# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:51:09 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)c3cccc(n3)C(F)(F)F)C4CC4
#
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
 QWM  QWM  N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine  ligand  51  28  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QWM
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
 QWM  C11  C  CR6   0   0.143   0.3242   1.5880   0.0871
 QWM  C14  C  CH1   0  -0.254  -5.9205   0.0561  -0.0072
 QWM  C19  C  CR6   0  -0.036   2.3110   2.6799  -0.0587
 QWM  C20  C  CR16  0  -0.294   1.7290   3.9259   0.1335
 QWM  C22  C  CR16  0  -0.141   0.3565   3.9665   0.3111
 QWM  C24  C  CR16  0  -0.280  -0.3618   2.7829   0.2845
 QWM  C02  C  CR6   0   0.600  -0.4224  -1.9366  -0.1357
 QWM  C04  C  CR6   0   0.613  -2.3580  -0.8164   0.1019
 QWM  C06  C  CR6   0   0.376  -0.4098   0.2917   0.0462
 QWM  C12  C  CH1   0  -0.074  -4.5151   0.3518   0.4501
 QWM  C16  C  CH1   0  -0.066   1.6709  -3.2224  -0.4522
 QWM  C26  C  CT    0   1.043   3.8046   2.5747  -0.2327
 QWM  C30  C  CH3   0  -0.654   2.1072  -2.8516  -1.8649
 QWM  C34  C  CH1   0  -0.257   2.0666  -4.6338  -0.1014
 QWM  C36  C  CH3   0  -0.653  -4.4782   0.7561   1.9197
 QWM  C40  C  CH2   0  -0.483  -6.2652   0.1541  -1.4597
 QWM  C43  C  CH2   0  -0.485  -6.7832   1.1769  -0.4925
 QWM  C46  C  CH2   0  -0.484   2.2149  -5.0292   1.3344
 QWM  C49  C  CH2   0  -0.485   3.4273  -4.8929   0.4620
 QWM  F27  F  F     0  -0.316   4.4413   2.7977   0.9265
 QWM  F28  F  F     0  -0.294   4.1820   1.3795  -0.6711
 QWM  F29  F  F     0  -0.312   4.2577   3.4878  -1.1018
 QWM  N01  N  N     0  -0.471   0.3044  -0.8067  -0.0880
 QWM  N03  N  N     0  -0.520  -1.7509  -1.9934  -0.0432
 QWM  N05  N  N     0  -0.506  -1.7250   0.3670   0.1464
 QWM  N09  N  NH1   0  -0.655   0.2328  -3.0921  -0.2765
 QWM  N18  N  N     0  -0.401   1.6404   1.5469  -0.0779
 QWM  H2   H  HCR6  0   0.292   2.3168   4.8336   0.1452
 QWM  H3   H  HCR6  0   0.287  -0.1472   4.9105   0.4671
 QWM  H4   H  HCR6  0   0.286  -1.4342   2.7773   0.4124
 QWM  H5   H  HCH1  0   0.241  -4.1179   1.1747  -0.1507
 QWM  H6   H  HCH1  0   0.238   2.1538  -2.5391   0.2516
 QWM  H7   H  HCH3  0   0.218   1.6219  -3.4913  -2.6039
 QWM  H8   H  HCH3  0   0.241   1.8582  -1.8144  -2.0853
 QWM  H9   H  HCH3  0   0.228   3.1864  -2.9694  -1.9700
 QWM  H10  H  HCH1  0   0.259   1.6742  -5.3922  -0.7746
 QWM  H11  H  HCH3  0   0.220  -4.8538  -0.0497   2.5529
 QWM  H12  H  HCH3  0   0.237  -3.4619   0.9951   2.2319
 QWM  H13  H  HCH3  0   0.229  -5.1003   1.6358   2.0887
 QWM  H14  H  HCH2  0   0.245  -5.4797   0.4561  -2.1424
 QWM  H15  H  HCH2  0   0.251  -6.9616  -0.5635  -1.8736
 QWM  H16  H  HCH2  0   0.252  -7.8349   1.1588  -0.2381
 QWM  H17  H  HCH2  0   0.246  -6.3521   2.1705  -0.5249
 QWM  H18  H  HCH2  0   0.245   2.0439  -4.2689   2.0873
 QWM  H19  H  HCH2  0   0.251   1.9020  -6.0230   1.6269
 QWM  H20  H  HCH2  0   0.252   3.9447  -5.7932   0.1564
 QWM  H21  H  HCH2  0   0.246   4.0780  -4.0417   0.6251
 QWM  H23  H  HNH1  0   0.391  -0.3348  -3.9219  -0.3473
 QWM  N07  N  NH1   0  -0.655  -3.6910  -0.8190   0.1946
 QWM  H1   H  HCH1  0   0.259  -6.4232  -0.7223   0.5618
 QWM  H22  H  HNH1  0   0.391  -4.1344  -1.7242   0.2083

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
 QWM  C14  C43  single    1.495  0.020  1.495
 QWM  C14  C40  single    1.496  0.020  1.496
 QWM  C14  C12  single    1.507  0.020  1.507
 QWM  C43  C40  single    1.500  0.020  1.500
 QWM  C22  C24  aromatic  1.385  0.020  1.385
 QWM  C22  C20  aromatic  1.385  0.020  1.385
 QWM  C36  C12  single    1.525  0.020  1.525
 QWM  N07  C12  single    1.454  0.020  1.454
 QWM  N07  C04  single    1.336  0.020  1.336
 QWM  C24  C11  aromatic  1.392  0.020  1.392
 QWM  N05  C04  aromatic  1.343  0.020  1.343
 QWM  N05  C06  aromatic  1.321  0.020  1.321
 QWM  C04  N03  aromatic  1.332  0.020  1.332
 QWM  C20  C19  aromatic  1.389  0.020  1.389
 QWM  C11  C06  single    1.490  0.020  1.490
 QWM  C11  N18  aromatic  1.327  0.020  1.327
 QWM  C06  N01  aromatic  1.317  0.020  1.317
 QWM  N03  C02  aromatic  1.333  0.020  1.333
 QWM  C19  N18  aromatic  1.317  0.020  1.317
 QWM  C19  C26  single    1.507  0.020  1.507
 QWM  N01  C02  aromatic  1.344  0.020  1.344
 QWM  C02  N09  single    1.336  0.020  1.336
 QWM  F29  C26  single    1.340  0.020  1.340
 QWM  N09  C16  single    1.455  0.020  1.455
 QWM  C26  F28  single    1.328  0.020  1.328
 QWM  C26  F27  single    1.341  0.020  1.341
 QWM  C16  C30  single    1.524  0.020  1.524
 QWM  C16  C34  single    1.507  0.020  1.507
 QWM  C46  C34  single    1.497  0.020  1.497
 QWM  C46  C49  single    1.500  0.020  1.500
 QWM  C34  C49  single    1.495  0.020  1.495
 QWM  C14  H1   single    0.970  0.020  1.090
 QWM  C20  H2   single    0.930  0.020  1.080
 QWM  C22  H3   single    0.930  0.020  1.080
 QWM  C24  H4   single    0.930  0.020  1.080
 QWM  C12  H5   single    0.970  0.020  1.090
 QWM  C16  H6   single    0.970  0.020  1.090
 QWM  C30  H7   single    0.970  0.020  1.090
 QWM  C30  H8   single    0.970  0.020  1.090
 QWM  C30  H9   single    0.970  0.020  1.090
 QWM  C34  H10  single    0.970  0.020  1.090
 QWM  C36  H11  single    0.970  0.020  1.090
 QWM  C36  H12  single    0.970  0.020  1.090
 QWM  C36  H13  single    0.970  0.020  1.090
 QWM  C40  H14  single    0.970  0.020  1.090
 QWM  C40  H15  single    0.970  0.020  1.090
 QWM  C43  H16  single    0.970  0.020  1.090
 QWM  C43  H17  single    0.970  0.020  1.090
 QWM  C46  H18  single    0.970  0.020  1.090
 QWM  C46  H19  single    0.970  0.020  1.090
 QWM  C49  H20  single    0.970  0.020  1.090
 QWM  C49  H21  single    0.970  0.020  1.090
 QWM  N07  H22  single    0.860  0.020  1.020
 QWM  N09  H23  single    0.860  0.020  1.020

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
 QWM  N18  C11  C06  117.26  3.000
 QWM  N18  C11  C24  122.21  3.000
 QWM  C06  C11  C24  120.53  3.000
 QWM  H1   C14  C43  116.08  3.000
 QWM  H1   C14  C40  116.64  3.000
 QWM  C43  C14  C40   60.19  3.000
 QWM  H1   C14  C12  114.38  3.000
 QWM  C40  C14  C12  119.77  3.000
 QWM  C43  C14  C12  119.29  3.000
 QWM  N18  C19  C26  116.29  3.000
 QWM  C26  C19  C20  119.60  3.000
 QWM  N18  C19  C20  124.11  3.000
 QWM  H2   C20  C22  120.85  3.000
 QWM  H2   C20  C19  121.79  3.000
 QWM  C22  C20  C19  117.36  3.000
 QWM  H3   C22  C24  120.49  3.000
 QWM  H3   C22  C20  120.39  3.000
 QWM  C24  C22  C20  119.12  3.000
 QWM  H4   C24  C22  121.14  3.000
 QWM  H4   C24  C11  120.11  3.000
 QWM  C22  C24  C11  118.74  3.000
 QWM  N09  C02  N03  117.34  3.000
 QWM  N09  C02  N01  117.75  3.000
 QWM  N03  C02  N01  124.90  3.000
 QWM  N07  C04  N05  118.01  3.000
 QWM  N05  C04  N03  124.57  3.000
 QWM  N07  C04  N03  117.41  3.000
 QWM  N05  C06  N01  126.52  3.000
 QWM  N01  C06  C11  117.46  3.000
 QWM  N05  C06  C11  116.01  3.000
 QWM  H5   C12  N07  107.67  3.000
 QWM  H5   C12  C36  108.74  3.000
 QWM  N07  C12  C36  111.66  3.000
 QWM  H5   C12  C14  108.64  3.000
 QWM  N07  C12  C14  108.49  3.000
 QWM  C36  C12  C14  111.53  3.000
 QWM  H6   C16  N09  107.63  3.000
 QWM  H6   C16  C34  108.63  3.000
 QWM  N09  C16  C34  108.38  3.000
 QWM  H6   C16  C30  108.55  3.000
 QWM  C34  C16  C30  111.61  3.000
 QWM  N09  C16  C30  111.91  3.000
 QWM  F29  C26  F28  107.65  3.000
 QWM  F28  C26  F27  107.46  3.000
 QWM  F29  C26  F27  106.67  3.000
 QWM  F27  C26  C19  111.04  3.000
 QWM  F28  C26  C19  112.49  3.000
 QWM  F29  C26  C19  111.26  3.000
 QWM  H9   C30  H8   108.03  3.000
 QWM  H9   C30  H7   108.15  3.000
 QWM  H8   C30  H7   108.64  3.000
 QWM  H9   C30  C16  110.26  3.000
 QWM  H8   C30  C16  110.72  3.000
 QWM  H7   C30  C16  110.96  3.000
 QWM  H10  C34  C49  116.15  3.000
 QWM  H10  C34  C46  116.45  3.000
 QWM  C49  C34  C46   60.17  3.000
 QWM  H10  C34  C16  114.48  3.000
 QWM  C49  C34  C16  119.27  3.000
 QWM  C46  C34  C16  119.78  3.000
 QWM  H13  C36  H12  108.10  3.000
 QWM  H13  C36  H11  108.01  3.000
 QWM  H12  C36  H11  108.46  3.000
 QWM  H13  C36  C12  110.46  3.000
 QWM  H12  C36  C12  110.91  3.000
 QWM  H11  C36  C12  110.80  3.000
 QWM  H15  C40  H14  114.22  3.000
 QWM  H15  C40  C43  118.46  3.000
 QWM  H14  C40  C43  117.81  3.000
 QWM  H15  C40  C14  118.43  3.000
 QWM  H14  C40  C14  117.58  3.000
 QWM  C43  C40  C14   59.88  3.000
 QWM  H17  C43  H16  114.15  3.000
 QWM  H17  C43  C40  117.94  3.000
 QWM  H16  C43  C40  118.41  3.000
 QWM  H17  C43  C14  117.87  3.000
 QWM  H16  C43  C14  118.15  3.000
 QWM  C40  C43  C14   59.93  3.000
 QWM  H19  C46  H18  114.26  3.000
 QWM  H19  C46  C49  118.32  3.000
 QWM  H18  C46  C49  117.90  3.000
 QWM  H19  C46  C34  118.25  3.000
 QWM  H18  C46  C34  117.74  3.000
 QWM  C49  C46  C34   59.87  3.000
 QWM  H21  C49  H20  114.12  3.000
 QWM  H21  C49  C46  117.98  3.000
 QWM  H20  C49  C46  118.36  3.000
 QWM  H21  C49  C34  117.84  3.000
 QWM  H20  C49  C34  118.21  3.000
 QWM  C46  C49  C34   59.96  3.000
 QWM  C06  N01  C02  114.29  3.000
 QWM  C04  N03  C02  115.09  3.000
 QWM  C06  N05  C04  114.61  3.000
 QWM  H23  N09  C16  118.33  3.000
 QWM  H23  N09  C02  116.32  3.000
 QWM  C16  N09  C02  125.11  3.000
 QWM  C19  N18  C11  118.46  3.000
 QWM  H22  N07  C12  118.12  3.000
 QWM  H22  N07  C04  116.20  3.000
 QWM  C12  N07  C04  125.16  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
 QWM  CONST_01  C20  C22  C24  C11     0.00   0.0  0
 QWM  CONST_02  C04  N05  C06  C11   180.00   0.0  0
 QWM  CONST_03  C02  N01  C06  C11   180.00   0.0  0
 QWM  CONST_04  C20  C19  N18  C11     0.00   0.0  0
 QWM  CONST_05  C24  C22  C20  C19     0.00   0.0  0
 QWM  CONST_06  C24  C11  N18  C19     0.00   0.0  0
 QWM  CONST_07  C06  C11  N18  C19   180.00   0.0  0
 QWM  CONST_08  C06  C11  C24  C22   180.00   0.0  0
 QWM  CONST_09  N18  C11  C24  C22     0.00   0.0  0
 QWM  CONST_10  N18  C19  C20  C22     0.00   0.0  0
 QWM  CONST_11  N05  C06  C11  C24     0.00   0.0  0
 QWM  CONST_12  N01  C06  C11  C24   180.00   0.0  0
 QWM  CONST_13  N05  C04  N03  C02     0.00   0.0  0
 QWM  CONST_14  N05  C06  N01  C02     0.00   0.0  0
 QWM  CONST_15  N01  C06  N05  C04     0.00   0.0  0
 QWM  CONST_16  N01  C02  N03  C04     0.00   0.0  0
 QWM  CONST_17  N03  C04  N05  C06     0.00   0.0  0
 QWM  CONST_18  N03  C02  N01  C06     0.00   0.0  0
 QWM  CONST_19  N18  C11  C06  N01     0.00   0.0  0
 QWM  CONST_20  N18  C11  C06  N05   180.00   0.0  0
 QWM  CONST_21  C26  C19  N18  C11   180.00   0.0  0
 QWM  CONST_22  C26  C19  C20  C22   180.00   0.0  0
 QWM  CONST_23  N07  C04  N03  C02   180.00   0.0  0
 QWM  CONST_24  N09  C02  N03  C04   180.00   0.0  0
 QWM  CONST_25  N07  C04  N05  C06   180.00   0.0  0
 QWM  CONST_26  N09  C02  N01  C06   180.00   0.0  0
 QWM  CONST_27  H3   C22  C24  C11   180.00   0.0  0
 QWM  CONST_28  H4   C24  C22  C20   180.00   0.0  0
 QWM  CONST_29  H2   C20  C22  C24   180.00   0.0  0
 QWM  CONST_30  N05  C04  N07  C12     0.00   0.0  0
 QWM  CONST_31  N03  C04  N07  C12   180.00   0.0  0
 QWM  CONST_32  N03  C02  N09  C16   180.00   0.0  0
 QWM  CONST_33  N01  C02  N09  C16     0.00   0.0  0
 QWM  CONST_34  H23  N09  C02  N01   180.00   0.0  0
 QWM  CONST_35  H22  N07  C04  N03     0.00   0.0  0
 QWM  Var_01    C40  C43  C14  C12   109.55  30.0  1
 QWM  Var_02    C49  C46  C34  C16  -108.74  30.0  1
 QWM  Var_03    H14  C40  C43  C14  -107.41  30.0  1
 QWM  Var_04    H20  C49  C46  C34  -107.96  30.0  1
 QWM  Var_05    F29  C26  C19  C20   -46.37  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QWM  chir_02  C12  C14  C36  N07  negativ
 QWM  chir_03  C16  N09  C30  C34  positiv
 QWM  chir_04  C14  C43  C40  C12  both
 QWM  chir_05  C34  C16  C46  C49  both

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
 QWM  plan-1  C11  0.020
 QWM  plan-1  C19  0.020
 QWM  plan-1  C20  0.020
 QWM  plan-1  C22  0.020
 QWM  plan-1  C24  0.020
 QWM  plan-1  C06  0.020
 QWM  plan-1  C26  0.020
 QWM  plan-1  N18  0.020
 QWM  plan-1  H2   0.020
 QWM  plan-1  H3   0.020
 QWM  plan-1  H4   0.020
 QWM  plan-2  C11  0.020
 QWM  plan-2  C02  0.020
 QWM  plan-2  C04  0.020
 QWM  plan-2  C06  0.020
 QWM  plan-2  N01  0.020
 QWM  plan-2  N03  0.020
 QWM  plan-2  N05  0.020
 QWM  plan-2  N09  0.020
 QWM  plan-2  N07  0.020
 QWM  plan-3  C02  0.020
 QWM  plan-3  C16  0.020
 QWM  plan-3  N09  0.020
 QWM  plan-3  H23  0.020
 QWM  plan-4  C04  0.020
 QWM  plan-4  C12  0.020
 QWM  plan-4  N07  0.020
 QWM  plan-4  H22  0.020

