM  C  CR6   0   0.366   5.3220  -0.0649   0.1711
 2Q0  OAD  O  OH1   0  -0.612   6.5936  -0.4190   0.3828
 2Q0  CAH  C  CR16  0  -0.372   4.9191   1.2639   0.0356
 2Q0  CAJ  C  CR16  0  -0.278   3.5886   1.5565  -0.1809
 2Q0  H1   H  HCH3  0   0.222  -3.6058   2.6501   0.9632
 2Q0  H2   H  HCH3  0   0.237  -4.2728   1.8541   2.3875
 2Q0  H3   H  HCH3  0   0.227  -2.6937   1.3831   1.7879
 2Q0  H4   H  HCH1  0   0.235  -4.3985  -0.2998   1.1433
 2Q0  H5   H  HCH3  0   0.221  -5.8322   1.9910  -0.2850
 2Q0  H6   H  HCH3  0   0.231  -6.3085   0.2922  -0.3308
 2Q0  H7   H  HCH3  0   0.236  -6.3862   1.1887   1.1831
 2Q0  H8   H  HCH2  0   0.273  -4.1234  -0.3632  -1.2981
 2Q0  H9   H  HCH2  0   0.270  -3.6277   1.3247  -1.3180
 2Q0  H10  H  H     0   0.286   1.1214   2.0257  -0.6693
 2Q0  H12  H  HCR6  0   0.260   2.3543  -1.6059  -0.2156
 2Q0  H13  H  HCR6  0   0.279   4.6817  -2.1178   0.1700
 2Q0  H14  H  HOH1  0   0.483   7.1642   0.3575   0.4300
 2Q0  H15  H  HCR6  0   0.285   5.6454   2.0656   0.0968
 2Q0  H16  H  HCR6  0   0.273   3.2911   2.5925  -0.2868

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
 2Q0  CAG  CAI  aromatic  1.378  0.020  1.378
 2Q0  CAG  CAM  aromatic  1.398  0.020  1.398
 2Q0  CAI  CAN  aromatic  1.403  0.020  1.403
 2Q0  OAD  CAM  single    1.337  0.020  1.337
 2Q0  CAM  CAH  aromatic  1.395  0.020  1.395
 2Q0  CAA  CAR  single    1.523  0.020  1.523
 2Q0  CAN  CAF  single    1.442  0.020  1.442
 2Q0  CAN  CAJ  aromatic  1.402  0.020  1.402
 2Q0  CAB  CAR  single    1.525  0.020  1.525
 2Q0  CAF  CAQ  double    1.347  0.020  1.347
 2Q0  OAC  CAO  double    1.208  0.020  1.208
 2Q0  CAH  CAJ  aromatic  1.379  0.020  1.379
 2Q0  CAR  CAK  single    1.529  0.020  1.529
 2Q0  CAQ  CAO  single    1.471  0.020  1.471
 2Q0  CAQ  SAL  single    1.748  0.020  1.748
 2Q0  CAO  NAS  single    1.395  0.020  1.395
 2Q0  NAS  CAK  single    1.459  0.020  1.459
 2Q0  NAS  CAP  single    1.355  0.020  1.355
 2Q0  SAL  CAP  single    1.741  0.020  1.741
 2Q0  CAP  SAE  double    1.637  0.020  1.637
 2Q0  CAA  H1   single    0.970  0.020  1.090
 2Q0  CAA  H2   single    0.970  0.020  1.090
 2Q0  CAA  H3   single    0.970  0.020  1.090
 2Q0  CAR  H4   single    0.970  0.020  1.090
 2Q0  CAB  H5   single    0.970  0.020  1.090
 2Q0  CAB  H6   single    0.970  0.020  1.090
 2Q0  CAB  H7   single    0.970  0.020  1.090
 2Q0  CAK  H8   single    0.970  0.020  1.090
 2Q0  CAK  H9   single    0.970  0.020  1.090
 2Q0  CAF  H10  single    0.930  0.020  1.080
 2Q0  CAI  H12  single    0.930  0.020  1.080
 2Q0  CAG  H13  single    0.930  0.020  1.080
 2Q0  OAD  H14  single    0.850  0.020  0.980
 2Q0  CAH  H15  single    0.930  0.020  1.080
 2Q0  CAJ  H16  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
 2Q0  H3   CAA  H2   106.98  3.000
 2Q0  H3   CAA  H1   107.99  3.000
 2Q0  H2   CAA  H1   107.75  3.000
 2Q0  H3   CAA  CAR  112.24  3.000
 2Q0  H2   CAA  CAR  110.29  3.000
 2Q0  H1   CAA  CAR  111.39  3.000
 2Q0  H4   CAR  CAK  107.96  3.000
 2Q0  H4   CAR  CAB  108.22  3.000
 2Q0  CAK  CAR  CAB  108.19  3.000
 2Q0  H4   CAR  CAA  108.48  3.000
 2Q0  CAK  CAR  CAA  112.62  3.000
 2Q0  CAB  CAR  CAA  111.23  3.000
 2Q0  H7   CAB  H6   107.69  3.000
 2Q0  H7   CAB  H5   107.70  3.000
 2Q0  H6   CAB  H5   107.85  3.000
 2Q0  H7   CAB  CAR  110.75  3.000
 2Q0  H6   CAB  CAR  111.62  3.000
 2Q0  H5   CAB  CAR  111.06  3.000
 2Q0  H9   CAK  H8   107.59  3.000
 2Q0  H9   CAK  NAS  107.15  3.000
 2Q0  H8   CAK  NAS  107.35  3.000
 2Q0  H9   CAK  CAR  110.38  3.000
 2Q0  H8   CAK  CAR  110.30  3.000
 2Q0  NAS  CAK  CAR  113.81  3.000
 2Q0  CAP  NAS  CAO  116.62  3.000
 2Q0  CAP  NAS  CAK  122.02  3.000
 2Q0  CAO  NAS  CAK  121.35  3.000
 2Q0  CAQ  CAO  OAC  126.38  3.000
 2Q0  CAQ  CAO  NAS  110.23  3.000
 2Q0  OAC  CAO  NAS  123.39  3.000
 2Q0  SAL  CAP  SAE  121.52  3.000
 2Q0  SAE  CAP  NAS  127.33  3.000
 2Q0  SAL  CAP  NAS  111.15  3.000
 2Q0  CAQ  SAL  CAP   92.34  3.000
 2Q0  CAF  CAQ  SAL  129.38  3.000
 2Q0  SAL  CAQ  CAO  109.64  3.000
 2Q0  CAF  CAQ  CAO  120.96  3.000
 2Q0  H10  CAF  CAN  114.71  3.000
 2Q0  H10  CAF  CAQ  114.19  3.000
 2Q0  CAN  CAF  CAQ  131.10  3.000
 2Q0  CAJ  CAN  CAI  117.43  3.000
 2Q0  CAJ  CAN  CAF  117.41  3.000
 2Q0  CAI  CAN  CAF  125.16  3.000
 2Q0  H12  CAI  CAG  117.12  3.000
 2Q0  H12  CAI  CAN  121.51  3.000
 2Q0  CAG  CAI  CAN  121.35  3.000
 2Q0  H13  CAG  CAM  119.70  3.000
 2Q0  H13  CAG  CAI  120.13  3.000
 2Q0  CAM  CAG  CAI  120.17  3.000
 2Q0  CAH  CAM  OAD  122.84  3.000
 2Q0  CAH  CAM  CAG  119.49  3.000
 2Q0  OAD  CAM  CAG  117.67  3.000
 2Q0  H14  OAD  CAM  110.92  3.000
 2Q0  H15  CAH  CAJ  119.90  3.000
 2Q0  H15  CAH  CAM  120.38  3.000
 2Q0  CAJ  CAH  CAM  119.72  3.000
 2Q0  H16  CAJ  CAH  118.89  3.000
 2Q0  H16  CAJ  CAN  119.29  3.000
 2Q0  CAH  CAJ  CAN  121.82  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
 2Q0  CONST_01  CAM  CAG  CAI  CAN     0.00   0.0  0
 2Q0  CONST_02  CAM  CAH  CAJ  CAN     0.00   0.0  0
 2Q0  CONST_03  CAH  CAM  CAG  CAI     0.00   0.0  0
 2Q0  CONST_04  CAH  CAJ  CAN  CAI     0.00   0.0  0
 2Q0  CONST_05  CAJ  CAN  CAI  CAG     0.00   0.0  0
 2Q0  CONST_06  CAJ  CAH  CAM  CAG     0.00   0.0  0
 2Q0  CONST_07  CAQ  CAO  NAS  CAP     0.00   0.0  0
 2Q0  CONST_08  CAG  CAI  CAN  CAF   180.00   0.0  0
 2Q0  CONST_09  CAH  CAJ  CAN  CAF   180.00   0.0  0
 2Q0  CONST_10  OAD  CAM  CAG  CAI   180.00   0.0  0
 2Q0  CONST_11  CAJ  CAH  CAM  OAD   180.00   0.0  0
 2Q0  CONST_12  CAQ  CAO  NAS  CAK   180.00   0.0  0
 2Q0  CONST_13  CAP  NAS  CAO  OAC   180.00   0.0  0
 2Q0  CONST_14  H13  CAG  CAI  CAN   180.00   0.0  0
 2Q0  CONST_15  H15  CAH  CAJ  CAN   180.00   0.0  0
 2Q0  CONST_16  H16  CAJ  CAN  CAI   180.00   0.0  0
 2Q0  CONST_17  H12  CAI  CAG  CAM   180.00   0.0  0
 2Q0  CONST_18  OAC  CAO  NAS  CAK     0.00   0.0  0
 2Q0  Var_01    CAN  CAF  CAQ  CAO   179.53  30.0  2
 2Q0  Var_02    CAI  CAN  CAF  CAQ     8.27  30.0  3
 2Q0  Var_03    CAO  NAS  CAK  CAR  -100.29  30.0  2
 2Q0  Var_04    NAS  CAK  CAR  CAA    57.07  30.0  3
 2Q0  Var_05    H5   CAB  CAR  CAA    61.53  30.0  3
 2Q0  Var_06    H1   CAA  CAR  CAB   -63.32  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
 2Q0  plan-1  CAK  0.020
 2Q0  plan-1  NAS  0.020
 2Q0  plan-1  CAO  0.020
 2Q0  plan-1  OAC  0.020
 2Q0  plan-1  CAP  0.020
 2Q0  plan-1  SAE  0.020
 2Q0  plan-1  SAL  0.020
 2Q0  plan-1  CAQ  0.020
 2Q0  plan-1  CAF  0.020
 2Q0  plan-2  CAF  0.020
 2Q0  plan-2  CAN  0.020
 2Q0  plan-2  CAI  0.020
 2Q0  plan-2  CAG  0.020
 2Q0  plan-2  CAM  0.020
 2Q0  plan-2  OAD  0.020
 2Q0  plan-2  CAH  0.020
 2Q0  plan-2  CAJ  0.020
 2Q0  plan-2  H12  0.020
 2Q0  plan-2  H13  0.020
 2Q0  plan-2  H15  0.020
 2Q0  plan-2  H16  0.020

