# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 23:26:19 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 7-methyl-N-(2-methylphenyl)[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Nc2ccccc2C)n3cnnc3n1
#
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
 64Q  64Q  7-methyl-N-(2-methylphenyl)[1,2,4]triazolo[4,3-a]pyrimidin-5-amine  ligand  31  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_64Q
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
 64Q  C10  C  CR16  0  -0.305   4.0432   0.2223  -0.0862
 64Q  C17  C  CR56  0   0.544  -2.3100   0.7682  -0.2548
 64Q  C02  C  CR6   0   0.277  -2.9752  -1.3309   0.2149
 64Q  C03  C  CR16  0  -0.485  -1.6369  -1.7884   0.1820
 64Q  C04  C  CR6   0   0.686  -0.6124  -0.9187  -0.0858
 64Q  N05  N  NH1   0  -0.749   0.6868  -1.2789  -0.1845
 64Q  C06  C  CR6   0   0.209   1.7878  -0.4977   0.2364
 64Q  C07  C  CR16  0  -0.268   1.6959   0.2956   1.3759
 64Q  C08  C  CR16  0  -0.268   2.7738   1.0750   1.7651
 64Q  C09  C  CR16  0  -0.243   3.9515   1.0383   1.0327
 64Q  C11  C  CR6   0   0.075   2.9678  -0.5527  -0.5112
 64Q  C12  C  CH3   0  -0.729   3.0624  -1.4138  -1.7338
 64Q  N13  N  N     0  -0.568  -0.9809   0.3808  -0.3358
 64Q  C14  C  CR15  0   0.077  -0.3135   1.5192  -0.6995
 64Q  N15  N  N     0  -0.302  -1.1626   2.4936  -0.8073
 64Q  N16  N  N     0  -0.366  -2.4042   2.0475  -0.5298
 64Q  N18  N  N     0  -0.473  -3.3081  -0.0790   0.0173
 64Q  H1   H  HCR6  0   0.256   4.9651   0.1942  -0.6543
 64Q  H2   H  HCH3  0   0.263  -3.9407  -2.6865   1.5475
 64Q  H3   H  HCH3  0   0.258  -5.0399  -1.8547   0.4364
 64Q  H4   H  HCH3  0   0.259  -3.9998  -3.1766  -0.1328
 64Q  H5   H  HCR6  0   0.293  -1.4126  -2.8231   0.3985
 64Q  H6   H  HNH1  0   0.422   0.8352  -2.2787  -0.2089
 64Q  H7   H  HCR6  0   0.278   0.7854   0.2993   1.9631
 64Q  H8   H  HCR6  0   0.264   2.6963   1.6949   2.6485
 64Q  H9   H  HCR6  0   0.260   4.7975   1.6432   1.3312
 64Q  H10  H  HCH3  0   0.252   3.0607  -2.4770  -1.4821
 64Q  H11  H  HCH3  0   0.250   2.2180  -1.2452  -2.4034
 64Q  H12  H  HCH3  0   0.255   3.9803  -1.2134  -2.2832
 64Q  H13  H  HCR5  0   0.313   0.7430   1.5824  -0.8922
 64Q  C01  C  CH3   0  -0.735  -4.0577  -2.3116   0.5289

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
 64Q  C12  C11  single    1.498  0.020  1.498
 64Q  C01  C02  single    1.494  0.020  1.494
 64Q  C02  C03  aromatic  1.415  0.020  1.415
 64Q  C02  N18  aromatic  1.310  0.020  1.310
 64Q  C10  C11  aromatic  1.392  0.020  1.392
 64Q  C10  C09  aromatic  1.388  0.020  1.388
 64Q  C11  C06  aromatic  1.398  0.020  1.398
 64Q  C03  C04  aromatic  1.370  0.020  1.370
 64Q  N18  C17  aromatic  1.337  0.020  1.337
 64Q  C09  C08  aromatic  1.387  0.020  1.387
 64Q  C04  N05  single    1.352  0.020  1.352
 64Q  C04  N13  aromatic  1.374  0.020  1.374
 64Q  C17  N13  aromatic  1.387  0.020  1.387
 64Q  C17  N16  aromatic  1.312  0.020  1.312
 64Q  C06  N05  single    1.414  0.020  1.414
 64Q  C06  C07  aromatic  1.391  0.020  1.391
 64Q  N13  C14  aromatic  1.369  0.020  1.369
 64Q  N16  N15  aromatic  1.348  0.020  1.348
 64Q  C08  C07  aromatic  1.386  0.020  1.386
 64Q  C14  N15  aromatic  1.297  0.020  1.297
 64Q  C10  H1   single    0.930  0.020  1.080
 64Q  C01  H2   single    0.970  0.020  1.090
 64Q  C01  H3   single    0.970  0.020  1.090
 64Q  C01  H4   single    0.970  0.020  1.090
 64Q  C03  H5   single    0.930  0.020  1.080
 64Q  N05  H6   single    0.890  0.020  1.040
 64Q  C07  H7   single    0.930  0.020  1.080
 64Q  C08  H8   single    0.930  0.020  1.080
 64Q  C09  H9   single    0.930  0.020  1.080
 64Q  C12  H10  single    0.970  0.020  1.090
 64Q  C12  H11  single    0.970  0.020  1.090
 64Q  C12  H12  single    0.970  0.020  1.090
 64Q  C14  H13  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
 64Q  H1   C10  C11  118.88  3.000
 64Q  H1   C10  C09  119.62  3.000
 64Q  C11  C10  C09  121.50  3.000
 64Q  N18  C17  N16  127.37  3.000
 64Q  N16  C17  N13  109.21  3.000
 64Q  N18  C17  N13  123.38  3.000
 64Q  N18  C02  C03  123.08  3.000
 64Q  N18  C02  C01  118.34  3.000
 64Q  C03  C02  C01  118.55  3.000
 64Q  H5   C03  C04  119.45  3.000
 64Q  H5   C03  C02  120.09  3.000
 64Q  C04  C03  C02  120.43  3.000
 64Q  N13  C04  N05  119.78  3.000
 64Q  N13  C04  C03  115.81  3.000
 64Q  N05  C04  C03  124.31  3.000
 64Q  H6   N05  C06  116.05  3.000
 64Q  H6   N05  C04  113.98  3.000
 64Q  C06  N05  C04  125.40  3.000
 64Q  C11  C06  C07  121.07  3.000
 64Q  C07  C06  N05  120.48  3.000
 64Q  C11  C06  N05  118.44  3.000
 64Q  H7   C07  C08  119.96  3.000
 64Q  H7   C07  C06  120.09  3.000
 64Q  C08  C07  C06  119.95  3.000
 64Q  H8   C08  C09  120.46  3.000
 64Q  H8   C08  C07  119.72  3.000
 64Q  C09  C08  C07  119.80  3.000
 64Q  H9   C09  C08  120.22  3.000
 64Q  H9   C09  C10  119.96  3.000
 64Q  C08  C09  C10  119.82  3.000
 64Q  C12  C11  C06  120.81  3.000
 64Q  C06  C11  C10  117.83  3.000
 64Q  C12  C11  C10  121.35  3.000
 64Q  H12  C12  H11  108.33  3.000
 64Q  H12  C12  H10  107.27  3.000
 64Q  H11  C12  H10  106.89  3.000
 64Q  H12  C12  C11  111.06  3.000
 64Q  H11  C12  C11  111.29  3.000
 64Q  H10  C12  C11  111.79  3.000
 64Q  C14  N13  C04  134.77  3.000
 64Q  C14  N13  C17  104.50  3.000
 64Q  C04  N13  C17  120.72  3.000
 64Q  H13  C14  N15  125.72  3.000
 64Q  H13  C14  N13  125.12  3.000
 64Q  N15  C14  N13  109.13  3.000
 64Q  N16  N15  C14  109.71  3.000
 64Q  N15  N16  C17  107.44  3.000
 64Q  C02  N18  C17  116.51  3.000
 64Q  H4   C01  H3   109.25  3.000
 64Q  H4   C01  H2   106.74  3.000
 64Q  H3   C01  H2   108.70  3.000
 64Q  H4   C01  C02  110.77  3.000
 64Q  H3   C01  C02  111.15  3.000
 64Q  H2   C01  C02  110.11  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
 64Q  CONST_01  C07  C06  C11  C10     0.00   0.0  0
 64Q  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 64Q  CONST_03  C03  C02  N18  C17     0.00   0.0  0
 64Q  CONST_04  C03  C04  N13  C17     0.00   0.0  0
 64Q  CONST_05  N15  C14  N13  C17     0.00   0.0  0
 64Q  CONST_06  C14  N15  N16  C17     0.00   0.0  0
 64Q  CONST_07  N13  C04  C03  C02     0.00   0.0  0
 64Q  CONST_08  N13  C17  N18  C02     0.00   0.0  0
 64Q  CONST_09  N16  C17  N18  C02   180.00   0.0  0
 64Q  CONST_10  C14  N13  C04  C03   180.00   0.0  0
 64Q  CONST_11  N18  C02  C03  C04     0.00   0.0  0
 64Q  CONST_12  N18  C17  N13  C04     0.00   0.0  0
 64Q  CONST_13  N16  C17  N13  C04   180.00   0.0  0
 64Q  CONST_14  N15  C14  N13  C04   180.00   0.0  0
 64Q  CONST_15  C09  C10  C11  C06     0.00   0.0  0
 64Q  CONST_16  C09  C08  C07  C06     0.00   0.0  0
 64Q  CONST_17  C11  C10  C09  C08     0.00   0.0  0
 64Q  CONST_18  C11  C06  C07  C08     0.00   0.0  0
 64Q  CONST_19  N15  N16  C17  N13     0.00   0.0  0
 64Q  CONST_20  N16  N15  C14  N13     0.00   0.0  0
 64Q  CONST_21  N18  C17  N13  C14   180.00   0.0  0
 64Q  CONST_22  N16  C17  N13  C14     0.00   0.0  0
 64Q  CONST_23  N18  C17  N16  N15   180.00   0.0  0
 64Q  CONST_24  N05  C06  C11  C10   180.00   0.0  0
 64Q  CONST_25  C01  C02  N18  C17   180.00   0.0  0
 64Q  CONST_26  N05  C04  N13  C17   180.00   0.0  0
 64Q  CONST_27  C04  C03  C02  C01   180.00   0.0  0
 64Q  CONST_28  N05  C04  C03  C02   180.00   0.0  0
 64Q  CONST_29  C14  N13  C04  N05     0.00   0.0  0
 64Q  CONST_30  C08  C07  C06  N05   180.00   0.0  0
 64Q  CONST_31  C12  C11  C06  C07   180.00   0.0  0
 64Q  CONST_32  C12  C11  C10  C09   180.00   0.0  0
 64Q  CONST_33  H8   C08  C09  C10   180.00   0.0  0
 64Q  CONST_34  H13  C14  N13  C17   180.00   0.0  0
 64Q  CONST_35  H1   C10  C11  C06   180.00   0.0  0
 64Q  CONST_36  H9   C09  C08  C07   180.00   0.0  0
 64Q  CONST_37  H7   C07  C08  C09   180.00   0.0  0
 64Q  CONST_38  H5   C03  C04  N13   180.00   0.0  0
 64Q  Var_01    C06  N05  C04  C03  -144.49  30.0  2
 64Q  Var_02    C11  C06  N05  C04  -144.68  30.0  1
 64Q  Var_03    H10  C12  C11  C10   110.64  30.0  2
 64Q  Var_04    H2   C01  C02  C03    64.50  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
 64Q  plan-1  C10  0.020
 64Q  plan-1  N05  0.020
 64Q  plan-1  C06  0.020
 64Q  plan-1  C07  0.020
 64Q  plan-1  C08  0.020
 64Q  plan-1  C09  0.020
 64Q  plan-1  C11  0.020
 64Q  plan-1  C12  0.020
 64Q  plan-1  H1   0.020
 64Q  plan-1  H7   0.020
 64Q  plan-1  H8   0.020
 64Q  plan-1  H9   0.020
 64Q  plan-2  C17  0.020
 64Q  plan-2  C02  0.020
 64Q  plan-2  C03  0.020
 64Q  plan-2  C04  0.020
 64Q  plan-2  N05  0.020
 64Q  plan-2  N13  0.020
 64Q  plan-2  C14  0.020
 64Q  plan-2  N15  0.020
 64Q  plan-2  N16  0.020
 64Q  plan-2  N18  0.020
 64Q  plan-2  H5   0.020
 64Q  plan-2  H13  0.020
 64Q  plan-2  C01  0.020

