# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 13:45:37 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(c(C)n1)c2ccnc(Nc3ccc(cc3)C(F)(F)F)n2
#
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
 CK4  CK4  4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine  ligand  37  24  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CK4
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
 CK4  F8B   F  F     0  -0.304  -0.8080  -0.1893  -6.7483
 CK4  C7B   C  CT    0   1.051   0.3801   0.1178  -6.2178
 CK4  F1B   F  F     0  -0.318   0.7226   1.3236  -6.7027
 CK4  F9B   F  F     0  -0.317   1.2704  -0.7511  -6.7248
 CK4  C4B   C  CR6   0  -0.220   0.3710   0.0989  -4.7275
 CK4  C5B   C  CR16  0  -0.256   1.5633   0.3229  -4.0411
 CK4  C6B   C  CR16  0  -0.345   1.5842   0.3186  -2.6644
 CK4  C3B   C  CR16  0  -0.275  -0.7887  -0.1244  -4.0018
 CK4  C2B   C  CR16  0  -0.301  -0.7787  -0.1301  -2.6147
 CK4  C1B   C  CR6   0   0.377   0.4143   0.0920  -1.9234
 CK4  N7    N  NH1   0  -0.774   0.5501   0.1048  -0.5474
 CK4  C2    C  CR6   0   0.608  -0.3610  -0.0496   0.4581
 CK4  N1    N  N     0  -0.468  -1.6416  -0.2448   0.1747
 CK4  C6    C  CR16  0   0.008  -2.4489  -0.3842   1.2204
 CK4  C5    C  CR16  0  -0.396  -2.0121  -0.3355   2.5258
 CK4  N3    N  N     0  -0.493   0.1708   0.0253   1.6780
 CK4  C4    C  CR6   0   0.303  -0.6413  -0.1208   2.7153
 CK4  C5A   C  CR5   0  -0.340  -0.0484  -0.0495   4.0415
 CK4  S4A   S  S2    0   0.230  -1.0285   0.1742   5.4489
 CK4  C1A   C  CR5   0   0.351   1.2698  -0.1455   4.4172
 CK4  C6A   C  CH3   0  -0.726   2.4511  -0.3606   3.5319
 CK4  N2A   N  N     0  -0.392   1.4814  -0.0445   5.7623
 CK4  C3A   C  CR5   0   0.075   0.3836   0.1272   6.4299
 CK4  C7A   C  CH3   0  -0.725   0.3070   0.2883   7.9061
 CK4  H5B   H  HCR6  0   0.275   2.4884   0.5036  -4.5736
 CK4  H6B   H  HCR6  0   0.279   2.5200   0.4949  -2.1479
 CK4  H3B   H  HCR6  0   0.269  -1.7310  -0.3041  -4.5011
 CK4  H2B   H  HCR6  0   0.294  -1.6956  -0.3094  -2.0786
 CK4  HN7   H  HNH1  0   0.412   1.4864   0.2638  -0.2059
 CK4  H6    H  HCR6  0   0.279  -3.4977  -0.5456   0.9993
 CK4  H5    H  HCR6  0   0.276  -2.7051  -0.4713   3.3434
 CK4  H6A1  H  HCH3  0   0.254   2.7331   0.5612   3.0215
 CK4  H6A2  H  HCH3  0   0.248   3.2987  -0.6880   4.1309
 CK4  H6A3  H  HCH3  0   0.252   2.2532  -1.1001   2.7598
 CK4  H7A1  H  HCH3  0   0.269   1.2904   0.1282   8.3419
 CK4  H7A2  H  HCH3  0   0.271  -0.0316   1.2899   8.1727
 CK4  H7A3  H  HCH3  0   0.269  -0.3921  -0.4219   8.3468

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
 CK4  F8B  C7B   single    1.337  0.020  1.337
 CK4  C7B  F1B   single    1.344  0.020  1.344
 CK4  C7B  F9B   single    1.343  0.020  1.343
 CK4  C7B  C4B   single    1.490  0.020  1.490
 CK4  C4B  C5B   aromatic  1.394  0.020  1.394
 CK4  C4B  C3B   aromatic  1.386  0.020  1.386
 CK4  C5B  C6B   aromatic  1.377  0.020  1.377
 CK4  C5B  H5B   single    0.930  0.020  1.080
 CK4  C6B  C1B   aromatic  1.403  0.020  1.403
 CK4  C6B  H6B   single    0.930  0.020  1.080
 CK4  C3B  C2B   aromatic  1.387  0.020  1.387
 CK4  C3B  H3B   single    0.930  0.020  1.080
 CK4  C2B  C1B   aromatic  1.397  0.020  1.397
 CK4  C2B  H2B   single    0.930  0.020  1.080
 CK4  C1B  N7    single    1.383  0.020  1.383
 CK4  N7   C2    single    1.366  0.020  1.366
 CK4  N7   HN7   single    0.860  0.020  1.020
 CK4  C2   N1    aromatic  1.326  0.020  1.326
 CK4  C2   N3    aromatic  1.333  0.020  1.333
 CK4  N1   C6    aromatic  1.328  0.020  1.328
 CK4  C6   C5    aromatic  1.377  0.020  1.377
 CK4  C6   H6    single    0.930  0.020  1.080
 CK4  C5   C4    aromatic  1.400  0.020  1.400
 CK4  C5   H5    single    0.930  0.020  1.080
 CK4  N3   C4    aromatic  1.325  0.020  1.325
 CK4  C4   C5A   single    1.454  0.020  1.454
 CK4  C5A  S4A   aromatic  1.730  0.020  1.730
 CK4  C5A  C1A   aromatic  1.374  0.020  1.374
 CK4  S4A  C3A   aromatic  1.720  0.020  1.720
 CK4  C1A  C6A   single    1.492  0.020  1.492
 CK4  C1A  N2A   aromatic  1.365  0.020  1.365
 CK4  C6A  H6A1  single    0.970  0.020  1.090
 CK4  C6A  H6A2  single    0.970  0.020  1.090
 CK4  C6A  H6A3  single    0.970  0.020  1.090
 CK4  N2A  C3A   aromatic  1.296  0.020  1.296
 CK4  C3A  C7A   single    1.487  0.020  1.487
 CK4  C7A  H7A1  single    0.970  0.020  1.090
 CK4  C7A  H7A2  single    0.970  0.020  1.090
 CK4  C7A  H7A3  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
 CK4  C4B   C7B  F9B   111.91  3.000
 CK4  C4B   C7B  F1B   111.94  3.000
 CK4  F9B   C7B  F1B   105.98  3.000
 CK4  C4B   C7B  F8B   112.86  3.000
 CK4  F9B   C7B  F8B   106.90  3.000
 CK4  F1B   C7B  F8B   106.82  3.000
 CK4  C3B   C4B  C5B   118.92  3.000
 CK4  C3B   C4B  C7B   122.05  3.000
 CK4  C5B   C4B  C7B   119.02  3.000
 CK4  H5B   C5B  C6B   118.64  3.000
 CK4  H5B   C5B  C4B   121.04  3.000
 CK4  C6B   C5B  C4B   120.33  3.000
 CK4  H6B   C6B  C1B   119.65  3.000
 CK4  H6B   C6B  C5B   119.30  3.000
 CK4  C1B   C6B  C5B   121.05  3.000
 CK4  H3B   C3B  C2B   117.86  3.000
 CK4  H3B   C3B  C4B   120.93  3.000
 CK4  C2B   C3B  C4B   121.21  3.000
 CK4  H2B   C2B  C1B   120.48  3.000
 CK4  H2B   C2B  C3B   119.49  3.000
 CK4  C1B   C2B  C3B   120.03  3.000
 CK4  N7    C1B  C2B   125.30  3.000
 CK4  N7    C1B  C6B   116.24  3.000
 CK4  C2B   C1B  C6B   118.46  3.000
 CK4  HN7   N7   C2    112.80  3.000
 CK4  HN7   N7   C1B   115.42  3.000
 CK4  C2    N7   C1B   131.77  3.000
 CK4  N3    C2   N1    126.09  3.000
 CK4  N3    C2   N7    113.66  3.000
 CK4  N1    C2   N7    120.24  3.000
 CK4  C6    N1   C2    115.73  3.000
 CK4  H6    C6   C5    120.36  3.000
 CK4  H6    C6   N1    116.30  3.000
 CK4  C5    C6   N1    123.34  3.000
 CK4  H5    C5   C4    123.01  3.000
 CK4  H5    C5   C6    120.62  3.000
 CK4  C4    C5   C6    116.36  3.000
 CK4  C4    N3   C2    117.75  3.000
 CK4  C5A   C4   N3    117.28  3.000
 CK4  C5A   C4   C5    122.00  3.000
 CK4  N3    C4   C5    120.72  3.000
 CK4  C1A   C5A  S4A   109.28  3.000
 CK4  C1A   C5A  C4    129.57  3.000
 CK4  S4A   C5A  C4    121.15  3.000
 CK4  C3A   S4A  C5A    89.74  3.000
 CK4  N2A   C1A  C6A   118.20  3.000
 CK4  N2A   C1A  C5A   114.39  3.000
 CK4  C6A   C1A  C5A   127.40  3.000
 CK4  H6A3  C6A  H6A2  109.14  3.000
 CK4  H6A3  C6A  H6A1  106.84  3.000
 CK4  H6A2  C6A  H6A1  108.08  3.000
 CK4  H6A3  C6A  C1A   112.05  3.000
 CK4  H6A2  C6A  C1A   109.48  3.000
 CK4  H6A1  C6A  C1A   111.14  3.000
 CK4  C3A   N2A  C1A   112.70  3.000
 CK4  C7A   C3A  N2A   124.70  3.000
 CK4  C7A   C3A  S4A   121.40  3.000
 CK4  N2A   C3A  S4A   113.90  3.000
 CK4  H7A3  C7A  H7A2  107.49  3.000
 CK4  H7A3  C7A  H7A1  108.79  3.000
 CK4  H7A2  C7A  H7A1  108.55  3.000
 CK4  H7A3  C7A  C3A   111.34  3.000
 CK4  H7A2  C7A  C3A   110.99  3.000
 CK4  H7A1  C7A  C3A   109.60  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
 CK4  CONST_01  C1B   C6B  C5B  C4B    0.00   0.0  0
 CK4  CONST_02  C1B   C2B  C3B  C4B    0.00   0.0  0
 CK4  CONST_03  C2B   C3B  C4B  C5B    0.00   0.0  0
 CK4  CONST_04  C2B   C1B  C6B  C5B    0.00   0.0  0
 CK4  CONST_05  C3B   C4B  C5B  C6B    0.00   0.0  0
 CK4  CONST_06  C3B   C2B  C1B  C6B    0.00   0.0  0
 CK4  CONST_07  C5    C6   N1   C2     0.00   0.0  0
 CK4  CONST_08  C5    C4   N3   C2     0.00   0.0  0
 CK4  CONST_09  C5A   C4   N3   C2   180.00   0.0  0
 CK4  CONST_10  C4    N3   C2   N1     0.00   0.0  0
 CK4  CONST_11  C4    C5   C6   N1     0.00   0.0  0
 CK4  CONST_12  N3    C2   N1   C6     0.00   0.0  0
 CK4  CONST_13  N3    C4   C5   C6     0.00   0.0  0
 CK4  CONST_14  C5A   C4   C5   C6   180.00   0.0  0
 CK4  CONST_19  C3A   S4A  C5A  C4   180.00   0.0  0
 CK4  CONST_20  N2A   C1A  C5A  C4   180.00   0.0  0
 CK4  CONST_21  N2A   C3A  S4A  C5A    0.00   0.0  0
 CK4  CONST_22  C3A   N2A  C1A  C5A    0.00   0.0  0
 CK4  CONST_23  N2A   C1A  C5A  S4A    0.00   0.0  0
 CK4  CONST_24  C1A   N2A  C3A  S4A    0.00   0.0  0
 CK4  CONST_25  C3A   S4A  C5A  C1A    0.00   0.0  0
 CK4  CONST_26  C6B   C5B  C4B  C7B  180.00   0.0  0
 CK4  CONST_27  C2B   C3B  C4B  C7B  180.00   0.0  0
 CK4  CONST_28  N7    C1B  C6B  C5B  180.00   0.0  0
 CK4  CONST_29  N7    C1B  C2B  C3B  180.00   0.0  0
 CK4  CONST_30  C6    N1   C2   N7   180.00   0.0  0
 CK4  CONST_31  C4    N3   C2   N7   180.00   0.0  0
 CK4  CONST_32  C6A   C1A  C5A  C4     0.00   0.0  0
 CK4  CONST_33  C7A   C3A  S4A  C5A  180.00   0.0  0
 CK4  CONST_34  C6A   C1A  C5A  S4A  180.00   0.0  0
 CK4  CONST_35  C7A   C3A  N2A  C1A  180.00   0.0  0
 CK4  CONST_36  C3A   N2A  C1A  C6A  180.00   0.0  0
 CK4  CONST_37  H6B   C6B  C5B  C4B  180.00   0.0  0
 CK4  CONST_38  H2B   C2B  C3B  C4B  180.00   0.0  0
 CK4  CONST_39  H3B   C3B  C4B  C5B  180.00   0.0  0
 CK4  CONST_40  H5B   C5B  C4B  C3B  180.00   0.0  0
 CK4  CONST_41  H6    C6   N1   C2   180.00   0.0  0
 CK4  CONST_42  H5    C5   C6   N1   180.00   0.0  0
 CK4  Var_01    C2    N7   C1B  C6B  178.56  30.0  2
 CK4  Var_02    N1    C2   N7   C1B   -0.51  30.0  2
 CK4  Var_03    C5B   C4B  C7B  F8B  176.25  30.0  2
 CK4  Var_04    H6A1  C6A  C1A  C5A   77.69  30.0  2
 CK4  Var_05    H7A1  C7A  C3A  S4A  174.36  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
 CK4  plan-1  C4   0.020
 CK4  plan-1  C5A  0.020
 CK4  plan-1  S4A  0.020
 CK4  plan-1  C1A  0.020
 CK4  plan-1  C6A  0.020
 CK4  plan-1  N2A  0.020
 CK4  plan-1  C3A  0.020
 CK4  plan-1  C7A  0.020
 CK4  plan-2  C7B  0.020
 CK4  plan-2  C4B  0.020
 CK4  plan-2  C5B  0.020
 CK4  plan-2  C6B  0.020
 CK4  plan-2  C3B  0.020
 CK4  plan-2  C2B  0.020
 CK4  plan-2  C1B  0.020
 CK4  plan-2  N7   0.020
 CK4  plan-2  H5B  0.020
 CK4  plan-2  H6B  0.020
 CK4  plan-2  H3B  0.020
 CK4  plan-2  H2B  0.020
 CK4  plan-3  N7   0.020
 CK4  plan-3  C2   0.020
 CK4  plan-3  N1   0.020
 CK4  plan-3  C6   0.020
 CK4  plan-3  C5   0.020
 CK4  plan-3  N3   0.020
 CK4  plan-3  C4   0.020
 CK4  plan-3  C5A  0.020
 CK4  plan-3  H6   0.020
 CK4  plan-3  H5   0.020

