# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:17:32 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NCC(C)(C)CN)nc2
#
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
 91E  91E  2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide  ligand  58  32  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_91E
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
 91E  CBC  C   CH3   0  -0.726    6.4588  -0.9580  -2.5646
 91E  CBB  C   CR6   0   0.072    7.0635  -0.1222  -1.4764
 91E  CBD  C   CR16  0  -0.309    8.3858   0.3036  -1.5515
 91E  CBE  C   CR16  0  -0.246    8.9415   1.0912  -0.5549
 91E  CBF  C   CR16  0  -0.249    8.1893   1.4580   0.5495
 91E  CAB  C   CR6   0  -0.070    6.8773   1.0226   0.6396
 91E  CL1  CL  CL    0  -0.112    5.9507   1.4347   2.0387
 91E  CAC  C   CR6   0   0.356    6.3031   0.2430  -0.3618
 91E  NAD  N   NH1   0  -0.767    4.9696  -0.1961  -0.2495
 91E  CAE  C   C     0   0.535    3.9178   0.6536  -0.3771
 91E  OBA  O   O     0  -0.455    4.0595   1.8374  -0.6300
 91E  CAF  C   CR5   0  -0.411    2.5837   0.0743  -0.1897
 91E  SAZ  S   S2    0   0.203    2.2371  -1.5308   0.3822
 91E  CAG  C   CR15  0   0.079    1.4090   0.7209  -0.4218
 91E  NAH  N   N     0  -0.449    0.2700   0.0265  -0.1908
 91E  CAI  C   CR5   0   0.346    0.5373  -1.1763   0.2314
 91E  NAJ  N   NH1   0  -0.767   -0.3597  -2.1289   0.5574
 91E  CAK  C   CR6   0   0.387   -1.7519  -2.0533   0.5960
 91E  CAY  C   CR16  0  -0.343   -2.4828  -0.9014   0.3188
 91E  CAL  C   CR16  0  -0.345   -2.4285  -3.2264   0.9458
 91E  CAM  C   CR16  0  -0.232   -3.8074  -3.2407   1.0212
 91E  CAN  C   CR16  0  -0.317   -4.5402  -2.0891   0.7667
 91E  CAO  C   CR6   0  -0.011   -3.8711  -0.9196   0.4241
 91E  CAP  C   C     0   0.524   -4.6047   0.3494   0.1113
 91E  OAX  O   O     0  -0.489   -4.1671   1.1456  -0.7081
 91E  NAQ  N   NH1   0  -0.644   -5.7447   0.5346   0.7968
 91E  CAR  C   CH2   0  -0.264   -6.6427   1.6500   0.6061
 91E  CAS  C   CT    0  -0.096   -7.9001   1.3125  -0.2137
 91E  CAV  C   CH3   0  -0.658   -7.5103   0.8851  -1.6272
 91E  CAW  C   CH3   0  -0.651   -8.6861   0.1962   0.4706
 91E  CAT  C   CH2   0  -0.255   -8.7383   2.5985  -0.2580
 91E  NAU  N   NH2   0  -0.799   -9.9695   2.4429  -1.0151
 91E  H1   H   HCH3  0   0.253    6.2019  -1.9580  -2.2104
 91E  H2   H   HCH3  0   0.254    5.5431  -0.5090  -2.9510
 91E  H3   H   HCH3  0   0.256    7.1543  -1.0721  -3.3938
 91E  H4   H   HCR6  0   0.260    8.9836   0.0211  -2.4087
 91E  H5   H   HCR6  0   0.269    9.9686   1.4211  -0.6344
 91E  H6   H   HCR6  0   0.281    8.6177   2.0659   1.3343
 91E  H7   H   HNH1  0   0.409    4.8166  -1.1922  -0.1918
 91E  H8   H   HCR5  0   0.288    1.3447   1.7383  -0.7811
 91E  H9   H   HNH1  0   0.429    0.0201  -3.0212   0.8359
 91E  H10  H   HCR6  0   0.294   -1.9801   0.0081   0.0315
 91E  H11  H   HCR6  0   0.280   -1.8690  -4.1299   1.1575
 91E  H12  H   HCR6  0   0.270   -4.3157  -4.1600   1.2788
 91E  H13  H   HCR6  0   0.259   -5.6212  -2.1283   0.8099
 91E  H14  H   HNH1  0   0.405   -5.9598  -0.1056   1.5427
 91E  H15  H   HCH2  0   0.247   -6.9421   2.0079   1.5946
 91E  H16  H   HCH2  0   0.248   -6.0904   2.4593   0.1262
 91E  H17  H   HCH3  0   0.229   -6.8824  -0.0072  -1.6153
 91E  H18  H   HCH3  0   0.230   -8.3927   0.6402  -2.2206
 91E  H19  H   HCH3  0   0.222   -6.9595   1.6716  -2.1477
 91E  H20  H   HCH3  0   0.219   -8.9622   0.4735   1.4909
 91E  H21  H   HCH3  0   0.235   -9.6044  -0.0202  -0.0740
 91E  H22  H   HCH3  0   0.218   -8.1087  -0.7295   0.5204
 91E  H23  H   HCH2  0   0.219   -9.0086   2.8689   0.7672
 91E  H24  H   HCH2  0   0.198   -8.1028   3.4148  -0.6352
 91E  H25  H   HNH2  0   0.348  -10.5672   3.2408  -0.8443
 91E  H26  H   HNH2  0   0.343   -9.7681   2.4654  -2.0065

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
 91E  OAX  CAP  double    1.223  0.020  1.223
 91E  CAT  NAU  single    1.454  0.020  1.454
 91E  CAT  CAS  single    1.536  0.020  1.536
 91E  CAR  CAS  single    1.539  0.020  1.539
 91E  CAR  NAQ  single    1.445  0.020  1.445
 91E  CAS  CAW  single    1.527  0.020  1.527
 91E  CAS  CAV  single    1.527  0.020  1.527
 91E  CAP  NAQ  single    1.343  0.020  1.343
 91E  CAP  CAO  single    1.499  0.020  1.499
 91E  CAY  CAO  aromatic  1.392  0.020  1.392
 91E  CAY  CAK  aromatic  1.392  0.020  1.392
 91E  CAO  CAN  aromatic  1.390  0.020  1.390
 91E  NAJ  CAK  single    1.395  0.020  1.395
 91E  NAJ  CAI  single    1.348  0.020  1.348
 91E  CAK  CAL  aromatic  1.399  0.020  1.399
 91E  NAH  CAI  aromatic  1.302  0.020  1.302
 91E  NAH  CAG  aromatic  1.354  0.020  1.354
 91E  CAI  SAZ  aromatic  1.743  0.020  1.743
 91E  CAN  CAM  aromatic  1.388  0.020  1.388
 91E  CAG  CAF  aromatic  1.361  0.020  1.361
 91E  CAL  CAM  aromatic  1.381  0.020  1.381
 91E  SAZ  CAF  aromatic  1.739  0.020  1.739
 91E  CAF  CAE  single    1.466  0.020  1.466
 91E  NAD  CAE  single    1.358  0.020  1.358
 91E  NAD  CAC  single    1.408  0.020  1.408
 91E  CAE  OBA  double    1.219  0.020  1.219
 91E  CL1  CAB  single    1.728  0.020  1.728
 91E  CAC  CAB  aromatic  1.393  0.020  1.393
 91E  CAC  CBB  aromatic  1.398  0.020  1.398
 91E  CAB  CBF  aromatic  1.385  0.020  1.385
 91E  CBC  CBB  single    1.500  0.020  1.500
 91E  CBB  CBD  aromatic  1.391  0.020  1.391
 91E  CBF  CBE  aromatic  1.386  0.020  1.386
 91E  CBD  CBE  aromatic  1.386  0.020  1.386
 91E  CBC  H1   single    0.970  0.020  1.090
 91E  CBC  H2   single    0.970  0.020  1.090
 91E  CBC  H3   single    0.970  0.020  1.090
 91E  CBD  H4   single    0.930  0.020  1.080
 91E  CBE  H5   single    0.930  0.020  1.080
 91E  CBF  H6   single    0.930  0.020  1.080
 91E  NAD  H7   single    0.860  0.020  1.020
 91E  CAG  H8   single    0.930  0.020  1.080
 91E  NAJ  H9   single    0.860  0.020  1.020
 91E  CAY  H10  single    0.930  0.020  1.080
 91E  CAL  H11  single    0.930  0.020  1.080
 91E  CAM  H12  single    0.930  0.020  1.080
 91E  CAN  H13  single    0.930  0.020  1.080
 91E  NAQ  H14  single    0.860  0.020  1.020
 91E  CAR  H15  single    0.970  0.020  1.090
 91E  CAR  H16  single    0.970  0.020  1.090
 91E  CAV  H17  single    0.970  0.020  1.090
 91E  CAV  H18  single    0.970  0.020  1.090
 91E  CAV  H19  single    0.970  0.020  1.090
 91E  CAW  H20  single    0.970  0.020  1.090
 91E  CAW  H21  single    0.970  0.020  1.090
 91E  CAW  H22  single    0.970  0.020  1.090
 91E  CAT  H23  single    0.970  0.020  1.090
 91E  CAT  H24  single    0.970  0.020  1.090
 91E  NAU  H25  single    0.890  0.020  1.040
 91E  NAU  H26  single    0.890  0.020  1.040

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
 91E  H3   CBC  H2   108.05  3.000
 91E  H3   CBC  H1   107.55  3.000
 91E  H2   CBC  H1   107.14  3.000
 91E  H3   CBC  CBB  110.71  3.000
 91E  H2   CBC  CBB  111.48  3.000
 91E  H1   CBC  CBB  111.72  3.000
 91E  CAC  CBB  CBD  118.69  3.000
 91E  CBD  CBB  CBC  120.98  3.000
 91E  CAC  CBB  CBC  120.32  3.000
 91E  H4   CBD  CBE  119.75  3.000
 91E  H4   CBD  CBB  119.19  3.000
 91E  CBE  CBD  CBB  121.06  3.000
 91E  H5   CBE  CBF  119.56  3.000
 91E  H5   CBE  CBD  120.06  3.000
 91E  CBF  CBE  CBD  120.38  3.000
 91E  H6   CBF  CAB  120.32  3.000
 91E  H6   CBF  CBE  120.81  3.000
 91E  CAB  CBF  CBE  118.87  3.000
 91E  CAC  CAB  CL1  119.64  3.000
 91E  CAC  CAB  CBF  121.30  3.000
 91E  CL1  CAB  CBF  119.05  3.000
 91E  NAD  CAC  CAB  120.49  3.000
 91E  CAB  CAC  CBB  119.69  3.000
 91E  NAD  CAC  CBB  119.82  3.000
 91E  H7   NAD  CAE  120.36  3.000
 91E  H7   NAD  CAC  117.11  3.000
 91E  CAE  NAD  CAC  122.05  3.000
 91E  CAF  CAE  OBA  121.07  3.000
 91E  OBA  CAE  NAD  122.49  3.000
 91E  CAF  CAE  NAD  116.45  3.000
 91E  CAG  CAF  SAZ  108.82  3.000
 91E  SAZ  CAF  CAE  126.02  3.000
 91E  CAG  CAF  CAE  125.16  3.000
 91E  CAI  SAZ  CAF   88.75  3.000
 91E  H8   CAG  NAH  119.31  3.000
 91E  H8   CAG  CAF  123.73  3.000
 91E  NAH  CAG  CAF  116.96  3.000
 91E  CAI  NAH  CAG  110.88  3.000
 91E  NAJ  CAI  NAH  126.46  3.000
 91E  NAH  CAI  SAZ  114.58  3.000
 91E  NAJ  CAI  SAZ  118.96  3.000
 91E  H9   NAJ  CAK  114.59  3.000
 91E  H9   NAJ  CAI  116.17  3.000
 91E  CAK  NAJ  CAI  129.23  3.000
 91E  CAL  CAK  CAY  119.33  3.000
 91E  CAL  CAK  NAJ  116.38  3.000
 91E  CAY  CAK  NAJ  124.29  3.000
 91E  H10  CAY  CAO  119.74  3.000
 91E  H10  CAY  CAK  120.42  3.000
 91E  CAO  CAY  CAK  119.84  3.000
 91E  H11  CAL  CAM  119.76  3.000
 91E  H11  CAL  CAK  119.89  3.000
 91E  CAM  CAL  CAK  120.35  3.000
 91E  H12  CAM  CAN  120.04  3.000
 91E  H12  CAM  CAL  119.41  3.000
 91E  CAN  CAM  CAL  120.56  3.000
 91E  H13  CAN  CAO  121.39  3.000
 91E  H13  CAN  CAM  119.32  3.000
 91E  CAO  CAN  CAM  119.26  3.000
 91E  CAP  CAO  CAN  121.88  3.000
 91E  CAN  CAO  CAY  120.63  3.000
 91E  CAP  CAO  CAY  117.46  3.000
 91E  NAQ  CAP  OAX  123.76  3.000
 91E  NAQ  CAP  CAO  115.19  3.000
 91E  OAX  CAP  CAO  121.04  3.000
 91E  H14  NAQ  CAR  117.15  3.000
 91E  H14  NAQ  CAP  118.17  3.000
 91E  CAR  NAQ  CAP  124.52  3.000
 91E  H16  CAR  H15  107.07  3.000
 91E  H16  CAR  CAS  110.01  3.000
 91E  H15  CAR  CAS  109.25  3.000
 91E  H16  CAR  NAQ  108.44  3.000
 91E  H15  CAR  NAQ  107.68  3.000
 91E  CAS  CAR  NAQ  114.14  3.000
 91E  CAT  CAS  CAW  110.13  3.000
 91E  CAW  CAS  CAV  109.97  3.000
 91E  CAT  CAS  CAV  110.30  3.000
 91E  CAV  CAS  CAR  110.23  3.000
 91E  CAW  CAS  CAR  110.02  3.000
 91E  CAT  CAS  CAR  106.13  3.000
 91E  H19  CAV  H18  108.08  3.000
 91E  H19  CAV  H17  107.70  3.000
 91E  H18  CAV  H17  106.72  3.000
 91E  H19  CAV  CAS  111.61  3.000
 91E  H18  CAV  CAS  111.08  3.000
 91E  H17  CAV  CAS  111.44  3.000
 91E  H22  CAW  H21  107.47  3.000
 91E  H22  CAW  H20  107.82  3.000
 91E  H21  CAW  H20  107.71  3.000
 91E  H22  CAW  CAS  111.59  3.000
 91E  H21  CAW  CAS  110.80  3.000
 91E  H20  CAW  CAS  111.28  3.000
 91E  H24  CAT  H23  106.28  3.000
 91E  H24  CAT  NAU  112.94  3.000
 91E  H23  CAT  NAU  107.77  3.000
 91E  H24  CAT  CAS  108.40  3.000
 91E  H23  CAT  CAS  108.34  3.000
 91E  NAU  CAT  CAS  112.81  3.000
 91E  H26  NAU  H25  105.39  3.000
 91E  H26  NAU  CAT  109.84  3.000
 91E  H25  NAU  CAT  109.15  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
 91E  CONST_01  CBF  CAB  CAC  CBB     0.00   0.0  0
 91E  CONST_02  CBF  CBE  CBD  CBB     0.00   0.0  0
 91E  CONST_03  CAB  CAC  CBB  CBD     0.00   0.0  0
 91E  CONST_04  CAB  CBF  CBE  CBD     0.00   0.0  0
 91E  CONST_05  CAC  CAB  CBF  CBE     0.00   0.0  0
 91E  CONST_06  CAC  CBB  CBD  CBE     0.00   0.0  0
 91E  CONST_07  CAI  NAH  CAG  CAF     0.00   0.0  0
 91E  CONST_08  NAH  CAI  SAZ  CAF     0.00   0.0  0
 91E  CONST_09  CAG  NAH  CAI  SAZ     0.00   0.0  0
 91E  CONST_10  NAH  CAG  CAF  SAZ     0.00   0.0  0
 91E  CONST_11  CAI  SAZ  CAF  CAG     0.00   0.0  0
 91E  CONST_12  CAN  CAO  CAY  CAK     0.00   0.0  0
 91E  CONST_13  CAN  CAM  CAL  CAK     0.00   0.0  0
 91E  CONST_14  CAM  CAN  CAO  CAY     0.00   0.0  0
 91E  CONST_15  CAM  CAL  CAK  CAY     0.00   0.0  0
 91E  CONST_16  CAO  CAY  CAK  CAL     0.00   0.0  0
 91E  CONST_17  CAO  CAN  CAM  CAL     0.00   0.0  0
 91E  CONST_18  CAB  CAC  CBB  CBC   180.00   0.0  0
 91E  CONST_19  CBE  CBD  CBB  CBC   180.00   0.0  0
 91E  CONST_20  CL1  CAB  CAC  CBB   180.00   0.0  0
 91E  CONST_21  NAD  CAC  CBB  CBD   180.00   0.0  0
 91E  CONST_22  CL1  CAB  CBF  CBE   180.00   0.0  0
 91E  CONST_23  NAD  CAC  CAB  CBF   180.00   0.0  0
 91E  CONST_24  NAH  CAG  CAF  CAE   180.00   0.0  0
 91E  CONST_25  CAI  SAZ  CAF  CAE   180.00   0.0  0
 91E  CONST_26  NAJ  CAI  SAZ  CAF   180.00   0.0  0
 91E  CONST_27  NAJ  CAI  NAH  CAG   180.00   0.0  0
 91E  CONST_28  CAO  CAY  CAK  NAJ   180.00   0.0  0
 91E  CONST_29  CAM  CAL  CAK  NAJ   180.00   0.0  0
 91E  CONST_30  CAP  CAO  CAY  CAK   180.00   0.0  0
 91E  CONST_31  CAP  CAO  CAN  CAM   180.00   0.0  0
 91E  CONST_32  H5   CBE  CBD  CBB   180.00   0.0  0
 91E  CONST_33  H6   CBF  CBE  CBD   180.00   0.0  0
 91E  CONST_34  H4   CBD  CBE  CBF   180.00   0.0  0
 91E  CONST_35  H8   CAG  CAF  SAZ   180.00   0.0  0
 91E  CONST_36  H12  CAM  CAL  CAK   180.00   0.0  0
 91E  CONST_37  H13  CAN  CAO  CAY   180.00   0.0  0
 91E  CONST_38  H11  CAL  CAK  CAY   180.00   0.0  0
 91E  CONST_39  H10  CAY  CAK  CAL   180.00   0.0  0
 91E  CONST_40  CAF  CAE  NAD  CAC   180.00   0.0  0
 91E  CONST_44  OBA  CAE  NAD  CAC     0.00   0.0  0
 91E  CONST_45  CAR  NAQ  CAP  CAO   180.00   0.0  0
 91E  CONST_46  H14  NAQ  CAP  CAO     0.00   0.0  0
 91E  CONST_47  CAR  NAQ  CAP  OAX     0.00   0.0  0
 91E  Var_01    CAK  NAJ  CAI  SAZ   175.72  30.0  1
 91E  Var_02    CAY  CAK  NAJ  CAI    -1.77  30.0  2
 91E  Var_03    CAG  CAF  CAE  NAD  -172.26  30.0  1
 91E  Var_04    OAX  CAP  CAO  CAY    30.72  30.0  2
 91E  Var_05    H1   CBC  CBB  CBD   114.56  30.0  2
 91E  Var_06    CAS  CAR  NAQ  CAP   102.27  30.0  1
 91E  Var_07    CAT  CAS  CAR  NAQ   177.96  30.0  3
 91E  Var_08    NAU  CAT  CAS  CAR   179.55  30.0  1
 91E  Var_09    H20  CAW  CAS  CAR    57.47  30.0  3
 91E  Var_10    H17  CAV  CAS  CAR    61.02  30.0  3
 91E  Var_11    H25  NAU  CAT  CAS   167.79  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
 91E  plan-1  CAE  0.020
 91E  plan-1  CAF  0.020
 91E  plan-1  SAZ  0.020
 91E  plan-1  CAG  0.020
 91E  plan-1  NAH  0.020
 91E  plan-1  CAI  0.020
 91E  plan-1  NAJ  0.020
 91E  plan-1  H8   0.020
 91E  plan-2  CBC  0.020
 91E  plan-2  CBB  0.020
 91E  plan-2  CBD  0.020
 91E  plan-2  CBE  0.020
 91E  plan-2  CBF  0.020
 91E  plan-2  CAB  0.020
 91E  plan-2  CL1  0.020
 91E  plan-2  CAC  0.020
 91E  plan-2  NAD  0.020
 91E  plan-2  H4   0.020
 91E  plan-2  H5   0.020
 91E  plan-2  H6   0.020
 91E  plan-3  NAJ  0.020
 91E  plan-3  CAK  0.020
 91E  plan-3  CAY  0.020
 91E  plan-3  CAL  0.020
 91E  plan-3  CAM  0.020
 91E  plan-3  CAN  0.020
 91E  plan-3  CAO  0.020
 91E  plan-3  CAP  0.020
 91E  plan-3  H10  0.020
 91E  plan-3  H11  0.020
 91E  plan-3  H12  0.020
 91E  plan-3  H13  0.020
 91E  plan-4  CAC  0.020
 91E  plan-4  NAD  0.020
 91E  plan-4  CAE  0.020
 91E  plan-4  OBA  0.020
 91E  plan-4  CAF  0.020
 91E  plan-4  H7   0.020
 91E  plan-5  CAO  0.020
 91E  plan-5  CAP  0.020
 91E  plan-5  OAX  0.020
 91E  plan-5  NAQ  0.020
 91E  plan-5  CAR  0.020
 91E  plan-5  H14  0.020

