# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 20:01:49 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c3cccc(n3)C(F)(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
 69Q  69Q  2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol  ligand  50  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_69Q
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
 69Q  C13  C  CR6   0  -0.027   5.2287  -1.3143  -0.1735
 69Q  C15  C  CR16  0  -0.301   5.3498  -2.6818   0.0111
 69Q  C17  C  CR16  0  -0.429  -3.9556  -1.9890   0.3912
 69Q  C20  C  CR16  0  -0.077  -4.8713   0.5350   0.1184
 69Q  C21  C  CR16  0  -0.367  -3.5002   0.3342   0.0695
 69Q  C22  C  CT    0   0.163  -0.2800   4.8418   0.1728
 69Q  C24  C  CH3   0  -0.657   0.0012   4.6218   1.6525
 69Q  C26  C  CT    0   1.056   6.4259  -0.4212  -0.3614
 69Q  C01  C  CR6   0   0.379   1.6781  -0.6118  -0.0932
 69Q  N02  N  N     0  -0.472   1.7425   0.6884  -0.2781
 69Q  N03  N  N     0  -0.509   0.5702  -1.3206   0.0667
 69Q  C04  C  CR6   0   0.639  -0.5542  -0.6014   0.0301
 69Q  C05  C  CR6   0   0.640   0.5535   1.3156  -0.2954
 69Q  N06  N  N     0  -0.516  -0.6258   0.7022  -0.1455
 69Q  C07  C  CR6   0   0.150   2.9589  -1.3687  -0.0553
 69Q  N08  N  NH1   0  -0.775  -1.6894  -1.3377   0.1899
 69Q  N09  N  NH1   0  -0.647   0.5776   2.6327  -0.4756
 69Q  N10  N  N     0  -0.419   4.0752  -0.6729  -0.2070
 69Q  C11  C  CR16  0  -0.277   2.9635  -2.7490   0.1357
 69Q  C12  C  CH2   0  -0.280  -0.5660   3.5089  -0.5329
 69Q  C14  C  CR16  0  -0.137   4.1785  -3.4084   0.1675
 69Q  C16  C  CR6   0   0.487  -3.0143  -0.9645   0.2107
 69Q  C18  C  CR6   0  -0.005  -5.2905  -1.6577   0.4196
 69Q  N19  N  N     0  -0.435  -5.7652  -0.4254   0.2889
 69Q  C23  C  CH3   0  -0.674  -1.4806   5.7635  -0.0128
 69Q  O25  O  OH1   0  -0.671   0.8935   5.4273  -0.3753
 69Q  F27  F  F     0  -0.310   6.3885   0.1932  -1.5482
 69Q  F28  F  F     0  -0.309   6.4691   0.5340   0.5722
 69Q  F29  F  F     0  -0.300   7.5757  -1.0961  -0.2968
 69Q  C30  C  CT    0   1.053  -6.3565  -2.7012   0.6177
 69Q  F31  F  F     0  -0.311  -7.0321  -2.4894   1.7526
 69Q  F32  F  F     0  -0.309  -7.2484  -2.6767  -0.3771
 69Q  F33  F  F     0  -0.299  -5.8594  -3.9390   0.6762
 69Q  H1   H  HCR6  0   0.291   6.3104  -3.1754   0.0356
 69Q  H2   H  HCR6  0   0.299  -3.6246  -3.0126   0.5059
 69Q  H3   H  HCR6  0   0.276  -5.2580   1.5418   0.0110
 69Q  H4   H  HCR6  0   0.320  -2.8398   1.1718  -0.0726
 69Q  H5   H  HCH3  0   0.238   0.2141   5.5701   2.1476
 69Q  H6   H  HCH3  0   0.228  -0.8641   4.1753   2.1426
 69Q  H7   H  HCH3  0   0.237   0.8526   3.9579   1.8082
 69Q  H8   H  HNH1  0   0.422  -1.5094  -2.3245   0.3108
 69Q  H9   H  HNH1  0   0.397   1.4850   3.0427  -0.6383
 69Q  H10  H  HCR6  0   0.285   2.0354  -3.2875   0.2569
 69Q  H11  H  HCH2  0   0.262  -1.4162   3.0178  -0.0627
 69Q  H12  H  HCH2  0   0.247  -0.8438   3.6997  -1.5764
 69Q  H13  H  HCR6  0   0.290   4.2175  -4.4790   0.3126
 69Q  H14  H  HCH3  0   0.233  -1.6901   5.9377  -1.0710
 69Q  H15  H  HCH3  0   0.233  -2.3793   5.3377   0.4344
 69Q  H16  H  HCH3  0   0.242  -1.2966   6.7297   0.4591
 69Q  H17  H  HOH1  0   0.448   0.7077   5.6973  -1.2816

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
 69Q  F32  C30  single    1.336  0.020  1.336
 69Q  F33  C30  single    1.335  0.020  1.335
 69Q  F31  C30  single    1.338  0.020  1.338
 69Q  C30  C18  single    1.505  0.020  1.505
 69Q  C18  C17  aromatic  1.376  0.020  1.376
 69Q  C18  N19  aromatic  1.327  0.020  1.327
 69Q  C17  C16  aromatic  1.403  0.020  1.403
 69Q  N19  C20  aromatic  1.323  0.020  1.323
 69Q  F28  C26  single    1.336  0.020  1.336
 69Q  C16  N08  single    1.377  0.020  1.377
 69Q  C16  C21  aromatic  1.394  0.020  1.394
 69Q  C20  C21  aromatic  1.387  0.020  1.387
 69Q  N08  C04  single    1.363  0.020  1.363
 69Q  F29  C26  single    1.335  0.020  1.335
 69Q  C26  F27  single    1.337  0.020  1.337
 69Q  C26  C13  single    1.505  0.020  1.505
 69Q  C04  N03  aromatic  1.335  0.020  1.335
 69Q  C04  N06  aromatic  1.317  0.020  1.317
 69Q  N03  C01  aromatic  1.325  0.020  1.325
 69Q  N10  C13  aromatic  1.320  0.020  1.320
 69Q  N10  C07  aromatic  1.324  0.020  1.324
 69Q  C13  C15  aromatic  1.385  0.020  1.385
 69Q  N06  C05  aromatic  1.338  0.020  1.338
 69Q  C01  C07  single    1.488  0.020  1.488
 69Q  C01  N02  aromatic  1.315  0.020  1.315
 69Q  C07  C11  aromatic  1.393  0.020  1.393
 69Q  C15  C14  aromatic  1.387  0.020  1.387
 69Q  C05  N02  aromatic  1.344  0.020  1.344
 69Q  C05  N09  single    1.330  0.020  1.330
 69Q  C11  C14  aromatic  1.383  0.020  1.383
 69Q  C24  C22  single    1.522  0.020  1.522
 69Q  C12  N09  single    1.442  0.020  1.442
 69Q  C12  C22  single    1.535  0.020  1.535
 69Q  C22  O25  single    1.421  0.020  1.421
 69Q  C22  C23  single    1.525  0.020  1.525
 69Q  C15  H1   single    0.930  0.020  1.080
 69Q  C17  H2   single    0.930  0.020  1.080
 69Q  C20  H3   single    0.930  0.020  1.080
 69Q  C21  H4   single    0.930  0.020  1.080
 69Q  C24  H5   single    0.970  0.020  1.090
 69Q  C24  H6   single    0.970  0.020  1.090
 69Q  C24  H7   single    0.970  0.020  1.090
 69Q  N08  H8   single    0.860  0.020  1.020
 69Q  N09  H9   single    0.860  0.020  1.020
 69Q  C11  H10  single    0.930  0.020  1.080
 69Q  C12  H11  single    0.970  0.020  1.090
 69Q  C12  H12  single    0.970  0.020  1.090
 69Q  C14  H13  single    0.930  0.020  1.080
 69Q  C23  H14  single    0.970  0.020  1.090
 69Q  C23  H15  single    0.970  0.020  1.090
 69Q  C23  H16  single    0.970  0.020  1.090
 69Q  O25  H17  single    0.850  0.020  0.980

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
 69Q  N10  C13  C26  113.80  3.000
 69Q  N10  C13  C15  124.01  3.000
 69Q  C26  C13  C15  122.19  3.000
 69Q  H1   C15  C14  120.59  3.000
 69Q  H1   C15  C13  122.13  3.000
 69Q  C14  C15  C13  117.28  3.000
 69Q  H2   C17  C18  121.50  3.000
 69Q  H2   C17  C16  119.95  3.000
 69Q  C18  C17  C16  118.55  3.000
 69Q  H3   C20  N19  116.49  3.000
 69Q  H3   C20  C21  118.94  3.000
 69Q  N19  C20  C21  124.57  3.000
 69Q  H4   C21  C16  121.65  3.000
 69Q  H4   C21  C20  119.92  3.000
 69Q  C16  C21  C20  118.43  3.000
 69Q  O25  C22  C23  110.74  3.000
 69Q  C23  C22  C12  108.79  3.000
 69Q  O25  C22  C12  109.52  3.000
 69Q  C23  C22  C24  110.56  3.000
 69Q  O25  C22  C24  106.37  3.000
 69Q  C12  C22  C24  110.84  3.000
 69Q  H7   C24  H6   107.83  3.000
 69Q  H7   C24  H5   108.18  3.000
 69Q  H6   C24  H5   107.87  3.000
 69Q  H7   C24  C22  111.77  3.000
 69Q  H6   C24  C22  110.46  3.000
 69Q  H5   C24  C22  110.59  3.000
 69Q  F29  C26  F28  107.44  3.000
 69Q  F29  C26  F27  107.42  3.000
 69Q  F28  C26  F27  107.01  3.000
 69Q  F27  C26  C13  111.17  3.000
 69Q  F29  C26  C13  112.28  3.000
 69Q  F28  C26  C13  111.26  3.000
 69Q  C07  C01  N03  116.39  3.000
 69Q  C07  C01  N02  117.67  3.000
 69Q  N03  C01  N02  125.94  3.000
 69Q  C05  N02  C01  114.83  3.000
 69Q  C04  N03  C01  114.38  3.000
 69Q  N08  C04  N06  120.34  3.000
 69Q  N06  C04  N03  125.62  3.000
 69Q  N08  C04  N03  114.03  3.000
 69Q  N09  C05  N06  119.04  3.000
 69Q  N09  C05  N02  116.61  3.000
 69Q  N06  C05  N02  124.35  3.000
 69Q  C05  N06  C04  114.89  3.000
 69Q  C11  C07  N10  122.24  3.000
 69Q  C11  C07  C01  120.67  3.000
 69Q  N10  C07  C01  117.09  3.000
 69Q  H8   N08  C16  115.75  3.000
 69Q  H8   N08  C04  113.17  3.000
 69Q  C16  N08  C04  131.08  3.000
 69Q  H9   N09  C12  117.38  3.000
 69Q  H9   N09  C05  116.15  3.000
 69Q  C12  N09  C05  126.38  3.000
 69Q  C07  N10  C13  118.58  3.000
 69Q  H10  C11  C14  120.99  3.000
 69Q  H10  C11  C07  120.43  3.000
 69Q  C14  C11  C07  118.58  3.000
 69Q  H12  C12  H11  106.96  3.000
 69Q  H12  C12  N09  110.15  3.000
 69Q  H11  C12  N09  109.15  3.000
 69Q  H12  C12  C22  109.49  3.000
 69Q  H11  C12  C22  109.80  3.000
 69Q  N09  C12  C22  111.20  3.000
 69Q  H13  C14  C11  120.46  3.000
 69Q  H13  C14  C15  120.23  3.000
 69Q  C11  C14  C15  119.31  3.000
 69Q  N08  C16  C21  125.92  3.000
 69Q  C21  C16  C17  117.36  3.000
 69Q  N08  C16  C17  116.72  3.000
 69Q  C30  C18  N19  113.80  3.000
 69Q  N19  C18  C17  124.66  3.000
 69Q  C30  C18  C17  121.54  3.000
 69Q  C18  N19  C20  116.43  3.000
 69Q  H16  C23  H15  107.91  3.000
 69Q  H16  C23  H14  108.06  3.000
 69Q  H15  C23  H14  107.54  3.000
 69Q  H16  C23  C22  110.48  3.000
 69Q  H15  C23  C22  111.28  3.000
 69Q  H14  C23  C22  111.42  3.000
 69Q  H17  O25  C22  108.59  3.000
 69Q  F33  C30  F32  107.35  3.000
 69Q  F33  C30  F31  107.32  3.000
 69Q  F32  C30  F31  106.95  3.000
 69Q  F31  C30  C18  111.08  3.000
 69Q  F33  C30  C18  112.64  3.000
 69Q  F32  C30  C18  111.23  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
 69Q  CONST_01  C01  C07  N10  C13   180.00   0.0  0
 69Q  CONST_02  C11  C07  N10  C13     0.00   0.0  0
 69Q  CONST_03  C11  C14  C15  C13     0.00   0.0  0
 69Q  CONST_04  C07  N10  C13  C15     0.00   0.0  0
 69Q  CONST_05  C07  C11  C14  C15     0.00   0.0  0
 69Q  CONST_06  C20  N19  C18  C17     0.00   0.0  0
 69Q  CONST_07  C20  C21  C16  C17     0.00   0.0  0
 69Q  CONST_08  C18  C17  C16  C21     0.00   0.0  0
 69Q  CONST_09  C18  N19  C20  C21     0.00   0.0  0
 69Q  CONST_10  N06  C04  N03  C01     0.00   0.0  0
 69Q  CONST_11  C14  C11  C07  C01   180.00   0.0  0
 69Q  CONST_12  N06  C05  N02  C01     0.00   0.0  0
 69Q  CONST_13  C04  N03  C01  N02     0.00   0.0  0
 69Q  CONST_14  N10  C07  C01  N02     0.00   0.0  0
 69Q  CONST_15  C11  C07  C01  N02   180.00   0.0  0
 69Q  CONST_16  C04  N06  C05  N02     0.00   0.0  0
 69Q  CONST_17  C05  N06  C04  N03     0.00   0.0  0
 69Q  CONST_18  N10  C07  C01  N03   180.00   0.0  0
 69Q  CONST_19  C11  C07  C01  N03     0.00   0.0  0
 69Q  CONST_20  C05  N02  C01  N03     0.00   0.0  0
 69Q  CONST_21  C07  C01  N03  C04   180.00   0.0  0
 69Q  CONST_22  C07  C01  N02  C05   180.00   0.0  0
 69Q  CONST_23  C14  C15  C13  N10     0.00   0.0  0
 69Q  CONST_24  C14  C11  C07  N10     0.00   0.0  0
 69Q  CONST_25  N19  C18  C17  C16     0.00   0.0  0
 69Q  CONST_26  N19  C20  C21  C16     0.00   0.0  0
 69Q  CONST_27  C30  C18  N19  C20   180.00   0.0  0
 69Q  CONST_28  N08  C16  C21  C20   180.00   0.0  0
 69Q  CONST_29  C07  N10  C13  C26   180.00   0.0  0
 69Q  CONST_30  C14  C15  C13  C26   180.00   0.0  0
 69Q  CONST_31  N08  C04  N03  C01   180.00   0.0  0
 69Q  CONST_32  N09  C05  N02  C01   180.00   0.0  0
 69Q  CONST_33  N09  C05  N06  C04   180.00   0.0  0
 69Q  CONST_34  N08  C04  N06  C05   180.00   0.0  0
 69Q  CONST_35  C18  C17  C16  N08   180.00   0.0  0
 69Q  CONST_36  C30  C18  C17  C16   180.00   0.0  0
 69Q  CONST_37  H13  C14  C15  C13   180.00   0.0  0
 69Q  CONST_38  H10  C11  C14  C15   180.00   0.0  0
 69Q  CONST_39  H4   C21  C16  C17   180.00   0.0  0
 69Q  CONST_40  H2   C17  C16  C21   180.00   0.0  0
 69Q  CONST_41  H1   C15  C13  N10   180.00   0.0  0
 69Q  CONST_42  H3   C20  C21  C16   180.00   0.0  0
 69Q  CONST_43  C12  N09  C05  N02   180.00   0.0  0
 69Q  CONST_44  C12  N09  C05  N06     0.00   0.0  0
 69Q  CONST_45  H9   N09  C05  N02     0.00   0.0  0
 69Q  Var_01    C04  N08  C16  C17   179.65  30.0  2
 69Q  Var_02    C16  N08  C04  N03   179.99  30.0  1
 69Q  Var_03    F28  C26  C13  C15  -121.88  30.0  3
 69Q  Var_04    F32  C30  C18  C17  -124.27  30.0  3
 69Q  Var_05    C05  N09  C12  C22   141.41  30.0  3
 69Q  Var_06    N09  C12  C22  C24   -62.55  30.0  3
 69Q  Var_07    H14  C23  C22  C24   179.54  30.0  3
 69Q  Var_08    H5   C24  C22  C12   179.41  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
 69Q  plan-1  C01  0.020
 69Q  plan-1  N02  0.020
 69Q  plan-1  N03  0.020
 69Q  plan-1  C04  0.020
 69Q  plan-1  C05  0.020
 69Q  plan-1  N06  0.020
 69Q  plan-1  C07  0.020
 69Q  plan-1  N08  0.020
 69Q  plan-1  N09  0.020
 69Q  plan-2  C13  0.020
 69Q  plan-2  C15  0.020
 69Q  plan-2  C26  0.020
 69Q  plan-2  C01  0.020
 69Q  plan-2  C07  0.020
 69Q  plan-2  N10  0.020
 69Q  plan-2  C11  0.020
 69Q  plan-2  C14  0.020
 69Q  plan-2  H1   0.020
 69Q  plan-2  H10  0.020
 69Q  plan-2  H13  0.020
 69Q  plan-3  C17  0.020
 69Q  plan-3  C20  0.020
 69Q  plan-3  C21  0.020
 69Q  plan-3  N08  0.020
 69Q  plan-3  C16  0.020
 69Q  plan-3  C18  0.020
 69Q  plan-3  N19  0.020
 69Q  plan-3  C30  0.020
 69Q  plan-3  H2   0.020
 69Q  plan-3  H3   0.020
 69Q  plan-3  H4   0.020
 69Q  plan-4  C05  0.020
 69Q  plan-4  N09  0.020
 69Q  plan-4  C12  0.020
 69Q  plan-4  H9   0.020

