# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 05:26:59 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1~{H}-1,2,4-triazole-5-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1
#
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
 1TH  1TH  "4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione"  ligand  39  23  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1TH
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
 1TH  CAR  C  CR16  0  -0.263  28.2422  19.7318   3.3374
 1TH  CAS  C  CR16  0  -0.396  28.4982  20.4827   2.1996
 1TH  CAT  C  CR6   0   0.516  28.7611  19.8185   1.0171
 1TH  FAW  F  F     0  -0.315  29.0196  20.5362  -0.0878
 1TH  CAU  C  CR16  0  -0.396  28.7651  18.4393   0.9358
 1TH  CAV  C  CR16  0  -0.266  28.5079  17.7068   2.0856
 1TH  CAQ  C  CR6   0   0.093  28.2411  18.3400   3.2963
 1TH  CAP  C  CH2   0  -0.623  28.0238  17.5431   4.5462
 1TH  SAO  S  S2    0   0.001  29.6582  17.3259   5.3312
 1TH  CAN  C  CH2   0  -0.588  29.2466  16.3317   6.7837
 1TH  CAM  C  CH2   0  -0.308  28.6029  17.1648   7.8826
 1TH  NAD  N  NR5   0  -0.491  28.3863  16.3955   9.0950
 1TH  CAE  C  CR5   0   0.372  27.3483  15.5265   9.2633
 1TH  SAF  S  S1    0  -0.402  26.1676  15.0989   8.1629
 1TH  NAB  N  NR15  0  -0.463  27.4939  15.1199  10.5294
 1TH  NAA  N  N     0  -0.238  28.5417  15.6754  11.1598
 1TH  CAC  C  CR5   0   0.418  29.0820  16.4544  10.2777
 1TH  CAG  C  CR6   0   0.022  30.2458  17.2994  10.5549
 1TH  CAH  C  CR16  0  -0.269  30.2871  18.0070  11.7561
 1TH  CAI  C  CR16  0  -0.239  31.3846  18.7968  12.0613
 1TH  CAJ  C  CR16  0  -0.246  32.4472  18.8889  11.1719
 1TH  CAK  C  CR16  0  -0.240  32.4133  18.1804   9.9785
 1TH  CAL  C  CR16  0  -0.277  31.3198  17.3853   9.6709
 1TH  H1   H  HCR6  0   0.265  28.0392  20.2414   4.2715
 1TH  H2   H  HCR6  0   0.279  28.4955  21.5643   2.2345
 1TH  H3   H  HCR6  0   0.279  28.9677  17.9443  -0.0050
 1TH  H4   H  HCR6  0   0.265  28.5132  16.6248   2.0344
 1TH  H5   H  HCH2  0   0.288  27.3494  18.0635   5.2261
 1TH  H6   H  HCH2  0   0.287  27.6031  16.5614   4.3256
 1TH  H7   H  HCH2  0   0.287  28.5966  15.5052   6.4932
 1TH  H8   H  HCH2  0   0.297  30.1886  15.8988   7.1236
 1TH  H9   H  HCH2  0   0.287  29.2226  18.0229   8.1339
 1TH  H10  H  HCH2  0   0.288  27.6318  17.5402   7.5596
 1TH  H11  H  HNR5  0   0.438  26.9028  14.4543  11.0044
 1TH  H12  H  HCR6  0   0.265  29.4541  17.9470  12.4442
 1TH  H13  H  HCR6  0   0.266  31.4058  19.3468  12.9927
 1TH  H14  H  HCR6  0   0.265  33.3005  19.5105  11.4093
 1TH  H15  H  HCR6  0   0.267  33.2426  18.2393   9.2862
 1TH  H16  H  HCR6  0   0.275  31.3249  16.8148   8.7520

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
 1TH  FAW  CAT  single    1.343  0.020  1.343
 1TH  CAT  CAU  aromatic  1.382  0.020  1.382
 1TH  CAT  CAS  aromatic  1.382  0.020  1.382
 1TH  CAU  CAV  aromatic  1.387  0.020  1.387
 1TH  CAS  CAR  aromatic  1.387  0.020  1.387
 1TH  CAV  CAQ  aromatic  1.392  0.020  1.392
 1TH  CAR  CAQ  aromatic  1.392  0.020  1.392
 1TH  CAQ  CAP  single    1.498  0.020  1.498
 1TH  CAP  SAO  single    1.826  0.020  1.826
 1TH  SAO  CAN  single    1.808  0.020  1.808
 1TH  CAN  CAM  single    1.522  0.020  1.522
 1TH  SAF  CAE  double    1.670  0.020  1.670
 1TH  CAM  NAD  single    1.452  0.020  1.452
 1TH  CAE  NAD  single    1.364  0.020  1.364
 1TH  CAE  NAB  single    1.338  0.020  1.338
 1TH  NAD  CAC  single    1.373  0.020  1.373
 1TH  CAL  CAK  aromatic  1.386  0.020  1.386
 1TH  CAL  CAG  aromatic  1.394  0.020  1.394
 1TH  NAB  NAA  single    1.343  0.020  1.343
 1TH  CAC  CAG  single    1.465  0.020  1.465
 1TH  CAC  NAA  double    1.295  0.020  1.295
 1TH  CAK  CAJ  aromatic  1.388  0.020  1.388
 1TH  CAG  CAH  aromatic  1.395  0.020  1.395
 1TH  CAJ  CAI  aromatic  1.389  0.020  1.389
 1TH  CAH  CAI  aromatic  1.386  0.020  1.386
 1TH  CAR  H1   single    0.930  0.020  1.080
 1TH  CAS  H2   single    0.930  0.020  1.080
 1TH  CAU  H3   single    0.930  0.020  1.080
 1TH  CAV  H4   single    0.930  0.020  1.080
 1TH  CAP  H5   single    0.970  0.020  1.090
 1TH  CAP  H6   single    0.970  0.020  1.090
 1TH  CAN  H7   single    0.970  0.020  1.090
 1TH  CAN  H8   single    0.970  0.020  1.090
 1TH  CAM  H9   single    0.970  0.020  1.090
 1TH  CAM  H10  single    0.970  0.020  1.090
 1TH  NAB  H11  single    0.860  0.020  1.020
 1TH  CAH  H12  single    0.930  0.020  1.080
 1TH  CAI  H13  single    0.930  0.020  1.080
 1TH  CAJ  H14  single    0.930  0.020  1.080
 1TH  CAK  H15  single    0.930  0.020  1.080
 1TH  CAL  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
 1TH  H1   CAR  CAQ  119.71  3.000
 1TH  H1   CAR  CAS  119.17  3.000
 1TH  CAQ  CAR  CAS  121.13  3.000
 1TH  H2   CAS  CAT  120.57  3.000
 1TH  H2   CAS  CAR  120.94  3.000
 1TH  CAT  CAS  CAR  118.49  3.000
 1TH  CAU  CAT  FAW  118.99  3.000
 1TH  CAU  CAT  CAS  122.07  3.000
 1TH  FAW  CAT  CAS  118.95  3.000
 1TH  H3   CAU  CAV  120.91  3.000
 1TH  H3   CAU  CAT  120.55  3.000
 1TH  CAV  CAU  CAT  118.54  3.000
 1TH  H4   CAV  CAQ  119.76  3.000
 1TH  H4   CAV  CAU  119.16  3.000
 1TH  CAQ  CAV  CAU  121.08  3.000
 1TH  CAP  CAQ  CAV  120.76  3.000
 1TH  CAP  CAQ  CAR  120.47  3.000
 1TH  CAV  CAQ  CAR  118.70  3.000
 1TH  H6   CAP  H5   108.50  3.000
 1TH  H6   CAP  SAO  108.98  3.000
 1TH  H5   CAP  SAO  110.03  3.000
 1TH  H6   CAP  CAQ  111.47  3.000
 1TH  H5   CAP  CAQ  110.87  3.000
 1TH  SAO  CAP  CAQ  106.98  3.000
 1TH  CAN  SAO  CAP  101.95  3.000
 1TH  H8   CAN  H7   107.26  3.000
 1TH  H8   CAN  CAM  110.95  3.000
 1TH  H7   CAN  CAM  110.80  3.000
 1TH  H8   CAN  SAO  105.78  3.000
 1TH  H7   CAN  SAO  109.78  3.000
 1TH  CAM  CAN  SAO  112.05  3.000
 1TH  H10  CAM  H9   107.71  3.000
 1TH  H10  CAM  NAD  107.27  3.000
 1TH  H9   CAM  NAD  108.05  3.000
 1TH  H10  CAM  CAN  110.57  3.000
 1TH  H9   CAM  CAN  110.96  3.000
 1TH  NAD  CAM  CAN  112.09  3.000
 1TH  CAC  NAD  CAE  107.85  3.000
 1TH  CAC  NAD  CAM  128.37  3.000
 1TH  CAE  NAD  CAM  123.64  3.000
 1TH  NAB  CAE  SAF  128.53  3.000
 1TH  NAB  CAE  NAD  103.15  3.000
 1TH  SAF  CAE  NAD  128.31  3.000
 1TH  H11  NAB  NAA  120.58  3.000
 1TH  H11  NAB  CAE  125.62  3.000
 1TH  NAA  NAB  CAE  113.80  3.000
 1TH  CAC  NAA  NAB  104.75  3.000
 1TH  CAG  CAC  NAA  123.35  3.000
 1TH  NAA  CAC  NAD  110.45  3.000
 1TH  CAG  CAC  NAD  126.17  3.000
 1TH  CAL  CAG  CAH  119.48  3.000
 1TH  CAH  CAG  CAC  118.63  3.000
 1TH  CAL  CAG  CAC  121.87  3.000
 1TH  H12  CAH  CAI  120.07  3.000
 1TH  H12  CAH  CAG  119.79  3.000
 1TH  CAI  CAH  CAG  120.14  3.000
 1TH  H13  CAI  CAJ  120.18  3.000
 1TH  H13  CAI  CAH  119.65  3.000
 1TH  CAJ  CAI  CAH  120.17  3.000
 1TH  H14  CAJ  CAK  120.07  3.000
 1TH  H14  CAJ  CAI  120.07  3.000
 1TH  CAK  CAJ  CAI  119.87  3.000
 1TH  H15  CAK  CAL  119.59  3.000
 1TH  H15  CAK  CAJ  120.24  3.000
 1TH  CAL  CAK  CAJ  120.17  3.000
 1TH  H16  CAL  CAK  119.16  3.000
 1TH  H16  CAL  CAG  120.66  3.000
 1TH  CAK  CAL  CAG  120.16  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
 1TH  CONST_01  CAU  CAT  CAS  CAR     0.00   0.0  0
 1TH  CONST_02  CAU  CAV  CAQ  CAR     0.00   0.0  0
 1TH  CONST_03  CAV  CAU  CAT  CAS     0.00   0.0  0
 1TH  CONST_04  CAV  CAQ  CAR  CAS     0.00   0.0  0
 1TH  CONST_05  CAQ  CAV  CAU  CAT     0.00   0.0  0
 1TH  CONST_06  CAQ  CAR  CAS  CAT     0.00   0.0  0
 1TH  CONST_07  CAJ  CAK  CAL  CAG     0.00   0.0  0
 1TH  CONST_08  CAJ  CAI  CAH  CAG     0.00   0.0  0
 1TH  CONST_09  CAK  CAL  CAG  CAH     0.00   0.0  0
 1TH  CONST_10  CAK  CAJ  CAI  CAH     0.00   0.0  0
 1TH  CONST_11  CAL  CAK  CAJ  CAI     0.00   0.0  0
 1TH  CONST_12  CAL  CAG  CAH  CAI     0.00   0.0  0
 1TH  CONST_13  CAK  CAL  CAG  CAC   180.00   0.0  0
 1TH  CONST_14  CAI  CAH  CAG  CAC   180.00   0.0  0
 1TH  CONST_15  NAA  NAB  CAE  NAD     0.00   0.0  0
 1TH  CONST_16  NAB  NAA  CAC  NAD     0.00   0.0  0
 1TH  CONST_17  CAG  CAC  NAD  CAE   180.00   0.0  0
 1TH  CONST_18  NAA  CAC  NAD  CAE     0.00   0.0  0
 1TH  CONST_19  CAC  NAA  NAB  CAE     0.00   0.0  0
 1TH  CONST_20  CAC  NAD  CAE  NAB     0.00   0.0  0
 1TH  CONST_21  CAG  CAC  NAA  NAB   180.00   0.0  0
 1TH  CONST_22  FAW  CAT  CAS  CAR   180.00   0.0  0
 1TH  CONST_23  CAP  CAQ  CAR  CAS   180.00   0.0  0
 1TH  CONST_24  CAV  CAU  CAT  FAW   180.00   0.0  0
 1TH  CONST_25  CAP  CAQ  CAV  CAU   180.00   0.0  0
 1TH  CONST_26  NAB  CAE  NAD  CAM   180.00   0.0  0
 1TH  CONST_27  CAG  CAC  NAD  CAM     0.00   0.0  0
 1TH  CONST_28  NAA  CAC  NAD  CAM   180.00   0.0  0
 1TH  CONST_29  CAC  NAD  CAE  SAF   180.00   0.0  0
 1TH  CONST_30  NAA  NAB  CAE  SAF   180.00   0.0  0
 1TH  CONST_31  H4   CAV  CAQ  CAR   180.00   0.0  0
 1TH  CONST_32  H3   CAU  CAT  CAS   180.00   0.0  0
 1TH  CONST_33  H4   CAV  CAU  CAT   180.00   0.0  0
 1TH  CONST_34  H1   CAR  CAS  CAT   180.00   0.0  0
 1TH  CONST_35  H2   CAS  CAT  CAU   180.00   0.0  0
 1TH  CONST_36  H1   CAR  CAQ  CAV   180.00   0.0  0
 1TH  CONST_37  H3   CAU  CAV  CAQ   180.00   0.0  0
 1TH  CONST_38  H2   CAS  CAR  CAQ   180.00   0.0  0
 1TH  CONST_39  H16  CAL  CAG  CAC     0.00   0.0  0
 1TH  CONST_40  H12  CAH  CAG  CAC     0.00   0.0  0
 1TH  CONST_41  H15  CAK  CAL  CAG   180.00   0.0  0
 1TH  CONST_42  H13  CAI  CAH  CAG   180.00   0.0  0
 1TH  CONST_43  H16  CAL  CAG  CAH   180.00   0.0  0
 1TH  CONST_44  H14  CAJ  CAI  CAH   180.00   0.0  0
 1TH  CONST_45  H15  CAK  CAJ  CAI   180.00   0.0  0
 1TH  CONST_46  H16  CAL  CAK  CAJ   180.00   0.0  0
 1TH  CONST_47  H12  CAH  CAI  CAJ   180.00   0.0  0
 1TH  CONST_48  H13  CAI  CAJ  CAK   180.00   0.0  0
 1TH  CONST_49  H14  CAJ  CAK  CAL   180.00   0.0  0
 1TH  CONST_50  H12  CAH  CAG  CAL   180.00   0.0  0
 1TH  CONST_51  H11  NAB  CAE  NAD   180.00   0.0  0
 1TH  CONST_52  H11  NAB  NAA  CAC   180.00   0.0  0
 1TH  CONST_53  SAF  CAE  NAD  CAM     0.00   0.0  0
 1TH  CONST_54  H11  NAB  CAE  SAF     0.00   0.0  0
 1TH  Var_01    CAL  CAG  CAC  NAD   -47.32  30.0  2
 1TH  Var_02    CAH  CAG  CAC  NAD   134.39  30.0  2
 1TH  Var_03    CAL  CAG  CAC  NAA   134.87  30.0  2
 1TH  Var_04    CAH  CAG  CAC  NAA   -43.43  30.0  2
 1TH  Var_05    SAO  CAP  CAQ  CAR   -87.03  30.0  2
 1TH  Var_06    SAO  CAP  CAQ  CAV    89.92  30.0  2
 1TH  Var_07    CAE  NAD  CAM  CAN   -79.08  30.0  3
 1TH  Var_08    CAC  NAD  CAM  CAN   105.79  30.0  3
 1TH  Var_09    H5   CAP  CAQ  CAR    32.94  30.0  2
 1TH  Var_10    H6   CAP  CAQ  CAR   153.92  30.0  2
 1TH  Var_11    H5   CAP  CAQ  CAV  -150.10  30.0  2
 1TH  Var_12    H6   CAP  CAQ  CAV   -29.12  30.0  2
 1TH  Var_13    H9   CAM  NAD  CAE   158.35  30.0  1
 1TH  Var_14    H10  CAM  NAD  CAE    42.47  30.0  1
 1TH  Var_15    H9   CAM  NAD  CAC   -16.78  30.0  1
 1TH  Var_16    H10  CAM  NAD  CAC  -132.66  30.0  1
 1TH  Var_17    CAN  SAO  CAP  CAQ  -178.83  30.0  3
 1TH  Var_18    NAD  CAM  CAN  SAO  -174.62  30.0  3
 1TH  Var_19    H7   CAN  CAM  NAD    62.39  30.0  2
 1TH  Var_20    H8   CAN  CAM  NAD   -56.64  30.0  2
 1TH  Var_21    CAM  CAN  SAO  CAP   -76.55  30.0  3
 1TH  Var_22    H7   CAN  SAO  CAP    47.01  30.0  3
 1TH  Var_23    H8   CAN  SAO  CAP   162.44  30.0  3
 1TH  Var_24    H9   CAM  CAN  SAO   -53.72  30.0  3
 1TH  Var_25    H10  CAM  CAN  SAO    65.74  30.0  3
 1TH  Var_26    H5   CAP  SAO  CAN    60.66  30.0  1
 1TH  Var_27    H6   CAP  SAO  CAN   -58.19  30.0  1

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
 1TH  plan-1  CAR  0.020
 1TH  plan-1  CAS  0.020
 1TH  plan-1  CAT  0.020
 1TH  plan-1  FAW  0.020
 1TH  plan-1  CAU  0.020
 1TH  plan-1  CAV  0.020
 1TH  plan-1  CAQ  0.020
 1TH  plan-1  CAP  0.020
 1TH  plan-1  H1   0.020
 1TH  plan-1  H2   0.020
 1TH  plan-1  H3   0.020
 1TH  plan-1  H4   0.020
 1TH  plan-2  CAC  0.020
 1TH  plan-2  CAG  0.020
 1TH  plan-2  CAH  0.020
 1TH  plan-2  CAI  0.020
 1TH  plan-2  CAJ  0.020
 1TH  plan-2  CAK  0.020
 1TH  plan-2  CAL  0.020
 1TH  plan-2  H12  0.020
 1TH  plan-2  H13  0.020
 1TH  plan-2  H14  0.020
 1TH  plan-2  H15  0.020
 1TH  plan-2  H16  0.020
 1TH  plan-3  CAM  0.020
 1TH  plan-3  NAD  0.020
 1TH  plan-3  CAE  0.020
 1TH  plan-3  SAF  0.020
 1TH  plan-3  NAB  0.020
 1TH  plan-3  NAA  0.020
 1TH  plan-3  CAC  0.020
 1TH  plan-3  CAG  0.020
 1TH  plan-3  H11  0.020

