# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:44:16 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1ccc(cc1)c2cccc3ncnn23
#
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
 8UY  8UY  4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile  ligand  25  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8UY
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
 8UY  N1   N  NS    0  -0.246   5.8403  -0.4534  -0.0483
 8UY  C4   C  CR16  0  -0.225   2.7410   0.8904   0.8226
 8UY  C5   C  CR16  0  -0.279   1.3736   1.0961   0.8202
 8UY  C6   C  CR6   0   0.074   0.5457   0.3603  -0.0274
 8UY  C7   C  CR16  0  -0.250   1.1074  -0.5934  -0.8781
 8UY  C8   C  CR16  0  -0.230   2.4732  -0.8008  -0.8875
 8UY  C10  C  CR16  0  -0.416  -1.3945   1.9274  -0.0625
 8UY  C13  C  CR56  0   0.542  -3.1637  -0.1739  -0.0633
 8UY  C15  C  CR15  0   0.020  -2.7332  -2.2132   0.0168
 8UY  C3   C  CR6   0   0.003   3.2911  -0.0605  -0.0337
 8UY  C9   C  CR6   0   0.388  -0.8947   0.6556  -0.0387
 8UY  C11  C  CR16  0  -0.128  -2.7851   2.1699  -0.0899
 8UY  C12  C  CR16  0  -0.405  -3.6746   1.1347  -0.0956
 8UY  N14  N  N     0  -0.485  -3.7607  -1.3582  -0.0315
 8UY  N16  N  N     0  -0.276  -1.5313  -1.6729   0.0198
 8UY  N17  N  N     0  -0.428  -1.8039  -0.3635  -0.0384
 8UY  H1   H  HCR6  0   0.288   3.3757   1.4581   1.4885
 8UY  H2   H  HCR6  0   0.282   0.9462   1.8265   1.4942
 8UY  H3   H  HCR6  0   0.276   0.4835  -1.1645  -1.5496
 8UY  H4   H  HCR6  0   0.288   2.9057  -1.5316  -1.5570
 8UY  H5   H  HCR6  0   0.293  -0.7037   2.7574  -0.0849
 8UY  H6   H  HCR5  0   0.279  -2.8584  -3.2851   0.0545
 8UY  H7   H  HCR6  0   0.285  -3.1390   3.1912  -0.1141
 8UY  H8   H  HCR6  0   0.289  -4.7438   1.2865  -0.1179
 8UY  C2   C  CSP   0   0.059   4.7017  -0.2779  -0.0401

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
 8UY  N1   C2   triple    1.152  0.020  1.152
 8UY  C2   C3   single    1.427  0.020  1.427
 8UY  C3   C4   aromatic  1.393  0.020  1.393
 8UY  C3   C8   aromatic  1.395  0.020  1.395
 8UY  C4   C5   aromatic  1.383  0.020  1.383
 8UY  C8   C7   aromatic  1.381  0.020  1.381
 8UY  C5   C6   aromatic  1.395  0.020  1.395
 8UY  C7   C6   aromatic  1.396  0.020  1.396
 8UY  C6   C9   single    1.470  0.020  1.470
 8UY  C9   C10  aromatic  1.367  0.020  1.367
 8UY  C9   N17  aromatic  1.366  0.020  1.366
 8UY  C10  C11  aromatic  1.412  0.020  1.412
 8UY  N17  N16  aromatic  1.339  0.020  1.339
 8UY  N17  C13  aromatic  1.373  0.020  1.373
 8UY  N16  C15  aromatic  1.318  0.020  1.318
 8UY  C11  C12  aromatic  1.365  0.020  1.365
 8UY  C13  C12  aromatic  1.405  0.020  1.405
 8UY  C13  N14  aromatic  1.327  0.020  1.327
 8UY  C15  N14  aromatic  1.338  0.020  1.338
 8UY  C4   H1   single    0.930  0.020  1.080
 8UY  C5   H2   single    0.930  0.020  1.080
 8UY  C7   H3   single    0.930  0.020  1.080
 8UY  C8   H4   single    0.930  0.020  1.080
 8UY  C10  H5   single    0.930  0.020  1.080
 8UY  C15  H6   single    0.930  0.020  1.080
 8UY  C11  H7   single    0.930  0.020  1.080
 8UY  C12  H8   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
 8UY  H1   C4   C3   120.35  3.000
 8UY  H1   C4   C5   120.24  3.000
 8UY  C3   C4   C5   119.41  3.000
 8UY  H2   C5   C6   120.02  3.000
 8UY  H2   C5   C4   119.34  3.000
 8UY  C6   C5   C4   120.63  3.000
 8UY  C9   C6   C7   121.78  3.000
 8UY  C9   C6   C5   118.69  3.000
 8UY  C7   C6   C5   119.47  3.000
 8UY  H3   C7   C8   119.18  3.000
 8UY  H3   C7   C6   120.51  3.000
 8UY  C8   C7   C6   120.30  3.000
 8UY  H4   C8   C3   120.20  3.000
 8UY  H4   C8   C7   120.08  3.000
 8UY  C3   C8   C7   119.72  3.000
 8UY  H5   C10  C11  119.84  3.000
 8UY  H5   C10  C9   118.79  3.000
 8UY  C11  C10  C9   121.36  3.000
 8UY  N17  C13  N14  108.78  3.000
 8UY  N14  C13  C12  131.94  3.000
 8UY  N17  C13  C12  119.28  3.000
 8UY  H6   C15  N16  120.84  3.000
 8UY  H6   C15  N14  123.14  3.000
 8UY  N16  C15  N14  116.01  3.000
 8UY  C2   C3   C8   119.72  3.000
 8UY  C8   C3   C4   120.47  3.000
 8UY  C2   C3   C4   119.81  3.000
 8UY  N17  C9   C10  116.80  3.000
 8UY  N17  C9   C6   120.15  3.000
 8UY  C10  C9   C6   123.04  3.000
 8UY  H7   C11  C12  120.21  3.000
 8UY  H7   C11  C10  119.02  3.000
 8UY  C12  C11  C10  120.77  3.000
 8UY  H8   C12  C11  122.58  3.000
 8UY  H8   C12  C13  119.43  3.000
 8UY  C11  C12  C13  117.99  3.000
 8UY  C15  N14  C13  103.05  3.000
 8UY  N17  N16  C15  102.43  3.000
 8UY  N16  N17  C9   126.46  3.000
 8UY  N16  N17  C13  109.72  3.000
 8UY  C9   N17  C13  123.79  3.000
 8UY  C3   C2   N1   180.00  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
 8UY  CONST_01  C7   C8   C3   C4     0.00  0.0  0
 8UY  CONST_02  C7   C6   C5   C4     0.00  0.0  0
 8UY  CONST_03  C9   C6   C5   C4   180.00  0.0  0
 8UY  CONST_04  C8   C3   C4   C5     0.00  0.0  0
 8UY  CONST_05  C8   C7   C6   C5     0.00  0.0  0
 8UY  CONST_08  C3   C4   C5   C6     0.00  0.0  0
 8UY  CONST_09  C3   C8   C7   C6     0.00  0.0  0
 8UY  CONST_10  C11  C10  C9   C6   180.00  0.0  0
 8UY  CONST_11  N16  N17  C9   C6     0.00  0.0  0
 8UY  CONST_12  C13  N17  C9   C6   180.00  0.0  0
 8UY  CONST_15  C9   C6   C7   C8   180.00  0.0  0
 8UY  CONST_16  N16  N17  C9   C10  180.00  0.0  0
 8UY  CONST_17  C13  N17  C9   C10    0.00  0.0  0
 8UY  CONST_18  C13  C12  C11  C10    0.00  0.0  0
 8UY  CONST_19  C15  N16  N17  C13    0.00  0.0  0
 8UY  CONST_20  N16  C15  N14  C13    0.00  0.0  0
 8UY  CONST_21  C9   N17  N16  C15  180.00  0.0  0
 8UY  CONST_22  N17  C13  N14  C15    0.00  0.0  0
 8UY  CONST_23  C12  C13  N14  C15  180.00  0.0  0
 8UY  CONST_24  C12  C11  C10  C9     0.00  0.0  0
 8UY  CONST_25  C12  C13  N17  C9     0.00  0.0  0
 8UY  CONST_26  N14  C13  N17  C9   180.00  0.0  0
 8UY  CONST_27  N17  C9   C10  C11    0.00  0.0  0
 8UY  CONST_28  N17  C13  C12  C11    0.00  0.0  0
 8UY  CONST_29  N14  C13  C12  C11  180.00  0.0  0
 8UY  CONST_30  N16  N17  C13  C12  180.00  0.0  0
 8UY  CONST_31  N16  N17  C13  N14    0.00  0.0  0
 8UY  CONST_32  N17  N16  C15  N14    0.00  0.0  0
 8UY  CONST_33  C2   C3   C4   C5   180.00  0.0  0
 8UY  CONST_34  C2   C3   C8   C7   180.00  0.0  0
 8UY  CONST_35  H4   C8   C3   C4   180.00  0.0  0
 8UY  CONST_36  H3   C7   C6   C5   180.00  0.0  0
 8UY  CONST_37  H1   C4   C5   C6   180.00  0.0  0
 8UY  CONST_38  H5   C10  C9   C6     0.00  0.0  0
 8UY  CONST_39  H2   C5   C6   C7   180.00  0.0  0
 8UY  CONST_40  H8   C12  C11  C10  180.00  0.0  0
 8UY  CONST_41  H7   C11  C12  C13  180.00  0.0  0
 8UY  CONST_42  H6   C15  N14  C13  180.00  0.0  0

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
 8UY  plan-1  N1   0.020
 8UY  plan-1  C4   0.020
 8UY  plan-1  C5   0.020
 8UY  plan-1  C6   0.020
 8UY  plan-1  C7   0.020
 8UY  plan-1  C8   0.020
 8UY  plan-1  C3   0.020
 8UY  plan-1  C9   0.020
 8UY  plan-1  H1   0.020
 8UY  plan-1  H2   0.020
 8UY  plan-1  H3   0.020
 8UY  plan-1  H4   0.020
 8UY  plan-1  C2   0.020
 8UY  plan-2  C6   0.020
 8UY  plan-2  C10  0.020
 8UY  plan-2  C13  0.020
 8UY  plan-2  C15  0.020
 8UY  plan-2  C9   0.020
 8UY  plan-2  C11  0.020
 8UY  plan-2  C12  0.020
 8UY  plan-2  N14  0.020
 8UY  plan-2  N16  0.020
 8UY  plan-2  N17  0.020
 8UY  plan-2  H5   0.020
 8UY  plan-2  H6   0.020
 8UY  plan-2  H7   0.020
 8UY  plan-2  H8   0.020

