# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:43:36 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)\C=N\N2C(=S)NN=C2c3ccc(Cl)cc3
#
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
 LKH  LKH  '4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid'  ligand  34  24  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LKH
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
 LKH  CAH  C   CR16   0  -0.264  -0.5237   -9.2436  59.3778
 LKH  CAJ  C   CR16   0  -0.271  -0.7378  -10.4500  60.0161
 LKH  CAU  C   CR6    0  -0.092   0.0298  -11.5761  59.7098
 LKH  CAQ  C   C      0   0.402  -0.2013  -12.9032  60.4352
 LKH  OAB  O   O      0  -0.580   0.5300  -13.8503  60.0934
 LKH  OAA  O   OC    -1  -0.579  -1.0959  -12.9078  61.2998
 LKH  CAK  C   CR16   0  -0.275   1.0174  -11.4623  58.7360
 LKH  CAI  C   CR16   0  -0.278   1.2400  -10.2575  58.0902
 LKH  CAS  C   CR6    0   0.036   0.4741   -9.1353  58.4050
 LKH  CAE  C   C1     0   0.006   0.7672   -7.8870  57.7198
 LKH  NAN  N   N      0  -0.246   0.0764   -6.8365  57.9378
 LKH  NAX  N   NR5    0  -0.401   0.5152   -5.7098  57.2930
 LKH  CAT  C   CR5    0   0.352   1.7769   -5.1734  57.3594
 LKH  SAC  S   S1     0  -0.379   3.1366   -5.7622  58.1214
 LKH  NAO  N   NR15   0  -0.452   1.6311   -4.0247  56.6879
 LKH  NAP  N   N      0  -0.237   0.3874   -3.8020  56.2395
 LKH  CAW  C   CR5    0   0.450  -0.2998   -4.8315  56.6218
 LKH  CAV  C   CR6    0   0.040  -1.7165   -5.0124  56.3087
 LKH  CAL  C   CR16   0  -0.277  -2.2109   -4.4147  55.1483
 LKH  CAF  C   CR16   0  -0.196  -3.5506   -4.5081  54.8181
 LKH  CAR  C   CR6    0  -0.039  -4.4058   -5.2063  55.6574
 LKH  CLA  CL  CL     0  -0.114  -6.0815   -5.3290  55.2507
 LKH  CAG  C   CR16   0  -0.193  -3.9375   -5.8066  56.8150
 LKH  CAM  C   CR16   0  -0.285  -2.5935   -5.7094  57.1387
 LKH  H1   H   HCR6   0   0.259  -1.1222   -8.3799  59.6379
 LKH  H2   H   HCR6   0   0.250  -1.5071  -10.5257  60.7725
 LKH  H4   H   HCR6   0   0.250   1.6208  -12.3244  58.4864
 LKH  H5   H   HCR6   0   0.259   2.0163  -10.1818  57.3376
 LKH  H6   H   H      0   0.279   1.5945   -7.9024  57.0129
 LKH  H7   H   HNR5   0   0.442   2.3582   -3.3411  56.5386
 LKH  H8   H   HCR6   0   0.273  -1.5437   -3.8764  54.4889
 LKH  H9   H   HCR6   0   0.287  -3.9202   -4.0454  53.9133
 LKH  H10  H   HCR6   0   0.286  -4.6113   -6.3451  57.4671
 LKH  H11  H   HCR6   0   0.285  -2.2430   -6.1748  58.0480

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
 LKH  CAF  CAL  aromatic  1.383  0.020  1.383
 LKH  CAF  CAR  aromatic  1.387  0.020  1.387
 LKH  CAL  CAV  aromatic  1.396  0.020  1.396
 LKH  CLA  CAR  single    1.729  0.020  1.729
 LKH  CAR  CAG  aromatic  1.386  0.020  1.386
 LKH  NAP  NAO  single    1.341  0.020  1.341
 LKH  NAP  CAW  double    1.295  0.020  1.295
 LKH  CAV  CAW  single    1.462  0.020  1.462
 LKH  CAV  CAM  aromatic  1.394  0.020  1.394
 LKH  NAO  CAT  single    1.338  0.020  1.338
 LKH  CAW  NAX  single    1.373  0.020  1.373
 LKH  CAG  CAM  aromatic  1.386  0.020  1.386
 LKH  CAT  NAX  single    1.373  0.020  1.373
 LKH  CAT  SAC  double    1.666  0.020  1.666
 LKH  NAX  NAN  single    1.370  0.020  1.370
 LKH  CAE  NAN  double    1.276  0.020  1.276
 LKH  CAE  CAS  single    1.454  0.020  1.454
 LKH  CAS  CAI  aromatic  1.395  0.020  1.395
 LKH  CAS  CAH  aromatic  1.398  0.020  1.398
 LKH  CAI  CAK  aromatic  1.385  0.020  1.385
 LKH  CAH  CAJ  aromatic  1.381  0.020  1.381
 LKH  CAK  CAU  aromatic  1.392  0.020  1.392
 LKH  CAJ  CAU  aromatic  1.397  0.020  1.397
 LKH  CAU  CAQ  single    1.530  0.020  1.530
 LKH  OAB  CAQ  deloc     1.244  0.020  1.244
 LKH  CAQ  OAA  deloc     1.244  0.020  1.244
 LKH  CAH  H1   single    0.930  0.020  1.080
 LKH  CAJ  H2   single    0.930  0.020  1.080
 LKH  CAK  H4   single    0.930  0.020  1.080
 LKH  CAI  H5   single    0.930  0.020  1.080
 LKH  CAE  H6   single    0.930  0.020  1.080
 LKH  NAO  H7   single    0.860  0.020  1.020
 LKH  CAL  H8   single    0.930  0.020  1.080
 LKH  CAF  H9   single    0.930  0.020  1.080
 LKH  CAG  H10  single    0.930  0.020  1.080
 LKH  CAM  H11  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
 LKH  H1   CAH  CAS  120.01  3.000
 LKH  H1   CAH  CAJ  120.00  3.000
 LKH  CAS  CAH  CAJ  119.99  3.000
 LKH  H2   CAJ  CAU  119.19  3.000
 LKH  H2   CAJ  CAH  119.64  3.000
 LKH  CAU  CAJ  CAH  121.17  3.000
 LKH  CAK  CAU  CAQ  120.65  3.000
 LKH  CAQ  CAU  CAJ  120.82  3.000
 LKH  CAK  CAU  CAJ  118.53  3.000
 LKH  OAA  CAQ  OAB  127.64  3.000
 LKH  OAA  CAQ  CAU  116.18  3.000
 LKH  OAB  CAQ  CAU  116.18  3.000
 LKH  H4   CAK  CAI  119.74  3.000
 LKH  H4   CAK  CAU  119.49  3.000
 LKH  CAI  CAK  CAU  120.76  3.000
 LKH  H5   CAI  CAS  119.60  3.000
 LKH  H5   CAI  CAK  119.97  3.000
 LKH  CAS  CAI  CAK  120.43  3.000
 LKH  CAE  CAS  CAI  118.28  3.000
 LKH  CAI  CAS  CAH  119.13  3.000
 LKH  CAE  CAS  CAH  122.58  3.000
 LKH  H6   CAE  NAN  122.28  3.000
 LKH  H6   CAE  CAS  116.57  3.000
 LKH  NAN  CAE  CAS  121.14  3.000
 LKH  NAX  NAN  CAE  115.03  3.000
 LKH  CAW  NAX  CAT  108.62  3.000
 LKH  CAT  NAX  NAN  126.36  3.000
 LKH  CAW  NAX  NAN  124.46  3.000
 LKH  NAO  CAT  SAC  128.43  3.000
 LKH  SAC  CAT  NAX  129.36  3.000
 LKH  NAO  CAT  NAX  102.18  3.000
 LKH  H7   NAO  NAP  120.43  3.000
 LKH  H7   NAO  CAT  125.24  3.000
 LKH  NAP  NAO  CAT  114.29  3.000
 LKH  CAW  NAP  NAO  105.15  3.000
 LKH  CAV  CAW  NAP  123.30  3.000
 LKH  CAV  CAW  NAX  126.91  3.000
 LKH  NAP  CAW  NAX  109.73  3.000
 LKH  CAM  CAV  CAL  119.09  3.000
 LKH  CAM  CAV  CAW  122.95  3.000
 LKH  CAL  CAV  CAW  117.92  3.000
 LKH  H8   CAL  CAF  119.05  3.000
 LKH  H8   CAL  CAV  120.10  3.000
 LKH  CAF  CAL  CAV  120.84  3.000
 LKH  H9   CAF  CAR  120.73  3.000
 LKH  H9   CAF  CAL  120.13  3.000
 LKH  CAR  CAF  CAL  119.14  3.000
 LKH  CAG  CAR  CLA  119.57  3.000
 LKH  CAG  CAR  CAF  121.02  3.000
 LKH  CLA  CAR  CAF  119.42  3.000
 LKH  H10  CAG  CAM  119.89  3.000
 LKH  H10  CAG  CAR  120.59  3.000
 LKH  CAM  CAG  CAR  119.51  3.000
 LKH  H11  CAM  CAG  118.77  3.000
 LKH  H11  CAM  CAV  120.83  3.000
 LKH  CAG  CAM  CAV  120.40  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
 LKH  CONST_01  CAK  CAI  CAS  CAH     0.00   0.0  0
 LKH  CONST_02  CAK  CAU  CAJ  CAH     0.00   0.0  0
 LKH  CONST_03  CAI  CAS  CAH  CAJ     0.00   0.0  0
 LKH  CONST_04  CAI  CAK  CAU  CAJ     0.00   0.0  0
 LKH  CONST_05  CAS  CAI  CAK  CAU     0.00   0.0  0
 LKH  CONST_06  CAS  CAH  CAJ  CAU     0.00   0.0  0
 LKH  CONST_07  CAR  CAF  CAL  CAV     0.00   0.0  0
 LKH  CONST_08  CAR  CAG  CAM  CAV     0.00   0.0  0
 LKH  CONST_09  CAG  CAR  CAF  CAL     0.00   0.0  0
 LKH  CONST_10  CAG  CAM  CAV  CAL     0.00   0.0  0
 LKH  CONST_11  CAM  CAV  CAL  CAF     0.00   0.0  0
 LKH  CONST_12  CAM  CAG  CAR  CAF     0.00   0.0  0
 LKH  CONST_13  CAF  CAL  CAV  CAW   180.00   0.0  0
 LKH  CONST_14  CAG  CAM  CAV  CAW   180.00   0.0  0
 LKH  CONST_15  NAO  NAP  CAW  NAX     0.00   0.0  0
 LKH  CONST_16  NAP  NAO  CAT  NAX     0.00   0.0  0
 LKH  CONST_17  CAW  NAP  NAO  CAT     0.00   0.0  0
 LKH  CONST_18  NAP  CAW  NAX  CAT     0.00   0.0  0
 LKH  CONST_19  CAV  CAW  NAX  CAT   180.00   0.0  0
 LKH  CONST_20  CAV  CAW  NAP  NAO   180.00   0.0  0
 LKH  CONST_21  CAW  NAX  CAT  NAO     0.00   0.0  0
 LKH  CONST_22  CAQ  CAU  CAJ  CAH   180.00   0.0  0
 LKH  CONST_23  CAE  CAS  CAH  CAJ   180.00   0.0  0
 LKH  CONST_24  CAI  CAK  CAU  CAQ   180.00   0.0  0
 LKH  CONST_25  CAE  CAS  CAI  CAK   180.00   0.0  0
 LKH  CONST_26  CLA  CAR  CAF  CAL   180.00   0.0  0
 LKH  CONST_27  CAM  CAG  CAR  CLA   180.00   0.0  0
 LKH  CONST_28  NAP  CAW  NAX  NAN   180.00   0.0  0
 LKH  CONST_29  CAV  CAW  NAX  NAN     0.00   0.0  0
 LKH  CONST_30  NAO  CAT  NAX  NAN   180.00   0.0  0
 LKH  CONST_31  NAP  NAO  CAT  SAC   180.00   0.0  0
 LKH  CONST_32  CAW  NAX  CAT  SAC   180.00   0.0  0
 LKH  CONST_33  H5   CAI  CAS  CAH   180.00   0.0  0
 LKH  CONST_34  H4   CAK  CAU  CAJ   180.00   0.0  0
 LKH  CONST_35  H1   CAH  CAJ  CAU   180.00   0.0  0
 LKH  CONST_36  H2   CAJ  CAU  CAK   180.00   0.0  0
 LKH  CONST_37  H8   CAL  CAV  CAW     0.00   0.0  0
 LKH  CONST_38  H11  CAM  CAV  CAW     0.00   0.0  0
 LKH  CONST_39  H9   CAF  CAL  CAV   180.00   0.0  0
 LKH  CONST_40  H10  CAG  CAM  CAV   180.00   0.0  0
 LKH  CONST_41  H7   NAO  CAT  NAX   180.00   0.0  0
 LKH  CONST_42  SAC  CAT  NAX  NAN     0.00   0.0  0
 LKH  Var_01    CAL  CAV  CAW  NAX  -149.56  30.0  2
 LKH  Var_02    NAN  CAE  CAS  CAH    -3.19  30.0  2
 LKH  Var_03    OAB  CAQ  CAU  CAJ   179.93  30.0  2
 LKH  Var_04    CAW  NAX  NAN  CAE   134.63  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
 LKH  plan-1  NAN  0.020
 LKH  plan-1  NAX  0.020
 LKH  plan-1  CAT  0.020
 LKH  plan-1  SAC  0.020
 LKH  plan-1  NAO  0.020
 LKH  plan-1  NAP  0.020
 LKH  plan-1  CAW  0.020
 LKH  plan-1  CAV  0.020
 LKH  plan-1  H7   0.020
 LKH  plan-2  CAS  0.020
 LKH  plan-2  CAE  0.020
 LKH  plan-2  NAN  0.020
 LKH  plan-2  NAX  0.020
 LKH  plan-2  H6   0.020
 LKH  plan-3  CAH  0.020
 LKH  plan-3  CAJ  0.020
 LKH  plan-3  CAU  0.020
 LKH  plan-3  CAQ  0.020
 LKH  plan-3  CAK  0.020
 LKH  plan-3  CAI  0.020
 LKH  plan-3  CAS  0.020
 LKH  plan-3  CAE  0.020
 LKH  plan-3  H1   0.020
 LKH  plan-3  H2   0.020
 LKH  plan-3  H4   0.020
 LKH  plan-3  H5   0.020
 LKH  plan-4  CAW  0.020
 LKH  plan-4  CAV  0.020
 LKH  plan-4  CAL  0.020
 LKH  plan-4  CAF  0.020
 LKH  plan-4  CAR  0.020
 LKH  plan-4  CLA  0.020
 LKH  plan-4  CAG  0.020
 LKH  plan-4  CAM  0.020
 LKH  plan-4  H8   0.020
 LKH  plan-4  H9   0.020
 LKH  plan-4  H10  0.020
 LKH  plan-4  H11  0.020
 LKH  plan-5  CAU  0.020
 LKH  plan-5  CAQ  0.020
 LKH  plan-5  OAB  0.020
 LKH  plan-5  OAA  0.020

