# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 05:24:56 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O(c1ccccc1)c2ncccc2c3sc4cnccc4n3
#
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
 6JH  6JH  2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine  ligand  33  22  .  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_6JH
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
 6JH  C4   C  CR16  0  -0.305  -3.3555   1.0949   1.2611
 6JH  C5   C  CR16  0  -0.258  -4.5857   1.7386   1.2324
 6JH  C6   C  CR6   0   0.490  -1.3431  -1.1132  -0.0398
 6JH  N1   N  N     0  -0.429   2.3500  -1.2939  -0.0941
 6JH  C7   C  CR6   0  -0.099  -0.0324  -1.6139  -0.0930
 6JH  C8   C  CR16  0  -0.154   0.0936  -2.9948  -0.2228
 6JH  N2   N  N     0  -0.409   5.0321   1.8370   0.2072
 6JH  C9   C  CR16  0  -0.332  -1.0361  -3.7908  -0.2928
 6JH  C10  C  CR16  0  -0.044  -2.2726  -3.1720  -0.2302
 6JH  C11  C  CR5   0   0.057   1.1630  -0.7807  -0.0231
 6JH  C12  C  CR56  0   0.458   3.3142  -0.3340  -0.0048
 6JH  C13  C  CR16  0  -0.380   4.6946  -0.5302  -0.0470
 6JH  C14  C  CR16  0  -0.078   5.4948   0.5879   0.0627
 6JH  C15  C  CR16  0  -0.078   3.7275   2.0343   0.2471
 6JH  C16  C  CR56  0  -0.324   2.8344   0.9735   0.1436
 6JH  S    S  S2    0   0.273   1.1099   0.9604   0.1635
 6JH  N    N  N     0  -0.436  -2.4196  -1.8572  -0.1061
 6JH  O    O  O2    0  -0.537  -1.4746   0.2149   0.0935
 6JH  C3   C  CR6   0   0.376  -2.7308   0.7905   0.0646
 6JH  C2   C  CR16  0  -0.300  -3.3035   1.1111  -1.1547
 6JH  C1   C  CR16  0  -0.259  -4.5342   1.7526  -1.1707
 6JH  C    C  CR16  0  -0.253  -5.1774   2.0672   0.0199
 6JH  H1   H  HCR6  0   0.275  -2.8871   0.8386   2.2027
 6JH  H2   H  HCR6  0   0.266  -5.0813   1.9806   2.1632
 6JH  H3   H  HCR6  0   0.285   1.0804  -3.4342  -0.2695
 6JH  H4   H  HCR6  0   0.280  -0.9604  -4.8637  -0.3917
 6JH  H5   H  HCR6  0   0.282  -3.1853  -3.7534  -0.2822
 6JH  H6   H  HCR6  0   0.279   5.1202  -1.5176  -0.1618
 6JH  H7   H  HCR6  0   0.272   6.5726   0.4812   0.0337
 6JH  H8   H  HCR6  0   0.280   3.3779   3.0539   0.3630
 6JH  H9   H  HCR6  0   0.275  -2.7948   0.8705  -2.0795
 6JH  H10  H  HCR6  0   0.266  -4.9895   2.0070  -2.1186
 6JH  H11  H  HCR6  0   0.262  -6.1350   2.5706   0.0023

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
 6JH  C9   C10  aromatic  1.384  0.020  1.384
 6JH  C9   C8   aromatic  1.384  0.020  1.384
 6JH  C10  N    aromatic  1.329  0.020  1.329
 6JH  C8   C7   aromatic  1.393  0.020  1.393
 6JH  N    C6   aromatic  1.310  0.020  1.310
 6JH  C7   C6   aromatic  1.404  0.020  1.404
 6JH  C7   C11  single    1.459  0.020  1.459
 6JH  C6   O    single    1.341  0.020  1.341
 6JH  N1   C11  aromatic  1.295  0.020  1.295
 6JH  N1   C12  aromatic  1.364  0.020  1.364
 6JH  C11  S    aromatic  1.752  0.020  1.752
 6JH  C2   C1   aromatic  1.388  0.020  1.388
 6JH  C2   C3   aromatic  1.385  0.020  1.385
 6JH  C1   C    aromatic  1.389  0.020  1.389
 6JH  O    C3   single    1.382  0.020  1.382
 6JH  C3   C4   aromatic  1.384  0.020  1.384
 6JH  C    C5   aromatic  1.389  0.020  1.389
 6JH  C4   C5   aromatic  1.389  0.020  1.389
 6JH  C12  C13  aromatic  1.395  0.020  1.395
 6JH  C12  C16  aromatic  1.401  0.020  1.401
 6JH  C13  C14  aromatic  1.379  0.020  1.379
 6JH  S    C16  aromatic  1.725  0.020  1.725
 6JH  C16  C15  aromatic  1.391  0.020  1.391
 6JH  C14  N2   aromatic  1.340  0.020  1.340
 6JH  C15  N2   aromatic  1.320  0.020  1.320
 6JH  C4   H1   single    0.930  0.020  1.080
 6JH  C5   H2   single    0.930  0.020  1.080
 6JH  C8   H3   single    0.930  0.020  1.080
 6JH  C9   H4   single    0.930  0.020  1.080
 6JH  C10  H5   single    0.930  0.020  1.080
 6JH  C13  H6   single    0.930  0.020  1.080
 6JH  C14  H7   single    0.930  0.020  1.080
 6JH  C15  H8   single    0.930  0.020  1.080
 6JH  C2   H9   single    0.930  0.020  1.080
 6JH  C1   H10  single    0.930  0.020  1.080
 6JH  C    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
 6JH  H1   C4   C3   120.32  3.000
 6JH  H1   C4   C5   120.74  3.000
 6JH  C3   C4   C5   118.94  3.000
 6JH  H2   C5   C    120.21  3.000
 6JH  H2   C5   C4   119.45  3.000
 6JH  C    C5   C4   120.35  3.000
 6JH  O    C6   N    119.13  3.000
 6JH  O    C6   C7   116.64  3.000
 6JH  N    C6   C7   124.23  3.000
 6JH  C12  N1   C11  111.44  3.000
 6JH  C11  C7   C8   119.78  3.000
 6JH  C11  C7   C6   124.01  3.000
 6JH  C8   C7   C6   116.21  3.000
 6JH  H3   C8   C9   120.60  3.000
 6JH  H3   C8   C7   119.31  3.000
 6JH  C9   C8   C7   120.08  3.000
 6JH  C15  N2   C14  118.94  3.000
 6JH  H4   C9   C10  120.72  3.000
 6JH  H4   C9   C8   121.26  3.000
 6JH  C10  C9   C8   118.02  3.000
 6JH  H5   C10  N    116.25  3.000
 6JH  H5   C10  C9   120.69  3.000
 6JH  N    C10  C9   123.05  3.000
 6JH  S    C11  C7   123.23  3.000
 6JH  S    C11  N1   115.30  3.000
 6JH  C7   C11  N1   121.47  3.000
 6JH  C16  C12  C13  118.26  3.000
 6JH  C16  C12  N1   114.95  3.000
 6JH  C13  C12  N1   126.79  3.000
 6JH  H6   C13  C14  121.35  3.000
 6JH  H6   C13  C12  121.41  3.000
 6JH  C14  C13  C12  117.24  3.000
 6JH  H7   C14  C13  119.68  3.000
 6JH  H7   C14  N2   115.99  3.000
 6JH  C13  C14  N2   124.33  3.000
 6JH  H8   C15  C16  121.22  3.000
 6JH  H8   C15  N2   117.55  3.000
 6JH  C16  C15  N2   121.23  3.000
 6JH  S    C16  C15  130.33  3.000
 6JH  C15  C16  C12  119.99  3.000
 6JH  S    C16  C12  109.67  3.000
 6JH  C16  S    C11   88.63  3.000
 6JH  C10  N    C6   118.41  3.000
 6JH  C3   O    C6   119.96  3.000
 6JH  C2   C3   O    119.39  3.000
 6JH  O    C3   C4   118.94  3.000
 6JH  C2   C3   C4   121.59  3.000
 6JH  H9   C2   C1   120.64  3.000
 6JH  H9   C2   C3   120.43  3.000
 6JH  C1   C2   C3   118.94  3.000
 6JH  H10  C1   C    120.18  3.000
 6JH  H10  C1   C2   119.47  3.000
 6JH  C    C1   C2   120.35  3.000
 6JH  H11  C    C1   120.08  3.000
 6JH  H11  C    C5   120.09  3.000
 6JH  C1   C    C5   119.83  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
 6JH  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 6JH  CONST_02  C1   C    C5   C4     0.00   0.0  0
 6JH  CONST_03  C2   C1   C    C5     0.00   0.0  0
 6JH  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 6JH  CONST_05  C9   C10  N    C6     0.00   0.0  0
 6JH  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 6JH  CONST_07  N1   C11  C7   C6   180.00   0.0  0
 6JH  CONST_08  S    C11  C7   C6     0.00   0.0  0
 6JH  CONST_09  C8   C7   C11  N1     0.00   0.0  0
 6JH  CONST_10  C16  S    C11  N1     0.00   0.0  0
 6JH  CONST_11  C14  C13  C12  N1   180.00   0.0  0
 6JH  CONST_12  S    C16  C12  N1     0.00   0.0  0
 6JH  CONST_13  C15  C16  C12  N1   180.00   0.0  0
 6JH  CONST_14  C10  C9   C8   C7     0.00   0.0  0
 6JH  CONST_15  C10  N    C6   C7     0.00   0.0  0
 6JH  CONST_16  C12  N1   C11  C7   180.00   0.0  0
 6JH  CONST_17  C16  S    C11  C7   180.00   0.0  0
 6JH  CONST_18  N    C10  C9   C8     0.00   0.0  0
 6JH  CONST_19  N    C6   C7   C8     0.00   0.0  0
 6JH  CONST_20  S    C11  C7   C8   180.00   0.0  0
 6JH  CONST_21  C12  C13  C14  N2     0.00   0.0  0
 6JH  CONST_22  C12  C16  C15  N2     0.00   0.0  0
 6JH  CONST_23  S    C16  C15  N2   180.00   0.0  0
 6JH  CONST_24  C11  C7   C8   C9   180.00   0.0  0
 6JH  CONST_25  N    C6   C7   C11  180.00   0.0  0
 6JH  CONST_26  C13  C12  N1   C11  180.00   0.0  0
 6JH  CONST_27  C16  C12  N1   C11    0.00   0.0  0
 6JH  CONST_28  C12  C16  S    C11    0.00   0.0  0
 6JH  CONST_29  C15  C16  S    C11  180.00   0.0  0
 6JH  CONST_30  S    C11  N1   C12    0.00   0.0  0
 6JH  CONST_31  S    C16  C12  C13  180.00   0.0  0
 6JH  CONST_32  C15  C16  C12  C13    0.00   0.0  0
 6JH  CONST_33  C15  N2   C14  C13    0.00   0.0  0
 6JH  CONST_34  C16  C12  C13  C14    0.00   0.0  0
 6JH  CONST_35  C16  C15  N2   C14    0.00   0.0  0
 6JH  CONST_36  C    C1   C2   C3     0.00   0.0  0
 6JH  CONST_37  C    C5   C4   C3     0.00   0.0  0
 6JH  CONST_38  O    C3   C4   C5   180.00   0.0  0
 6JH  CONST_39  O    C6   C7   C8   180.00   0.0  0
 6JH  CONST_40  O    C6   N    C10  180.00   0.0  0
 6JH  CONST_41  O    C6   C7   C11    0.00   0.0  0
 6JH  CONST_42  C1   C2   C3   O    180.00   0.0  0
 6JH  CONST_43  H9   C2   C3   C4   180.00   0.0  0
 6JH  CONST_44  H11  C    C5   C4   180.00   0.0  0
 6JH  CONST_45  H10  C1   C    C5   180.00   0.0  0
 6JH  CONST_46  H5   C10  N    C6   180.00   0.0  0
 6JH  CONST_47  H3   C8   C7   C6   180.00   0.0  0
 6JH  CONST_48  H6   C13  C12  N1     0.00   0.0  0
 6JH  CONST_49  H4   C9   C8   C7   180.00   0.0  0
 6JH  CONST_50  H7   C14  C13  C12  180.00   0.0  0
 6JH  CONST_51  H8   C15  C16  C12  180.00   0.0  0
 6JH  CONST_52  H2   C5   C4   C3   180.00   0.0  0
 6JH  CONST_53  H1   C4   C3   C2   180.00   0.0  0
 6JH  Var_01    C2   C3   O    C6   -85.23  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
 6JH  plan-1  C6   0.020
 6JH  plan-1  C7   0.020
 6JH  plan-1  C8   0.020
 6JH  plan-1  C9   0.020
 6JH  plan-1  C10  0.020
 6JH  plan-1  C11  0.020
 6JH  plan-1  N    0.020
 6JH  plan-1  O    0.020
 6JH  plan-1  H3   0.020
 6JH  plan-1  H4   0.020
 6JH  plan-1  H5   0.020
 6JH  plan-2  C4   0.020
 6JH  plan-2  C5   0.020
 6JH  plan-2  O    0.020
 6JH  plan-2  C3   0.020
 6JH  plan-2  C2   0.020
 6JH  plan-2  C1   0.020
 6JH  plan-2  C    0.020
 6JH  plan-2  H1   0.020
 6JH  plan-2  H2   0.020
 6JH  plan-2  H9   0.020
 6JH  plan-2  H10  0.020
 6JH  plan-2  H11  0.020
 6JH  plan-3  N1   0.020
 6JH  plan-3  C7   0.020
 6JH  plan-3  N2   0.020
 6JH  plan-3  C11  0.020
 6JH  plan-3  C12  0.020
 6JH  plan-3  C13  0.020
 6JH  plan-3  C14  0.020
 6JH  plan-3  C15  0.020
 6JH  plan-3  C16  0.020
 6JH  plan-3  S    0.020
 6JH  plan-3  H6   0.020
 6JH  plan-3  H7   0.020
 6JH  plan-3  H8   0.020

