# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 08:42:44 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N'-[4-(2-amino-4-methyl-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(N)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
 18K  18K  N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine  ligand  41  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_18K
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
 18K  S     S  S2    0   0.174  -4.9956   0.9729   0.0989
 18K  C1    C  CH3   0  -0.708  -2.9762  -2.4937  -0.1791
 18K  N1    N  N     0  -0.441  -5.2376  -1.5736  -0.1092
 18K  C2    C  CR5   0   0.362  -3.9008  -1.3253  -0.0850
 18K  N2    N  NH2   0  -0.790  -7.2771  -0.4413   0.0117
 18K  C3    C  CR5   0   0.315  -5.9377  -0.4751  -0.0238
 18K  N3    N  N     0  -0.466   0.2838   1.6922   0.1381
 18K  C4    C  CR5   0  -0.345  -3.5447  -0.0014   0.0221
 18K  N4    N  NH1   0  -0.760   1.0619  -0.4868  -0.0811
 18K  C5    C  CR6   0   0.307  -2.2393   0.6171   0.0701
 18K  N5    N  NT    0  -0.504   6.6518   0.1111   0.0824
 18K  C6    C  CR16  0  -0.392  -2.0798   2.0060   0.2104
 18K  N6    N  N     0  -0.508  -1.1777  -0.1744  -0.0255
 18K  C7    C  CR16  0   0.007  -0.7854   2.4742   0.2359
 18K  C8    C  CR6   0   0.588   0.0316   0.3913   0.0145
 18K  C9    C  CR6   0   0.331   2.4436  -0.2657  -0.0415
 18K  C10   C  CR16  0  -0.307   3.2571  -1.3178   0.3768
 18K  C11   C  CR16  0  -0.329   4.6356  -1.2099   0.3999
 18K  C12   C  CR6   0   0.376   5.2813  -0.0205   0.0214
 18K  C13   C  CH3   0  -0.508   7.2718   1.2486  -0.5545
 18K  C14   C  CH3   0  -0.506   7.4566  -1.0751   0.2589
 18K  C15   C  CR16  0  -0.334   4.4537   1.0256  -0.4140
 18K  C16   C  CR16  0  -0.260   3.0726   0.9092  -0.4470
 18K  H1    H  HCH3  0   0.246  -2.3493  -2.4355  -1.0678
 18K  H1A   H  HCH3  0   0.246  -2.3004  -2.5404   0.6732
 18K  H1B   H  HCH3  0   0.237  -3.5561  -3.4134  -0.2197
 18K  HN2   H  HNH2  0   0.389  -7.7691   0.4201  -0.1541
 18K  HN2A  H  HNH2  0   0.388  -7.7685  -1.2827  -0.2437
 18K  HN4   H  HNH1  0   0.377   0.7691  -1.4520  -0.0864
 18K  H6    H  HCR6  0   0.245  -2.9109   2.6913   0.2944
 18K  H7    H  HCR6  0   0.247  -0.5941   3.5368   0.3401
 18K  H10   H  HCR6  0   0.229   2.8055  -2.2522   0.6901
 18K  H11   H  HCR6  0   0.243   5.1997  -2.0705   0.7297
 18K  H13   H  HCH3  0   0.236   8.3446   1.2142  -0.3815
 18K  H13A  H  HCH3  0   0.216   7.1063   1.2833  -1.6381
 18K  H13B  H  HCH3  0   0.227   6.9111   2.1875  -0.1313
 18K  H14   H  HCH3  0   0.216   7.3319  -1.8051  -0.5497
 18K  H14A  H  HCH3  0   0.235   8.5058  -0.7929   0.2974
 18K  H14B  H  HCH3  0   0.226   7.2259  -1.5775   1.1997
 18K  H15   H  HCR6  0   0.242   4.8777   1.9616  -0.7493
 18K  H16   H  HCR6  0   0.255   2.4928   1.7491  -0.7962

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
 18K  C4   S     aromatic  1.749  0.020  1.749
 18K  S    C3    aromatic  1.732  0.020  1.732
 18K  C1   C2    single    1.493  0.020  1.493
 18K  C1   H1    single    0.970  0.020  1.090
 18K  C1   H1A   single    0.970  0.020  1.090
 18K  C1   H1B   single    0.970  0.020  1.090
 18K  C2   N1    aromatic  1.360  0.020  1.360
 18K  N1   C3    aromatic  1.305  0.020  1.305
 18K  C2   C4    aromatic  1.375  0.020  1.375
 18K  C3   N2    single    1.340  0.020  1.340
 18K  N2   HN2   single    0.890  0.020  1.040
 18K  N2   HN2A  single    0.890  0.020  1.040
 18K  C7   N3    aromatic  1.328  0.020  1.328
 18K  N3   C8    aromatic  1.331  0.020  1.331
 18K  C5   C4    single    1.445  0.020  1.445
 18K  C8   N4    single    1.357  0.020  1.357
 18K  N4   C9    single    1.400  0.020  1.400
 18K  N4   HN4   single    0.860  0.020  1.020
 18K  C6   C5    aromatic  1.405  0.020  1.405
 18K  C5   N6    aromatic  1.328  0.020  1.328
 18K  C12  N5    single    1.378  0.020  1.378
 18K  C13  N5    single    1.444  0.020  1.444
 18K  N5   C14   single    1.444  0.020  1.444
 18K  C7   C6    aromatic  1.377  0.020  1.377
 18K  C6   H6    single    0.930  0.020  1.080
 18K  C8   N6    aromatic  1.336  0.020  1.336
 18K  C7   H7    single    0.930  0.020  1.080
 18K  C9   C10   aromatic  1.394  0.020  1.394
 18K  C9   C16   aromatic  1.393  0.020  1.393
 18K  C10  C11   aromatic  1.383  0.020  1.383
 18K  C10  H10   single    0.930  0.020  1.080
 18K  C11  C12   aromatic  1.405  0.020  1.405
 18K  C11  H11   single    0.930  0.020  1.080
 18K  C15  C12   aromatic  1.403  0.020  1.403
 18K  C13  H13   single    0.970  0.020  1.090
 18K  C13  H13A  single    0.970  0.020  1.090
 18K  C13  H13B  single    0.970  0.020  1.090
 18K  C14  H14   single    0.970  0.020  1.090
 18K  C14  H14A  single    0.970  0.020  1.090
 18K  C14  H14B  single    0.970  0.020  1.090
 18K  C16  C15   aromatic  1.386  0.020  1.386
 18K  C15  H15   single    0.930  0.020  1.080
 18K  C16  H16   single    0.930  0.020  1.080

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
 18K  C4    S    C3     88.99  3.000
 18K  H1B   C1   H1A   108.90  3.000
 18K  H1B   C1   H1    108.75  3.000
 18K  H1A   C1   H1    106.48  3.000
 18K  H1B   C1   C2    109.50  3.000
 18K  H1A   C1   C2    111.63  3.000
 18K  H1    C1   C2    111.48  3.000
 18K  C3    N1   C2    111.86  3.000
 18K  C4    C2   N1    115.58  3.000
 18K  C4    C2   C1    126.73  3.000
 18K  N1    C2   C1    117.69  3.000
 18K  HN2A  N2   HN2   115.78  3.000
 18K  HN2A  N2   C3    117.37  3.000
 18K  HN2   N2   C3    120.41  3.000
 18K  N2    C3   N1    123.98  3.000
 18K  N2    C3   S     121.37  3.000
 18K  N1    C3   S     114.61  3.000
 18K  C8    N3   C7    115.45  3.000
 18K  C5    C4   C2    130.42  3.000
 18K  C5    C4   S     120.62  3.000
 18K  C2    C4   S     108.96  3.000
 18K  HN4   N4   C9    115.96  3.000
 18K  HN4   N4   C8    113.53  3.000
 18K  C9    N4   C8    130.18  3.000
 18K  N6    C5   C6    120.38  3.000
 18K  N6    C5   C4    117.69  3.000
 18K  C6    C5   C4    121.93  3.000
 18K  C14   N5   C13   117.50  3.000
 18K  C14   N5   C12   118.76  3.000
 18K  C13   N5   C12   118.87  3.000
 18K  H6    C6   C7    120.40  3.000
 18K  H6    C6   C5    123.19  3.000
 18K  C7    C6   C5    116.41  3.000
 18K  C8    N6   C5    117.99  3.000
 18K  H7    C7   C6    120.05  3.000
 18K  H7    C7   N3    116.22  3.000
 18K  C6    C7   N3    123.73  3.000
 18K  N6    C8   N4    114.28  3.000
 18K  N6    C8   N3    126.04  3.000
 18K  N4    C8   N3    119.68  3.000
 18K  C16   C9   C10   117.41  3.000
 18K  C16   C9   N4    124.80  3.000
 18K  C10   C9   N4    117.73  3.000
 18K  H10   C10  C11   118.53  3.000
 18K  H10   C10  C9    119.61  3.000
 18K  C11   C10  C9    121.85  3.000
 18K  H11   C11  C12   121.09  3.000
 18K  H11   C11  C10   117.60  3.000
 18K  C12   C11  C10   121.30  3.000
 18K  C15   C12  C11   116.33  3.000
 18K  C15   C12  N5    121.94  3.000
 18K  C11   C12  N5    121.73  3.000
 18K  H13B  C13  H13A  107.83  3.000
 18K  H13B  C13  H13   106.96  3.000
 18K  H13A  C13  H13   107.89  3.000
 18K  H13B  C13  N5    111.40  3.000
 18K  H13A  C13  N5    113.33  3.000
 18K  H13   C13  N5    109.19  3.000
 18K  H14B  C14  H14A  107.04  3.000
 18K  H14B  C14  H14   107.78  3.000
 18K  H14A  C14  H14   107.98  3.000
 18K  H14B  C14  N5    111.45  3.000
 18K  H14A  C14  N5    109.20  3.000
 18K  H14   C14  N5    113.16  3.000
 18K  H15   C15  C16   117.14  3.000
 18K  H15   C15  C12   120.69  3.000
 18K  C16   C15  C12   122.16  3.000
 18K  H16   C16  C15   118.54  3.000
 18K  H16   C16  C9    120.55  3.000
 18K  C15   C16  C9    120.91  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
 18K  CONST_01  N1    C2   C4   S      0.00   0.0  0
 18K  CONST_02  C6    C5   C4   S      0.00   0.0  0
 18K  CONST_03  N6    C5   C4   S    180.00   0.0  0
 18K  CONST_04  C2    N1   C3   S      0.00   0.0  0
 18K  CONST_05  C5    C4   C2   N1   180.00   0.0  0
 18K  CONST_06  C4    S    C3   N1     0.00   0.0  0
 18K  CONST_07  C3    S    C4   C2     0.00   0.0  0
 18K  CONST_08  C6    C5   C4   C2   180.00   0.0  0
 18K  CONST_09  N6    C5   C4   C2     0.00   0.0  0
 18K  CONST_10  C5    C4   S    C3   180.00   0.0  0
 18K  CONST_11  C4    C2   N1   C3     0.00   0.0  0
 18K  CONST_12  C5    C6   C7   N3     0.00   0.0  0
 18K  CONST_13  C5    N6   C8   N3     0.00   0.0  0
 18K  CONST_14  C7    C6   C5   C4   180.00   0.0  0
 18K  CONST_15  C8    N6   C5   C4   180.00   0.0  0
 18K  CONST_16  C8    N6   C5   C6     0.00   0.0  0
 18K  CONST_17  C8    N3   C7   C6     0.00   0.0  0
 18K  CONST_18  C7    C6   C5   N6     0.00   0.0  0
 18K  CONST_19  C7    N3   C8   N6     0.00   0.0  0
 18K  CONST_20  C12   C11  C10  C9     0.00   0.0  0
 18K  CONST_21  C12   C15  C16  C9     0.00   0.0  0
 18K  CONST_22  C15   C16  C9   C10    0.00   0.0  0
 18K  CONST_23  C15   C12  C11  C10    0.00   0.0  0
 18K  CONST_24  C16   C9   C10  C11    0.00   0.0  0
 18K  CONST_25  C16   C15  C12  C11    0.00   0.0  0
 18K  CONST_26  C1    C2   C4   S    180.00   0.0  0
 18K  CONST_27  C3    N1   C2   C1   180.00   0.0  0
 18K  CONST_28  C5    C4   C2   C1     0.00   0.0  0
 18K  CONST_29  N2    C3   N1   C2   180.00   0.0  0
 18K  CONST_30  C4    S    C3   N2   180.00   0.0  0
 18K  CONST_31  C7    N3   C8   N4   180.00   0.0  0
 18K  CONST_32  C5    N6   C8   N4   180.00   0.0  0
 18K  CONST_33  C11   C10  C9   N4   180.00   0.0  0
 18K  CONST_34  C15   C16  C9   N4   180.00   0.0  0
 18K  CONST_35  C10   C11  C12  N5   180.00   0.0  0
 18K  CONST_36  C16   C15  C12  N5   180.00   0.0  0
 18K  CONST_37  H6    C6   C7   N3   180.00   0.0  0
 18K  CONST_38  H7    C7   C6   C5   180.00   0.0  0
 18K  CONST_39  H11   C11  C10  C9   180.00   0.0  0
 18K  CONST_40  H15   C15  C16  C9   180.00   0.0  0
 18K  CONST_41  H16   C16  C9   C10  180.00   0.0  0
 18K  CONST_42  H10   C10  C11  C12  180.00   0.0  0
 18K  CONST_43  C13   N5   C12  C11  180.00   0.0  0
 18K  CONST_44  C14   N5   C12  C11    0.00   0.0  0
 18K  CONST_45  C15   C12  N5   C13    0.00   0.0  0
 18K  CONST_46  C15   C12  N5   C14  180.00   0.0  0
 18K  CONST_48  HN2A  N2   C3   S    180.00   0.0  0
 18K  Var_01    C9    N4   C8   N3     1.71  30.0  2
 18K  Var_02    C10   C9   N4   C8   154.42  30.0  2
 18K  Var_03    H1    C1   C2   N1   118.33  30.0  2
 18K  Var_04    H13   C13  N5   C12  178.08  30.0  3
 18K  Var_05    H14   C14  N5   C12   60.37  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
 18K  plan-1  S     0.020
 18K  plan-1  C1    0.020
 18K  plan-1  N1    0.020
 18K  plan-1  C2    0.020
 18K  plan-1  N2    0.020
 18K  plan-1  C3    0.020
 18K  plan-1  C4    0.020
 18K  plan-1  C5    0.020
 18K  plan-2  N3    0.020
 18K  plan-2  C4    0.020
 18K  plan-2  N4    0.020
 18K  plan-2  C5    0.020
 18K  plan-2  C6    0.020
 18K  plan-2  N6    0.020
 18K  plan-2  C7    0.020
 18K  plan-2  C8    0.020
 18K  plan-2  H6    0.020
 18K  plan-2  H7    0.020
 18K  plan-3  N4    0.020
 18K  plan-3  N5    0.020
 18K  plan-3  C9    0.020
 18K  plan-3  C10   0.020
 18K  plan-3  C11   0.020
 18K  plan-3  C12   0.020
 18K  plan-3  C15   0.020
 18K  plan-3  C16   0.020
 18K  plan-3  H10   0.020
 18K  plan-3  H11   0.020
 18K  plan-3  H15   0.020
 18K  plan-3  H16   0.020
 18K  plan-4  N2    0.020
 18K  plan-4  C3    0.020
 18K  plan-4  HN2   0.020
 18K  plan-4  HN2A  0.020
 18K  plan-5  N5    0.020
 18K  plan-5  C12   0.020
 18K  plan-5  C13   0.020
 18K  plan-5  C14   0.020

