# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:55:11 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 2-[[3-[(3-aminophenyl)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)Nc4cccc(N)c4)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
 90K  90K  2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide  ligand  53  33  .  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_90K
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
 90K  CBD  C   CH3   0  -0.725   6.5717  -0.4790  -2.4653
 90K  CBC  C   CR6   0   0.075   7.1185   0.1579  -1.2227
 90K  CBE  C   CR16  0  -0.311   8.4223   0.6410  -1.1777
 90K  CBF  C   CR16  0  -0.244   8.9187   1.2546  -0.0377
 90K  CBG  C   CR16  0  -0.251   8.1246   1.3873   1.0899
 90K  CAB  C   CR6   0  -0.070   6.8304   0.8943   1.0574
 90K  CL1  CL  CL    0  -0.112   5.8471   1.0199   2.4724
 90K  CAC  C   CR6   0   0.352   6.3170   0.2855  -0.0849
 90K  NAD  N   NH1   0  -0.767   5.0010  -0.2186  -0.0977
 90K  CAE  C   C     0   0.537   3.9180   0.5970  -0.1529
 90K  OBB  O   O     0  -0.458   4.0153   1.8115  -0.1912
 90K  CAF  C   CR5   0  -0.411   2.6044  -0.0561  -0.1652
 90K  SBA  S   S2    0   0.202   2.3033  -1.7630  -0.0163
 90K  CAG  C   CR15  0   0.080   1.4130   0.5892  -0.2912
 90K  NAH  N   N     0  -0.450   0.2963  -0.1759  -0.2852
 90K  CAI  C   CR5   0   0.349   0.5970  -1.4355  -0.1492
 90K  NAJ  N   NH1   0  -0.768  -0.2723  -2.4657  -0.0975
 90K  CAK  C   CR6   0   0.388  -1.6665  -2.4431  -0.1155
 90K  CAZ  C   CR16  0  -0.337  -2.4280  -1.2903  -0.2828
 90K  CAL  C   CR16  0  -0.343  -2.3127  -3.6737   0.0422
 90K  CAM  C   CR16  0  -0.231  -3.6918  -3.7436   0.0401
 90K  CAN  C   CR16  0  -0.316  -4.4574  -2.5942  -0.1040
 90K  CAO  C   CR6   0  -0.021  -3.8183  -1.3694  -0.2601
 90K  CAP  C   C     0   0.524  -4.5756  -0.0949  -0.4645
 90K  OAY  O   O     0  -0.460  -4.1214   0.8041  -1.1505
 90K  NAQ  N   NH1   0  -0.758  -5.7677  -0.0391   0.1787
 90K  CAR  C   CR6   0   0.389  -6.7351   0.9738   0.1749
 90K  CAX  C   CR16  0  -0.410  -6.7057   2.0666  -0.6850
 90K  CAV  C   CR6   0   0.335  -7.7228   3.0288  -0.6387
 90K  NAW  N   NH2   0  -0.862  -7.6558   4.1343  -1.4583
 90K  CAU  C   CR16  0  -0.348  -8.7688   2.8800   0.2778
 90K  CAT  C   CR16  0  -0.236  -8.7853   1.7850   1.1254
 90K  CAS  C   CR16  0  -0.391  -7.7838   0.8301   1.0884
 90K  H1   H   HCH3  0   0.252   6.2920  -1.5210  -2.3005
 90K  H2   H   HCH3  0   0.255   5.6800   0.0406  -2.8177
 90K  H3   H   HCH3  0   0.256   7.3092  -0.4591  -3.2652
 90K  H4   H   HCR6  0   0.261   9.0530   0.5473  -2.0526
 90K  H5   H   HCR6  0   0.269   9.9322   1.6329  -0.0236
 90K  H6   H   HCR6  0   0.281   8.5058   1.8608   1.9840
 90K  H7   H   HNH1  0   0.410   4.8942  -1.2196  -0.1660
 90K  H8   H   HCR5  0   0.289   1.3188   1.6608  -0.3966
 90K  H9   H   HNH1  0   0.430   0.1318  -3.3836   0.0110
 90K  H10  H   HCR6  0   0.296  -1.9469  -0.3351  -0.4202
 90K  H11  H   HCR6  0   0.282  -1.7284  -4.5779   0.1659
 90K  H12  H   HCR6  0   0.271  -4.1754  -4.7047   0.1505
 90K  H13  H   HCR6  0   0.266  -5.5366  -2.6757  -0.1243
 90K  H14  H   HNH1  0   0.421  -5.9657  -0.7945   0.8169
 90K  H15  H   HCR6  0   0.279  -5.9057   2.1907  -1.3975
 90K  H16  H   HNH2  0   0.379  -7.1177   4.0227  -2.3024
 90K  H17  H   HNH2  0   0.379  -8.5299   4.6033  -1.6322
 90K  H18  H   HCR6  0   0.255  -9.5609   3.6172   0.3230
 90K  H19  H   HCR6  0   0.255  -9.5985   1.6716   1.8308
 90K  H20  H   HCR6  0   0.261  -7.8122  -0.0208   1.7582

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
 90K  CAT  CAU  aromatic  1.385  0.020  1.385
 90K  CAT  CAS  aromatic  1.384  0.020  1.384
 90K  CAU  CAV  aromatic  1.399  0.020  1.399
 90K  CAS  CAR  aromatic  1.398  0.020  1.398
 90K  CAV  NAW  single    1.378  0.020  1.378
 90K  CAV  CAX  aromatic  1.401  0.020  1.401
 90K  CAR  CAX  aromatic  1.391  0.020  1.391
 90K  CAR  NAQ  single    1.401  0.020  1.401
 90K  NAQ  CAP  single    1.356  0.020  1.356
 90K  OAY  CAP  double    1.219  0.020  1.219
 90K  CAP  CAO  single    1.497  0.020  1.497
 90K  CAZ  CAO  aromatic  1.393  0.020  1.393
 90K  CAZ  CAK  aromatic  1.392  0.020  1.392
 90K  CAO  CAN  aromatic  1.390  0.020  1.390
 90K  NAJ  CAK  single    1.394  0.020  1.394
 90K  NAJ  CAI  single    1.349  0.020  1.349
 90K  CAK  CAL  aromatic  1.399  0.020  1.399
 90K  NAH  CAI  aromatic  1.302  0.020  1.302
 90K  NAH  CAG  aromatic  1.354  0.020  1.354
 90K  CAN  CAM  aromatic  1.389  0.020  1.389
 90K  CAI  SBA  aromatic  1.743  0.020  1.743
 90K  CAG  CAF  aromatic  1.361  0.020  1.361
 90K  CAL  CAM  aromatic  1.381  0.020  1.381
 90K  SBA  CAF  aromatic  1.740  0.020  1.740
 90K  CAF  CAE  single    1.467  0.020  1.467
 90K  CL1  CAB  single    1.728  0.020  1.728
 90K  NAD  CAE  single    1.357  0.020  1.357
 90K  NAD  CAC  single    1.409  0.020  1.409
 90K  CAE  OBB  double    1.219  0.020  1.219
 90K  CAC  CAB  aromatic  1.393  0.020  1.393
 90K  CAC  CBC  aromatic  1.398  0.020  1.398
 90K  CAB  CBG  aromatic  1.385  0.020  1.385
 90K  CBD  CBC  single    1.500  0.020  1.500
 90K  CBC  CBE  aromatic  1.391  0.020  1.391
 90K  CBG  CBF  aromatic  1.386  0.020  1.386
 90K  CBE  CBF  aromatic  1.387  0.020  1.387
 90K  CBD  H1   single    0.970  0.020  1.090
 90K  CBD  H2   single    0.970  0.020  1.090
 90K  CBD  H3   single    0.970  0.020  1.090
 90K  CBE  H4   single    0.930  0.020  1.080
 90K  CBF  H5   single    0.930  0.020  1.080
 90K  CBG  H6   single    0.930  0.020  1.080
 90K  NAD  H7   single    0.860  0.020  1.020
 90K  CAG  H8   single    0.930  0.020  1.080
 90K  NAJ  H9   single    0.860  0.020  1.020
 90K  CAZ  H10  single    0.930  0.020  1.080
 90K  CAL  H11  single    0.930  0.020  1.080
 90K  CAM  H12  single    0.930  0.020  1.080
 90K  CAN  H13  single    0.930  0.020  1.080
 90K  NAQ  H14  single    0.860  0.020  1.020
 90K  CAX  H15  single    0.930  0.020  1.080
 90K  NAW  H16  single    0.890  0.020  1.040
 90K  NAW  H17  single    0.890  0.020  1.040
 90K  CAU  H18  single    0.930  0.020  1.080
 90K  CAT  H19  single    0.930  0.020  1.080
 90K  CAS  H20  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
 90K  H3   CBD  H2   107.93  3.000
 90K  H3   CBD  H1   107.58  3.000
 90K  H2   CBD  H1   107.10  3.000
 90K  H3   CBD  CBC  110.75  3.000
 90K  H2   CBD  CBC  111.32  3.000
 90K  H1   CBD  CBC  111.96  3.000
 90K  CAC  CBC  CBE  118.65  3.000
 90K  CBE  CBC  CBD  121.07  3.000
 90K  CAC  CBC  CBD  120.28  3.000
 90K  H4   CBE  CBF  119.62  3.000
 90K  H4   CBE  CBC  119.32  3.000
 90K  CBF  CBE  CBC  121.05  3.000
 90K  H5   CBF  CBG  119.53  3.000
 90K  H5   CBF  CBE  120.06  3.000
 90K  CBG  CBF  CBE  120.42  3.000
 90K  H6   CBG  CAB  120.31  3.000
 90K  H6   CBG  CBF  120.86  3.000
 90K  CAB  CBG  CBF  118.83  3.000
 90K  CAC  CAB  CL1  119.59  3.000
 90K  CAC  CAB  CBG  121.28  3.000
 90K  CL1  CAB  CBG  119.12  3.000
 90K  NAD  CAC  CAB  120.54  3.000
 90K  CAB  CAC  CBC  119.76  3.000
 90K  NAD  CAC  CBC  119.70  3.000
 90K  H7   NAD  CAE  120.60  3.000
 90K  H7   NAD  CAC  117.02  3.000
 90K  CAE  NAD  CAC  122.05  3.000
 90K  CAF  CAE  OBB  120.98  3.000
 90K  OBB  CAE  NAD  122.44  3.000
 90K  CAF  CAE  NAD  116.58  3.000
 90K  CAG  CAF  SBA  108.77  3.000
 90K  SBA  CAF  CAE  126.23  3.000
 90K  CAG  CAF  CAE  125.00  3.000
 90K  CAI  SBA  CAF   88.77  3.000
 90K  H8   CAG  NAH  119.27  3.000
 90K  H8   CAG  CAF  123.75  3.000
 90K  NAH  CAG  CAF  116.99  3.000
 90K  CAI  NAH  CAG  110.90  3.000
 90K  NAJ  CAI  NAH  126.43  3.000
 90K  NAH  CAI  SBA  114.58  3.000
 90K  NAJ  CAI  SBA  118.99  3.000
 90K  H9   NAJ  CAK  114.62  3.000
 90K  H9   NAJ  CAI  116.16  3.000
 90K  CAK  NAJ  CAI  129.16  3.000
 90K  CAL  CAK  CAZ  119.31  3.000
 90K  CAL  CAK  NAJ  116.49  3.000
 90K  CAZ  CAK  NAJ  124.20  3.000
 90K  H10  CAZ  CAO  119.86  3.000
 90K  H10  CAZ  CAK  120.33  3.000
 90K  CAO  CAZ  CAK  119.81  3.000
 90K  H11  CAL  CAM  119.76  3.000
 90K  H11  CAL  CAK  119.86  3.000
 90K  CAM  CAL  CAK  120.38  3.000
 90K  H12  CAM  CAN  119.98  3.000
 90K  H12  CAM  CAL  119.43  3.000
 90K  CAN  CAM  CAL  120.59  3.000
 90K  H13  CAN  CAO  121.50  3.000
 90K  H13  CAN  CAM  119.30  3.000
 90K  CAO  CAN  CAM  119.17  3.000
 90K  CAP  CAO  CAN  122.21  3.000
 90K  CAN  CAO  CAZ  120.71  3.000
 90K  CAP  CAO  CAZ  117.03  3.000
 90K  NAQ  CAP  OAY  124.36  3.000
 90K  OAY  CAP  CAO  121.10  3.000
 90K  NAQ  CAP  CAO  114.54  3.000
 90K  H14  NAQ  CAR  114.06  3.000
 90K  H14  NAQ  CAP  116.23  3.000
 90K  CAR  NAQ  CAP  129.48  3.000
 90K  CAS  CAR  CAX  120.04  3.000
 90K  CAX  CAR  NAQ  123.73  3.000
 90K  CAS  CAR  NAQ  116.23  3.000
 90K  H15  CAX  CAV  118.78  3.000
 90K  H15  CAX  CAR  120.96  3.000
 90K  CAV  CAX  CAR  120.26  3.000
 90K  CAU  CAV  NAW  120.77  3.000
 90K  NAW  CAV  CAX  119.74  3.000
 90K  CAU  CAV  CAX  119.44  3.000
 90K  H17  NAW  H16  111.75  3.000
 90K  H17  NAW  CAV  115.73  3.000
 90K  H16  NAW  CAV  115.82  3.000
 90K  H18  CAU  CAT  120.26  3.000
 90K  H18  CAU  CAV  120.13  3.000
 90K  CAT  CAU  CAV  119.61  3.000
 90K  H19  CAT  CAS  119.25  3.000
 90K  H19  CAT  CAU  119.38  3.000
 90K  CAS  CAT  CAU  121.36  3.000
 90K  H20  CAS  CAT  120.42  3.000
 90K  H20  CAS  CAR  120.29  3.000
 90K  CAT  CAS  CAR  119.29  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
 90K  CONST_01  CBG  CAB  CAC  CBC     0.00   0.0  0
 90K  CONST_02  CBG  CBF  CBE  CBC     0.00   0.0  0
 90K  CONST_03  CAB  CAC  CBC  CBE     0.00   0.0  0
 90K  CONST_04  CAB  CBG  CBF  CBE     0.00   0.0  0
 90K  CONST_05  CAC  CAB  CBG  CBF     0.00   0.0  0
 90K  CONST_06  CAC  CBC  CBE  CBF     0.00   0.0  0
 90K  CONST_07  CAI  NAH  CAG  CAF     0.00   0.0  0
 90K  CONST_08  NAH  CAI  SBA  CAF     0.00   0.0  0
 90K  CONST_09  CAG  NAH  CAI  SBA     0.00   0.0  0
 90K  CONST_10  NAH  CAG  CAF  SBA     0.00   0.0  0
 90K  CONST_11  CAI  SBA  CAF  CAG     0.00   0.0  0
 90K  CONST_12  CAN  CAO  CAZ  CAK     0.00   0.0  0
 90K  CONST_13  CAN  CAM  CAL  CAK     0.00   0.0  0
 90K  CONST_14  CAM  CAN  CAO  CAZ     0.00   0.0  0
 90K  CONST_15  CAM  CAL  CAK  CAZ     0.00   0.0  0
 90K  CONST_16  CAO  CAZ  CAK  CAL     0.00   0.0  0
 90K  CONST_17  CAO  CAN  CAM  CAL     0.00   0.0  0
 90K  CONST_18  CAU  CAT  CAS  CAR     0.00   0.0  0
 90K  CONST_19  CAU  CAV  CAX  CAR     0.00   0.0  0
 90K  CONST_20  CAT  CAU  CAV  CAX     0.00   0.0  0
 90K  CONST_21  CAT  CAS  CAR  CAX     0.00   0.0  0
 90K  CONST_22  CAS  CAT  CAU  CAV     0.00   0.0  0
 90K  CONST_23  CAS  CAR  CAX  CAV     0.00   0.0  0
 90K  CONST_24  CAB  CAC  CBC  CBD   180.00   0.0  0
 90K  CONST_25  CBF  CBE  CBC  CBD   180.00   0.0  0
 90K  CONST_26  CL1  CAB  CAC  CBC   180.00   0.0  0
 90K  CONST_27  NAD  CAC  CBC  CBE   180.00   0.0  0
 90K  CONST_28  CL1  CAB  CBG  CBF   180.00   0.0  0
 90K  CONST_29  NAD  CAC  CAB  CBG   180.00   0.0  0
 90K  CONST_30  NAH  CAG  CAF  CAE   180.00   0.0  0
 90K  CONST_31  CAI  SBA  CAF  CAE   180.00   0.0  0
 90K  CONST_32  NAJ  CAI  SBA  CAF   180.00   0.0  0
 90K  CONST_33  NAJ  CAI  NAH  CAG   180.00   0.0  0
 90K  CONST_34  CAO  CAZ  CAK  NAJ   180.00   0.0  0
 90K  CONST_35  CAM  CAL  CAK  NAJ   180.00   0.0  0
 90K  CONST_36  CAP  CAO  CAZ  CAK   180.00   0.0  0
 90K  CONST_37  CAP  CAO  CAN  CAM   180.00   0.0  0
 90K  CONST_38  CAT  CAS  CAR  NAQ   180.00   0.0  0
 90K  CONST_39  CAV  CAX  CAR  NAQ   180.00   0.0  0
 90K  CONST_40  NAW  CAV  CAX  CAR   180.00   0.0  0
 90K  CONST_41  CAT  CAU  CAV  NAW   180.00   0.0  0
 90K  CONST_42  H5   CBF  CBE  CBC   180.00   0.0  0
 90K  CONST_43  H6   CBG  CBF  CBE   180.00   0.0  0
 90K  CONST_44  H4   CBE  CBF  CBG   180.00   0.0  0
 90K  CONST_45  H8   CAG  CAF  SBA   180.00   0.0  0
 90K  CONST_46  H12  CAM  CAL  CAK   180.00   0.0  0
 90K  CONST_47  H13  CAN  CAO  CAZ   180.00   0.0  0
 90K  CONST_48  H11  CAL  CAK  CAZ   180.00   0.0  0
 90K  CONST_49  H10  CAZ  CAK  CAL   180.00   0.0  0
 90K  CONST_50  H19  CAT  CAS  CAR   180.00   0.0  0
 90K  CONST_51  H18  CAU  CAV  CAX   180.00   0.0  0
 90K  CONST_52  H20  CAS  CAR  CAX   180.00   0.0  0
 90K  CONST_53  H15  CAX  CAV  CAU   180.00   0.0  0
 90K  CONST_54  CAF  CAE  NAD  CAC   180.00   0.0  0
 90K  CONST_55  CAR  NAQ  CAP  CAO   180.00   0.0  0
 90K  CONST_58  CAS  CAR  NAQ  CAP   180.00   0.0  0
 90K  CONST_59  CAX  CAR  NAQ  CAP     0.00   0.0  0
 90K  CONST_63  H14  NAQ  CAR  CAX   180.00   0.0  0
 90K  CONST_64  OBB  CAE  NAD  CAC     0.00   0.0  0
 90K  CONST_65  CAR  NAQ  CAP  OAY     0.00   0.0  0
 90K  Var_01    CAK  NAJ  CAI  SBA   176.52  30.0  2
 90K  Var_02    CAZ  CAK  NAJ  CAI     4.42  30.0  2
 90K  Var_03    CAG  CAF  CAE  NAD  -176.21  30.0  2
 90K  Var_04    NAQ  CAP  CAO  CAZ  -148.98  30.0  2
 90K  Var_05    H1   CBD  CBC  CBE   118.08  30.0  2

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
 90K  plan-1  CAE  0.020
 90K  plan-1  CAF  0.020
 90K  plan-1  SBA  0.020
 90K  plan-1  CAG  0.020
 90K  plan-1  NAH  0.020
 90K  plan-1  CAI  0.020
 90K  plan-1  NAJ  0.020
 90K  plan-1  H8   0.020
 90K  plan-2  CBD  0.020
 90K  plan-2  CBC  0.020
 90K  plan-2  CBE  0.020
 90K  plan-2  CBF  0.020
 90K  plan-2  CBG  0.020
 90K  plan-2  CAB  0.020
 90K  plan-2  CL1  0.020
 90K  plan-2  CAC  0.020
 90K  plan-2  NAD  0.020
 90K  plan-2  H4   0.020
 90K  plan-2  H5   0.020
 90K  plan-2  H6   0.020
 90K  plan-3  NAJ  0.020
 90K  plan-3  CAK  0.020
 90K  plan-3  CAZ  0.020
 90K  plan-3  CAL  0.020
 90K  plan-3  CAM  0.020
 90K  plan-3  CAN  0.020
 90K  plan-3  CAO  0.020
 90K  plan-3  CAP  0.020
 90K  plan-3  H10  0.020
 90K  plan-3  H11  0.020
 90K  plan-3  H12  0.020
 90K  plan-3  H13  0.020
 90K  plan-4  NAQ  0.020
 90K  plan-4  CAR  0.020
 90K  plan-4  CAX  0.020
 90K  plan-4  CAV  0.020
 90K  plan-4  NAW  0.020
 90K  plan-4  CAU  0.020
 90K  plan-4  CAT  0.020
 90K  plan-4  CAS  0.020
 90K  plan-4  H15  0.020
 90K  plan-4  H18  0.020
 90K  plan-4  H19  0.020
 90K  plan-4  H20  0.020
 90K  plan-5  CAC  0.020
 90K  plan-5  NAD  0.020
 90K  plan-5  CAE  0.020
 90K  plan-5  OBB  0.020
 90K  plan-5  CAF  0.020
 90K  plan-5  H7   0.020
 90K  plan-6  CAO  0.020
 90K  plan-6  CAP  0.020
 90K  plan-6  OAY  0.020
 90K  plan-6  NAQ  0.020
 90K  plan-6  CAR  0.020
 90K  plan-6  H14  0.020
 90K  plan-7  CAV  0.020
 90K  plan-7  NAW  0.020
 90K  plan-7  H16  0.020
 90K  plan-7  H17  0.020

