# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 06:58:53 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O(c1ccccc1)c2ccccc2c3sc4nncn4n3
#
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
 6JJ  6JJ  6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole  ligand  31  21  .  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_6JJ
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
 6JJ  C4   C  CR16  0  -0.295  -3.1270  -1.0131  -1.1906
 6JJ  C5   C  CR16  0  -0.254  -4.3807  -1.5959  -1.3120
 6JJ  C6   C  CR6   0   0.372  -1.1356   1.0001   0.1492
 6JJ  N1   N  N     0  -0.301   2.5972  -1.1299   0.2113
 6JJ  C7   C  CR16  0  -0.334  -2.1904   1.9045   0.2076
 6JJ  C8   C  CR16  0  -0.238  -1.9407   3.2665   0.1506
 6JJ  N2   N  N     0  -0.311   4.3974  -2.2807  -0.0762
 6JJ  C9   C  CR16  0  -0.257  -0.6445   3.7472   0.0309
 6JJ  C10  C  CR16  0  -0.293   0.4037   2.8483  -0.0321
 6JJ  C11  C  CR6   0  -0.006   0.1813   1.4708   0.0233
 6JJ  C12  C  CR5   0   0.081   1.3179   0.5613  -0.0685
 6JJ  N3   N  N     0  -0.335   4.5344  -1.1352  -0.8044
 6JJ  C13  C  CR15  0   0.095   3.2437  -2.2776   0.5293
 6JJ  C14  C  CR55  0   0.268   3.4398  -0.4623  -0.6143
 6JJ  N    N  N     0  -0.195   1.4173  -0.5733   0.5277
 6JJ  S    S  S2    0   0.224   2.6967   1.0172  -1.0859
 6JJ  O    O  O2    0  -0.501  -1.3088  -0.3367   0.2034
 6JJ  C3   C  CR6   0   0.301  -2.5740  -0.8645   0.0724
 6JJ  C2   C  CR16  0  -0.302  -3.2471  -1.2830   1.2087
 6JJ  C1   C  CR16  0  -0.254  -4.5001  -1.8669   1.0735
 6JJ  C    C  CR16  0  -0.253  -5.0693  -2.0226  -0.1833
 6JJ  H1   H  HCR6  0   0.278  -2.5837  -0.6858  -2.0682
 6JJ  H2   H  HCR6  0   0.267  -4.8176  -1.7201  -2.2940
 6JJ  H3   H  HCR6  0   0.291  -3.2093   1.5538   0.3012
 6JJ  H4   H  HCR6  0   0.277  -2.7727   3.9558   0.2033
 6JJ  H5   H  HCR6  0   0.270  -0.4512   4.8099  -0.0064
 6JJ  H6   H  HCR6  0   0.273   1.4169   3.2240  -0.1069
 6JJ  H7   H  HCR5  0   0.326   2.8473  -3.0411   1.1775
 6JJ  H8   H  HCR6  0   0.276  -2.7969  -1.1562   2.1849
 6JJ  H9   H  HCR6  0   0.266  -5.0314  -2.1969   1.9564
 6JJ  H10  H  HCR6  0   0.263  -6.0446  -2.4800  -0.2848

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
 6JJ  C9   C8   aromatic  1.388  0.020  1.388
 6JJ  C9   C10  aromatic  1.382  0.020  1.382
 6JJ  C8   C7   aromatic  1.386  0.020  1.386
 6JJ  C10  C11  aromatic  1.396  0.020  1.396
 6JJ  C7   C6   aromatic  1.391  0.020  1.391
 6JJ  C11  C6   aromatic  1.404  0.020  1.404
 6JJ  C11  C12  single    1.459  0.020  1.459
 6JJ  C6   O    single    1.349  0.020  1.349
 6JJ  C4   C5   aromatic  1.388  0.020  1.388
 6JJ  C4   C3   aromatic  1.387  0.020  1.387
 6JJ  C5   C    aromatic  1.389  0.020  1.389
 6JJ  N    C12  aromatic  1.286  0.020  1.286
 6JJ  N    N1   aromatic  1.342  0.020  1.342
 6JJ  C12  S    aromatic  1.773  0.020  1.773
 6JJ  C3   O    single    1.377  0.020  1.377
 6JJ  C3   C2   aromatic  1.385  0.020  1.385
 6JJ  C    C1   aromatic  1.388  0.020  1.388
 6JJ  C2   C1   aromatic  1.389  0.020  1.389
 6JJ  N1   C13  aromatic  1.355  0.020  1.355
 6JJ  N1   C14  aromatic  1.355  0.020  1.355
 6JJ  S    C14  aromatic  1.721  0.020  1.721
 6JJ  C13  N2   aromatic  1.303  0.020  1.303
 6JJ  C14  N3   aromatic  1.299  0.020  1.299
 6JJ  N2   N3   aromatic  1.364  0.020  1.364
 6JJ  C4   H1   single    0.930  0.020  1.080
 6JJ  C5   H2   single    0.930  0.020  1.080
 6JJ  C7   H3   single    0.930  0.020  1.080
 6JJ  C8   H4   single    0.930  0.020  1.080
 6JJ  C9   H5   single    0.930  0.020  1.080
 6JJ  C10  H6   single    0.930  0.020  1.080
 6JJ  C13  H7   single    0.930  0.020  1.080
 6JJ  C2   H8   single    0.930  0.020  1.080
 6JJ  C1   H9   single    0.930  0.020  1.080
 6JJ  C    H10  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
 6JJ  H1   C4   C3   120.38  3.000
 6JJ  H1   C4   C5   120.61  3.000
 6JJ  C3   C4   C5   119.00  3.000
 6JJ  H2   C5   C    120.13  3.000
 6JJ  H2   C5   C4   119.49  3.000
 6JJ  C    C5   C4   120.37  3.000
 6JJ  O    C6   C11  117.14  3.000
 6JJ  O    C6   C7   123.05  3.000
 6JJ  C11  C6   C7   119.81  3.000
 6JJ  N    N1   C14  119.06  3.000
 6JJ  C14  N1   C13  105.28  3.000
 6JJ  N    N1   C13  135.66  3.000
 6JJ  H3   C7   C8   119.47  3.000
 6JJ  H3   C7   C6   120.48  3.000
 6JJ  C8   C7   C6   120.05  3.000
 6JJ  H4   C8   C9   120.12  3.000
 6JJ  H4   C8   C7   119.06  3.000
 6JJ  C9   C8   C7   120.82  3.000
 6JJ  C13  N2   N3   109.57  3.000
 6JJ  H5   C9   C10  120.15  3.000
 6JJ  H5   C9   C8   120.71  3.000
 6JJ  C10  C9   C8   119.14  3.000
 6JJ  H6   C10  C11  119.59  3.000
 6JJ  H6   C10  C9   119.14  3.000
 6JJ  C11  C10  C9   121.26  3.000
 6JJ  C12  C11  C10  119.25  3.000
 6JJ  C12  C11  C6   121.83  3.000
 6JJ  C10  C11  C6   118.92  3.000
 6JJ  S    C12  N    115.65  3.000
 6JJ  S    C12  C11  118.80  3.000
 6JJ  N    C12  C11  125.55  3.000
 6JJ  C14  N3   N2   105.80  3.000
 6JJ  H7   C13  N2   127.15  3.000
 6JJ  H7   C13  N1   124.47  3.000
 6JJ  N2   C13  N1   108.38  3.000
 6JJ  S    C14  N3   140.26  3.000
 6JJ  N3   C14  N1   110.97  3.000
 6JJ  S    C14  N1   108.77  3.000
 6JJ  C12  N    N1   108.94  3.000
 6JJ  C14  S    C12   87.57  3.000
 6JJ  C3   O    C6   119.60  3.000
 6JJ  C2   C3   O    118.96  3.000
 6JJ  C2   C3   C4   121.39  3.000
 6JJ  O    C3   C4   119.60  3.000
 6JJ  H8   C2   C1   120.81  3.000
 6JJ  H8   C2   C3   120.15  3.000
 6JJ  C1   C2   C3   119.04  3.000
 6JJ  H9   C1   C    120.21  3.000
 6JJ  H9   C1   C2   119.45  3.000
 6JJ  C    C1   C2   120.34  3.000
 6JJ  H10  C    C1   120.13  3.000
 6JJ  H10  C    C5   120.02  3.000
 6JJ  C1   C    C5   119.85  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
 6JJ  CONST_01  C1   C    C5   C4      0.00   0.0  0
 6JJ  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 6JJ  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 6JJ  CONST_04  C2   C1   C    C5      0.00   0.0  0
 6JJ  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 6JJ  CONST_06  C9   C10  C11  C6      0.00   0.0  0
 6JJ  CONST_09  C11  C12  N    N1    180.00   0.0  0
 6JJ  CONST_10  S    C12  N    N1      0.00   0.0  0
 6JJ  CONST_11  N3   N2   C13  N1      0.00   0.0  0
 6JJ  CONST_12  C12  S    C14  N1      0.00   0.0  0
 6JJ  CONST_13  N2   N3   C14  N1      0.00   0.0  0
 6JJ  CONST_14  C10  C9   C8   C7      0.00   0.0  0
 6JJ  CONST_15  C10  C11  C6   C7      0.00   0.0  0
 6JJ  CONST_16  C12  C11  C6   C7    180.00   0.0  0
 6JJ  CONST_17  C11  C10  C9   C8      0.00   0.0  0
 6JJ  CONST_18  C11  C6   C7   C8      0.00   0.0  0
 6JJ  CONST_19  N    N1   C13  N2    180.00   0.0  0
 6JJ  CONST_20  C14  N1   C13  N2      0.00   0.0  0
 6JJ  CONST_21  S    C14  N3   N2    180.00   0.0  0
 6JJ  CONST_22  C12  C11  C10  C9    180.00   0.0  0
 6JJ  CONST_25  C14  S    C12  C11   180.00   0.0  0
 6JJ  CONST_26  C13  N1   N    C12   180.00   0.0  0
 6JJ  CONST_27  C14  N1   N    C12     0.00   0.0  0
 6JJ  CONST_28  N3   C14  S    C12   180.00   0.0  0
 6JJ  CONST_29  N    N1   C14  N3    180.00   0.0  0
 6JJ  CONST_30  C13  N1   C14  N3      0.00   0.0  0
 6JJ  CONST_31  S    C14  N1   C13   180.00   0.0  0
 6JJ  CONST_32  C14  N3   N2   C13     0.00   0.0  0
 6JJ  CONST_33  N    C12  S    C14     0.00   0.0  0
 6JJ  CONST_34  S    C14  N1   N       0.00   0.0  0
 6JJ  CONST_35  C    C5   C4   C3      0.00   0.0  0
 6JJ  CONST_36  C    C1   C2   C3      0.00   0.0  0
 6JJ  CONST_37  O    C3   C4   C5    180.00   0.0  0
 6JJ  CONST_38  O    C6   C7   C8    180.00   0.0  0
 6JJ  CONST_39  O    C6   C11  C10   180.00   0.0  0
 6JJ  CONST_40  O    C6   C11  C12     0.00   0.0  0
 6JJ  CONST_41  C1   C2   C3   O     180.00   0.0  0
 6JJ  CONST_42  H10  C    C5   C4    180.00   0.0  0
 6JJ  CONST_43  H8   C2   C3   C4    180.00   0.0  0
 6JJ  CONST_44  H9   C1   C    C5    180.00   0.0  0
 6JJ  CONST_45  H4   C8   C7   C6    180.00   0.0  0
 6JJ  CONST_46  H6   C10  C11  C6    180.00   0.0  0
 6JJ  CONST_47  H5   C9   C8   C7    180.00   0.0  0
 6JJ  CONST_48  H3   C7   C8   C9    180.00   0.0  0
 6JJ  CONST_49  H7   C13  N2   N3    180.00   0.0  0
 6JJ  CONST_50  H2   C5   C4   C3    180.00   0.0  0
 6JJ  CONST_51  H1   C4   C3   C2    180.00   0.0  0
 6JJ  Var_01    C2   C3   O    C6   -101.79  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
 6JJ  plan-1  C4   0.020
 6JJ  plan-1  C5   0.020
 6JJ  plan-1  O    0.020
 6JJ  plan-1  C3   0.020
 6JJ  plan-1  C2   0.020
 6JJ  plan-1  C1   0.020
 6JJ  plan-1  C    0.020
 6JJ  plan-1  H1   0.020
 6JJ  plan-1  H2   0.020
 6JJ  plan-1  H8   0.020
 6JJ  plan-1  H9   0.020
 6JJ  plan-1  H10  0.020
 6JJ  plan-2  C6   0.020
 6JJ  plan-2  C7   0.020
 6JJ  plan-2  C8   0.020
 6JJ  plan-2  C9   0.020
 6JJ  plan-2  C10  0.020
 6JJ  plan-2  C11  0.020
 6JJ  plan-2  C12  0.020
 6JJ  plan-2  O    0.020
 6JJ  plan-2  H3   0.020
 6JJ  plan-2  H4   0.020
 6JJ  plan-2  H5   0.020
 6JJ  plan-2  H6   0.020
 6JJ  plan-3  N1   0.020
 6JJ  plan-3  N2   0.020
 6JJ  plan-3  C11  0.020
 6JJ  plan-3  C12  0.020
 6JJ  plan-3  N3   0.020
 6JJ  plan-3  C13  0.020
 6JJ  plan-3  C14  0.020
 6JJ  plan-3  N    0.020
 6JJ  plan-3  S    0.020
 6JJ  plan-3  H7   0.020

