# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:42:30 2021
#   Inital geometry file: a 105 line input string
#   Ligand name: 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc([C@H](Cc2ccccc2)c3ccccc3)c4nn[nH]c4n1
#
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
 UEY  UEY  7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine  ligand  41  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UEY
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
 UEY  C13  C  CR16  0  -0.240  -8.8982  21.3578  -20.3453
 UEY  C18  C  CR16  0  -0.239  -4.7212  21.6855  -27.1586
 UEY  C17  C  CR16  0  -0.270  -3.3346  21.5992  -27.1837
 UEY  C16  C  CR16  0  -0.238  -2.6448  21.3410  -26.0076
 UEY  C15  C  CR16  0  -0.318  -3.3385  21.1734  -24.8158
 UEY  C19  C  CR16  0  -0.315  -5.4105  21.5148  -25.9666
 UEY  C11  C  CR16  0  -0.241  -6.8730  22.2343  -19.4013
 UEY  C12  C  CR16  0  -0.273  -8.1521  21.7186  -19.2316
 UEY  C1   C  CR16  0  -0.487  -7.2191  19.3176  -24.0438
 UEY  C2   C  CR6   0   0.492  -7.7092  17.9733  -23.9949
 UEY  N1   N  N     0  -0.491  -7.0877  16.9859  -23.3602
 UEY  C3   C  CR56  0   0.477  -5.9568  17.3587  -22.7752
 UEY  C4   C  CR56  0   0.009  -5.3867  18.6278  -22.7586
 UEY  C5   C  CR6   0   0.287  -6.0497  19.6729  -23.4262
 UEY  C6   C  CH1   0  -0.427  -5.4565  21.0586  -23.4658
 UEY  N2   N  NH2   0  -0.836  -8.8490  17.6706  -24.6523
 UEY  C7   C  CR6   0   0.196  -4.7271  21.2606  -24.7793
 UEY  C9   C  CR6   0   0.155  -7.0863  22.0222  -21.8025
 UEY  C10  C  CR16  0  -0.310  -6.3478  22.3835  -20.6768
 UEY  C14  C  CR16  0  -0.303  -8.3674  21.5093  -21.6201
 UEY  N3   N  NR15  0  -0.524  -5.0857  16.6229  -22.0568
 UEY  N4   N  N     0  -0.080  -4.0651  17.3743  -21.6338
 UEY  N5   N  N     0  -0.317  -4.2306  18.5737  -22.0448
 UEY  H1   H  HCR6  0   0.252  -9.8967  20.9580  -20.2219
 UEY  H2   H  HCR6  0   0.256  -5.2690  21.8879  -28.0700
 UEY  H3   H  HCR6  0   0.256  -2.7972  21.7333  -28.1135
 UEY  H4   H  HCR6  0   0.256  -1.5647  21.2719  -26.0150
 UEY  H5   H  HCR6  0   0.249  -2.7939  20.9693  -23.9013
 UEY  H6   H  HCR6  0   0.247  -6.4916  21.5790  -25.9734
 UEY  H7   H  HCR6  0   0.252  -6.2856  22.5233  -18.5388
 UEY  H8   H  HCR6  0   0.253  -8.5649  21.6015  -18.2379
 UEY  H9   H  HCR6  0   0.267  -7.8013  20.0469  -24.5934
 UEY  H10  H  HCH1  0   0.282  -4.7032  21.1068  -22.6744
 UEY  H11  H  HNH2  0   0.393  -9.2783  16.7777  -24.4787
 UEY  H12  H  HNH2  0   0.403  -9.4638  18.4071  -24.9520
 UEY  H13  H  HCH2  0   0.268  -5.9668  23.1228  -23.2516
 UEY  H14  H  HCH2  0   0.253  -7.2748  22.1798  -23.9281
 UEY  H15  H  HCR6  0   0.246  -5.3510  22.7920  -20.8017
 UEY  H16  H  HCR6  0   0.241  -8.9576  21.2256  -22.4835
 UEY  H17  H  HNR5  0   0.427  -5.1216  15.6423  -21.8210
 UEY  C8   C  CH2   0  -0.511  -6.4851  22.1640  -23.1740

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
 UEY  C18  C17  aromatic  1.389  0.020  1.389
 UEY  C18  C19  aromatic  1.388  0.020  1.388
 UEY  C17  C16  aromatic  1.388  0.020  1.388
 UEY  C19  C7   aromatic  1.393  0.020  1.393
 UEY  C16  C15  aromatic  1.389  0.020  1.389
 UEY  C7   C15  aromatic  1.392  0.020  1.392
 UEY  C7   C6   single    1.516  0.020  1.516
 UEY  N2   C2   single    1.350  0.020  1.350
 UEY  C2   C1   aromatic  1.432  0.020  1.432
 UEY  C2   N1   aromatic  1.328  0.020  1.328
 UEY  C1   C5   aromatic  1.369  0.020  1.369
 UEY  N1   C3   aromatic  1.327  0.020  1.327
 UEY  C5   C6   single    1.508  0.020  1.508
 UEY  C5   C4   aromatic  1.406  0.020  1.406
 UEY  C6   C8   single    1.538  0.020  1.538
 UEY  C3   C4   aromatic  1.391  0.020  1.391
 UEY  C3   N3   aromatic  1.348  0.020  1.348
 UEY  C8   C9   single    1.504  0.020  1.504
 UEY  C4   N5   aromatic  1.360  0.020  1.360
 UEY  N3   N4   aromatic  1.336  0.020  1.336
 UEY  N5   N4   aromatic  1.279  0.020  1.279
 UEY  C9   C14  aromatic  1.392  0.020  1.392
 UEY  C9   C10  aromatic  1.394  0.020  1.394
 UEY  C14  C13  aromatic  1.389  0.020  1.389
 UEY  C10  C11  aromatic  1.387  0.020  1.387
 UEY  C13  C12  aromatic  1.388  0.020  1.388
 UEY  C11  C12  aromatic  1.390  0.020  1.390
 UEY  C13  H1   single    0.930  0.020  1.080
 UEY  C18  H2   single    0.930  0.020  1.080
 UEY  C17  H3   single    0.930  0.020  1.080
 UEY  C16  H4   single    0.930  0.020  1.080
 UEY  C15  H5   single    0.930  0.020  1.080
 UEY  C19  H6   single    0.930  0.020  1.080
 UEY  C11  H7   single    0.930  0.020  1.080
 UEY  C12  H8   single    0.930  0.020  1.080
 UEY  C1   H9   single    0.930  0.020  1.080
 UEY  C6   H10  single    0.970  0.020  1.090
 UEY  N2   H11  single    0.890  0.020  1.040
 UEY  N2   H12  single    0.890  0.020  1.040
 UEY  C8   H13  single    0.970  0.020  1.090
 UEY  C8   H14  single    0.970  0.020  1.090
 UEY  C10  H15  single    0.930  0.020  1.080
 UEY  C14  H16  single    0.930  0.020  1.080
 UEY  N3   H17  single    0.860  0.020  1.020

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
 UEY  H1   C13  C14  119.82  3.000
 UEY  H1   C13  C12  120.01  3.000
 UEY  C14  C13  C12  120.16  3.000
 UEY  H2   C18  C19  119.66  3.000
 UEY  H2   C18  C17  120.10  3.000
 UEY  C19  C18  C17  120.24  3.000
 UEY  H3   C17  C16  120.29  3.000
 UEY  H3   C17  C18  120.22  3.000
 UEY  C16  C17  C18  119.49  3.000
 UEY  H4   C16  C15  119.77  3.000
 UEY  H4   C16  C17  120.14  3.000
 UEY  C15  C16  C17  120.09  3.000
 UEY  H5   C15  C7   119.41  3.000
 UEY  H5   C15  C16  119.72  3.000
 UEY  C7   C15  C16  120.87  3.000
 UEY  H6   C19  C7   120.38  3.000
 UEY  H6   C19  C18  118.90  3.000
 UEY  C7   C19  C18  120.72  3.000
 UEY  H7   C11  C10  119.88  3.000
 UEY  H7   C11  C12  120.08  3.000
 UEY  C10  C11  C12  120.04  3.000
 UEY  H8   C12  C11  120.22  3.000
 UEY  H8   C12  C13  120.23  3.000
 UEY  C11  C12  C13  119.55  3.000
 UEY  H9   C1   C5   120.88  3.000
 UEY  H9   C1   C2   117.75  3.000
 UEY  C5   C1   C2   121.37  3.000
 UEY  N2   C2   N1   117.46  3.000
 UEY  N1   C2   C1   123.65  3.000
 UEY  N2   C2   C1   118.87  3.000
 UEY  C3   N1   C2   113.62  3.000
 UEY  N3   C3   C4   103.10  3.000
 UEY  N3   C3   N1   129.25  3.000
 UEY  C4   C3   N1   127.65  3.000
 UEY  N5   C4   C5   132.82  3.000
 UEY  N5   C4   C3   108.56  3.000
 UEY  C5   C4   C3   118.62  3.000
 UEY  C6   C5   C4   120.66  3.000
 UEY  C4   C5   C1   115.08  3.000
 UEY  C6   C5   C1   124.23  3.000
 UEY  H10  C6   C8   106.96  3.000
 UEY  H10  C6   C7   106.84  3.000
 UEY  C8   C6   C7   112.98  3.000
 UEY  H10  C6   C5   107.00  3.000
 UEY  C8   C6   C5   113.11  3.000
 UEY  C7   C6   C5   109.54  3.000
 UEY  H12  N2   H11  116.17  3.000
 UEY  H12  N2   C2   119.82  3.000
 UEY  H11  N2   C2   118.38  3.000
 UEY  C6   C7   C19  121.78  3.000
 UEY  C6   C7   C15  119.63  3.000
 UEY  C19  C7   C15  118.58  3.000
 UEY  C14  C9   C10  118.50  3.000
 UEY  C10  C9   C8   120.01  3.000
 UEY  C14  C9   C8   121.47  3.000
 UEY  H15  C10  C9   119.44  3.000
 UEY  H15  C10  C11  119.62  3.000
 UEY  C9   C10  C11  120.93  3.000
 UEY  H16  C14  C9   119.56  3.000
 UEY  H16  C14  C13  119.64  3.000
 UEY  C9   C14  C13  120.81  3.000
 UEY  H17  N3   N4   119.98  3.000
 UEY  H17  N3   C3   129.19  3.000
 UEY  N4   N3   C3   110.83  3.000
 UEY  N5   N4   N3   109.08  3.000
 UEY  N4   N5   C4   108.43  3.000
 UEY  H14  C8   H13  106.34  3.000
 UEY  H14  C8   C9   109.99  3.000
 UEY  H13  C8   C9   109.70  3.000
 UEY  H14  C8   C6   111.29  3.000
 UEY  H13  C8   C6   107.46  3.000
 UEY  C9   C8   C6   111.87  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
 UEY  CONST_01  C10  C9   C14  C13     0.00   0.0  0
 UEY  CONST_02  C10  C11  C12  C13     0.00   0.0  0
 UEY  CONST_03  C15  C16  C17  C18     0.00   0.0  0
 UEY  CONST_04  C15  C7   C19  C18     0.00   0.0  0
 UEY  CONST_05  C7   C19  C18  C17     0.00   0.0  0
 UEY  CONST_06  C7   C15  C16  C17     0.00   0.0  0
 UEY  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 UEY  CONST_08  C19  C7   C15  C16     0.00   0.0  0
 UEY  CONST_09  C14  C9   C10  C11     0.00   0.0  0
 UEY  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 UEY  CONST_11  C9   C14  C13  C12     0.00   0.0  0
 UEY  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 UEY  CONST_13  C3   N1   C2   C1      0.00   0.0  0
 UEY  CONST_14  C3   C4   C5   C1      0.00   0.0  0
 UEY  CONST_15  N5   C4   C5   C1    180.00   0.0  0
 UEY  CONST_16  C4   C5   C1   C2      0.00   0.0  0
 UEY  CONST_17  C4   C3   N1   C2      0.00   0.0  0
 UEY  CONST_18  N3   C3   N1   C2    180.00   0.0  0
 UEY  CONST_19  C5   C1   C2   N1      0.00   0.0  0
 UEY  CONST_20  C5   C4   C3   N1      0.00   0.0  0
 UEY  CONST_21  N5   C4   C3   N1    180.00   0.0  0
 UEY  CONST_22  N4   N3   C3   N1    180.00   0.0  0
 UEY  CONST_23  N4   N5   C4   C3      0.00   0.0  0
 UEY  CONST_24  N5   N4   N3   C3      0.00   0.0  0
 UEY  CONST_25  N4   N3   C3   C4      0.00   0.0  0
 UEY  CONST_26  N3   N4   N5   C4      0.00   0.0  0
 UEY  CONST_27  N3   C3   C4   C5    180.00   0.0  0
 UEY  CONST_28  N4   N5   C4   C5    180.00   0.0  0
 UEY  CONST_29  N5   C4   C3   N3      0.00   0.0  0
 UEY  CONST_30  C8   C9   C14  C13   180.00   0.0  0
 UEY  CONST_31  C6   C7   C19  C18   180.00   0.0  0
 UEY  CONST_32  C6   C7   C15  C16   180.00   0.0  0
 UEY  CONST_33  C8   C9   C10  C11   180.00   0.0  0
 UEY  CONST_34  C6   C5   C1   C2    180.00   0.0  0
 UEY  CONST_35  N2   C2   N1   C3    180.00   0.0  0
 UEY  CONST_36  C6   C5   C4   C3    180.00   0.0  0
 UEY  CONST_37  N2   C2   C1   C5    180.00   0.0  0
 UEY  CONST_38  N5   C4   C5   C6      0.00   0.0  0
 UEY  CONST_39  H7   C11  C12  C13   180.00   0.0  0
 UEY  CONST_40  H4   C16  C17  C18   180.00   0.0  0
 UEY  CONST_41  H6   C19  C18  C17   180.00   0.0  0
 UEY  CONST_42  H5   C15  C16  C17   180.00   0.0  0
 UEY  CONST_43  H2   C18  C17  C16   180.00   0.0  0
 UEY  CONST_44  H3   C17  C16  C15   180.00   0.0  0
 UEY  CONST_45  H1   C13  C12  C11   180.00   0.0  0
 UEY  CONST_46  H16  C14  C13  C12   180.00   0.0  0
 UEY  CONST_47  H15  C10  C11  C12   180.00   0.0  0
 UEY  CONST_48  H9   C1   C2   N1    180.00   0.0  0
 UEY  CONST_49  H17  N3   C3   N1      0.00   0.0  0
 UEY  CONST_50  H8   C12  C11  C10   180.00   0.0  0
 UEY  CONST_51  H11  N2   C2   C1    180.00   0.0  0
 UEY  Var_01    C14  C9   C8   C6   -103.22  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UEY  chir_01  C6  C7  C5  C8  positiv

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
 UEY  plan-1  C18  0.020
 UEY  plan-1  C17  0.020
 UEY  plan-1  C16  0.020
 UEY  plan-1  C15  0.020
 UEY  plan-1  C19  0.020
 UEY  plan-1  C6   0.020
 UEY  plan-1  C7   0.020
 UEY  plan-1  H2   0.020
 UEY  plan-1  H3   0.020
 UEY  plan-1  H4   0.020
 UEY  plan-1  H5   0.020
 UEY  plan-1  H6   0.020
 UEY  plan-2  C13  0.020
 UEY  plan-2  C11  0.020
 UEY  plan-2  C12  0.020
 UEY  plan-2  C9   0.020
 UEY  plan-2  C10  0.020
 UEY  plan-2  C14  0.020
 UEY  plan-2  H1   0.020
 UEY  plan-2  H7   0.020
 UEY  plan-2  H8   0.020
 UEY  plan-2  H15  0.020
 UEY  plan-2  H16  0.020
 UEY  plan-2  C8   0.020
 UEY  plan-3  C1   0.020
 UEY  plan-3  C2   0.020
 UEY  plan-3  N1   0.020
 UEY  plan-3  C3   0.020
 UEY  plan-3  C4   0.020
 UEY  plan-3  C5   0.020
 UEY  plan-3  C6   0.020
 UEY  plan-3  N2   0.020
 UEY  plan-3  N3   0.020
 UEY  plan-3  N4   0.020
 UEY  plan-3  N5   0.020
 UEY  plan-3  H9   0.020
 UEY  plan-3  H17  0.020
 UEY  plan-4  C2   0.020
 UEY  plan-4  N2   0.020
 UEY  plan-4  H11  0.020
 UEY  plan-4  H12  0.020

