# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 05:06:46 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4
#
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
 0TZ  0TZ  3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine  ligand  36  23  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0TZ
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
 0TZ  N8   N  NR15  0  -0.526  -3.4253  -2.2537   0.0015
 0TZ  N9   N  N     0  -0.283  -4.7630  -2.2895   0.0112
 0TZ  C12  C  CR15  0  -0.080  -5.1263  -1.0244   0.0135
 0TZ  C13  C  CR15  0  -0.509  -4.0246  -0.1508   0.0047
 0TZ  C11  C  CR5   0   0.624  -2.9313  -0.9988  -0.0029
 0TZ  N7   N  NH1   0  -0.794  -1.5751  -0.7975  -0.0133
 0TZ  C6   C  CR5   0   0.408  -0.9458   0.4028  -0.0098
 0TZ  N6   N  N     0  -0.516  -1.5866   1.5729  -0.0109
 0TZ  C5   C  CR56  0   0.587  -0.6341   2.5045  -0.0073
 0TZ  C10  C  CR16  0  -0.416  -0.7668   3.8981  -0.0067
 0TZ  C9   C  CR16  0  -0.141   0.3619   4.6739  -0.0021
 0TZ  C8   C  CR16  0  -0.389   1.6327   4.0687   0.0022
 0TZ  C7   C  CR16  0   0.025   1.7495   2.7105   0.0013
 0TZ  N5   N  N     0  -0.585   0.6257   1.9458  -0.0036
 0TZ  C4   C  CR5   0   0.134   0.4510   0.5664  -0.0053
 0TZ  C3   C  CR6   0   0.447   1.4703  -0.4304   0.0013
 0TZ  N3   N  N     0  -0.500   2.7478  -0.0760   0.0102
 0TZ  N1   N  N     0  -0.542   1.0393  -1.7065  -0.0002
 0TZ  C1   C  CR6   0   0.390   1.9873  -2.6323   0.0079
 0TZ  C14  C  CH3   0  -0.730   1.5641  -4.0638  -0.0161
 0TZ  N2   N  N     0  -0.481   3.2876  -2.3857   0.0190
 0TZ  C2   C  CR6   0   0.571   3.6217  -1.0880   0.0187
 0TZ  N4   N  NH2   0  -0.814   4.9179  -0.7831   0.0260
 0TZ  H1   H  HNR5  0   0.413  -2.9032  -3.1161  -0.0047
 0TZ  H2   H  HCR5  0   0.255  -6.1732  -0.7600   0.0214
 0TZ  H3   H  HCR5  0   0.269  -4.0213   0.9227   0.0042
 0TZ  H4   H  HNH1  0   0.423  -0.9393  -1.5933  -0.0082
 0TZ  H5   H  HCR6  0   0.284  -1.7598   4.3248  -0.0099
 0TZ  H6   H  HCR6  0   0.280   0.2790   5.7518  -0.0014
 0TZ  H7   H  HCR6  0   0.282   2.5311   4.6678   0.0066
 0TZ  H8   H  HCR6  0   0.326   2.6894   2.1843   0.0047
 0TZ  H9   H  HCH3  0   0.265   1.7955  -4.4997  -0.9896
 0TZ  H10  H  HCH3  0   0.259   2.1113  -4.6369   0.7313
 0TZ  H11  H  HCH3  0   0.250   0.4966  -4.1649   0.1620
 0TZ  H12  H  HNH2  0   0.407   5.2185   0.1758   0.0431
 0TZ  H13  H  HNH2  0   0.406   5.6118  -1.5092   0.0510

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
 0TZ  C9   C10  aromatic  1.370  0.020  1.370
 0TZ  C9   C8   aromatic  1.408  0.020  1.408
 0TZ  C10  C5   aromatic  1.400  0.020  1.400
 0TZ  C8   C7   aromatic  1.363  0.020  1.363
 0TZ  C5   N6   aromatic  1.332  0.020  1.332
 0TZ  C5   N5   aromatic  1.378  0.020  1.378
 0TZ  N6   C6   aromatic  1.334  0.020  1.334
 0TZ  C7   N5   aromatic  1.359  0.020  1.359
 0TZ  N8   N9   aromatic  1.338  0.020  1.338
 0TZ  N8   C11  aromatic  1.349  0.020  1.349
 0TZ  N5   C4   aromatic  1.390  0.020  1.390
 0TZ  N9   C12  aromatic  1.316  0.020  1.316
 0TZ  C6   C4   aromatic  1.406  0.020  1.406
 0TZ  C6   N7   single    1.355  0.020  1.355
 0TZ  C4   C3   single    1.426  0.020  1.426
 0TZ  C11  N7   single    1.371  0.020  1.371
 0TZ  C11  C13  aromatic  1.384  0.020  1.384
 0TZ  C12  C13  aromatic  1.406  0.020  1.406
 0TZ  C3   N3   aromatic  1.326  0.020  1.326
 0TZ  C3   N1   aromatic  1.347  0.020  1.347
 0TZ  N3   C2   aromatic  1.337  0.020  1.337
 0TZ  N1   C1   aromatic  1.325  0.020  1.325
 0TZ  C2   N4   single    1.332  0.020  1.332
 0TZ  C2   N2   aromatic  1.340  0.020  1.340
 0TZ  C1   N2   aromatic  1.323  0.020  1.323
 0TZ  C1   C14  single    1.493  0.020  1.493
 0TZ  N8   H1   single    0.860  0.020  1.020
 0TZ  C12  H2   single    0.930  0.020  1.080
 0TZ  C13  H3   single    0.930  0.020  1.080
 0TZ  N7   H4   single    0.860  0.020  1.020
 0TZ  C10  H5   single    0.930  0.020  1.080
 0TZ  C9   H6   single    0.930  0.020  1.080
 0TZ  C8   H7   single    0.930  0.020  1.080
 0TZ  C7   H8   single    0.930  0.020  1.080
 0TZ  C14  H9   single    0.970  0.020  1.090
 0TZ  C14  H10  single    0.970  0.020  1.090
 0TZ  C14  H11  single    0.970  0.020  1.090
 0TZ  N4   H12  single    0.860  0.020  1.020
 0TZ  N4   H13  single    0.860  0.020  1.020

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
 0TZ  H1   N8   C11  127.32  3.000
 0TZ  H1   N8   N9   119.66  3.000
 0TZ  C11  N8   N9   113.02  3.000
 0TZ  C12  N9   N8   104.49  3.000
 0TZ  H2   C12  C13  127.41  3.000
 0TZ  H2   C12  N9   120.19  3.000
 0TZ  C13  C12  N9   112.39  3.000
 0TZ  H3   C13  C11  127.61  3.000
 0TZ  H3   C13  C12  128.59  3.000
 0TZ  C11  C13  C12  103.79  3.000
 0TZ  N7   C11  C13  133.76  3.000
 0TZ  C13  C11  N8   106.30  3.000
 0TZ  N7   C11  N8   119.93  3.000
 0TZ  H4   N7   C6   113.71  3.000
 0TZ  H4   N7   C11  120.18  3.000
 0TZ  C6   N7   C11  126.11  3.000
 0TZ  C4   C6   N6   112.03  3.000
 0TZ  C4   C6   N7   124.35  3.000
 0TZ  N6   C6   N7   123.63  3.000
 0TZ  C5   N6   C6   105.66  3.000
 0TZ  N5   C5   C10  119.36  3.000
 0TZ  N5   C5   N6   111.72  3.000
 0TZ  C10  C5   N6   128.92  3.000
 0TZ  H5   C10  C9   122.25  3.000
 0TZ  H5   C10  C5   118.70  3.000
 0TZ  C9   C10  C5   119.06  3.000
 0TZ  H6   C9   C8   119.86  3.000
 0TZ  H6   C9   C10  120.10  3.000
 0TZ  C8   C9   C10  120.03  3.000
 0TZ  H7   C8   C7   118.79  3.000
 0TZ  H7   C8   C9   120.84  3.000
 0TZ  C7   C8   C9   120.38  3.000
 0TZ  H8   C7   N5   116.53  3.000
 0TZ  H8   C7   C8   124.15  3.000
 0TZ  N5   C7   C8   119.32  3.000
 0TZ  C4   N5   C7   131.46  3.000
 0TZ  C4   N5   C5   106.70  3.000
 0TZ  C7   N5   C5   121.85  3.000
 0TZ  C3   C4   N5   127.14  3.000
 0TZ  C3   C4   C6   128.96  3.000
 0TZ  N5   C4   C6   103.90  3.000
 0TZ  N1   C3   N3   124.17  3.000
 0TZ  N1   C3   C4   115.70  3.000
 0TZ  N3   C3   C4   120.14  3.000
 0TZ  C2   N3   C3   115.31  3.000
 0TZ  C1   N1   C3   115.65  3.000
 0TZ  N2   C1   C14  117.21  3.000
 0TZ  C14  C1   N1   117.84  3.000
 0TZ  N2   C1   N1   124.95  3.000
 0TZ  H11  C14  H10  109.38  3.000
 0TZ  H11  C14  H9   108.49  3.000
 0TZ  H10  C14  H9   107.18  3.000
 0TZ  H11  C14  C1   111.40  3.000
 0TZ  H10  C14  C1   110.55  3.000
 0TZ  H9   C14  C1   109.71  3.000
 0TZ  C2   N2   C1   115.18  3.000
 0TZ  N4   C2   N2   117.68  3.000
 0TZ  N2   C2   N3   124.75  3.000
 0TZ  N4   C2   N3   117.58  3.000
 0TZ  H13  N4   H12  118.85  3.000
 0TZ  H13  N4   C2   120.47  3.000
 0TZ  H12  N4   C2   120.64  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
 0TZ  CONST_01  C13  C12  N9   N8      0.00   0.0  0
 0TZ  CONST_02  C12  C13  C11  N8      0.00   0.0  0
 0TZ  CONST_03  C13  C11  N8   N9      0.00   0.0  0
 0TZ  CONST_04  C11  C13  C12  N9      0.00   0.0  0
 0TZ  CONST_05  C11  N8   N9   C12     0.00   0.0  0
 0TZ  CONST_06  C10  C5   N6   C6    180.00   0.0  0
 0TZ  CONST_07  N5   C5   N6   C6      0.00   0.0  0
 0TZ  CONST_08  C5   N5   C4   C6      0.00   0.0  0
 0TZ  CONST_09  C7   N5   C4   C6    180.00   0.0  0
 0TZ  CONST_10  N3   C3   C4   C6    180.00   0.0  0
 0TZ  CONST_11  N1   C3   C4   C6      0.00   0.0  0
 0TZ  CONST_12  C9   C10  C5   N6    180.00   0.0  0
 0TZ  CONST_13  C7   N5   C5   N6    180.00   0.0  0
 0TZ  CONST_14  C4   N5   C5   N6      0.00   0.0  0
 0TZ  CONST_15  N5   C4   C6   N6      0.00   0.0  0
 0TZ  CONST_16  C3   C4   C6   N6    180.00   0.0  0
 0TZ  CONST_17  C8   C9   C10  C5      0.00   0.0  0
 0TZ  CONST_18  C4   C6   N6   C5      0.00   0.0  0
 0TZ  CONST_19  C8   C7   N5   C5      0.00   0.0  0
 0TZ  CONST_20  C3   C4   N5   C5    180.00   0.0  0
 0TZ  CONST_21  C7   C8   C9   C10     0.00   0.0  0
 0TZ  CONST_22  C7   N5   C5   C10     0.00   0.0  0
 0TZ  CONST_23  C4   N5   C5   C10   180.00   0.0  0
 0TZ  CONST_24  N5   C5   C10  C9      0.00   0.0  0
 0TZ  CONST_25  N5   C7   C8   C9      0.00   0.0  0
 0TZ  CONST_26  C4   N5   C7   C8    180.00   0.0  0
 0TZ  CONST_27  C3   C4   N5   C7      0.00   0.0  0
 0TZ  CONST_28  N3   C3   C4   N5      0.00   0.0  0
 0TZ  CONST_29  N1   C3   C4   N5    180.00   0.0  0
 0TZ  CONST_30  C2   N3   C3   C4    180.00   0.0  0
 0TZ  CONST_31  C1   N1   C3   C4    180.00   0.0  0
 0TZ  CONST_32  N2   C2   N3   C3      0.00   0.0  0
 0TZ  CONST_33  N2   C1   N1   C3      0.00   0.0  0
 0TZ  CONST_34  C1   N1   C3   N3      0.00   0.0  0
 0TZ  CONST_35  C1   N2   C2   N3      0.00   0.0  0
 0TZ  CONST_36  C2   N3   C3   N1      0.00   0.0  0
 0TZ  CONST_37  C2   N2   C1   N1      0.00   0.0  0
 0TZ  CONST_38  N7   C11  N8   N9    180.00   0.0  0
 0TZ  CONST_39  N7   C11  C13  C12   180.00   0.0  0
 0TZ  CONST_40  C5   N6   C6   N7    180.00   0.0  0
 0TZ  CONST_41  N5   C4   C6   N7    180.00   0.0  0
 0TZ  CONST_42  C3   C4   C6   N7      0.00   0.0  0
 0TZ  CONST_43  N4   C2   N3   C3    180.00   0.0  0
 0TZ  CONST_44  C14  C1   N1   C3    180.00   0.0  0
 0TZ  CONST_45  N4   C2   N2   C1    180.00   0.0  0
 0TZ  CONST_46  C2   N2   C1   C14   180.00   0.0  0
 0TZ  CONST_47  H2   C12  N9   N8    180.00   0.0  0
 0TZ  CONST_48  H3   C13  C11  N8    180.00   0.0  0
 0TZ  CONST_49  H1   N8   N9   C12   180.00   0.0  0
 0TZ  CONST_50  H5   C10  C5   N6      0.00   0.0  0
 0TZ  CONST_51  H6   C9   C10  C5    180.00   0.0  0
 0TZ  CONST_52  H8   C7   N5   C5    180.00   0.0  0
 0TZ  CONST_53  H7   C8   C9   C10   180.00   0.0  0
 0TZ  CONST_54  H12  N4   C2   N3      0.00   0.0  0
 0TZ  CONST_55  H13  N4   C2   N3    180.00   0.0  0
 0TZ  Var_01    C6   N7   C11  N8   -179.53  30.0  2
 0TZ  Var_02    N6   C6   N7   C11    -0.80  30.0  2
 0TZ  Var_03    H9   C14  C1   N1    108.77  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
 0TZ  plan-1  N8   0.020
 0TZ  plan-1  N9   0.020
 0TZ  plan-1  C12  0.020
 0TZ  plan-1  C13  0.020
 0TZ  plan-1  C11  0.020
 0TZ  plan-1  N7   0.020
 0TZ  plan-1  H1   0.020
 0TZ  plan-1  H2   0.020
 0TZ  plan-1  H3   0.020
 0TZ  plan-2  C4   0.020
 0TZ  plan-2  C3   0.020
 0TZ  plan-2  N3   0.020
 0TZ  plan-2  N1   0.020
 0TZ  plan-2  C1   0.020
 0TZ  plan-2  C14  0.020
 0TZ  plan-2  N2   0.020
 0TZ  plan-2  C2   0.020
 0TZ  plan-2  N4   0.020
 0TZ  plan-3  N7   0.020
 0TZ  plan-3  C6   0.020
 0TZ  plan-3  N6   0.020
 0TZ  plan-3  C5   0.020
 0TZ  plan-3  C10  0.020
 0TZ  plan-3  C9   0.020
 0TZ  plan-3  C8   0.020
 0TZ  plan-3  C7   0.020
 0TZ  plan-3  N5   0.020
 0TZ  plan-3  C4   0.020
 0TZ  plan-3  C3   0.020
 0TZ  plan-3  H5   0.020
 0TZ  plan-3  H6   0.020
 0TZ  plan-3  H7   0.020
 0TZ  plan-3  H8   0.020
 0TZ  plan-4  C2   0.020
 0TZ  plan-4  N4   0.020
 0TZ  plan-4  H12  0.020
 0TZ  plan-4  H13  0.020

