# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 03:28:57 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
#
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
 D67  D67  2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine  ligand  37  25  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D67
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
 D67  C1    C  CR16  0  -0.232   1.1412  -0.8231  -0.5855
 D67  F1    F  F     0  -0.304   5.3497   0.8277   0.8812
 D67  N1    N  NH1   0  -0.759  -0.2450  -2.1184   0.9596
 D67  C2    C  CR6   0   0.357   0.9307  -1.4187   0.6551
 D67  F2    F  F     0  -0.310   4.4578   1.6791  -0.8850
 D67  N2    N  N     0  -0.423  -1.9464  -0.7269   0.1184
 D67  C3    C  CR16  0  -0.284   1.9345  -1.3748   1.6156
 D67  F3    F  F     0  -0.314   5.4085  -0.2437  -0.9823
 D67  N3    N  N     0  -0.277  -1.3605   0.4474   0.3717
 D67  C4    C  CR16  0  -0.255   3.1341  -0.7407   1.3454
 D67  F4    F  F     0  -0.348  -1.8559   3.0874   1.3594
 D67  N4    N  N     0  -0.506  -3.3938   0.7681  -0.5503
 D67  C5    C  CR6   0  -0.204   3.3364  -0.1257   0.1175
 D67  F5    F  F     0  -0.344  -0.8413   3.0577  -0.5611
 D67  N5    N  N     0  -0.472  -4.0199  -1.5331  -0.7217
 D67  C6    C  CR16  0  -0.249   2.3323  -0.1732  -0.8438
 D67  C7    C  CR6   0   0.696  -1.4632  -1.9702   0.3819
 D67  C8    C  CR16  0  -0.437  -2.3169  -3.0065   0.0917
 D67  C9    C  CR6   0   0.273  -3.5907  -2.7487  -0.4518
 D67  C10   C  CH3   0  -0.706  -4.4973  -3.8972  -0.7515
 D67  C11   C  CR56  0   0.608  -3.1957  -0.5336  -0.4299
 D67  C12   C  CR5   0   0.271  -2.2693   1.2961  -0.0558
 D67  C13   C  CT    0   0.721  -2.0341   2.7767   0.0398
 D67  C14   C  CH3   0  -0.733  -3.1228   3.6269  -0.5492
 D67  C16   C  CT    0   1.051   4.6352   0.5359  -0.2099
 D67  H1    H  HCR6  0   0.260   0.3953  -0.8762  -1.3659
 D67  HN1   H  HNH1  0   0.392  -0.1138  -2.9999   1.4293
 D67  H3    H  HCR6  0   0.251   1.7801  -1.8340   2.5832
 D67  H4    H  HCR6  0   0.255   3.8954  -0.7263   2.1121
 D67  H6    H  HCR6  0   0.254   2.4688   0.2840  -1.8147
 D67  H8    H  HCR6  0   0.257  -1.9936  -4.0231   0.2609
 D67  H10   H  HCH3  0   0.254  -5.4071  -3.5585  -1.2390
 D67  H10A  H  HCH3  0   0.252  -4.0063  -4.6227  -1.3997
 D67  H10B  H  HCH3  0   0.250  -4.7675  -4.4186   0.1678
 D67  H14   H  HCH3  0   0.244  -3.2330   3.4225  -1.6121
 D67  H14A  H  HCH3  0   0.253  -4.0745   3.4243  -0.0638
 D67  H14B  H  HCH3  0   0.257  -2.8803   4.6800  -0.4140

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
 D67  C2   C1    aromatic  1.392  0.020  1.392
 D67  C1   C6    aromatic  1.381  0.020  1.381
 D67  C1   H1    single    0.930  0.020  1.080
 D67  C16  F1    single    1.337  0.020  1.337
 D67  C7   N1    single    1.356  0.020  1.356
 D67  N1   C2    single    1.402  0.020  1.402
 D67  N1   HN1   single    0.890  0.020  1.040
 D67  C2   C3    aromatic  1.390  0.020  1.390
 D67  C16  F2    single    1.339  0.020  1.339
 D67  C11  N2    aromatic  1.378  0.020  1.378
 D67  N2   C7    aromatic  1.360  0.020  1.360
 D67  N2   N3    aromatic  1.337  0.020  1.337
 D67  C3   C4    aromatic  1.384  0.020  1.384
 D67  C3   H3    single    0.930  0.020  1.080
 D67  F3   C16   single    1.343  0.020  1.343
 D67  C12  N3    aromatic  1.315  0.020  1.315
 D67  C4   C5    aromatic  1.388  0.020  1.388
 D67  C4   H4    single    0.930  0.020  1.080
 D67  C13  F4    single    1.367  0.020  1.367
 D67  C11  N4    aromatic  1.322  0.020  1.322
 D67  N4   C12   aromatic  1.337  0.020  1.337
 D67  C6   C5    aromatic  1.391  0.020  1.391
 D67  C5   C16   single    1.494  0.020  1.494
 D67  F5   C13   single    1.365  0.020  1.365
 D67  N5   C9    aromatic  1.317  0.020  1.317
 D67  N5   C11   aromatic  1.328  0.020  1.328
 D67  C6   H6    single    0.930  0.020  1.080
 D67  C8   C7    aromatic  1.374  0.020  1.374
 D67  C9   C8    aromatic  1.409  0.020  1.409
 D67  C8   H8    single    0.930  0.020  1.080
 D67  C10  C9    single    1.494  0.020  1.494
 D67  C10  H10   single    0.970  0.020  1.090
 D67  C10  H10A  single    0.970  0.020  1.090
 D67  C10  H10B  single    0.970  0.020  1.090
 D67  C12  C13   single    1.502  0.020  1.502
 D67  C13  C14   single    1.502  0.020  1.502
 D67  C14  H14   single    0.970  0.020  1.090
 D67  C14  H14A  single    0.970  0.020  1.090
 D67  C14  H14B  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
 D67  H1    C1   C6    118.89  3.000
 D67  H1    C1   C2    121.20  3.000
 D67  C6    C1   C2    119.89  3.000
 D67  HN1   N1   C7    114.28  3.000
 D67  HN1   N1   C2    115.39  3.000
 D67  C7    N1   C2    127.32  3.000
 D67  C3    C2   N1    118.12  3.000
 D67  C3    C2   C1    119.54  3.000
 D67  N1    C2   C1    122.28  3.000
 D67  C11   N2   C7    121.84  3.000
 D67  C7    N2   N3    127.66  3.000
 D67  C11   N2   N3    110.46  3.000
 D67  H3    C3   C4    119.53  3.000
 D67  H3    C3   C2    120.10  3.000
 D67  C4    C3   C2    120.37  3.000
 D67  C12   N3   N2    101.68  3.000
 D67  H4    C4   C5    121.27  3.000
 D67  H4    C4   C3    118.58  3.000
 D67  C5    C4   C3    120.15  3.000
 D67  C12   N4   C11   103.25  3.000
 D67  C16   C5   C6    119.42  3.000
 D67  C16   C5   C4    121.12  3.000
 D67  C6    C5   C4    119.41  3.000
 D67  C11   N5   C9    116.58  3.000
 D67  H6    C6   C5    120.98  3.000
 D67  H6    C6   C1    118.39  3.000
 D67  C5    C6   C1    120.62  3.000
 D67  C8    C7   N2    115.34  3.000
 D67  C8    C7   N1    124.45  3.000
 D67  N2    C7   N1    120.11  3.000
 D67  H8    C8   C9    120.22  3.000
 D67  H8    C8   C7    119.40  3.000
 D67  C9    C8   C7    120.36  3.000
 D67  C10   C9   C8    119.05  3.000
 D67  C10   C9   N5    118.08  3.000
 D67  C8    C9   N5    122.86  3.000
 D67  H10B  C10  H10A  107.14  3.000
 D67  H10B  C10  H10   108.65  3.000
 D67  H10A  C10  H10   108.54  3.000
 D67  H10B  C10  C9    110.41  3.000
 D67  H10A  C10  C9    110.96  3.000
 D67  H10   C10  C9    111.02  3.000
 D67  N5    C11  N4    128.91  3.000
 D67  N5    C11  N2    122.99  3.000
 D67  N4    C11  N2    108.07  3.000
 D67  C13   C12  N4    122.99  3.000
 D67  C13   C12  N3    120.48  3.000
 D67  N4    C12  N3    116.53  3.000
 D67  C14   C13  C12   114.81  3.000
 D67  C14   C13  F5    110.14  3.000
 D67  C12   C13  F5    108.16  3.000
 D67  C14   C13  F4    110.15  3.000
 D67  C12   C13  F4    107.81  3.000
 D67  F5    C13  F4    105.32  3.000
 D67  H14B  C14  H14A  108.64  3.000
 D67  H14B  C14  H14   109.00  3.000
 D67  H14A  C14  H14   108.21  3.000
 D67  H14B  C14  C13   109.71  3.000
 D67  H14A  C14  C13   110.72  3.000
 D67  H14   C14  C13   110.51  3.000
 D67  C5    C16  F3    111.70  3.000
 D67  C5    C16  F2    111.92  3.000
 D67  F3    C16  F2    106.37  3.000
 D67  C5    C16  F1    112.49  3.000
 D67  F3    C16  F1    106.77  3.000
 D67  F2    C16  F1    107.21  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
 D67  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 D67  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 D67  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 D67  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 D67  CONST_05  C12  N4   C11  N2     0.00   0.0  0
 D67  CONST_06  C9   N5   C11  N2     0.00   0.0  0
 D67  CONST_07  C9   C8   C7   N2     0.00   0.0  0
 D67  CONST_08  N4   C12  N3   N2     0.00   0.0  0
 D67  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 D67  CONST_10  C6   C5   C4   C3     0.00   0.0  0
 D67  CONST_11  N4   C11  N2   N3     0.00   0.0  0
 D67  CONST_12  N5   C11  N2   N3   180.00   0.0  0
 D67  CONST_13  C8   C7   N2   N3   180.00   0.0  0
 D67  CONST_14  C11  N4   C12  N3     0.00   0.0  0
 D67  CONST_15  C7   N2   C11  N4   180.00   0.0  0
 D67  CONST_16  C9   N5   C11  N4   180.00   0.0  0
 D67  CONST_17  C7   C8   C9   N5     0.00   0.0  0
 D67  CONST_18  C7   N2   C11  N5     0.00   0.0  0
 D67  CONST_19  C12  N4   C11  N5   180.00   0.0  0
 D67  CONST_20  C12  N3   N2   C7   180.00   0.0  0
 D67  CONST_21  C11  N2   C7   C8     0.00   0.0  0
 D67  CONST_22  C11  N5   C9   C8     0.00   0.0  0
 D67  CONST_23  C12  N3   N2   C11    0.00   0.0  0
 D67  CONST_24  C16  C5   C6   C1   180.00   0.0  0
 D67  CONST_25  C11  N2   C7   N1   180.00   0.0  0
 D67  CONST_26  N3   N2   C7   N1     0.00   0.0  0
 D67  CONST_27  C9   C8   C7   N1   180.00   0.0  0
 D67  CONST_28  C6   C1   C2   N1   180.00   0.0  0
 D67  CONST_29  C4   C3   C2   N1   180.00   0.0  0
 D67  CONST_30  C13  C12  N3   N2   180.00   0.0  0
 D67  CONST_31  C16  C5   C4   C3   180.00   0.0  0
 D67  CONST_32  C10  C9   C8   C7   180.00   0.0  0
 D67  CONST_33  C11  N5   C9   C10  180.00   0.0  0
 D67  CONST_34  C13  C12  N4   C11  180.00   0.0  0
 D67  CONST_35  H3   C3   C2   C1   180.00   0.0  0
 D67  CONST_36  H6   C6   C1   C2   180.00   0.0  0
 D67  CONST_37  H4   C4   C3   C2   180.00   0.0  0
 D67  CONST_38  H8   C8   C7   N2   180.00   0.0  0
 D67  CONST_39  H1   C1   C2   C3   180.00   0.0  0
 D67  Var_01    C7   N1   C2   C1   -24.00  30.0  2
 D67  Var_02    N2   C7   N1   C2   -42.81  30.0  3
 D67  Var_03    C4   C5   C16  F1   -19.59  30.0  3
 D67  Var_04    F4   C13  C12  N3   -59.83  30.0  2
 D67  Var_05    H10  C10  C9   N5     4.06  30.0  2
 D67  Var_06    H14  C14  C13  C12  -61.16  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
 D67  plan-1  C1   0.020
 D67  plan-1  N1   0.020
 D67  plan-1  C2   0.020
 D67  plan-1  C3   0.020
 D67  plan-1  C4   0.020
 D67  plan-1  C5   0.020
 D67  plan-1  C6   0.020
 D67  plan-1  C16  0.020
 D67  plan-1  H1   0.020
 D67  plan-1  H3   0.020
 D67  plan-1  H4   0.020
 D67  plan-1  H6   0.020
 D67  plan-2  N1   0.020
 D67  plan-2  N2   0.020
 D67  plan-2  N3   0.020
 D67  plan-2  N4   0.020
 D67  plan-2  N5   0.020
 D67  plan-2  C7   0.020
 D67  plan-2  C8   0.020
 D67  plan-2  C9   0.020
 D67  plan-2  C10  0.020
 D67  plan-2  C11  0.020
 D67  plan-2  C12  0.020
 D67  plan-2  C13  0.020
 D67  plan-2  H8   0.020

