# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 11:40:31 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccnc1c2sc(N)nc2C
#
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
 46P  46P  4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine  ligand  23  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_46P
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
 46P  C4   C  CR5   0   0.436   1.2759  -0.1892   0.3671
 46P  C5   C  CR15  0  -0.232   3.3083  -0.7128   0.7662
 46P  C6   C  CR15  0  -0.109   3.3399   0.5256   0.1929
 46P  N2   N  N     0  -0.449   2.0230  -1.1452   0.8781
 46P  N3   N  NR5   0  -0.438   2.0394   0.8490  -0.0656
 46P  C2   C  CR5   0   0.287  -2.5810   0.1250   0.3915
 46P  N    N  N     0  -0.450  -2.3076  -1.0671  -0.0446
 46P  S    S  S2    0   0.167  -1.1869   1.0948   0.7636
 46P  C3   C  CR5   0  -0.381  -0.1700  -0.2360   0.2606
 46P  C1   C  CR5   0   0.361  -0.9586  -1.2824  -0.1181
 46P  C    C  CH3   0  -0.728  -0.4800  -2.6081  -0.6024
 46P  H1   H  HCR5  0   0.249   4.1425  -1.3078   1.1047
 46P  H2   H  HCR5  0   0.288   4.1526   1.1895  -0.0508
 46P  H3   H  HNH2  0   0.404  -4.5786   0.0710   0.1803
 46P  H4   H  HNH2  0   0.408  -3.9791   1.5879   0.6485
 46P  H5   H  HCH3  0   0.260   1.2104   2.7825   0.0209
 46P  H6   H  HCH3  0   0.274   2.4319   2.5201  -1.2250
 46P  H7   H  HCH3  0   0.266   0.8145   1.8487  -1.4341
 46P  H8   H  HCH3  0   0.250  -0.6437  -3.3763   0.1560
 46P  H9   H  HCH3  0   0.245  -1.0364  -2.9070  -1.4908
 46P  H10  H  HCH3  0   0.247   0.5808  -2.5974  -0.8370
 46P  C7   C  CH3   0  -0.537   1.5923   2.0668  -0.7059
 46P  N1   N  NH2   0  -0.818  -3.8275   0.5943   0.6014

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
 46P  C5  N2   aromatic  1.361  0.020  1.361
 46P  C5  C6   aromatic  1.365  0.020  1.365
 46P  N2  C4   aromatic  1.317  0.020  1.317
 46P  S   C3   aromatic  1.749  0.020  1.749
 46P  S   C2   aromatic  1.739  0.020  1.739
 46P  C6  N3   aromatic  1.365  0.020  1.365
 46P  C4  C3   single    1.451  0.020  1.451
 46P  C4  N3   aromatic  1.359  0.020  1.359
 46P  C3  C1   aromatic  1.364  0.020  1.364
 46P  N3  C7   single    1.447  0.020  1.447
 46P  C2  N1   single    1.348  0.020  1.348
 46P  C2  N    aromatic  1.298  0.020  1.298
 46P  C1  N    aromatic  1.368  0.020  1.368
 46P  C1  C    single    1.490  0.020  1.490
 46P  C5  H1   single    0.930  0.020  1.080
 46P  C6  H2   single    0.930  0.020  1.080
 46P  N1  H3   single    0.890  0.020  1.040
 46P  N1  H4   single    0.890  0.020  1.040
 46P  C7  H5   single    0.970  0.020  1.090
 46P  C7  H6   single    0.970  0.020  1.090
 46P  C7  H7   single    0.970  0.020  1.090
 46P  C   H8   single    0.970  0.020  1.090
 46P  C   H9   single    0.970  0.020  1.090
 46P  C   H10  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
 46P  C3   C4  N3  124.13  3.000
 46P  N3   C4  N2  111.06  3.000
 46P  C3   C4  N2  124.80  3.000
 46P  H1   C5  N2  121.95  3.000
 46P  H1   C5  C6  127.88  3.000
 46P  N2   C5  C6  110.17  3.000
 46P  H2   C6  N3  122.00  3.000
 46P  H2   C6  C5  132.19  3.000
 46P  N3   C6  C5  105.81  3.000
 46P  C5   N2  C4  105.86  3.000
 46P  C7   N3  C6  125.30  3.000
 46P  C7   N3  C4  127.60  3.000
 46P  C6   N3  C4  107.09  3.000
 46P  S    C2  N   114.53  3.000
 46P  N    C2  N1  124.50  3.000
 46P  S    C2  N1  120.92  3.000
 46P  C1   N   C2  111.73  3.000
 46P  C3   S   C2   88.86  3.000
 46P  C1   C3  S   109.12  3.000
 46P  C1   C3  C4  128.42  3.000
 46P  S    C3  C4  122.27  3.000
 46P  C    C1  C3  125.95  3.000
 46P  C    C1  N   118.30  3.000
 46P  C3   C1  N   115.75  3.000
 46P  H10  C   H9  108.97  3.000
 46P  H10  C   H8  107.66  3.000
 46P  H9   C   H8  107.26  3.000
 46P  H10  C   C1  112.02  3.000
 46P  H9   C   C1  110.17  3.000
 46P  H8   C   C1  110.61  3.000
 46P  H7   C7  H6  108.45  3.000
 46P  H7   C7  H5  109.13  3.000
 46P  H6   C7  H5  108.40  3.000
 46P  H7   C7  N3  110.40  3.000
 46P  H6   C7  N3  108.90  3.000
 46P  H5   C7  N3  111.48  3.000
 46P  H4   N1  H3  114.84  3.000
 46P  H4   N1  C2  119.36  3.000
 46P  H3   N1  C2  116.32  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
 46P  CONST_01  C6  C5  N2  C4    0.00   0.0  0
 46P  CONST_02  C2  S   C3  C4  180.00   0.0  0
 46P  CONST_03  N   C1  C3  C4  180.00   0.0  0
 46P  CONST_04  C5  C6  N3  C4    0.00   0.0  0
 46P  CONST_05  C3  C4  N2  C5  180.00   0.0  0
 46P  CONST_06  N3  C4  N2  C5    0.00   0.0  0
 46P  CONST_07  N2  C4  N3  C6    0.00   0.0  0
 46P  CONST_08  C3  C4  N3  C6  180.00   0.0  0
 46P  CONST_09  N3  C6  C5  N2    0.00   0.0  0
 46P  CONST_14  C1  C3  S   C2    0.00   0.0  0
 46P  CONST_15  C3  C1  N   C2    0.00   0.0  0
 46P  CONST_16  C3  S   C2  N     0.00   0.0  0
 46P  CONST_17  S   C3  C1  N     0.00   0.0  0
 46P  CONST_18  C1  N   C2  S     0.00   0.0  0
 46P  CONST_19  C   C1  C3  C4    0.00   0.0  0
 46P  CONST_20  C7  N3  C6  C5  180.00   0.0  0
 46P  CONST_21  C3  S   C2  N1  180.00   0.0  0
 46P  CONST_22  C1  N   C2  N1  180.00   0.0  0
 46P  CONST_23  N2  C4  N3  C7  180.00   0.0  0
 46P  CONST_24  C3  C4  N3  C7    0.00   0.0  0
 46P  CONST_25  C   C1  N   C2  180.00   0.0  0
 46P  CONST_26  C   C1  C3  S   180.00   0.0  0
 46P  CONST_27  H1  C5  N2  C4  180.00   0.0  0
 46P  CONST_28  H2  C6  N3  C4  180.00   0.0  0
 46P  Var_01    H5  C7  N3  C4   79.77  30.0  2
 46P  Var_02    H8  C   C1  N   -72.97  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
 46P  plan-1  C4  0.020
 46P  plan-1  C5  0.020
 46P  plan-1  C6  0.020
 46P  plan-1  N2  0.020
 46P  plan-1  N3  0.020
 46P  plan-1  C3  0.020
 46P  plan-1  H1  0.020
 46P  plan-1  H2  0.020
 46P  plan-1  C7  0.020
 46P  plan-2  C4  0.020
 46P  plan-2  C2  0.020
 46P  plan-2  N   0.020
 46P  plan-2  S   0.020
 46P  plan-2  C3  0.020
 46P  plan-2  C1  0.020
 46P  plan-2  C   0.020
 46P  plan-2  N1  0.020
 46P  plan-3  C2  0.020
 46P  plan-3  H3  0.020
 46P  plan-3  H4  0.020
 46P  plan-3  N1  0.020

