# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 00:16:30 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)[C@H]2CNC(S2)=Nc3cccc(c3)C(=O)N[C@H]4CC[C@](C)(O)CC4
#
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
 912  912  (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide  ligand  63  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_912
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
 912  CAS  C   CH2   0  -0.477   7.1935  -0.8617   1.0200
 912  CAT  C   CH2   0  -0.446   8.6701  -0.7447   0.6598
 912  CAU  C   CT    0   0.236   8.9566  -1.1136  -0.7964
 912  CAW  C   CH3   0  -0.686   8.7502  -2.6069  -1.0428
 912  OAV  O   OH1   0  -0.683  10.3215  -0.7842  -1.0186
 912  CAX  C   CH2   0  -0.462   8.0605  -0.2713  -1.7124
 912  CAY  C   CH2   0  -0.446   6.5794  -0.3899  -1.3708
 912  CAR  C   CH1   0  -0.034   6.3284  -0.0171   0.0903
 912  NAQ  N   NH1   0  -0.669   4.9331  -0.1689   0.4569
 912  CAP  C   C     0   0.539   3.9887   0.7398   0.1727
 912  OAZ  O   O     0  -0.495   4.2390   1.8120  -0.3651
 912  CAO  C   CR6   0  -0.024   2.5878   0.3866   0.5706
 912  CBA  C   CR16  0  -0.333   1.6917   1.4318   0.7679
 912  CAN  C   CR16  0  -0.321   2.1518  -0.9296   0.7164
 912  CAM  C   CR16  0  -0.237   0.8378  -1.1807   1.0788
 912  CAL  C   CR16  0  -0.275  -0.0489  -0.1376   1.2923
 912  CAK  C   CR6   0   0.215   0.3674   1.1874   1.1276
 912  NAJ  N   N     0  -0.474  -0.4861   2.2598   1.3642
 912  CAI  C   C     0   0.323  -1.5398   2.4067   0.6663
 912  SBB  S   S2    0   0.073  -1.9540   1.4601  -0.7876
 912  NAH  N   NH1   0  -0.600  -2.4867   3.3308   0.8944
 912  CAG  C   CH2   0  -0.240  -3.4659   3.5495  -0.1403
 912  CAF  C   CH1   0  -0.590  -3.6130   2.2206  -0.8703
 912  CAE  C   C     0   0.604  -4.5887   1.2664  -0.2034
 912  OBC  O   O     0  -0.442  -4.8801   1.3409   0.9720
 912  NAD  N   NH1   0  -0.737  -5.0764   0.3141  -1.0299
 912  CAC  C   CR6   0   0.351  -5.9361  -0.7058  -0.5774
 912  CAB  C   CR6   0  -0.066  -5.4502  -1.7342   0.2266
 912  CLA  CL  CL    0  -0.106  -3.7720  -1.7755   0.6381
 912  CBH  C   CR16  0  -0.251  -6.2810  -2.7426   0.6858
 912  CBG  C   CR16  0  -0.244  -7.6181  -2.7242   0.3220
 912  CBF  C   CR16  0  -0.311  -8.1113  -1.7131  -0.4881
 912  CBD  C   CR6   0   0.075  -7.2849  -0.6898  -0.9423
 912  CBE  C   CH3   0  -0.723  -7.8219   0.4066  -1.8125
 912  H1   H   HCH2  0   0.229   6.8741  -1.9085   0.9678
 912  H2   H   HCH2  0   0.253   7.0432  -0.5434   2.0542
 912  H3   H   HCH2  0   0.230   8.9981   0.2869   0.8273
 912  H4   H   HCH2  0   0.238   9.2628  -1.3752   1.3280
 912  H5   H   HCH3  0   0.229   7.7275  -2.9287  -0.8473
 912  H6   H   HCH3  0   0.230   8.9709  -2.8598  -2.0830
 912  H7   H   HCH3  0   0.234   9.4100  -3.1972  -0.4046
 912  H8   H   HOH1  0   0.440  10.5407  -1.0139  -1.9280
 912  H9   H   HCH2  0   0.228   8.3663   0.7770  -1.6227
 912  H10  H   HCH2  0   0.232   8.2251  -0.5572  -2.7563
 912  H11  H   HCH2  0   0.245   5.9982   0.2638  -2.0240
 912  H12  H   HCH2  0   0.222   6.2201  -1.4082  -1.5482
 912  H13  H   HCH1  0   0.237   6.6006   1.0341   0.2306
 912  H14  H   HNH1  0   0.405   4.6730  -1.0146   0.9379
 912  H15  H   HCR6  0   0.251   2.0195   2.4559   0.6449
 912  H16  H   HCR6  0   0.255   2.8117  -1.7683   0.5345
 912  H17  H   HCR6  0   0.263   0.5001  -2.2021   1.1962
 912  H18  H   HCR6  0   0.255  -1.0675  -0.3453   1.5949
 912  H19  H   HNH1  0   0.407  -2.3195   4.0336   1.5976
 912  H20  H   HCH2  0   0.277  -4.4121   3.8681   0.2945
 912  H21  H   HCH1  0   0.341  -3.8672   2.3808  -1.9185
 912  H22  H   HNH1  0   0.415  -4.8612   0.3554  -2.0151
 912  H23  H   HCR6  0   0.281  -5.8880  -3.5325   1.3109
 912  H24  H   HCR6  0   0.269  -8.2767  -3.5070   0.6737
 912  H25  H   HCR6  0   0.260  -9.1577  -1.7108  -0.7659
 912  H26  H   HCH3  0   0.255  -7.4552   0.3185  -2.8372
 912  H27  H   HCH3  0   0.255  -8.9090   0.3708  -1.8510
 912  H28  H   HCH3  0   0.252  -7.5275   1.3914  -1.4497
 912  H29  H   HCH2  0   0.269  -3.1410   4.3184  -0.8467

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
 912  CAS  CAT  single    1.524  0.020  1.524
 912  CAS  CAR  single    1.525  0.020  1.525
 912  CAT  CAU  single    1.529  0.020  1.529
 912  CAU  CAW  single    1.527  0.020  1.527
 912  CAU  OAV  single    1.422  0.020  1.422
 912  CAU  CAX  single    1.533  0.020  1.533
 912  CAX  CAY  single    1.525  0.020  1.525
 912  CAY  CAR  single    1.529  0.020  1.529
 912  CAR  NAQ  single    1.451  0.020  1.451
 912  NAQ  CAP  single    1.341  0.020  1.341
 912  CAP  OAZ  double    1.225  0.020  1.225
 912  CAP  CAO  single    1.498  0.020  1.498
 912  CAO  CBA  aromatic  1.391  0.020  1.391
 912  CAO  CAN  aromatic  1.394  0.020  1.394
 912  CBA  CAK  aromatic  1.394  0.020  1.394
 912  CAN  CAM  aromatic  1.386  0.020  1.386
 912  CAM  CAL  aromatic  1.386  0.020  1.386
 912  CAL  CAK  aromatic  1.399  0.020  1.399
 912  CAK  NAJ  single    1.391  0.020  1.391
 912  NAJ  CAI  double    1.272  0.020  1.272
 912  CAI  SBB  single    1.784  0.020  1.784
 912  CAI  NAH  single    1.343  0.020  1.343
 912  SBB  CAF  single    1.827  0.020  1.827
 912  NAH  CAG  single    1.441  0.020  1.441
 912  CAG  CAF  single    1.523  0.020  1.523
 912  CAF  CAE  single    1.519  0.020  1.519
 912  CAE  OBC  double    1.213  0.020  1.213
 912  CAE  NAD  single    1.352  0.020  1.352
 912  NAD  CAC  single    1.409  0.020  1.409
 912  CAC  CAB  aromatic  1.393  0.020  1.393
 912  CAC  CBD  aromatic  1.397  0.020  1.397
 912  CAB  CLA  single    1.728  0.020  1.728
 912  CAB  CBH  aromatic  1.385  0.020  1.385
 912  CBH  CBG  aromatic  1.386  0.020  1.386
 912  CBG  CBF  aromatic  1.386  0.020  1.386
 912  CBF  CBD  aromatic  1.392  0.020  1.392
 912  CBD  CBE  single    1.499  0.020  1.499
 912  CAS  H1   single    0.970  0.020  1.090
 912  CAS  H2   single    0.970  0.020  1.090
 912  CAT  H3   single    0.970  0.020  1.090
 912  CAT  H4   single    0.970  0.020  1.090
 912  CAW  H5   single    0.970  0.020  1.090
 912  CAW  H6   single    0.970  0.020  1.090
 912  CAW  H7   single    0.970  0.020  1.090
 912  OAV  H8   single    0.850  0.020  0.980
 912  CAX  H9   single    0.970  0.020  1.090
 912  CAX  H10  single    0.970  0.020  1.090
 912  CAY  H11  single    0.970  0.020  1.090
 912  CAY  H12  single    0.970  0.020  1.090
 912  CAR  H13  single    0.970  0.020  1.090
 912  NAQ  H14  single    0.860  0.020  1.020
 912  CBA  H15  single    0.930  0.020  1.080
 912  CAN  H16  single    0.930  0.020  1.080
 912  CAM  H17  single    0.930  0.020  1.080
 912  CAL  H18  single    0.930  0.020  1.080
 912  NAH  H19  single    0.890  0.020  1.040
 912  CAG  H20  single    0.970  0.020  1.090
 912  CAF  H21  single    0.970  0.020  1.090
 912  NAD  H22  single    0.860  0.020  1.020
 912  CBH  H23  single    0.930  0.020  1.080
 912  CBG  H24  single    0.930  0.020  1.080
 912  CBF  H25  single    0.930  0.020  1.080
 912  CBE  H26  single    0.970  0.020  1.090
 912  CBE  H27  single    0.970  0.020  1.090
 912  CBE  H28  single    0.970  0.020  1.090
 912  CAG  H29  single    0.970  0.020  1.090

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
 912  H2   CAS  H1   106.46  3.000
 912  H2   CAS  CAR  109.73  3.000
 912  H1   CAS  CAR  109.55  3.000
 912  H2   CAS  CAT  109.55  3.000
 912  H1   CAS  CAT  110.15  3.000
 912  CAR  CAS  CAT  111.28  3.000
 912  H4   CAT  H3   106.70  3.000
 912  H4   CAT  CAU  109.96  3.000
 912  H3   CAT  CAU  108.46  3.000
 912  H4   CAT  CAS  109.66  3.000
 912  H3   CAT  CAS  109.04  3.000
 912  CAU  CAT  CAS  112.82  3.000
 912  CAX  CAU  OAV  109.91  3.000
 912  CAX  CAU  CAW  111.20  3.000
 912  OAV  CAU  CAW  109.33  3.000
 912  CAX  CAU  CAT  109.08  3.000
 912  OAV  CAU  CAT  105.83  3.000
 912  CAW  CAU  CAT  111.35  3.000
 912  H7   CAW  H6   108.02  3.000
 912  H7   CAW  H5   107.61  3.000
 912  H6   CAW  H5   106.97  3.000
 912  H7   CAW  CAU  110.66  3.000
 912  H6   CAW  CAU  110.64  3.000
 912  H5   CAW  CAU  112.74  3.000
 912  H8   OAV  CAU  108.11  3.000
 912  H10  CAX  H9   106.62  3.000
 912  H10  CAX  CAY  109.84  3.000
 912  H9   CAX  CAY  109.10  3.000
 912  H10  CAX  CAU  109.77  3.000
 912  H9   CAX  CAU  108.28  3.000
 912  CAY  CAX  CAU  113.03  3.000
 912  H12  CAY  H11  106.58  3.000
 912  H12  CAY  CAR  109.15  3.000
 912  H11  CAY  CAR  109.79  3.000
 912  H12  CAY  CAX  110.79  3.000
 912  H11  CAY  CAX  109.67  3.000
 912  CAR  CAY  CAX  110.78  3.000
 912  H13  CAR  NAQ  107.89  3.000
 912  H13  CAR  CAY  108.40  3.000
 912  NAQ  CAR  CAY  111.96  3.000
 912  H13  CAR  CAS  108.21  3.000
 912  NAQ  CAR  CAS  109.49  3.000
 912  CAY  CAR  CAS  110.76  3.000
 912  H14  NAQ  CAP  119.23  3.000
 912  H14  NAQ  CAR  117.19  3.000
 912  CAP  NAQ  CAR  123.57  3.000
 912  CAO  CAP  OAZ  120.92  3.000
 912  CAO  CAP  NAQ  116.25  3.000
 912  OAZ  CAP  NAQ  122.82  3.000
 912  CAN  CAO  CBA  119.54  3.000
 912  CAN  CAO  CAP  122.87  3.000
 912  CBA  CAO  CAP  117.57  3.000
 912  H15  CBA  CAK  118.88  3.000
 912  H15  CBA  CAO  119.99  3.000
 912  CAK  CBA  CAO  121.13  3.000
 912  H16  CAN  CAM  118.78  3.000
 912  H16  CAN  CAO  121.54  3.000
 912  CAM  CAN  CAO  119.66  3.000
 912  H17  CAM  CAL  119.61  3.000
 912  H17  CAM  CAN  119.68  3.000
 912  CAL  CAM  CAN  120.70  3.000
 912  H18  CAL  CAK  119.65  3.000
 912  H18  CAL  CAM  120.04  3.000
 912  CAK  CAL  CAM  120.30  3.000
 912  NAJ  CAK  CAL  121.85  3.000
 912  NAJ  CAK  CBA  119.46  3.000
 912  CAL  CAK  CBA  118.64  3.000
 912  CAI  NAJ  CAK  120.26  3.000
 912  NAH  CAI  SBB  109.87  3.000
 912  NAH  CAI  NAJ  124.78  3.000
 912  SBB  CAI  NAJ  125.32  3.000
 912  CAF  SBB  CAI   91.54  3.000
 912  H19  NAH  CAG  120.51  3.000
 912  H19  NAH  CAI  118.77  3.000
 912  CAG  NAH  CAI  117.50  3.000
 912  H29  CAG  H20  108.08  3.000
 912  H29  CAG  CAF  109.42  3.000
 912  H20  CAG  CAF  111.27  3.000
 912  H29  CAG  NAH  111.63  3.000
 912  H20  CAG  NAH  110.37  3.000
 912  CAF  CAG  NAH  106.10  3.000
 912  H21  CAF  CAE  111.38  3.000
 912  H21  CAF  CAG  110.80  3.000
 912  CAE  CAF  CAG  113.55  3.000
 912  H21  CAF  SBB  108.44  3.000
 912  CAE  CAF  SBB  107.57  3.000
 912  CAG  CAF  SBB  104.70  3.000
 912  NAD  CAE  OBC  123.29  3.000
 912  NAD  CAE  CAF  113.94  3.000
 912  OBC  CAE  CAF  122.75  3.000
 912  H22  NAD  CAC  118.25  3.000
 912  H22  NAD  CAE  119.41  3.000
 912  CAC  NAD  CAE  122.26  3.000
 912  CBD  CAC  CAB  119.73  3.000
 912  CBD  CAC  NAD  119.80  3.000
 912  CAB  CAC  NAD  120.47  3.000
 912  CBH  CAB  CLA  119.09  3.000
 912  CBH  CAB  CAC  121.31  3.000
 912  CLA  CAB  CAC  119.59  3.000
 912  H23  CBH  CBG  120.81  3.000
 912  H23  CBH  CAB  120.36  3.000
 912  CBG  CBH  CAB  118.82  3.000
 912  H24  CBG  CBF  120.08  3.000
 912  H24  CBG  CBH  119.50  3.000
 912  CBF  CBG  CBH  120.42  3.000
 912  H25  CBF  CBD  119.26  3.000
 912  H25  CBF  CBG  119.69  3.000
 912  CBD  CBF  CBG  121.05  3.000
 912  CBE  CBD  CBF  120.96  3.000
 912  CBE  CBD  CAC  120.37  3.000
 912  CBF  CBD  CAC  118.66  3.000
 912  H28  CBE  H27  108.13  3.000
 912  H28  CBE  H26  107.13  3.000
 912  H27  CBE  H26  107.43  3.000
 912  H28  CBE  CBD  111.77  3.000
 912  H27  CBE  CBD  110.75  3.000
 912  H26  CBE  CBD  111.43  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
 912  CONST_01  CAL  CAK  CBA  CAO    0.00   0.0  0
 912  CONST_02  CAL  CAM  CAN  CAO    0.00   0.0  0
 912  CONST_03  CAM  CAN  CAO  CBA    0.00   0.0  0
 912  CONST_04  CAM  CAL  CAK  CBA    0.00   0.0  0
 912  CONST_05  CAK  CBA  CAO  CAN    0.00   0.0  0
 912  CONST_06  CAK  CAL  CAM  CAN    0.00   0.0  0
 912  CONST_07  CBG  CBH  CAB  CAC    0.00   0.0  0
 912  CONST_08  CBG  CBF  CBD  CAC    0.00   0.0  0
 912  CONST_09  CBF  CBD  CAC  CAB    0.00   0.0  0
 912  CONST_10  CBF  CBG  CBH  CAB    0.00   0.0  0
 912  CONST_11  CBD  CAC  CAB  CBH    0.00   0.0  0
 912  CONST_12  CBD  CBF  CBG  CBH    0.00   0.0  0
 912  CONST_13  CAG  NAH  CAI  SBB    0.00   0.0  0
 912  CONST_14  CAK  CBA  CAO  CAP  180.00   0.0  0
 912  CONST_15  CAM  CAN  CAO  CAP  180.00   0.0  0
 912  CONST_16  NAJ  CAK  CBA  CAO  180.00   0.0  0
 912  CONST_17  NAJ  CAK  CAL  CAM  180.00   0.0  0
 912  CONST_18  CBH  CAB  CAC  NAD  180.00   0.0  0
 912  CONST_19  CBF  CBD  CAC  NAD  180.00   0.0  0
 912  CONST_20  CBE  CBD  CAC  CAB  180.00   0.0  0
 912  CONST_21  CBD  CAC  CAB  CLA  180.00   0.0  0
 912  CONST_22  CBG  CBH  CAB  CLA  180.00   0.0  0
 912  CONST_23  CBE  CBD  CBF  CBG  180.00   0.0  0
 912  CONST_24  SBB  CAI  NAJ  CAK    0.00   0.0  0
 912  CONST_25  NAH  CAI  NAJ  CAK  180.00   0.0  0
 912  CONST_26  CAG  NAH  CAI  NAJ  180.00   0.0  0
 912  CONST_27  H17  CAM  CAN  CAO  180.00   0.0  0
 912  CONST_28  H16  CAN  CAO  CBA  180.00   0.0  0
 912  CONST_29  H18  CAL  CAK  CBA  180.00   0.0  0
 912  CONST_30  H15  CBA  CAO  CAN  180.00   0.0  0
 912  CONST_31  H23  CBH  CAB  CAC  180.00   0.0  0
 912  CONST_32  H25  CBF  CBD  CAC  180.00   0.0  0
 912  CONST_33  H24  CBG  CBH  CAB  180.00   0.0  0
 912  CONST_34  H19  NAH  CAI  SBB  180.00   0.0  0
 912  CONST_35  CAO  CAP  NAQ  CAR  180.00   0.0  0
 912  CONST_36  CAC  NAD  CAE  CAF  180.00   0.0  0
 912  CONST_40  OAZ  CAP  NAQ  CAR    0.00   0.0  0
 912  CONST_41  CAC  NAD  CAE  OBC    0.00   0.0  0
 912  CONST_42  H14  NAQ  CAP  CAO    0.00   0.0  0
 912  Var_01    CAR  CAS  CAT  CAU  -55.91  30.0  1
 912  Var_02    CAR  CAY  CAX  CAU   56.11  30.0  1
 912  Var_03    CAF  CAG  NAH  CAI   29.50  30.0  1
 912  Var_04    CBA  CAO  CAP  NAQ  156.33  30.0  2
 912  Var_05    H26  CBE  CBD  CAC   70.75  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 912  chir_01  CAU  CAT  OAV  CAX  positiv
 912  chir_02  CAR  NAQ  CAY  CAS  positiv
 912  chir_03  CAF  SBB  CAG  CAE  positiv

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
 912  plan-1  CAP  0.020
 912  plan-1  CAO  0.020
 912  plan-1  CBA  0.020
 912  plan-1  CAN  0.020
 912  plan-1  CAM  0.020
 912  plan-1  CAL  0.020
 912  plan-1  CAK  0.020
 912  plan-1  NAJ  0.020
 912  plan-1  H15  0.020
 912  plan-1  H16  0.020
 912  plan-1  H17  0.020
 912  plan-1  H18  0.020
 912  plan-2  NAD  0.020
 912  plan-2  CAC  0.020
 912  plan-2  CAB  0.020
 912  plan-2  CLA  0.020
 912  plan-2  CBH  0.020
 912  plan-2  CBG  0.020
 912  plan-2  CBF  0.020
 912  plan-2  CBD  0.020
 912  plan-2  CBE  0.020
 912  plan-2  H23  0.020
 912  plan-2  H24  0.020
 912  plan-2  H25  0.020
 912  plan-3  CAR  0.020
 912  plan-3  NAQ  0.020
 912  plan-3  CAP  0.020
 912  plan-3  OAZ  0.020
 912  plan-3  CAO  0.020
 912  plan-3  H14  0.020
 912  plan-4  CAF  0.020
 912  plan-4  CAE  0.020
 912  plan-4  OBC  0.020
 912  plan-4  NAD  0.020
 912  plan-4  CAC  0.020
 912  plan-4  H22  0.020
 912  plan-5  CAK  0.020
 912  plan-5  NAJ  0.020
 912  plan-5  CAI  0.020
 912  plan-5  SBB  0.020
 912  plan-5  NAH  0.020
 912  plan-5  CAG  0.020
 912  plan-5  H19  0.020

