# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 15:07:51 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1
#
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
 CK8  CK8  N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine  ligand  42  23  .  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_CK8
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
 CK8  C6    C  CR16  0  -0.010   2.4462   0.2219  -0.7394
 CK8  N1    N  N     0  -0.463   1.6447   0.0762   0.3073
 CK8  C2    C  CR6   0   0.582   0.3523  -0.0773   0.0273
 CK8  N3    N  N     0  -0.498  -0.1851  -0.1032  -1.1965
 CK8  C4    C  CR6   0   0.306   0.6270   0.0433  -2.2324
 CK8  C5    C  CR16  0  -0.403   2.0045   0.2171  -2.0457
 CK8  C5A   C  CR5   0  -0.342   0.0268   0.0146  -3.5581
 CK8  C1A   C  CR5   0   0.348  -1.2911  -0.1276  -3.9249
 CK8  N2A   N  N     0  -0.392  -1.5058  -0.1162  -5.2733
 CK8  C3A   C  CR5   0   0.076  -0.4118   0.0290  -5.9538
 CK8  S4A   S  S2    0   0.225   0.9989   0.1657  -4.9815
 CK8  C6A   C  CH3   0  -0.725  -2.4728  -0.2924  -3.0283
 CK8  C7A   C  CH3   0  -0.725  -0.3407   0.0932  -7.4375
 CK8  N7    N  NH1   0  -0.762  -0.5415  -0.2207   1.0359
 CK8  C1B   C  CR6   0   0.315  -0.3400  -0.1945   2.4223
 CK8  C2B   C  CR16  0  -0.280   0.8150  -0.6393   3.0600
 CK8  C3B   C  CR16  0  -0.353   0.9179  -0.6194   4.4422
 CK8  C4B   C  CR6   0   0.372  -0.1346  -0.1809   5.2625
 CK8  C5B   C  CR16  0  -0.346  -1.2918   0.2699   4.6046
 CK8  C6B   C  CR16  0  -0.321  -1.3838   0.2620   3.2248
 CK8  N7B   N  NT    0  -0.502  -0.0469  -0.2081   6.6379
 CK8  C8B   C  CH3   0  -0.535  -1.0083   0.5407   7.4135
 CK8  C9B   C  CH3   0  -0.537   1.2370  -0.4563   7.2496
 CK8  H6    H  HCR6  0   0.272   3.5011   0.3494  -0.5224
 CK8  H5    H  HCR6  0   0.269   2.7019   0.3406  -2.8614
 CK8  H6A1  H  HCH3  0   0.252  -2.4055  -1.2079  -2.4417
 CK8  H6A2  H  HCH3  0   0.252  -2.5579   0.5268  -2.3164
 CK8  H6A3  H  HCH3  0   0.246  -3.3791  -0.3308  -3.6293
 CK8  H7A1  H  HCH3  0   0.269  -1.3075  -0.1685  -7.8613
 CK8  H7A2  H  HCH3  0   0.271  -0.0776   1.0974  -7.7723
 CK8  H7A3  H  HCH3  0   0.268   0.4110  -0.5905  -7.8304
 CK8  HN7   H  HNH1  0   0.401  -1.5015  -0.2396   0.7271
 CK8  H2B   H  HCR6  0   0.263   1.6545  -1.0004   2.4863
 CK8  H3B   H  HCR6  0   0.263   1.8457  -0.9678   4.8730
 CK8  H5B   H  HCR6  0   0.263  -2.1416   0.6391   5.1604
 CK8  H6B   H  HCR6  0   0.261  -2.2947   0.6259   2.7637
 CK8  H8B1  H  HCH3  0   0.250  -0.8185   0.3761   8.4715
 CK8  H8B2  H  HCH3  0   0.221  -0.9686   1.6204   7.2264
 CK8  H8B3  H  HCH3  0   0.239  -2.0279   0.2052   7.2200
 CK8  H9B1  H  HCH3  0   0.251   1.1144  -0.5045   8.3290
 CK8  H9B2  H  HCH3  0   0.239   1.6490  -1.4155   6.9325
 CK8  H9B3  H  HCH3  0   0.221   1.9814   0.3189   7.0297

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
 CK8  C6   N1    aromatic  1.326  0.020  1.326
 CK8  C6   C5    aromatic  1.379  0.020  1.379
 CK8  C6   H6    single    0.930  0.020  1.080
 CK8  N1   C2    aromatic  1.331  0.020  1.331
 CK8  C2   N3    aromatic  1.337  0.020  1.337
 CK8  C2   N7    single    1.355  0.020  1.355
 CK8  N3   C4    aromatic  1.324  0.020  1.324
 CK8  C4   C5    aromatic  1.401  0.020  1.401
 CK8  C4   C5A   single    1.456  0.020  1.456
 CK8  C5   H5    single    0.930  0.020  1.080
 CK8  C5A  C1A   aromatic  1.375  0.020  1.375
 CK8  C5A  S4A   aromatic  1.730  0.020  1.730
 CK8  C1A  N2A   aromatic  1.365  0.020  1.365
 CK8  C1A  C6A   single    1.492  0.020  1.492
 CK8  N2A  C3A   aromatic  1.296  0.020  1.296
 CK8  C3A  S4A   aromatic  1.719  0.020  1.719
 CK8  C3A  C7A   single    1.487  0.020  1.487
 CK8  C6A  H6A1  single    0.970  0.020  1.090
 CK8  C6A  H6A2  single    0.970  0.020  1.090
 CK8  C6A  H6A3  single    0.970  0.020  1.090
 CK8  C7A  H7A1  single    0.970  0.020  1.090
 CK8  C7A  H7A2  single    0.970  0.020  1.090
 CK8  C7A  H7A3  single    0.970  0.020  1.090
 CK8  N7   C1B   single    1.401  0.020  1.401
 CK8  N7   HN7   single    0.860  0.020  1.020
 CK8  C1B  C2B   aromatic  1.392  0.020  1.392
 CK8  C1B  C6B   aromatic  1.393  0.020  1.393
 CK8  C2B  C3B   aromatic  1.386  0.020  1.386
 CK8  C2B  H2B   single    0.930  0.020  1.080
 CK8  C3B  C4B   aromatic  1.405  0.020  1.405
 CK8  C3B  H3B   single    0.930  0.020  1.080
 CK8  C4B  C5B   aromatic  1.405  0.020  1.405
 CK8  C4B  N7B   single    1.378  0.020  1.378
 CK8  C5B  C6B   aromatic  1.383  0.020  1.383
 CK8  C5B  H5B   single    0.930  0.020  1.080
 CK8  C6B  H6B   single    0.930  0.020  1.080
 CK8  N7B  C8B   single    1.444  0.020  1.444
 CK8  N7B  C9B   single    1.444  0.020  1.444
 CK8  C8B  H8B1  single    0.970  0.020  1.090
 CK8  C8B  H8B2  single    0.970  0.020  1.090
 CK8  C8B  H8B3  single    0.970  0.020  1.090
 CK8  C9B  H9B1  single    0.970  0.020  1.090
 CK8  C9B  H9B2  single    0.970  0.020  1.090
 CK8  C9B  H9B3  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
 CK8  H6    C6   C5    120.10  3.000
 CK8  H6    C6   N1    116.28  3.000
 CK8  C5    C6   N1    123.62  3.000
 CK8  C2    N1   C6    115.68  3.000
 CK8  N7    C2   N3    114.47  3.000
 CK8  N7    C2   N1    119.73  3.000
 CK8  N3    C2   N1    125.80  3.000
 CK8  C4    N3   C2    117.87  3.000
 CK8  C5A   C4   C5    121.96  3.000
 CK8  C5A   C4   N3    117.22  3.000
 CK8  C5    C4   N3    120.82  3.000
 CK8  H5    C5   C4    123.25  3.000
 CK8  H5    C5   C6    120.54  3.000
 CK8  C4    C5   C6    116.21  3.000
 CK8  S4A   C5A  C1A   109.15  3.000
 CK8  S4A   C5A  C4    121.06  3.000
 CK8  C1A   C5A  C4    129.80  3.000
 CK8  C6A   C1A  N2A   118.01  3.000
 CK8  C6A   C1A  C5A   127.58  3.000
 CK8  N2A   C1A  C5A   114.41  3.000
 CK8  C3A   N2A  C1A   112.74  3.000
 CK8  C7A   C3A  S4A   121.45  3.000
 CK8  C7A   C3A  N2A   124.68  3.000
 CK8  S4A   C3A  N2A   113.87  3.000
 CK8  C3A   S4A  C5A    89.84  3.000
 CK8  H6A3  C6A  H6A2  108.82  3.000
 CK8  H6A3  C6A  H6A1  108.61  3.000
 CK8  H6A2  C6A  H6A1  106.56  3.000
 CK8  H6A3  C6A  C1A   109.36  3.000
 CK8  H6A2  C6A  C1A   111.82  3.000
 CK8  H6A1  C6A  C1A   111.56  3.000
 CK8  H7A3  C7A  H7A2  107.50  3.000
 CK8  H7A3  C7A  H7A1  108.78  3.000
 CK8  H7A2  C7A  H7A1  108.44  3.000
 CK8  H7A3  C7A  C3A   111.46  3.000
 CK8  H7A2  C7A  C3A   110.95  3.000
 CK8  H7A1  C7A  C3A   109.63  3.000
 CK8  HN7   N7   C1B   116.11  3.000
 CK8  HN7   N7   C2    113.69  3.000
 CK8  C1B   N7   C2    129.76  3.000
 CK8  C6B   C1B  C2B   117.53  3.000
 CK8  C6B   C1B  N7    117.92  3.000
 CK8  C2B   C1B  N7    124.50  3.000
 CK8  H2B   C2B  C3B   118.51  3.000
 CK8  H2B   C2B  C1B   120.58  3.000
 CK8  C3B   C2B  C1B   120.91  3.000
 CK8  H3B   C3B  C4B   120.74  3.000
 CK8  H3B   C3B  C2B   117.16  3.000
 CK8  C4B   C3B  C2B   122.09  3.000
 CK8  N7B   C4B  C5B   121.72  3.000
 CK8  N7B   C4B  C3B   121.93  3.000
 CK8  C5B   C4B  C3B   116.34  3.000
 CK8  H5B   C5B  C6B   117.58  3.000
 CK8  H5B   C5B  C4B   121.09  3.000
 CK8  C6B   C5B  C4B   121.33  3.000
 CK8  H6B   C6B  C5B   118.58  3.000
 CK8  H6B   C6B  C1B   119.64  3.000
 CK8  C5B   C6B  C1B   121.78  3.000
 CK8  C9B   N7B  C8B   116.97  3.000
 CK8  C9B   N7B  C4B   118.87  3.000
 CK8  C8B   N7B  C4B   118.89  3.000
 CK8  H8B3  C8B  H8B2  107.85  3.000
 CK8  H8B3  C8B  H8B1  106.82  3.000
 CK8  H8B2  C8B  H8B1  107.98  3.000
 CK8  H8B3  C8B  N7B   111.56  3.000
 CK8  H8B2  C8B  N7B   113.24  3.000
 CK8  H8B1  C8B  N7B   109.13  3.000
 CK8  H9B3  C9B  H9B2  107.86  3.000
 CK8  H9B3  C9B  H9B1  107.87  3.000
 CK8  H9B2  C9B  H9B1  106.99  3.000
 CK8  H9B3  C9B  N7B   113.39  3.000
 CK8  H9B2  C9B  N7B   111.34  3.000
 CK8  H9B1  C9B  N7B   109.14  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
 CK8  CONST_01  N3    C2   N1   C6      0.00   0.0  0
 CK8  CONST_02  N3    C4   C5   C6      0.00   0.0  0
 CK8  CONST_03  C5A   C4   C5   C6    180.00   0.0  0
 CK8  CONST_04  C4    C5   C6   N1      0.00   0.0  0
 CK8  CONST_05  C4    N3   C2   N1      0.00   0.0  0
 CK8  CONST_06  C5    C6   N1   C2      0.00   0.0  0
 CK8  CONST_07  C5    C4   N3   C2      0.00   0.0  0
 CK8  CONST_08  C5A   C4   N3   C2    180.00   0.0  0
 CK8  CONST_09  C1A   C5A  C4   N3      0.00   0.0  0
 CK8  CONST_10  S4A   C5A  C4   N3    180.00   0.0  0
 CK8  CONST_11  N2A   C1A  C5A  C4    180.00   0.0  0
 CK8  CONST_12  C3A   S4A  C5A  C4    180.00   0.0  0
 CK8  CONST_13  C1A   C5A  C4   C5    180.00   0.0  0
 CK8  CONST_14  S4A   C5A  C4   C5      0.00   0.0  0
 CK8  CONST_15  C3A   N2A  C1A  C5A     0.00   0.0  0
 CK8  CONST_16  N2A   C3A  S4A  C5A     0.00   0.0  0
 CK8  CONST_17  C3A   S4A  C5A  C1A     0.00   0.0  0
 CK8  CONST_18  S4A   C3A  N2A  C1A     0.00   0.0  0
 CK8  CONST_19  S4A   C5A  C1A  N2A     0.00   0.0  0
 CK8  CONST_20  C4B   C3B  C2B  C1B     0.00   0.0  0
 CK8  CONST_21  C4B   C5B  C6B  C1B     0.00   0.0  0
 CK8  CONST_22  C5B   C6B  C1B  C2B     0.00   0.0  0
 CK8  CONST_23  C5B   C4B  C3B  C2B     0.00   0.0  0
 CK8  CONST_24  C6B   C1B  C2B  C3B     0.00   0.0  0
 CK8  CONST_25  C6B   C5B  C4B  C3B     0.00   0.0  0
 CK8  CONST_26  N7    C2   N1   C6    180.00   0.0  0
 CK8  CONST_27  N7    C2   N3   C4    180.00   0.0  0
 CK8  CONST_28  C6A   C1A  C5A  C4      0.00   0.0  0
 CK8  CONST_29  C7A   C3A  S4A  C5A   180.00   0.0  0
 CK8  CONST_30  C7A   C3A  N2A  C1A   180.00   0.0  0
 CK8  CONST_31  C6A   C1A  N2A  C3A   180.00   0.0  0
 CK8  CONST_32  C6A   C1A  C5A  S4A   180.00   0.0  0
 CK8  CONST_33  C3B   C2B  C1B  N7    180.00   0.0  0
 CK8  CONST_34  C5B   C6B  C1B  N7    180.00   0.0  0
 CK8  CONST_35  N7B   C4B  C3B  C2B   180.00   0.0  0
 CK8  CONST_36  N7B   C4B  C5B  C6B   180.00   0.0  0
 CK8  CONST_37  H5    C5   C6   N1    180.00   0.0  0
 CK8  CONST_38  H6    C6   N1   C2    180.00   0.0  0
 CK8  CONST_39  H3B   C3B  C2B  C1B   180.00   0.0  0
 CK8  CONST_40  H5B   C5B  C6B  C1B   180.00   0.0  0
 CK8  CONST_41  H6B   C6B  C1B  C2B   180.00   0.0  0
 CK8  CONST_42  H2B   C2B  C3B  C4B   180.00   0.0  0
 CK8  CONST_43  C8B   N7B  C4B  C3B   180.00   0.0  0
 CK8  CONST_44  C9B   N7B  C4B  C3B     0.00   0.0  0
 CK8  CONST_46  C9B   N7B  C4B  C5B   180.00   0.0  0
 CK8  Var_01    C1B   N7   C2   N1      2.32  30.0  2
 CK8  Var_02    C2B   C1B  N7   C2    -32.43  30.0  2
 CK8  Var_03    H6A1  C6A  C1A  C5A   -62.53  30.0  2
 CK8  Var_04    H7A1  C7A  C3A  N2A    -9.62  30.0  2
 CK8  Var_05    H8B1  C8B  N7B  C4B   177.73  30.0  3
 CK8  Var_06    H9B1  C9B  N7B  C4B  -176.54  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
 CK8  plan-1  C4   0.020
 CK8  plan-1  C5A  0.020
 CK8  plan-1  C1A  0.020
 CK8  plan-1  N2A  0.020
 CK8  plan-1  C3A  0.020
 CK8  plan-1  S4A  0.020
 CK8  plan-1  C6A  0.020
 CK8  plan-1  C7A  0.020
 CK8  plan-2  C6   0.020
 CK8  plan-2  N1   0.020
 CK8  plan-2  C2   0.020
 CK8  plan-2  N3   0.020
 CK8  plan-2  C4   0.020
 CK8  plan-2  C5   0.020
 CK8  plan-2  C5A  0.020
 CK8  plan-2  N7   0.020
 CK8  plan-2  H6   0.020
 CK8  plan-2  H5   0.020
 CK8  plan-3  N7   0.020
 CK8  plan-3  C1B  0.020
 CK8  plan-3  C2B  0.020
 CK8  plan-3  C3B  0.020
 CK8  plan-3  C4B  0.020
 CK8  plan-3  C5B  0.020
 CK8  plan-3  C6B  0.020
 CK8  plan-3  N7B  0.020
 CK8  plan-3  H2B  0.020
 CK8  plan-3  H3B  0.020
 CK8  plan-3  H5B  0.020
 CK8  plan-3  H6B  0.020
 CK8  plan-4  C4B  0.020
 CK8  plan-4  N7B  0.020
 CK8  plan-4  C8B  0.020
 CK8  plan-4  C9B  0.020

