# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 03:07:26 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23
#
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
 25K  25K  N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine  ligand  37  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_25K
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
 25K  C10  C  CH3   0  -0.724   1.5628   3.4835   0.9495
 25K  C9   C  CR6   0   0.253   1.8856   2.0715   0.5740
 25K  C8   C  CR16  0  -0.475   0.9255   1.0736   0.7633
 25K  N1   N  N     0  -0.486   3.0913   1.8413   0.0805
 25K  C11  C  CR56  0   0.570   3.3623   0.5768  -0.2146
 25K  N4   N  N     0  -0.439   2.4577  -0.4547  -0.0508
 25K  N3   N  N     0  -0.284   3.0410  -1.6269  -0.3759
 25K  C12  C  CR15  0   0.041   4.2422  -1.2450  -0.7386
 25K  N2   N  N     0  -0.506   4.4977   0.0691  -0.6670
 25K  C7   C  CR6   0   0.726   1.1970  -0.2518   0.4322
 25K  N    N  NT    0  -0.481   0.3334  -1.2673   0.5768
 25K  C6   C  CH3   0  -0.535   0.3834  -2.5217  -0.1677
 25K  C5   C  CH2   0  -0.393  -0.8528  -1.0753   1.3875
 25K  C4   C  CR6   0   0.064  -2.0686  -0.5904   0.6317
 25K  C3   C  CR16  0  -0.274  -3.3023  -0.5759   1.2804
 25K  C2   C  CR16  0  -0.284  -4.4411  -0.1241   0.6348
 25K  C13  C  CR16  0  -0.276  -2.0117  -0.1426  -0.6813
 25K  C14  C  CR16  0  -0.285  -3.1573   0.3099  -1.3264
 25K  C1   C  CR6   0   0.085  -4.3901   0.3281  -0.6843
 25K  C    C  CH3   0  -0.723  -5.6309   0.7901  -1.3909
 25K  H1   H  HCH3  0   0.263   1.9548   3.6996   1.9454
 25K  H2   H  HCH3  0   0.255   2.0249   4.1834   0.2556
 25K  H3   H  HCH3  0   0.250   0.4895   3.6618   0.9717
 25K  H4   H  HCR6  0   0.288  -0.0518   1.3521   1.1244
 25K  H5   H  HCR5  0   0.275   4.9732  -1.9686  -1.0684
 25K  H6   H  HCH3  0   0.260   0.9742  -3.2797   0.3431
 25K  H7   H  HCH3  0   0.259  -0.6377  -2.8850  -0.2656
 25K  H8   H  HCH3  0   0.262   0.7776  -2.3808  -1.1685
 25K  H9   H  HCH2  0   0.297  -1.0785  -2.0341   1.8590
 25K  H10  H  HCH2  0   0.286  -0.6224  -0.3966   2.2106
 25K  H11  H  HCR6  0   0.250  -3.3769  -0.9232   2.3049
 25K  H12  H  HCR6  0   0.247  -5.3856  -0.1260   1.1665
 25K  H13  H  HCR6  0   0.250  -1.0753  -0.1374  -1.2256
 25K  H14  H  HCR6  0   0.248  -3.0821   0.6561  -2.3507
 25K  H15  H  HCH3  0   0.248  -6.2033  -0.0584  -1.7716
 25K  H16  H  HCH3  0   0.244  -6.2882   1.3473  -0.7236
 25K  H17  H  HCH3  0   0.243  -5.3923   1.4277  -2.2415

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
 25K  C    C1   single    1.501  0.020  1.501
 25K  C14  C1   aromatic  1.390  0.020  1.390
 25K  C14  C13  aromatic  1.390  0.020  1.390
 25K  C1   C2   aromatic  1.395  0.020  1.395
 25K  C13  C4   aromatic  1.388  0.020  1.388
 25K  C2   C3   aromatic  1.385  0.020  1.385
 25K  C4   C3   aromatic  1.394  0.020  1.394
 25K  C4   C5   single    1.511  0.020  1.511
 25K  C12  N3   aromatic  1.312  0.020  1.312
 25K  C12  N2   aromatic  1.341  0.020  1.341
 25K  N3   N4   aromatic  1.349  0.020  1.349
 25K  C5   N    single    1.450  0.020  1.450
 25K  N2   C11  aromatic  1.324  0.020  1.324
 25K  N4   C11  aromatic  1.382  0.020  1.382
 25K  N4   C7   aromatic  1.365  0.020  1.365
 25K  C11  N1   aromatic  1.326  0.020  1.326
 25K  N    C7   single    1.341  0.020  1.341
 25K  N    C6   single    1.460  0.020  1.460
 25K  C7   C8   aromatic  1.393  0.020  1.393
 25K  N1   C9   aromatic  1.323  0.020  1.323
 25K  C8   C9   aromatic  1.398  0.020  1.398
 25K  C9   C10  single    1.496  0.020  1.496
 25K  C10  H1   single    0.970  0.020  1.090
 25K  C10  H2   single    0.970  0.020  1.090
 25K  C10  H3   single    0.970  0.020  1.090
 25K  C8   H4   single    0.930  0.020  1.080
 25K  C12  H5   single    0.930  0.020  1.080
 25K  C6   H6   single    0.970  0.020  1.090
 25K  C6   H7   single    0.970  0.020  1.090
 25K  C6   H8   single    0.970  0.020  1.090
 25K  C5   H9   single    0.970  0.020  1.090
 25K  C5   H10  single    0.970  0.020  1.090
 25K  C3   H11  single    0.930  0.020  1.080
 25K  C2   H12  single    0.930  0.020  1.080
 25K  C13  H13  single    0.930  0.020  1.080
 25K  C14  H14  single    0.930  0.020  1.080
 25K  C    H15  single    0.970  0.020  1.090
 25K  C    H16  single    0.970  0.020  1.090
 25K  C    H17  single    0.970  0.020  1.090

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
 25K  H3   C10  H2   109.04  3.000
 25K  H3   C10  H1   107.65  3.000
 25K  H2   C10  H1   107.56  3.000
 25K  H3   C10  C9   111.87  3.000
 25K  H2   C10  C9   110.80  3.000
 25K  H1   C10  C9   109.77  3.000
 25K  N1   C9   C8   123.53  3.000
 25K  C8   C9   C10  119.44  3.000
 25K  N1   C9   C10  117.03  3.000
 25K  H4   C8   C7   120.13  3.000
 25K  H4   C8   C9   118.92  3.000
 25K  C7   C8   C9   120.88  3.000
 25K  C11  N1   C9   115.79  3.000
 25K  N2   C11  N4   108.41  3.000
 25K  N4   C11  N1   123.48  3.000
 25K  N2   C11  N1   128.10  3.000
 25K  C7   N4   N3   127.86  3.000
 25K  C7   N4   C11  122.38  3.000
 25K  N3   N4   C11  109.70  3.000
 25K  C12  N3   N4   102.10  3.000
 25K  H5   C12  N2   122.95  3.000
 25K  H5   C12  N3   120.61  3.000
 25K  N2   C12  N3   116.44  3.000
 25K  C12  N2   C11  103.34  3.000
 25K  N    C7   N4   121.35  3.000
 25K  N    C7   C8   124.72  3.000
 25K  N4   C7   C8   113.93  3.000
 25K  C5   N    C6   115.29  3.000
 25K  C6   N    C7   125.02  3.000
 25K  C5   N    C7   119.15  3.000
 25K  H8   C6   H7   107.54  3.000
 25K  H8   C6   H6   109.04  3.000
 25K  H7   C6   H6   108.61  3.000
 25K  H8   C6   N    111.80  3.000
 25K  H7   C6   N    107.50  3.000
 25K  H6   C6   N    112.20  3.000
 25K  H10  C5   H9   105.31  3.000
 25K  H10  C5   C4   110.33  3.000
 25K  H9   C5   C4   109.35  3.000
 25K  H10  C5   N    109.35  3.000
 25K  H9   C5   N    107.11  3.000
 25K  C4   C5   N    114.90  3.000
 25K  C13  C4   C3   118.23  3.000
 25K  C3   C4   C5   118.85  3.000
 25K  C13  C4   C5   122.92  3.000
 25K  H11  C3   C2   119.24  3.000
 25K  H11  C3   C4   119.82  3.000
 25K  C2   C3   C4   120.95  3.000
 25K  H12  C2   C1   119.75  3.000
 25K  H12  C2   C3   119.16  3.000
 25K  C1   C2   C3   121.09  3.000
 25K  H13  C13  C14  118.53  3.000
 25K  H13  C13  C4   120.81  3.000
 25K  C14  C13  C4   120.66  3.000
 25K  H14  C14  C1   119.60  3.000
 25K  H14  C14  C13  119.03  3.000
 25K  C1   C14  C13  121.38  3.000
 25K  C    C1   C14  121.32  3.000
 25K  C14  C1   C2   117.70  3.000
 25K  C    C1   C2   120.97  3.000
 25K  H17  C    H16  108.11  3.000
 25K  H17  C    H15  107.30  3.000
 25K  H16  C    H15  107.13  3.000
 25K  H17  C    C1   111.51  3.000
 25K  H16  C    C1   111.58  3.000
 25K  H15  C    C1   111.00  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
 25K  CONST_01  N2   C11  N1   C9   180.00   0.0  0
 25K  CONST_02  N4   C11  N1   C9     0.00   0.0  0
 25K  CONST_03  N4   C7   C8   C9     0.00   0.0  0
 25K  CONST_04  N3   N4   C7   C8   180.00   0.0  0
 25K  CONST_05  C11  N4   C7   C8     0.00   0.0  0
 25K  CONST_06  C11  N1   C9   C8     0.00   0.0  0
 25K  CONST_07  C12  N2   C11  N1   180.00   0.0  0
 25K  CONST_08  N3   N4   C11  N1   180.00   0.0  0
 25K  CONST_09  C7   N4   C11  N1     0.00   0.0  0
 25K  CONST_10  C7   C8   C9   N1     0.00   0.0  0
 25K  CONST_11  N3   C12  N2   C11    0.00   0.0  0
 25K  CONST_12  C12  N3   N4   C11    0.00   0.0  0
 25K  CONST_13  N2   C12  N3   N4     0.00   0.0  0
 25K  CONST_14  C12  N2   C11  N4     0.00   0.0  0
 25K  CONST_15  N2   C11  N4   N3     0.00   0.0  0
 25K  CONST_16  C7   N4   N3   C12  180.00   0.0  0
 25K  CONST_17  C7   N4   C11  N2   180.00   0.0  0
 25K  CONST_18  C1   C14  C13  C4     0.00   0.0  0
 25K  CONST_19  C1   C2   C3   C4     0.00   0.0  0
 25K  CONST_20  C14  C1   C2   C3     0.00   0.0  0
 25K  CONST_21  C14  C13  C4   C3     0.00   0.0  0
 25K  CONST_22  C13  C14  C1   C2     0.00   0.0  0
 25K  CONST_23  C13  C4   C3   C2     0.00   0.0  0
 25K  CONST_24  C11  N1   C9   C10  180.00   0.0  0
 25K  CONST_25  C7   C8   C9   C10  180.00   0.0  0
 25K  CONST_26  N    C7   C8   C9   180.00   0.0  0
 25K  CONST_27  N    C7   N4   C11  180.00   0.0  0
 25K  CONST_28  N    C7   N4   N3     0.00   0.0  0
 25K  CONST_29  C14  C13  C4   C5   180.00   0.0  0
 25K  CONST_30  C2   C3   C4   C5   180.00   0.0  0
 25K  CONST_31  C    C1   C2   C3   180.00   0.0  0
 25K  CONST_32  C    C1   C14  C13  180.00   0.0  0
 25K  CONST_33  H4   C8   C9   N1   180.00   0.0  0
 25K  CONST_34  H5   C12  N2   C11  180.00   0.0  0
 25K  CONST_35  H14  C14  C13  C4   180.00   0.0  0
 25K  CONST_36  H12  C2   C3   C4   180.00   0.0  0
 25K  CONST_37  H13  C13  C4   C3   180.00   0.0  0
 25K  CONST_38  H11  C3   C4   C13  180.00   0.0  0
 25K  CONST_39  C5   N    C7   C8     0.00   0.0  0
 25K  Var_01    C4   C5   N    C7    91.16  30.0  1
 25K  Var_02    C13  C4   C5   N    -10.57  30.0  2
 25K  Var_03    H1   C10  C9   C8    96.88  30.0  2
 25K  Var_04    H15  C    C1   C2   -80.96  30.0  2
 25K  Var_05    H6   C6   N    C7    90.88  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
 25K  plan-1  C5   0.020
 25K  plan-1  C4   0.020
 25K  plan-1  C3   0.020
 25K  plan-1  C2   0.020
 25K  plan-1  C13  0.020
 25K  plan-1  C14  0.020
 25K  plan-1  C1   0.020
 25K  plan-1  C    0.020
 25K  plan-1  H11  0.020
 25K  plan-1  H12  0.020
 25K  plan-1  H13  0.020
 25K  plan-1  H14  0.020
 25K  plan-2  C10  0.020
 25K  plan-2  C9   0.020
 25K  plan-2  C8   0.020
 25K  plan-2  N1   0.020
 25K  plan-2  C11  0.020
 25K  plan-2  N4   0.020
 25K  plan-2  N3   0.020
 25K  plan-2  C12  0.020
 25K  plan-2  N2   0.020
 25K  plan-2  C7   0.020
 25K  plan-2  N    0.020
 25K  plan-2  H4   0.020
 25K  plan-2  H5   0.020
 25K  plan-3  C7   0.020
 25K  plan-3  N    0.020
 25K  plan-3  C6   0.020
 25K  plan-3  C5   0.020

