# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:27:00 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(n2nc(N)nc2n1)c3ccccc3
#
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
 25O  25O  5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine  ligand  28  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_25O
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
 25O  C4   C  CR6   0   0.051   1.5911   0.1404   0.0072
 25O  C5   C  CR16  0  -0.288   2.5028   0.8236   0.8126
 25O  C6   C  CR16  0  -0.242   3.8411   0.4620   0.8183
 25O  C11  C  CR5   0   0.525  -2.0195  -2.0091   0.0142
 25O  C7   C  CR16  0  -0.249   4.2833  -0.5775   0.0114
 25O  C8   C  CR16  0  -0.245   3.3813  -1.2552  -0.7991
 25O  C9   C  CR16  0  -0.259   2.0398  -0.9070  -0.7989
 25O  C10  C  CR56  0   0.597  -2.1424   0.0778  -0.0149
 25O  N1   N  N     0  -0.463  -2.5104   1.3543  -0.0165
 25O  N2   N  N     0  -0.536  -2.9085  -0.9968   0.0006
 25O  C3   C  CR6   0   0.438   0.1902   0.5819  -0.0023
 25O  C1   C  CR6   0   0.267  -1.5501   2.2564  -0.0069
 25O  C    C  CH3   0  -0.736  -1.9387   3.6991  -0.0107
 25O  N4   N  N     0  -0.341  -0.7406  -1.6567   0.0081
 25O  N    N  N     0  -0.413  -0.8207  -0.3137  -0.0140
 25O  C2   C  CR16  0  -0.444  -0.1861   1.9031  -0.0005
 25O  H1   H  HCR6  0   0.268   2.1633   1.6288   1.4517
 25O  H2   H  HCR6  0   0.266   4.5352   0.9896   1.4583
 25O  H3   H  HCR6  0   0.266   5.3277  -0.8603   0.0146
 25O  H4   H  HCR6  0   0.265   3.7233  -2.0615  -1.4345
 25O  H5   H  HCR6  0   0.263   1.3502  -1.4410  -1.4363
 25O  H6   H  HNH2  0   0.392  -1.7253  -3.9914  -0.1982
 25O  H7   H  HNH2  0   0.394  -3.3393  -3.5040  -0.2339
 25O  H8   H  HCH3  0   0.258  -3.0204   3.8090  -0.0090
 25O  H9   H  HCH3  0   0.262  -1.5334   4.2095   0.8643
 25O  H10  H  HCH3  0   0.262  -1.5365   4.2045  -0.8900
 25O  H11  H  HCR6  0   0.289   0.5717   2.6723  -0.0174
 25O  N3   N  NH2   0  -0.844  -2.4057  -3.3057   0.0854

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
 25O  N3   C11  single    1.355  0.020  1.355
 25O  C8   C9   aromatic  1.386  0.020  1.386
 25O  C8   C7   aromatic  1.389  0.020  1.389
 25O  C9   C4   aromatic  1.396  0.020  1.396
 25O  C11  N4   aromatic  1.327  0.020  1.327
 25O  C11  N2   aromatic  1.347  0.020  1.347
 25O  N4   N    aromatic  1.346  0.020  1.346
 25O  C7   C6   aromatic  1.388  0.020  1.388
 25O  N2   C10  aromatic  1.320  0.020  1.320
 25O  N    C10  aromatic  1.378  0.020  1.378
 25O  N    C3   aromatic  1.351  0.020  1.351
 25O  C4   C3   single    1.469  0.020  1.469
 25O  C4   C5   aromatic  1.395  0.020  1.395
 25O  C6   C5   aromatic  1.386  0.020  1.386
 25O  C10  N1   aromatic  1.328  0.020  1.328
 25O  C3   C2   aromatic  1.374  0.020  1.374
 25O  N1   C1   aromatic  1.318  0.020  1.318
 25O  C2   C1   aromatic  1.409  0.020  1.409
 25O  C1   C    single    1.494  0.020  1.494
 25O  C5   H1   single    0.930  0.020  1.080
 25O  C6   H2   single    0.930  0.020  1.080
 25O  C7   H3   single    0.930  0.020  1.080
 25O  C8   H4   single    0.930  0.020  1.080
 25O  C9   H5   single    0.930  0.020  1.080
 25O  N3   H6   single    0.890  0.020  1.040
 25O  N3   H7   single    0.890  0.020  1.040
 25O  C    H8   single    0.970  0.020  1.090
 25O  C    H9   single    0.970  0.020  1.090
 25O  C    H10  single    0.970  0.020  1.090
 25O  C2   H11  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
 25O  C3   C4   C9   121.90  3.000
 25O  C3   C4   C5   118.67  3.000
 25O  C9   C4   C5   119.39  3.000
 25O  H1   C5   C6   119.62  3.000
 25O  H1   C5   C4   120.01  3.000
 25O  C6   C5   C4   120.36  3.000
 25O  H2   C6   C7   120.32  3.000
 25O  H2   C6   C5   119.65  3.000
 25O  C7   C6   C5   120.03  3.000
 25O  N4   C11  N3   121.96  3.000
 25O  N4   C11  N2   115.88  3.000
 25O  N3   C11  N2   122.11  3.000
 25O  H3   C7   C8   120.06  3.000
 25O  H3   C7   C6   120.10  3.000
 25O  C8   C7   C6   119.84  3.000
 25O  H4   C8   C9   119.55  3.000
 25O  H4   C8   C7   120.06  3.000
 25O  C9   C8   C7   120.39  3.000
 25O  H5   C9   C8   119.58  3.000
 25O  H5   C9   C4   120.42  3.000
 25O  C8   C9   C4   119.99  3.000
 25O  N    C10  N2   108.99  3.000
 25O  N    C10  N1   122.58  3.000
 25O  N2   C10  N1   128.43  3.000
 25O  C1   N1   C10  117.13  3.000
 25O  C10  N2   C11  103.23  3.000
 25O  C2   C3   N    115.64  3.000
 25O  C2   C3   C4   123.39  3.000
 25O  N    C3   C4   120.97  3.000
 25O  C2   C1   C    119.60  3.000
 25O  C    C1   N1   118.13  3.000
 25O  C2   C1   N1   122.27  3.000
 25O  H10  C    H9   107.02  3.000
 25O  H10  C    H8   108.74  3.000
 25O  H9   C    H8   108.73  3.000
 25O  H10  C    C1   110.70  3.000
 25O  H9   C    C1   110.67  3.000
 25O  H8   C    C1   110.87  3.000
 25O  N    N4   C11  101.99  3.000
 25O  N4   N    C3   128.11  3.000
 25O  C3   N    C10  121.96  3.000
 25O  N4   N    C10  109.91  3.000
 25O  H11  C2   C1   120.04  3.000
 25O  H11  C2   C3   119.52  3.000
 25O  C1   C2   C3   120.42  3.000
 25O  H7   N3   H6   113.79  3.000
 25O  H7   N3   C11  115.87  3.000
 25O  H6   N3   C11  116.38  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
 25O  CONST_01  C7   C8   C9   C4     0.00   0.0  0
 25O  CONST_02  N4   N    C3   C4     0.00   0.0  0
 25O  CONST_03  C10  N    C3   C4   180.00   0.0  0
 25O  CONST_04  C1   C2   C3   C4   180.00   0.0  0
 25O  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 25O  CONST_06  C8   C9   C4   C5     0.00   0.0  0
 25O  CONST_09  C8   C7   C6   C5     0.00   0.0  0
 25O  CONST_10  C9   C8   C7   C6     0.00   0.0  0
 25O  CONST_11  C9   C4   C5   C6     0.00   0.0  0
 25O  CONST_12  C3   C4   C5   C6   180.00   0.0  0
 25O  CONST_13  C10  N    N4   C11    0.00   0.0  0
 25O  CONST_14  C3   N    N4   C11  180.00   0.0  0
 25O  CONST_15  N    C10  N2   C11    0.00   0.0  0
 25O  CONST_16  N1   C10  N2   C11  180.00   0.0  0
 25O  CONST_17  C3   C4   C9   C8   180.00   0.0  0
 25O  CONST_20  N4   C11  N2   C10    0.00   0.0  0
 25O  CONST_21  C2   C3   N    C10    0.00   0.0  0
 25O  CONST_22  C2   C1   N1   C10    0.00   0.0  0
 25O  CONST_23  N4   N    C10  N1   180.00   0.0  0
 25O  CONST_24  C3   N    C10  N1     0.00   0.0  0
 25O  CONST_25  C3   C2   C1   N1     0.00   0.0  0
 25O  CONST_26  N    N4   C11  N2     0.00   0.0  0
 25O  CONST_27  N4   N    C10  N2     0.00   0.0  0
 25O  CONST_28  C3   N    C10  N2   180.00   0.0  0
 25O  CONST_29  C1   N1   C10  N2   180.00   0.0  0
 25O  CONST_30  N    C10  N1   C1     0.00   0.0  0
 25O  CONST_31  N    C3   C2   C1     0.00   0.0  0
 25O  CONST_32  C2   C3   N    N4   180.00   0.0  0
 25O  CONST_33  N3   C11  N2   C10  180.00   0.0  0
 25O  CONST_34  C    C1   N1   C10  180.00   0.0  0
 25O  CONST_35  C    C1   C2   C3   180.00   0.0  0
 25O  CONST_36  N    N4   C11  N3   180.00   0.0  0
 25O  CONST_37  H4   C8   C9   C4   180.00   0.0  0
 25O  CONST_38  H11  C2   C3   C4     0.00   0.0  0
 25O  CONST_39  H2   C6   C5   C4   180.00   0.0  0
 25O  CONST_40  H5   C9   C4   C5   180.00   0.0  0
 25O  CONST_41  H3   C7   C6   C5   180.00   0.0  0
 25O  CONST_42  H1   C5   C6   C7   180.00   0.0  0
 25O  Var_01    H8   C    C1   N1     0.71  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
 25O  plan-1  C4   0.020
 25O  plan-1  C5   0.020
 25O  plan-1  C6   0.020
 25O  plan-1  C7   0.020
 25O  plan-1  C8   0.020
 25O  plan-1  C9   0.020
 25O  plan-1  C3   0.020
 25O  plan-1  H1   0.020
 25O  plan-1  H2   0.020
 25O  plan-1  H3   0.020
 25O  plan-1  H4   0.020
 25O  plan-1  H5   0.020
 25O  plan-2  C4   0.020
 25O  plan-2  C11  0.020
 25O  plan-2  C10  0.020
 25O  plan-2  N1   0.020
 25O  plan-2  N2   0.020
 25O  plan-2  C3   0.020
 25O  plan-2  C1   0.020
 25O  plan-2  C    0.020
 25O  plan-2  N4   0.020
 25O  plan-2  N    0.020
 25O  plan-2  C2   0.020
 25O  plan-2  H11  0.020
 25O  plan-2  N3   0.020
 25O  plan-3  C11  0.020
 25O  plan-3  H6   0.020
 25O  plan-3  H7   0.020
 25O  plan-3  N3   0.020

