# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 15:46:31 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)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
 CK6  CK6  4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol  ligand  37  22  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CK6
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
 CK6  C6A   C  CH3   0  -0.725   2.2997   0.3177   2.0694
 CK6  C1A   C  CR5   0   0.371   1.0978   0.1005   2.9276
 CK6  N2A   N  N     0  -0.461   1.2793   0.0906   4.2739
 CK6  C3A   C  CR5   0   0.339   0.1552  -0.1034   4.9144
 CK6  N7A   N  NH1   0  -0.642   0.0595  -0.1471   6.2422
 CK6  C8A   C  CH3   0  -0.514   1.2170  -0.0083   7.0952
 CK6  C5A   C  CR5   0  -0.357  -0.1953  -0.0898   2.4982
 CK6  S4A   S  S2    0   0.171  -1.2359  -0.2920   3.8930
 CK6  C4    C  CR6   0   0.300  -0.7394  -0.1376   1.1619
 CK6  C5    C  CR16  0  -0.409  -2.1114  -0.3275   0.9225
 CK6  N3    N  N     0  -0.506   0.1036   0.0049   0.1448
 CK6  C2    C  CR6   0   0.581  -0.3930  -0.0417  -1.0925
 CK6  N1    N  N     0  -0.472  -1.6715  -0.2077  -1.4188
 CK6  C6    C  CR16  0  -0.011  -2.5073  -0.3491  -0.3951
 CK6  N7    N  NH1   0  -0.765   0.5409   0.0925  -2.0717
 CK6  C1B   C  CR6   0   0.334   0.4089   0.0303  -3.4615
 CK6  C2B   C  CR16  0  -0.286  -0.7519   0.3637  -4.1608
 CK6  C3B   C  CR16  0  -0.331  -0.7804   0.3075  -5.5459
 CK6  C6B   C  CR16  0  -0.330   1.5344  -0.3441  -4.1962
 CK6  C5B   C  CR16  0  -0.372   1.5099  -0.3888  -5.5801
 CK6  C4B   C  CR6   0   0.335   0.3455  -0.0683  -6.2706
 CK6  O7B   O  OH1   0  -0.638   0.2576  -0.1026  -7.6191
 CK6  H6A1  H  HCH3  0   0.251   2.2147   1.2380   1.4922
 CK6  H6A2  H  HCH3  0   0.245   3.1864   0.3814   2.6967
 CK6  H6A3  H  HCH3  0   0.253   2.4318  -0.4871   1.3487
 CK6  H7A   H  HNH1  0   0.415  -0.8264  -0.3588   6.6679
 CK6  H8A1  H  HCH3  0   0.258   0.8794  -0.0290   8.1269
 CK6  H8A2  H  HCH3  0   0.241   1.9312  -0.8191   6.9452
 CK6  H8A3  H  HCH3  0   0.243   1.7283   0.9373   6.9160
 CK6  H5    H  HCR6  0   0.265  -2.8371  -0.4471   1.7141
 CK6  H6    H  HCR6  0   0.269  -3.5533  -0.4871  -0.6465
 CK6  HN7   H  HNH1  0   0.402   1.4863   0.1215  -1.7217
 CK6  H2B   H  HCR6  0   0.271  -1.6415   0.6655  -3.6317
 CK6  H3B   H  HCR6  0   0.262  -1.6923   0.5693  -6.0684
 CK6  H6B   H  HCR6  0   0.269   2.4495  -0.6087  -3.6792
 CK6  H5B   H  HCR6  0   0.272   2.4042  -0.6854  -6.1162
 CK6  H7B   H  HOH1  0   0.472   1.0963  -0.3842  -8.0004

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
 CK6  C6A  C1A   single    1.493  0.020  1.493
 CK6  C6A  H6A1  single    0.970  0.020  1.090
 CK6  C6A  H6A2  single    0.970  0.020  1.090
 CK6  C6A  H6A3  single    0.970  0.020  1.090
 CK6  C1A  N2A   aromatic  1.358  0.020  1.358
 CK6  C1A  C5A   aromatic  1.376  0.020  1.376
 CK6  N2A  C3A   aromatic  1.308  0.020  1.308
 CK6  C3A  N7A   single    1.332  0.020  1.332
 CK6  C3A  S4A   aromatic  1.736  0.020  1.736
 CK6  N7A  C8A   single    1.444  0.020  1.444
 CK6  N7A  H7A   single    0.860  0.020  1.020
 CK6  C8A  H8A1  single    0.970  0.020  1.090
 CK6  C8A  H8A2  single    0.970  0.020  1.090
 CK6  C8A  H8A3  single    0.970  0.020  1.090
 CK6  C5A  S4A   aromatic  1.752  0.020  1.752
 CK6  C5A  C4    single    1.444  0.020  1.444
 CK6  C4   C5    aromatic  1.406  0.020  1.406
 CK6  C4   N3    aromatic  1.329  0.020  1.329
 CK6  C5   C6    aromatic  1.376  0.020  1.376
 CK6  C5   H5    single    0.930  0.020  1.080
 CK6  N3   C2    aromatic  1.334  0.020  1.334
 CK6  C2   N1    aromatic  1.330  0.020  1.330
 CK6  C2   N7    single    1.360  0.020  1.360
 CK6  N1   C6    aromatic  1.329  0.020  1.329
 CK6  C6   H6    single    0.930  0.020  1.080
 CK6  N7   C1B   single    1.397  0.020  1.397
 CK6  N7   HN7   single    0.860  0.020  1.020
 CK6  C1B  C2B   aromatic  1.396  0.020  1.396
 CK6  C1B  C6B   aromatic  1.395  0.020  1.395
 CK6  C2B  C3B   aromatic  1.386  0.020  1.386
 CK6  C2B  H2B   single    0.930  0.020  1.080
 CK6  C3B  C4B   aromatic  1.391  0.020  1.391
 CK6  C3B  H3B   single    0.930  0.020  1.080
 CK6  C6B  C5B   aromatic  1.385  0.020  1.385
 CK6  C6B  H6B   single    0.930  0.020  1.080
 CK6  C5B  C4B   aromatic  1.391  0.020  1.391
 CK6  C5B  H5B   single    0.930  0.020  1.080
 CK6  C4B  O7B   single    1.352  0.020  1.352
 CK6  O7B  H7B   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
 CK6  H6A3  C6A  H6A2  109.03  3.000
 CK6  H6A3  C6A  H6A1  106.45  3.000
 CK6  H6A2  C6A  H6A1  108.64  3.000
 CK6  H6A3  C6A  C1A   111.77  3.000
 CK6  H6A2  C6A  C1A   109.47  3.000
 CK6  H6A1  C6A  C1A   111.38  3.000
 CK6  C5A   C1A  N2A   115.71  3.000
 CK6  C5A   C1A  C6A   126.69  3.000
 CK6  N2A   C1A  C6A   117.60  3.000
 CK6  C3A   N2A  C1A   111.81  3.000
 CK6  S4A   C3A  N7A   121.69  3.000
 CK6  S4A   C3A  N2A   114.62  3.000
 CK6  N7A   C3A  N2A   123.69  3.000
 CK6  H7A   N7A  C8A   118.45  3.000
 CK6  H7A   N7A  C3A   119.49  3.000
 CK6  C8A   N7A  C3A   121.87  3.000
 CK6  H8A3  C8A  H8A2  108.37  3.000
 CK6  H8A3  C8A  H8A1  108.58  3.000
 CK6  H8A2  C8A  H8A1  108.66  3.000
 CK6  H8A3  C8A  N7A   111.24  3.000
 CK6  H8A2  C8A  N7A   111.84  3.000
 CK6  H8A1  C8A  N7A   108.06  3.000
 CK6  C4    C5A  S4A   120.62  3.000
 CK6  C4    C5A  C1A   130.37  3.000
 CK6  S4A   C5A  C1A   109.01  3.000
 CK6  C5A   S4A  C3A    88.85  3.000
 CK6  N3    C4   C5    120.23  3.000
 CK6  N3    C4   C5A   117.77  3.000
 CK6  C5    C4   C5A   122.01  3.000
 CK6  H5    C5   C6    120.43  3.000
 CK6  H5    C5   C4    123.08  3.000
 CK6  C6    C5   C4    116.49  3.000
 CK6  C2    N3   C4    118.03  3.000
 CK6  N7    C2   N1    119.73  3.000
 CK6  N7    C2   N3    114.13  3.000
 CK6  N1    C2   N3    126.15  3.000
 CK6  C6    N1   C2    115.39  3.000
 CK6  H6    C6   N1    116.20  3.000
 CK6  H6    C6   C5    120.09  3.000
 CK6  N1    C6   C5    123.71  3.000
 CK6  HN7   N7   C1B   115.78  3.000
 CK6  HN7   N7   C2    113.37  3.000
 CK6  C1B   N7   C2    130.31  3.000
 CK6  C6B   C1B  C2B   118.11  3.000
 CK6  C6B   C1B  N7    117.35  3.000
 CK6  C2B   C1B  N7    124.49  3.000
 CK6  H2B   C2B  C3B   118.99  3.000
 CK6  H2B   C2B  C1B   120.48  3.000
 CK6  C3B   C2B  C1B   120.53  3.000
 CK6  H3B   C3B  C4B   119.70  3.000
 CK6  H3B   C3B  C2B   119.30  3.000
 CK6  C4B   C3B  C2B   120.99  3.000
 CK6  H6B   C6B  C5B   118.93  3.000
 CK6  H6B   C6B  C1B   119.69  3.000
 CK6  C5B   C6B  C1B   121.37  3.000
 CK6  H5B   C5B  C4B   120.53  3.000
 CK6  H5B   C5B  C6B   119.24  3.000
 CK6  C4B   C5B  C6B   120.23  3.000
 CK6  O7B   C4B  C5B   122.94  3.000
 CK6  O7B   C4B  C3B   118.30  3.000
 CK6  C5B   C4B  C3B   118.76  3.000
 CK6  H7B   O7B  C4B   110.22  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
 CK6  CONST_01  S4A   C3A  N2A  C1A     0.00   0.0  0
 CK6  CONST_02  C3A   S4A  C5A  C1A     0.00   0.0  0
 CK6  CONST_03  C5    C4   C5A  C1A   180.00   0.0  0
 CK6  CONST_04  N3    C4   C5A  C1A     0.00   0.0  0
 CK6  CONST_05  S4A   C5A  C1A  N2A     0.00   0.0  0
 CK6  CONST_06  C4    C5A  C1A  N2A   180.00   0.0  0
 CK6  CONST_07  C5A   S4A  C3A  N2A     0.00   0.0  0
 CK6  CONST_08  C5A   C1A  N2A  C3A     0.00   0.0  0
 CK6  CONST_09  C4    C5A  S4A  C3A   180.00   0.0  0
 CK6  CONST_10  C6    C5   C4   C5A   180.00   0.0  0
 CK6  CONST_11  C2    N3   C4   C5A   180.00   0.0  0
 CK6  CONST_12  C5    C4   C5A  S4A     0.00   0.0  0
 CK6  CONST_13  N3    C4   C5A  S4A   180.00   0.0  0
 CK6  CONST_14  N1    C6   C5   C4      0.00   0.0  0
 CK6  CONST_15  N1    C2   N3   C4      0.00   0.0  0
 CK6  CONST_16  C2    N3   C4   C5      0.00   0.0  0
 CK6  CONST_17  C2    N1   C6   C5      0.00   0.0  0
 CK6  CONST_18  C6    C5   C4   N3      0.00   0.0  0
 CK6  CONST_19  C6    N1   C2   N3      0.00   0.0  0
 CK6  CONST_20  C4B   C3B  C2B  C1B     0.00   0.0  0
 CK6  CONST_21  C4B   C5B  C6B  C1B     0.00   0.0  0
 CK6  CONST_22  C5B   C6B  C1B  C2B     0.00   0.0  0
 CK6  CONST_23  C5B   C4B  C3B  C2B     0.00   0.0  0
 CK6  CONST_24  C6B   C1B  C2B  C3B     0.00   0.0  0
 CK6  CONST_25  C6B   C5B  C4B  C3B     0.00   0.0  0
 CK6  CONST_26  C3A   N2A  C1A  C6A   180.00   0.0  0
 CK6  CONST_27  S4A   C5A  C1A  C6A   180.00   0.0  0
 CK6  CONST_28  C4    C5A  C1A  C6A     0.00   0.0  0
 CK6  CONST_29  N7A   C3A  N2A  C1A   180.00   0.0  0
 CK6  CONST_30  C5A   S4A  C3A  N7A   180.00   0.0  0
 CK6  CONST_31  N7    C2   N3   C4    180.00   0.0  0
 CK6  CONST_32  N7    C2   N1   C6    180.00   0.0  0
 CK6  CONST_33  C3B   C2B  C1B  N7    180.00   0.0  0
 CK6  CONST_34  C5B   C6B  C1B  N7    180.00   0.0  0
 CK6  CONST_35  O7B   C4B  C3B  C2B   180.00   0.0  0
 CK6  CONST_36  O7B   C4B  C5B  C6B   180.00   0.0  0
 CK6  CONST_37  H5    C5   C4   C5A     0.00   0.0  0
 CK6  CONST_38  H6    C6   C5   C4    180.00   0.0  0
 CK6  CONST_39  H3B   C3B  C2B  C1B   180.00   0.0  0
 CK6  CONST_40  H5B   C5B  C6B  C1B   180.00   0.0  0
 CK6  CONST_41  H6B   C6B  C1B  C2B   180.00   0.0  0
 CK6  CONST_42  H2B   C2B  C1B  C6B   180.00   0.0  0
 CK6  CONST_43  C8A   N7A  C3A  N2A     0.00   0.0  0
 CK6  CONST_44  S4A   C3A  N7A  C8A   180.00   0.0  0
 CK6  CONST_45  H7A   N7A  C3A  N2A   180.00   0.0  0
 CK6  Var_01    C1B   N7   C2   N3    176.55  30.0  2
 CK6  Var_02    C2B   C1B  N7   C2     28.33  30.0  2
 CK6  Var_03    H6A1  C6A  C1A  N2A  -116.85  30.0  2
 CK6  Var_04    H8A1  C8A  N7A  C3A   177.29  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
 CK6  plan-1  C6A  0.020
 CK6  plan-1  C1A  0.020
 CK6  plan-1  N2A  0.020
 CK6  plan-1  C3A  0.020
 CK6  plan-1  N7A  0.020
 CK6  plan-1  C5A  0.020
 CK6  plan-1  S4A  0.020
 CK6  plan-1  C4   0.020
 CK6  plan-2  C5A  0.020
 CK6  plan-2  C4   0.020
 CK6  plan-2  C5   0.020
 CK6  plan-2  N3   0.020
 CK6  plan-2  C2   0.020
 CK6  plan-2  N1   0.020
 CK6  plan-2  C6   0.020
 CK6  plan-2  N7   0.020
 CK6  plan-2  H5   0.020
 CK6  plan-2  H6   0.020
 CK6  plan-3  N7   0.020
 CK6  plan-3  C1B  0.020
 CK6  plan-3  C2B  0.020
 CK6  plan-3  C3B  0.020
 CK6  plan-3  C6B  0.020
 CK6  plan-3  C5B  0.020
 CK6  plan-3  C4B  0.020
 CK6  plan-3  O7B  0.020
 CK6  plan-3  H2B  0.020
 CK6  plan-3  H3B  0.020
 CK6  plan-3  H6B  0.020
 CK6  plan-3  H5B  0.020
 CK6  plan-4  C3A  0.020
 CK6  plan-4  N7A  0.020
 CK6  plan-4  C8A  0.020
 CK6  plan-4  H7A  0.020

