# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:40:56 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(Oc2ccccc2c3sc4cnccc4n3)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
 6JG  6JG  N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide  ligand  41  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6JG
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
 6JG  C4   C  CR16  0  -0.298  -2.2688   0.0085  -1.6943
 6JG  C5   C  CR6   0   0.316  -1.5619   0.1869  -0.5179
 6JG  C6   C  CR16  0  -0.283  -2.1700  -0.0335   0.7055
 6JG  N1   N  N     0  -0.430   3.7580   0.9011   0.2610
 6JG  C7   C  CR16  0  -0.316  -3.4962  -0.4350   0.7658
 6JG  C8   C  CR6   0   0.329   0.1888   1.7445  -0.1628
 6JG  N2   N  N     0  -0.410   5.5400  -2.7966  -0.2342
 6JG  C9   C  CR16  0  -0.327  -0.6655   2.8329  -0.0305
 6JG  C10  C  CR16  0  -0.242  -0.1575   4.0556   0.3734
 6JG  C11  C  CR16  0  -0.253   1.1982   4.2032   0.6449
 6JG  C12  C  CR16  0  -0.280   2.0412   3.1180   0.5123
 6JG  C13  C  CR6   0  -0.015   1.5566   1.8674   0.1131
 6JG  C14  C  CR5   0   0.054   2.4948   0.7514   0.0125
 6JG  C15  C  CR56  0   0.458   4.4394  -0.2715   0.1247
 6JG  O    O  O     0  -0.468  -6.0798  -1.3555   1.7294
 6JG  C1   C  C     0   0.507  -6.3944  -1.3803   0.5532
 6JG  C    C  CH3   0  -0.787  -7.7523  -1.8392   0.0860
 6JG  C2   C  CR6   0   0.380  -4.2227  -0.6258  -0.4121
 6JG  C3   C  CR16  0  -0.349  -3.5894  -0.3994  -1.6366
 6JG  O1   O  O2    0  -0.535  -0.2305   0.5310  -0.5877
 6JG  S    S  S2    0   0.264   2.0132  -0.8774  -0.4268
 6JG  C19  C  CR56  0  -0.323   3.6558  -1.3710  -0.2472
 6JG  C18  C  CR16  0  -0.080   4.2448  -2.6187  -0.4176
 6JG  C17  C  CR16  0  -0.079   6.2929  -1.7472   0.1222
 6JG  C16  C  CR16  0  -0.381   5.8069  -0.4708   0.3156
 6JG  H1   H  HCR6  0   0.280  -1.7949   0.1810  -2.6517
 6JG  H2   H  HCR6  0   0.282  -1.6152   0.1037   1.6253
 6JG  H3   H  HCR6  0   0.289  -3.9465  -0.6018   1.7293
 6JG  H4   H  HCR6  0   0.289  -1.7204   2.7322  -0.2477
 6JG  H5   H  HCR6  0   0.274  -0.8286   4.8984   0.4716
 6JG  H6   H  HCR6  0   0.266   1.5930   5.1592   0.9592
 6JG  H7   H  HCR6  0   0.271   3.0959   3.2237   0.7245
 6JG  H8   H  HCH3  0   0.268  -8.4785  -1.7273   0.8868
 6JG  H9   H  HCH3  0   0.261  -8.1009  -1.2912  -0.7881
 6JG  H10  H  HCH3  0   0.278  -7.7044  -2.8959  -0.1842
 6JG  H11  H  HNH1  0   0.418  -5.9398  -1.1081  -1.3920
 6JG  H12  H  HCR6  0   0.279  -4.1360  -0.5433  -2.5607
 6JG  H13  H  HCR6  0   0.279   3.6569  -3.4828  -0.7064
 6JG  H14  H  HCR6  0   0.270   7.3492  -1.9459   0.2594
 6JG  H15  H  HCR6  0   0.277   6.4607   0.3416   0.6021
 6JG  N    N  NH1   0  -0.732  -5.5578  -1.0313  -0.4613

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
 6JG  C11  C10  aromatic  1.390  0.020  1.390
 6JG  C11  C12  aromatic  1.381  0.020  1.381
 6JG  C10  C9   aromatic  1.384  0.020  1.384
 6JG  C12  C13  aromatic  1.399  0.020  1.399
 6JG  C9   C8   aromatic  1.390  0.020  1.390
 6JG  C13  C8   aromatic  1.401  0.020  1.401
 6JG  C13  C14  single    1.461  0.020  1.461
 6JG  C8   O1   single    1.352  0.020  1.352
 6JG  C4   C3   aromatic  1.383  0.020  1.383
 6JG  C4   C5   aromatic  1.384  0.020  1.384
 6JG  C3   C2   aromatic  1.397  0.020  1.397
 6JG  N1   C14  aromatic  1.296  0.020  1.296
 6JG  N1   C15  aromatic  1.363  0.020  1.363
 6JG  C14  S    aromatic  1.754  0.020  1.754
 6JG  O1   C5   single    1.377  0.020  1.377
 6JG  C5   C6   aromatic  1.384  0.020  1.384
 6JG  C2   N    single    1.396  0.020  1.396
 6JG  C2   C7   aromatic  1.397  0.020  1.397
 6JG  N    C1   single    1.361  0.020  1.361
 6JG  O    C1   double    1.218  0.020  1.218
 6JG  C1   C    single    1.508  0.020  1.508
 6JG  C15  C16  aromatic  1.395  0.020  1.395
 6JG  C15  C19  aromatic  1.400  0.020  1.400
 6JG  C6   C7   aromatic  1.387  0.020  1.387
 6JG  C16  C17  aromatic  1.379  0.020  1.379
 6JG  S    C19  aromatic  1.724  0.020  1.724
 6JG  C19  C18  aromatic  1.390  0.020  1.390
 6JG  C17  N2   aromatic  1.340  0.020  1.340
 6JG  C18  N2   aromatic  1.320  0.020  1.320
 6JG  C4   H1   single    0.930  0.020  1.080
 6JG  C6   H2   single    0.930  0.020  1.080
 6JG  C7   H3   single    0.930  0.020  1.080
 6JG  C9   H4   single    0.930  0.020  1.080
 6JG  C10  H5   single    0.930  0.020  1.080
 6JG  C11  H6   single    0.930  0.020  1.080
 6JG  C12  H7   single    0.930  0.020  1.080
 6JG  C    H8   single    0.970  0.020  1.090
 6JG  C    H9   single    0.970  0.020  1.090
 6JG  C    H10  single    0.970  0.020  1.090
 6JG  N    H11  single    0.860  0.020  1.020
 6JG  C3   H12  single    0.930  0.020  1.080
 6JG  C18  H13  single    0.930  0.020  1.080
 6JG  C17  H14  single    0.930  0.020  1.080
 6JG  C16  H15  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
 6JG  H1   C4   C3   120.13  3.000
 6JG  H1   C4   C5   120.52  3.000
 6JG  C3   C4   C5   119.35  3.000
 6JG  O1   C5   C6   120.63  3.000
 6JG  C6   C5   C4   120.43  3.000
 6JG  O1   C5   C4   118.88  3.000
 6JG  H2   C6   C7   119.32  3.000
 6JG  H2   C6   C5   120.37  3.000
 6JG  C7   C6   C5   120.31  3.000
 6JG  C15  N1   C14  111.63  3.000
 6JG  H3   C7   C2   121.06  3.000
 6JG  H3   C7   C6   118.93  3.000
 6JG  C2   C7   C6   120.01  3.000
 6JG  O1   C8   C13  116.32  3.000
 6JG  O1   C8   C9   122.82  3.000
 6JG  C13  C8   C9   120.85  3.000
 6JG  C17  N2   C18  118.87  3.000
 6JG  H4   C9   C10  119.91  3.000
 6JG  H4   C9   C8   120.49  3.000
 6JG  C10  C9   C8   119.59  3.000
 6JG  H5   C10  C11  120.29  3.000
 6JG  H5   C10  C9   119.14  3.000
 6JG  C11  C10  C9   120.57  3.000
 6JG  H6   C11  C12  120.01  3.000
 6JG  H6   C11  C10  120.44  3.000
 6JG  C12  C11  C10  119.55  3.000
 6JG  H7   C12  C13  118.77  3.000
 6JG  H7   C12  C11  120.00  3.000
 6JG  C13  C12  C11  121.23  3.000
 6JG  C14  C13  C12  118.67  3.000
 6JG  C14  C13  C8   123.11  3.000
 6JG  C12  C13  C8   118.21  3.000
 6JG  S    C14  C13  123.37  3.000
 6JG  S    C14  N1   115.01  3.000
 6JG  C13  C14  N1   121.62  3.000
 6JG  C16  C15  C19  118.21  3.000
 6JG  C19  C15  N1   114.97  3.000
 6JG  C16  C15  N1   126.82  3.000
 6JG  N    C1   C    113.63  3.000
 6JG  C    C1   O    122.57  3.000
 6JG  N    C1   O    123.79  3.000
 6JG  H10  C    H9   107.61  3.000
 6JG  H10  C    H8   108.14  3.000
 6JG  H9   C    H8   109.01  3.000
 6JG  H10  C    C1   109.38  3.000
 6JG  H9   C    C1   112.58  3.000
 6JG  H8   C    C1   110.01  3.000
 6JG  C3   C2   N    116.73  3.000
 6JG  N    C2   C7   124.52  3.000
 6JG  C3   C2   C7   118.76  3.000
 6JG  H12  C3   C2   119.83  3.000
 6JG  H12  C3   C4   119.03  3.000
 6JG  C2   C3   C4   121.14  3.000
 6JG  C8   O1   C5   120.53  3.000
 6JG  C19  S    C14   88.75  3.000
 6JG  C18  C19  S    130.37  3.000
 6JG  C18  C19  C15  120.00  3.000
 6JG  S    C19  C15  109.63  3.000
 6JG  H13  C18  C19  121.21  3.000
 6JG  H13  C18  N2   117.49  3.000
 6JG  C19  C18  N2   121.30  3.000
 6JG  H14  C17  C16  119.69  3.000
 6JG  H14  C17  N2   115.97  3.000
 6JG  C16  C17  N2   124.34  3.000
 6JG  H15  C16  C17  121.29  3.000
 6JG  H15  C16  C15  121.43  3.000
 6JG  C17  C16  C15  117.28  3.000
 6JG  H11  N    C2   114.62  3.000
 6JG  H11  N    C1   115.82  3.000
 6JG  C2   N    C1   129.51  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
 6JG  CONST_01  C7   C2   C3   C4     0.00   0.0  0
 6JG  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 6JG  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 6JG  CONST_04  C2   C7   C6   C5     0.00   0.0  0
 6JG  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 6JG  CONST_06  C3   C2   C7   C6     0.00   0.0  0
 6JG  CONST_07  C12  C13  C14  N1     0.00   0.0  0
 6JG  CONST_08  C8   C13  C14  N1   180.00   0.0  0
 6JG  CONST_09  C19  S    C14  N1     0.00   0.0  0
 6JG  CONST_10  C17  C16  C15  N1   180.00   0.0  0
 6JG  CONST_11  S    C19  C15  N1     0.00   0.0  0
 6JG  CONST_12  C18  C19  C15  N1   180.00   0.0  0
 6JG  CONST_13  C11  C10  C9   C8     0.00   0.0  0
 6JG  CONST_14  C11  C12  C13  C8     0.00   0.0  0
 6JG  CONST_15  S    C14  C13  C8     0.00   0.0  0
 6JG  CONST_16  C15  C16  C17  N2     0.00   0.0  0
 6JG  CONST_17  C15  C19  C18  N2     0.00   0.0  0
 6JG  CONST_18  S    C19  C18  N2   180.00   0.0  0
 6JG  CONST_19  C12  C11  C10  C9     0.00   0.0  0
 6JG  CONST_20  C12  C13  C8   C9     0.00   0.0  0
 6JG  CONST_21  C14  C13  C8   C9   180.00   0.0  0
 6JG  CONST_22  C13  C12  C11  C10    0.00   0.0  0
 6JG  CONST_23  C13  C8   C9   C10    0.00   0.0  0
 6JG  CONST_24  C14  C13  C12  C11  180.00   0.0  0
 6JG  CONST_25  S    C14  C13  C12  180.00   0.0  0
 6JG  CONST_26  C15  N1   C14  C13  180.00   0.0  0
 6JG  CONST_27  C19  S    C14  C13  180.00   0.0  0
 6JG  CONST_28  C16  C15  N1   C14  180.00   0.0  0
 6JG  CONST_29  C19  C15  N1   C14    0.00   0.0  0
 6JG  CONST_30  C15  C19  S    C14    0.00   0.0  0
 6JG  CONST_31  C18  C19  S    C14  180.00   0.0  0
 6JG  CONST_32  S    C14  N1   C15    0.00   0.0  0
 6JG  CONST_33  C16  C15  C19  S    180.00   0.0  0
 6JG  CONST_34  C17  C16  C15  C19    0.00   0.0  0
 6JG  CONST_35  C17  N2   C18  C19    0.00   0.0  0
 6JG  CONST_36  C16  C15  C19  C18    0.00   0.0  0
 6JG  CONST_37  C16  C17  N2   C18    0.00   0.0  0
 6JG  CONST_38  N    C2   C3   C4   180.00   0.0  0
 6JG  CONST_39  N    C2   C7   C6   180.00   0.0  0
 6JG  CONST_40  O1   C5   C6   C7   180.00   0.0  0
 6JG  CONST_41  O1   C8   C9   C10  180.00   0.0  0
 6JG  CONST_42  O1   C8   C13  C12  180.00   0.0  0
 6JG  CONST_43  O1   C8   C13  C14    0.00   0.0  0
 6JG  CONST_44  O1   C5   C4   C3   180.00   0.0  0
 6JG  CONST_45  H2   C6   C5   C4   180.00   0.0  0
 6JG  CONST_46  H12  C3   C4   C5   180.00   0.0  0
 6JG  CONST_47  H3   C7   C6   C5   180.00   0.0  0
 6JG  CONST_48  H1   C4   C5   C6   180.00   0.0  0
 6JG  CONST_49  H15  C16  C15  N1     0.00   0.0  0
 6JG  CONST_50  H5   C10  C9   C8   180.00   0.0  0
 6JG  CONST_51  H7   C12  C13  C8   180.00   0.0  0
 6JG  CONST_52  H6   C11  C10  C9   180.00   0.0  0
 6JG  CONST_53  H4   C9   C10  C11  180.00   0.0  0
 6JG  CONST_54  H14  C17  C16  C15  180.00   0.0  0
 6JG  CONST_55  H13  C18  C19  C15  180.00   0.0  0
 6JG  CONST_56  C1   N    C2   C7     0.00   0.0  0
 6JG  CONST_57  C3   C2   N    C1   180.00   0.0  0
 6JG  CONST_58  H11  N    C2   C7   180.00   0.0  0
 6JG  CONST_59  C2   N    C1   O      0.00   0.0  0
 6JG  CONST_60  C2   N    C1   C    180.00   0.0  0
 6JG  Var_01    C9   C8   O1   C5   -20.31  30.0  2
 6JG  Var_02    H8   C    C1   O     23.68  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
 6JG  plan-1  C4   0.020
 6JG  plan-1  C5   0.020
 6JG  plan-1  C6   0.020
 6JG  plan-1  C7   0.020
 6JG  plan-1  C2   0.020
 6JG  plan-1  C3   0.020
 6JG  plan-1  O1   0.020
 6JG  plan-1  H1   0.020
 6JG  plan-1  H2   0.020
 6JG  plan-1  H3   0.020
 6JG  plan-1  H12  0.020
 6JG  plan-1  N    0.020
 6JG  plan-2  C8   0.020
 6JG  plan-2  C9   0.020
 6JG  plan-2  C10  0.020
 6JG  plan-2  C11  0.020
 6JG  plan-2  C12  0.020
 6JG  plan-2  C13  0.020
 6JG  plan-2  C14  0.020
 6JG  plan-2  O1   0.020
 6JG  plan-2  H4   0.020
 6JG  plan-2  H5   0.020
 6JG  plan-2  H6   0.020
 6JG  plan-2  H7   0.020
 6JG  plan-3  N1   0.020
 6JG  plan-3  N2   0.020
 6JG  plan-3  C13  0.020
 6JG  plan-3  C14  0.020
 6JG  plan-3  C15  0.020
 6JG  plan-3  S    0.020
 6JG  plan-3  C19  0.020
 6JG  plan-3  C18  0.020
 6JG  plan-3  C17  0.020
 6JG  plan-3  C16  0.020
 6JG  plan-3  H13  0.020
 6JG  plan-3  H14  0.020
 6JG  plan-3  H15  0.020
 6JG  plan-4  O    0.020
 6JG  plan-4  C1   0.020
 6JG  plan-4  C    0.020
 6JG  plan-4  C2   0.020
 6JG  plan-4  H11  0.020
 6JG  plan-4  N    0.020

