# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:40:38 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3
#
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
 ER7  ER7  1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one  ligand  31  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ER7
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
 ER7  N1   N  N     0  -0.488  -2.6715   2.6516   0.0043
 ER7  C2   C  CR16  0  -0.223   3.0083  -0.7382   1.5275
 ER7  N2   N  N     0  -0.267  -0.4346   2.4798   0.2627
 ER7  N3   N  N     0  -0.409  -0.9751   1.2685   0.0796
 ER7  C4   C  CR6   0   0.032   1.1168   0.0364   0.2635
 ER7  C6   C  CR6   0  -0.231  -1.1357  -1.0290  -0.1063
 ER7  C7   C  C     0   0.316  -0.4972  -2.3840  -0.2295
 ER7  C9   C  CR6   0   0.284  -2.5469  -0.8647  -0.2549
 ER7  N    N  N     0  -0.448  -3.1175   0.3138  -0.2455
 ER7  C    C  CR6   0   0.545   3.3238   0.6198  -0.4001
 ER7  O    O  O     0  -0.351   0.2669  -2.6005  -1.1382
 ER7  C1   C  CR16  0  -0.404   3.8681  -0.0878   0.6562
 ER7  C10  C  CH3   0  -0.759  -3.4291  -2.0533  -0.4624
 ER7  C11  C  CR56  0   0.595  -2.3366   1.3779  -0.0708
 ER7  C12  C  CR15  0   0.042  -1.4927   3.2612   0.2035
 ER7  C13  C  CR16  0  -0.417   1.9642   0.7049  -0.6145
 ER7  C3   C  CR16  0  -0.291   1.6353  -0.6821   1.3360
 ER7  C5   C  CR6   0   0.482  -0.3407   0.0729   0.0618
 ER7  C8   C  CH3   0  -0.794  -0.8282  -3.4165   0.8092
 ER7  F    F  F     0  -0.309   4.1469   1.2497  -1.2492
 ER7  H2   H  HCR6  0   0.291   4.9403  -0.1264   0.7958
 ER7  H3   H  HCH3  0   0.274  -3.4645  -2.6754   0.4333
 ER7  H4   H  HCH3  0   0.281  -4.4411  -1.7298  -0.6906
 ER7  H5   H  HCH3  0   0.268  -3.0716  -2.6780  -1.2820
 ER7  H6   H  HCR5  0   0.285  -1.3960   4.3310   0.3132
 ER7  H7   H  HCR6  0   0.289   1.5787   1.2638  -1.4568
 ER7  H8   H  HCR6  0   0.279   0.9735  -1.1817   2.0322
 ER7  H9   H  HCH3  0   0.290  -1.4016  -4.2299   0.3615
 ER7  H10  H  HCH3  0   0.292   0.0989  -3.8505   1.1860
 ER7  H11  H  HCH3  0   0.265  -1.3926  -3.0138   1.6474
 ER7  H1   H  HCR6  0   0.281   3.4125  -1.2893   2.3653

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
 ER7  F    C    single    1.340  0.020  1.340
 ER7  C1   C    aromatic  1.383  0.020  1.383
 ER7  C1   C2   aromatic  1.386  0.020  1.386
 ER7  C    C13  aromatic  1.379  0.020  1.379
 ER7  C2   C3   aromatic  1.387  0.020  1.387
 ER7  C13  C4   aromatic  1.391  0.020  1.391
 ER7  C3   C4   aromatic  1.391  0.020  1.391
 ER7  C4   C5   single    1.472  0.020  1.472
 ER7  N2   C12  aromatic  1.317  0.020  1.317
 ER7  N2   N3   aromatic  1.339  0.020  1.339
 ER7  C12  N1   aromatic  1.342  0.020  1.342
 ER7  C5   N3   aromatic  1.354  0.020  1.354
 ER7  C5   C6   aromatic  1.369  0.020  1.369
 ER7  O    C7   double    1.207  0.020  1.207
 ER7  N3   C11  aromatic  1.374  0.020  1.374
 ER7  C7   C6   single    1.503  0.020  1.503
 ER7  C7   C8   single    1.502  0.020  1.502
 ER7  C6   C9   aromatic  1.429  0.020  1.429
 ER7  N1   C11  aromatic  1.319  0.020  1.319
 ER7  C11  N    aromatic  1.331  0.020  1.331
 ER7  N    C9   aromatic  1.309  0.020  1.309
 ER7  C9   C10  single    1.495  0.020  1.495
 ER7  C2   H1   single    0.930  0.020  1.080
 ER7  C1   H2   single    0.930  0.020  1.080
 ER7  C10  H3   single    0.970  0.020  1.090
 ER7  C10  H4   single    0.970  0.020  1.090
 ER7  C10  H5   single    0.970  0.020  1.090
 ER7  C12  H6   single    0.930  0.020  1.080
 ER7  C13  H7   single    0.930  0.020  1.080
 ER7  C3   H8   single    0.930  0.020  1.080
 ER7  C8   H9   single    0.970  0.020  1.090
 ER7  C8   H10  single    0.970  0.020  1.090
 ER7  C8   H11  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
 ER7  C12  N1   C11  102.95  3.000
 ER7  H1   C2   C3   119.84  3.000
 ER7  H1   C2   C1   119.63  3.000
 ER7  C3   C2   C1   120.53  3.000
 ER7  C12  N2   N3   101.91  3.000
 ER7  C5   N3   C11  122.22  3.000
 ER7  C11  N3   N2   110.06  3.000
 ER7  C5   N3   N2   127.71  3.000
 ER7  C5   C4   C3   119.18  3.000
 ER7  C5   C4   C13  120.31  3.000
 ER7  C3   C4   C13  120.51  3.000
 ER7  C5   C6   C9   119.59  3.000
 ER7  C9   C6   C7   120.99  3.000
 ER7  C5   C6   C7   119.27  3.000
 ER7  C8   C7   O    122.48  3.000
 ER7  C8   C7   C6   118.01  3.000
 ER7  O    C7   C6   119.50  3.000
 ER7  C10  C9   N    117.36  3.000
 ER7  C10  C9   C6   120.40  3.000
 ER7  N    C9   C6   122.23  3.000
 ER7  C11  N    C9   117.69  3.000
 ER7  F    C    C13  118.56  3.000
 ER7  C13  C    C1   122.57  3.000
 ER7  F    C    C1   118.87  3.000
 ER7  H2   C1   C    120.45  3.000
 ER7  H2   C1   C2   121.12  3.000
 ER7  C    C1   C2   118.43  3.000
 ER7  H5   C10  H4   108.54  3.000
 ER7  H5   C10  H3   107.51  3.000
 ER7  H4   C10  H3   108.17  3.000
 ER7  H5   C10  C9   111.49  3.000
 ER7  H4   C10  C9   110.00  3.000
 ER7  H3   C10  C9   111.01  3.000
 ER7  N    C11  N3   122.14  3.000
 ER7  N    C11  N1   129.07  3.000
 ER7  N3   C11  N1   108.79  3.000
 ER7  H6   C12  N2   120.76  3.000
 ER7  H6   C12  N1   122.95  3.000
 ER7  N2   C12  N1   116.29  3.000
 ER7  H7   C13  C    120.28  3.000
 ER7  H7   C13  C4   121.50  3.000
 ER7  C    C13  C4   118.21  3.000
 ER7  H8   C3   C4   120.41  3.000
 ER7  H8   C3   C2   119.83  3.000
 ER7  C4   C3   C2   119.74  3.000
 ER7  C6   C5   C4   124.88  3.000
 ER7  C6   C5   N3   116.13  3.000
 ER7  C4   C5   N3   118.96  3.000
 ER7  H11  C8   H10  108.79  3.000
 ER7  H11  C8   H9   108.63  3.000
 ER7  H10  C8   H9   106.97  3.000
 ER7  H11  C8   C7   113.13  3.000
 ER7  H10  C8   C7   108.98  3.000
 ER7  H9   C8   C7   110.15  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
 ER7  CONST_01  N3   N2   C12  N1     0.00   0.0  0
 ER7  CONST_02  N2   N3   C11  N1     0.00   0.0  0
 ER7  CONST_03  C5   N3   C11  N1   180.00   0.0  0
 ER7  CONST_04  C9   N    C11  N1   180.00   0.0  0
 ER7  CONST_05  C13  C    C1   C2     0.00   0.0  0
 ER7  CONST_06  C13  C4   C3   C2     0.00   0.0  0
 ER7  CONST_07  C5   C4   C3   C2   180.00   0.0  0
 ER7  CONST_08  C11  N1   C12  N2     0.00   0.0  0
 ER7  CONST_09  C4   C5   N3   N2     0.00   0.0  0
 ER7  CONST_10  C6   C5   N3   N2   180.00   0.0  0
 ER7  CONST_11  N    C11  N3   N2   180.00   0.0  0
 ER7  CONST_14  C9   C6   C5   N3     0.00   0.0  0
 ER7  CONST_15  C12  N1   C11  N3     0.00   0.0  0
 ER7  CONST_16  C9   N    C11  N3     0.00   0.0  0
 ER7  CONST_17  C1   C    C13  C4     0.00   0.0  0
 ER7  CONST_18  C1   C2   C3   C4     0.00   0.0  0
 ER7  CONST_19  C11  N3   C5   C4   180.00   0.0  0
 ER7  CONST_20  C9   C6   C5   C4   180.00   0.0  0
 ER7  CONST_23  C11  N3   C5   C6     0.00   0.0  0
 ER7  CONST_24  C11  N    C9   C6     0.00   0.0  0
 ER7  CONST_25  C5   N3   C11  N      0.00   0.0  0
 ER7  CONST_26  C12  N1   C11  N    180.00   0.0  0
 ER7  CONST_27  C5   C6   C9   N      0.00   0.0  0
 ER7  CONST_28  C3   C2   C1   C      0.00   0.0  0
 ER7  CONST_29  C3   C4   C13  C      0.00   0.0  0
 ER7  CONST_30  C5   C4   C13  C    180.00   0.0  0
 ER7  CONST_31  C12  N2   N3   C11    0.00   0.0  0
 ER7  CONST_32  C5   N3   N2   C12  180.00   0.0  0
 ER7  CONST_33  F    C    C1   C2   180.00   0.0  0
 ER7  CONST_34  C7   C6   C5   N3   180.00   0.0  0
 ER7  CONST_35  F    C    C13  C4   180.00   0.0  0
 ER7  CONST_36  C7   C6   C5   C4     0.00   0.0  0
 ER7  CONST_37  N    C9   C6   C7   180.00   0.0  0
 ER7  CONST_38  C5   C6   C9   C10  180.00   0.0  0
 ER7  CONST_39  C11  N    C9   C10  180.00   0.0  0
 ER7  CONST_40  H6   C12  N2   N3   180.00   0.0  0
 ER7  CONST_41  H1   C2   C3   C4   180.00   0.0  0
 ER7  CONST_42  H7   C13  C    C1   180.00   0.0  0
 ER7  CONST_43  H8   C3   C2   C1   180.00   0.0  0
 ER7  CONST_44  H2   C1   C    C13  180.00   0.0  0
 ER7  Var_01    O    C7   C6   C9   114.91  30.0  2
 ER7  Var_02    H3   C10  C9   C6    68.09  30.0  2
 ER7  Var_03    H9   C8   C7   C6   112.75  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
 ER7  plan-1  C2   0.020
 ER7  plan-1  C4   0.020
 ER7  plan-1  C    0.020
 ER7  plan-1  C1   0.020
 ER7  plan-1  C13  0.020
 ER7  plan-1  C3   0.020
 ER7  plan-1  C5   0.020
 ER7  plan-1  F    0.020
 ER7  plan-1  H2   0.020
 ER7  plan-1  H7   0.020
 ER7  plan-1  H8   0.020
 ER7  plan-1  H1   0.020
 ER7  plan-2  N1   0.020
 ER7  plan-2  N2   0.020
 ER7  plan-2  N3   0.020
 ER7  plan-2  C4   0.020
 ER7  plan-2  C6   0.020
 ER7  plan-2  C7   0.020
 ER7  plan-2  C9   0.020
 ER7  plan-2  N    0.020
 ER7  plan-2  C10  0.020
 ER7  plan-2  C11  0.020
 ER7  plan-2  C12  0.020
 ER7  plan-2  C5   0.020
 ER7  plan-2  H6   0.020
 ER7  plan-3  C6   0.020
 ER7  plan-3  C7   0.020
 ER7  plan-3  O    0.020
 ER7  plan-3  C8   0.020

