# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 20:57:12 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(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
 L22  L22  4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine  ligand  20  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L22
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
 L22  N13   N  NH2   0  -0.821   3.8583  -1.2800  -0.1911
 L22  C10   C  CR5   0   0.270   2.7457  -0.5213  -0.0936
 L22  S9    S  S2    0   0.185   2.8488   1.2243  -0.0651
 L22  C5    C  CR15  0  -0.544   1.1297   1.2958  -0.0218
 L22  N6    N  N     0  -0.458   1.5355  -0.9819  -0.0732
 L22  C2    C  CR5   0   0.320   0.6197   0.0376  -0.0343
 L22  C1    C  CR6   0   0.242  -0.8122  -0.2737  -0.0065
 L22  C4    C  CR16  0  -0.378  -1.2654  -1.5895  -0.0172
 L22  C8    C  CR16  0  -0.018  -2.6400  -1.7550   0.0078
 L22  N11   N  N     0  -0.456  -3.4958  -0.7481   0.0440
 L22  C7    C  CR6   0   0.538  -2.9561   0.4789   0.0559
 L22  N3    N  N     0  -0.490  -1.6522   0.7540   0.0288
 L22  N12   N  NH2   0  -0.826  -3.8057   1.5222   0.1293
 L22  H131  H  HNH2  0   0.407   4.7407  -0.8925   0.0973
 L22  H132  H  HNH2  0   0.404   3.7463  -2.2600   0.0143
 L22  H5    H  HCR5  0   0.301   0.6026   2.2350   0.0133
 L22  H4    H  HCR6  0   0.266  -0.5904  -2.4301  -0.0471
 L22  H8    H  HCR6  0   0.269  -3.0694  -2.7515  -0.0023
 L22  H121  H  HNH2  0   0.395  -4.7854   1.3639  -0.0280
 L22  H122  H  HNH2  0   0.395  -3.4556   2.4492  -0.0371

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
 L22  N13  C10   single    1.350  0.020  1.350
 L22  C10  S9    aromatic  1.749  0.020  1.749
 L22  C10  N6    aromatic  1.295  0.020  1.295
 L22  S9   C5    aromatic  1.721  0.020  1.721
 L22  C5   C2    aromatic  1.358  0.020  1.358
 L22  N6   C2    aromatic  1.371  0.020  1.371
 L22  C2   C1    single    1.466  0.020  1.466
 L22  C1   C4    aromatic  1.392  0.020  1.392
 L22  C1   N3    aromatic  1.328  0.020  1.328
 L22  C4   C8    aromatic  1.385  0.020  1.385
 L22  C8   N11   aromatic  1.322  0.020  1.322
 L22  N11  C7    aromatic  1.340  0.020  1.340
 L22  C7   N3    aromatic  1.333  0.020  1.333
 L22  C7   N12   single    1.348  0.020  1.348
 L22  N13  H131  single    0.890  0.020  1.040
 L22  N13  H132  single    0.890  0.020  1.040
 L22  C5   H5    single    0.930  0.020  1.080
 L22  C4   H4    single    0.930  0.020  1.080
 L22  C8   H8    single    0.930  0.020  1.080
 L22  N12  H121  single    0.890  0.020  1.040
 L22  N12  H122  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
 L22  H132  N13  H131  114.44  3.000
 L22  H132  N13  C10   116.12  3.000
 L22  H131  N13  C10   119.05  3.000
 L22  N6    C10  S9    114.20  3.000
 L22  N6    C10  N13   124.84  3.000
 L22  S9    C10  N13   120.89  3.000
 L22  C5    S9   C10    89.02  3.000
 L22  H5    C5   C2    128.63  3.000
 L22  H5    C5   S9    121.71  3.000
 L22  C2    C5   S9    109.66  3.000
 L22  C2    N6   C10   111.11  3.000
 L22  C1    C2   N6    119.68  3.000
 L22  C1    C2   C5    124.31  3.000
 L22  N6    C2   C5    116.01  3.000
 L22  N3    C1   C4    121.73  3.000
 L22  N3    C1   C2    117.01  3.000
 L22  C4    C1   C2    121.25  3.000
 L22  H4    C4   C8    121.92  3.000
 L22  H4    C4   C1    122.23  3.000
 L22  C8    C4   C1    115.85  3.000
 L22  H8    C8   N11   116.33  3.000
 L22  H8    C8   C4    120.15  3.000
 L22  N11   C8   C4    123.51  3.000
 L22  C7    N11  C8    115.90  3.000
 L22  N12   C7   N3    117.26  3.000
 L22  N12   C7   N11   117.09  3.000
 L22  N3    C7   N11   125.64  3.000
 L22  C7    N3   C1    117.36  3.000
 L22  H122  N12  H121  117.34  3.000
 L22  H122  N12  C7    119.05  3.000
 L22  H121  N12  C7    118.96  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
 L22  CONST_01  C2    C5   S9   C10    0.00  0.0  0
 L22  CONST_02  C5    C2   N6   C10    0.00  0.0  0
 L22  CONST_03  C1    C2   N6   C10  180.00  0.0  0
 L22  CONST_04  C2    N6   C10  S9     0.00  0.0  0
 L22  CONST_05  N6    C2   C5   S9     0.00  0.0  0
 L22  CONST_06  C1    C2   C5   S9   180.00  0.0  0
 L22  CONST_07  N6    C10  S9   C5     0.00  0.0  0
 L22  CONST_08  C4    C1   C2   C5   180.00  0.0  0
 L22  CONST_09  N3    C1   C2   C5     0.00  0.0  0
 L22  CONST_10  C4    C1   C2   N6     0.00  0.0  0
 L22  CONST_11  N3    C1   C2   N6   180.00  0.0  0
 L22  CONST_12  C8    C4   C1   C2   180.00  0.0  0
 L22  CONST_13  C7    N3   C1   C2   180.00  0.0  0
 L22  CONST_14  N11   C8   C4   C1     0.00  0.0  0
 L22  CONST_15  N11   C7   N3   C1     0.00  0.0  0
 L22  CONST_16  C7    N3   C1   C4     0.00  0.0  0
 L22  CONST_17  C7    N11  C8   C4     0.00  0.0  0
 L22  CONST_18  N3    C1   C4   C8     0.00  0.0  0
 L22  CONST_19  N3    C7   N11  C8     0.00  0.0  0
 L22  CONST_20  C5    S9   C10  N13  180.00  0.0  0
 L22  CONST_21  C2    N6   C10  N13  180.00  0.0  0
 L22  CONST_22  N12   C7   N3   C1   180.00  0.0  0
 L22  CONST_23  N12   C7   N11  C8   180.00  0.0  0
 L22  CONST_24  H5    C5   S9   C10  180.00  0.0  0
 L22  CONST_25  H4    C4   C1   C2     0.00  0.0  0
 L22  CONST_26  H8    C8   C4   C1   180.00  0.0  0
 L22  CONST_28  H132  N13  C10  S9   180.00  0.0  0
 L22  CONST_29  H121  N12  C7   N11    0.00  0.0  0
 L22  CONST_30  H122  N12  C7   N11  180.00  0.0  0

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
 L22  plan-1  N13   0.020
 L22  plan-1  C10   0.020
 L22  plan-1  S9    0.020
 L22  plan-1  C5    0.020
 L22  plan-1  N6    0.020
 L22  plan-1  C2    0.020
 L22  plan-1  C1    0.020
 L22  plan-1  H5    0.020
 L22  plan-2  C2    0.020
 L22  plan-2  C1    0.020
 L22  plan-2  C4    0.020
 L22  plan-2  C8    0.020
 L22  plan-2  N11   0.020
 L22  plan-2  C7    0.020
 L22  plan-2  N3    0.020
 L22  plan-2  N12   0.020
 L22  plan-2  H4    0.020
 L22  plan-2  H8    0.020
 L22  plan-3  N13   0.020
 L22  plan-3  C10   0.020
 L22  plan-3  H131  0.020
 L22  plan-3  H132  0.020
 L22  plan-4  C7    0.020
 L22  plan-4  N12   0.020
 L22  plan-4  H121  0.020
 L22  plan-4  H122  0.020

