# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:03:55 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(c(C)n1)c2ccnc(N)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
 CK2  CK2  4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine  ligand  24  14  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CK2
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
 CK2  C7A   C  CH3   0  -0.726  -0.2731   0.1513   4.4808
 CK2  C3A   C  CR5   0   0.074   0.0548   0.0679   3.0329
 CK2  S4A   S  S2    0   0.225  -1.1731   0.1328   1.8305
 CK2  N2A   N  N     0  -0.393   1.2538  -0.0412   2.5527
 CK2  C1A   C  CR5   0   0.346   1.2738  -0.0736   1.1871
 CK2  C6A   C  CH3   0  -0.723   2.5950  -0.2046   0.5053
 CK2  C5A   C  CR5   0  -0.339   0.0354   0.0112   0.5985
 CK2  C4    C  CR6   0   0.299  -0.3268   0.0062  -0.8127
 CK2  N3    N  N     0  -0.484   0.6531   0.1944  -1.6876
 CK2  C5    C  CR16  0  -0.398  -1.6450  -0.1859  -1.2346
 CK2  C6    C  CR16  0  -0.023  -1.8574  -0.1638  -2.6000
 CK2  N1    N  N     0  -0.458  -0.8934   0.0206  -3.4876
 CK2  C2    C  CR6   0   0.540   0.3350   0.1902  -2.9841
 CK2  N7    N  NH2   0  -0.824   1.3358   0.4092  -3.8582
 CK2  H7A1  H  HCH3  0   0.268   0.6244  -0.0243   5.0693
 CK2  H7A2  H  HCH3  0   0.270  -0.6660   1.1363   4.7355
 CK2  H7A3  H  HCH3  0   0.268  -1.0259  -0.5844   4.7628
 CK2  H6A1  H  HCH3  0   0.252   2.8994   0.7379   0.0498
 CK2  H6A2  H  HCH3  0   0.245   3.3513  -0.4915   1.2336
 CK2  H6A3  H  HCH3  0   0.251   2.5689  -0.9423  -0.2931
 CK2  H5    H  HCR6  0   0.267  -2.4653  -0.3567  -0.5526
 CK2  H6    H  HCR6  0   0.272  -2.8571  -0.3076  -2.9961
 CK2  HN71  H  HNH2  0   0.396   1.1730   0.2473  -4.8365
 CK2  HN72  H  HNH2  0   0.396   2.2855   0.3559  -3.5338

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
 CK2  C7A  C3A   single    1.487  0.020  1.487
 CK2  C7A  H7A1  single    0.970  0.020  1.090
 CK2  C7A  H7A2  single    0.970  0.020  1.090
 CK2  C7A  H7A3  single    0.970  0.020  1.090
 CK2  C3A  S4A   aromatic  1.720  0.020  1.720
 CK2  C3A  N2A   aromatic  1.296  0.020  1.296
 CK2  S4A  C5A   aromatic  1.730  0.020  1.730
 CK2  N2A  C1A   aromatic  1.366  0.020  1.366
 CK2  C1A  C6A   single    1.492  0.020  1.492
 CK2  C1A  C5A   aromatic  1.374  0.020  1.374
 CK2  C6A  H6A1  single    0.970  0.020  1.090
 CK2  C6A  H6A2  single    0.970  0.020  1.090
 CK2  C6A  H6A3  single    0.970  0.020  1.090
 CK2  C5A  C4    single    1.457  0.020  1.457
 CK2  C4   N3    aromatic  1.327  0.020  1.327
 CK2  C4   C5    aromatic  1.397  0.020  1.397
 CK2  N3   C2    aromatic  1.335  0.020  1.335
 CK2  C5   C6    aromatic  1.382  0.020  1.382
 CK2  C5   H5    single    0.930  0.020  1.080
 CK2  C6   N1    aromatic  1.323  0.020  1.323
 CK2  C6   H6    single    0.930  0.020  1.080
 CK2  N1   C2    aromatic  1.338  0.020  1.338
 CK2  C2   N7    single    1.347  0.020  1.347
 CK2  N7   HN71  single    0.890  0.020  1.040
 CK2  N7   HN72  single    0.890  0.020  1.040

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
 CK2  H7A3  C7A  H7A2  107.48  3.000
 CK2  H7A3  C7A  H7A1  108.73  3.000
 CK2  H7A2  C7A  H7A1  108.47  3.000
 CK2  H7A3  C7A  C3A   111.50  3.000
 CK2  H7A2  C7A  C3A   110.95  3.000
 CK2  H7A1  C7A  C3A   109.62  3.000
 CK2  N2A   C3A  S4A   113.86  3.000
 CK2  N2A   C3A  C7A   124.71  3.000
 CK2  S4A   C3A  C7A   121.42  3.000
 CK2  C5A   S4A  C3A    89.80  3.000
 CK2  C1A   N2A  C3A   112.70  3.000
 CK2  C5A   C1A  C6A   127.42  3.000
 CK2  C5A   C1A  N2A   114.43  3.000
 CK2  C6A   C1A  N2A   118.14  3.000
 CK2  H6A3  C6A  H6A2  109.22  3.000
 CK2  H6A3  C6A  H6A1  106.64  3.000
 CK2  H6A2  C6A  H6A1  108.27  3.000
 CK2  H6A3  C6A  C1A   111.95  3.000
 CK2  H6A2  C6A  C1A   109.43  3.000
 CK2  H6A1  C6A  C1A   111.23  3.000
 CK2  C4    C5A  C1A   129.71  3.000
 CK2  C4    C5A  S4A   121.09  3.000
 CK2  C1A   C5A  S4A   109.20  3.000
 CK2  C5    C4   N3    121.13  3.000
 CK2  C5    C4   C5A   121.83  3.000
 CK2  N3    C4   C5A   117.04  3.000
 CK2  C2    N3   C4    117.64  3.000
 CK2  H5    C5   C6    120.63  3.000
 CK2  H5    C5   C4    123.19  3.000
 CK2  C6    C5   C4    116.17  3.000
 CK2  H6    C6   N1    116.42  3.000
 CK2  H6    C6   C5    120.01  3.000
 CK2  N1    C6   C5    123.57  3.000
 CK2  C2    N1   C6    115.72  3.000
 CK2  N7    C2   N1    117.29  3.000
 CK2  N7    C2   N3    116.93  3.000
 CK2  N1    C2   N3    125.76  3.000
 CK2  HN72  N7   HN71  117.31  3.000
 CK2  HN72  N7   C2    118.95  3.000
 CK2  HN71  N7   C2    119.03  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
 CK2  CONST_01  C1A   C5A  S4A  C3A     0.00   0.0  0
 CK2  CONST_02  C4    C5A  S4A  C3A   180.00   0.0  0
 CK2  CONST_03  C5A   C1A  N2A  C3A     0.00   0.0  0
 CK2  CONST_04  C1A   N2A  C3A  S4A     0.00   0.0  0
 CK2  CONST_05  N2A   C1A  C5A  S4A     0.00   0.0  0
 CK2  CONST_06  N3    C4   C5A  S4A   180.00   0.0  0
 CK2  CONST_07  C5    C4   C5A  S4A     0.00   0.0  0
 CK2  CONST_08  C5A   S4A  C3A  N2A     0.00   0.0  0
 CK2  CONST_09  C4    C5A  C1A  N2A   180.00   0.0  0
 CK2  CONST_10  N3    C4   C5A  C1A     0.00   0.0  0
 CK2  CONST_11  C5    C4   C5A  C1A   180.00   0.0  0
 CK2  CONST_12  C2    N3   C4   C5A   180.00   0.0  0
 CK2  CONST_13  C6    C5   C4   C5A   180.00   0.0  0
 CK2  CONST_14  N1    C2   N3   C4      0.00   0.0  0
 CK2  CONST_15  N1    C6   C5   C4      0.00   0.0  0
 CK2  CONST_16  C6    C5   C4   N3      0.00   0.0  0
 CK2  CONST_17  C6    N1   C2   N3      0.00   0.0  0
 CK2  CONST_18  C2    N3   C4   C5      0.00   0.0  0
 CK2  CONST_19  C2    N1   C6   C5      0.00   0.0  0
 CK2  CONST_20  C5A   S4A  C3A  C7A   180.00   0.0  0
 CK2  CONST_21  C1A   N2A  C3A  C7A   180.00   0.0  0
 CK2  CONST_22  C6A   C1A  N2A  C3A   180.00   0.0  0
 CK2  CONST_23  C6A   C1A  C5A  S4A   180.00   0.0  0
 CK2  CONST_24  C4    C5A  C1A  C6A     0.00   0.0  0
 CK2  CONST_25  N7    C2   N3   C4    180.00   0.0  0
 CK2  CONST_26  N7    C2   N1   C6    180.00   0.0  0
 CK2  CONST_27  H5    C5   C4   C5A     0.00   0.0  0
 CK2  CONST_28  H6    C6   C5   C4    180.00   0.0  0
 CK2  CONST_29  HN71  N7   C2   N3    180.00   0.0  0
 CK2  CONST_30  HN72  N7   C2   N3      0.00   0.0  0
 CK2  Var_01    H7A1  C7A  C3A  S4A   173.46  30.0  2
 CK2  Var_02    H6A1  C6A  C1A  N2A  -106.28  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
 CK2  plan-1  C7A   0.020
 CK2  plan-1  C3A   0.020
 CK2  plan-1  S4A   0.020
 CK2  plan-1  N2A   0.020
 CK2  plan-1  C1A   0.020
 CK2  plan-1  C6A   0.020
 CK2  plan-1  C5A   0.020
 CK2  plan-1  C4    0.020
 CK2  plan-2  C5A   0.020
 CK2  plan-2  C4    0.020
 CK2  plan-2  N3    0.020
 CK2  plan-2  C5    0.020
 CK2  plan-2  C6    0.020
 CK2  plan-2  N1    0.020
 CK2  plan-2  C2    0.020
 CK2  plan-2  N7    0.020
 CK2  plan-2  H5    0.020
 CK2  plan-2  H6    0.020
 CK2  plan-3  C2    0.020
 CK2  plan-3  N7    0.020
 CK2  plan-3  HN71  0.020
 CK2  plan-3  HN72  0.020

