# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 04:20:18 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
#
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
 9XT  9XT  3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine  ligand  39  24  .  2022-07-24  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_9XT
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
 9XT  N1   N  NH2   0  -0.855   5.5974   0.0976   2.0497
 9XT  N3   N  N     0  -0.077  -0.0000   1.2823  -1.8132
 9XT  C4   C  CR6   0   0.109   2.7702  -0.2767  -1.0211
 9XT  C5   C  CR16  0  -0.303   3.1312  -1.3756  -0.2528
 9XT  C6   C  CR16  0  -0.313   4.0501  -1.2463   0.7757
 9XT  C7   C  CR6   0   0.247   4.6389  -0.0116   1.0635
 9XT  C8   C  CH2   0  -0.426   1.7458  -0.3926  -2.1136
 9XT  C10  C  CR6   0   0.183  -2.5852  -0.2630   0.0246
 9XT  C13  C  CR5   0   0.354  -3.7374   0.5218   0.3906
 9XT  C15  C  CR15  0  -0.332  -5.6476   1.3856   1.1312
 9XT  C1   C  CH3   0  -0.746   4.9177   2.4432   0.5583
 9XT  C11  C  CR6   0   0.553  -1.5220  -2.3166   0.0897
 9XT  C12  C  CR56  0   0.554  -0.4752  -0.6898  -0.9635
 9XT  C14  C  CR15  0  -0.329  -4.8670   0.2029   1.0852
 9XT  C16  C  CR15  0   0.018  -4.9343   2.3297   0.4635
 9XT  C2   C  CR6   0   0.072   4.2847   1.1106   0.2887
 9XT  C3   C  CR16  0  -0.345   3.3574   0.9522  -0.7298
 9XT  C9   C  CR56  0   0.027  -1.4894   0.2296  -0.7059
 9XT  N2   N  NR5   0  -0.369   0.4264   0.0175  -1.6671
 9XT  N4   N  N     0  -0.293  -1.1369   1.4253  -1.2555
 9XT  N5   N  N     0  -0.499  -2.5726  -1.5250   0.4067
 9XT  N6   N  N     0  -0.481  -0.4354  -1.9590  -0.5970
 9XT  O1   O  O     0  -0.400  -3.7808   1.8177   0.0131
 9XT  H1   H  HNH2  0   0.382   5.6574   0.9882   2.5175
 9XT  H2   H  HNH2  0   0.380   5.6241  -0.6638   2.7092
 9XT  H3   H  HCR6  0   0.246   2.6865  -2.3437  -0.4503
 9XT  H4   H  HCR6  0   0.253   4.3182  -2.1135   1.3684
 9XT  H5   H  HCH2  0   0.294   1.9971   0.2340  -2.9688
 9XT  H6   H  HCH2  0   0.289   1.6653  -1.4191  -2.4709
 9XT  H7   H  HCR5  0   0.276  -6.6096   1.5203   1.5970
 9XT  H8   H  HCH3  0   0.245   6.0053   2.3977   0.4644
 9XT  H9   H  HCH3  0   0.254   4.5554   3.1975  -0.1386
 9XT  H10  H  HCH3  0   0.241   4.7026   2.8046   1.5680
 9XT  H11  H  HCR5  0   0.274  -5.1043  -0.7592   1.5082
 9XT  H12  H  HCR5  0   0.290  -5.1229   3.3677   0.2422
 9XT  H13  H  HCR6  0   0.241   3.0889   1.8206  -1.3233
 9XT  H14  H  HNH2  0   0.404  -2.4190  -3.9043   1.0002
 9XT  H15  H  HNH2  0   0.404  -0.8856  -4.2463   0.2791
 9XT  N7   N  NH2   0  -0.823  -1.5966  -3.5806   0.5240

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
 9XT  N1   C7   single    1.380  0.020  1.380
 9XT  C1   C2   single    1.500  0.020  1.500
 9XT  C7   C2   aromatic  1.409  0.020  1.409
 9XT  C7   C6   aromatic  1.398  0.020  1.398
 9XT  C2   C3   aromatic  1.386  0.020  1.386
 9XT  C6   C5   aromatic  1.385  0.020  1.385
 9XT  C3   C4   aromatic  1.393  0.020  1.393
 9XT  C5   C4   aromatic  1.389  0.020  1.389
 9XT  C4   C8   single    1.502  0.020  1.502
 9XT  C8   N2   single    1.452  0.020  1.452
 9XT  N2   N3   aromatic  1.343  0.020  1.343
 9XT  N2   C12  aromatic  1.345  0.020  1.345
 9XT  N3   N4   aromatic  1.274  0.020  1.274
 9XT  C12  N6   aromatic  1.322  0.020  1.322
 9XT  C12  C9   aromatic  1.393  0.020  1.393
 9XT  N6   C11  aromatic  1.334  0.020  1.334
 9XT  N4   C9   aromatic  1.362  0.020  1.362
 9XT  C9   C10  aromatic  1.406  0.020  1.406
 9XT  C11  N7   single    1.339  0.020  1.339
 9XT  C11  N5   aromatic  1.353  0.020  1.353
 9XT  C10  N5   aromatic  1.319  0.020  1.319
 9XT  C10  C13  single    1.441  0.020  1.441
 9XT  C13  C14  aromatic  1.364  0.020  1.364
 9XT  C13  O1   aromatic  1.350  0.020  1.350
 9XT  C14  C15  aromatic  1.418  0.020  1.418
 9XT  O1   C16  aromatic  1.340  0.020  1.340
 9XT  C15  C16  aromatic  1.359  0.020  1.359
 9XT  N1   H1   single    0.890  0.020  1.040
 9XT  N1   H2   single    0.890  0.020  1.040
 9XT  C5   H3   single    0.930  0.020  1.080
 9XT  C6   H4   single    0.930  0.020  1.080
 9XT  C8   H5   single    0.970  0.020  1.090
 9XT  C8   H6   single    0.970  0.020  1.090
 9XT  C15  H7   single    0.930  0.020  1.080
 9XT  C1   H8   single    0.970  0.020  1.090
 9XT  C1   H9   single    0.970  0.020  1.090
 9XT  C1   H10  single    0.970  0.020  1.090
 9XT  C14  H11  single    0.930  0.020  1.080
 9XT  C16  H12  single    0.930  0.020  1.080
 9XT  C3   H13  single    0.930  0.020  1.080
 9XT  N7   H14  single    0.860  0.020  1.020
 9XT  N7   H15  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
 9XT  H2   N1   H1   111.25  3.000
 9XT  H2   N1   C7   115.24  3.000
 9XT  H1   N1   C7   116.30  3.000
 9XT  N4   N3   N2   109.96  3.000
 9XT  C3   C4   C8   120.51  3.000
 9XT  C8   C4   C5   121.24  3.000
 9XT  C3   C4   C5   118.22  3.000
 9XT  H3   C5   C6   119.40  3.000
 9XT  H3   C5   C4   119.97  3.000
 9XT  C6   C5   C4   120.63  3.000
 9XT  H4   C6   C7   119.33  3.000
 9XT  H4   C6   C5   119.69  3.000
 9XT  C7   C6   C5   120.98  3.000
 9XT  C2   C7   C6   118.97  3.000
 9XT  C6   C7   N1   120.65  3.000
 9XT  C2   C7   N1   120.32  3.000
 9XT  H6   C8   H5   107.54  3.000
 9XT  H6   C8   N2   107.44  3.000
 9XT  H5   C8   N2   106.77  3.000
 9XT  H6   C8   C4   111.20  3.000
 9XT  H5   C8   C4   111.67  3.000
 9XT  N2   C8   C4   111.97  3.000
 9XT  N5   C10  C9   118.58  3.000
 9XT  N5   C10  C13  117.08  3.000
 9XT  C9   C10  C13  124.34  3.000
 9XT  O1   C13  C14  109.89  3.000
 9XT  O1   C13  C10  118.50  3.000
 9XT  C14  C13  C10  131.61  3.000
 9XT  H7   C15  C16  126.47  3.000
 9XT  H7   C15  C14  127.58  3.000
 9XT  C16  C15  C14  105.94  3.000
 9XT  H10  C1   H9   107.25  3.000
 9XT  H10  C1   H8   106.79  3.000
 9XT  H9   C1   H8   107.76  3.000
 9XT  H10  C1   C2   112.12  3.000
 9XT  H9   C1   C2   111.10  3.000
 9XT  H8   C1   C2   111.57  3.000
 9XT  N7   C11  N6   117.74  3.000
 9XT  N7   C11  N5   115.67  3.000
 9XT  N6   C11  N5   126.59  3.000
 9XT  N6   C12  N2   129.06  3.000
 9XT  N6   C12  C9   127.19  3.000
 9XT  N2   C12  C9   103.75  3.000
 9XT  H11  C14  C15  127.66  3.000
 9XT  H11  C14  C13  126.24  3.000
 9XT  C15  C14  C13  106.11  3.000
 9XT  H12  C16  O1   116.72  3.000
 9XT  H12  C16  C15  132.70  3.000
 9XT  O1   C16  C15  110.59  3.000
 9XT  C3   C2   C1   121.06  3.000
 9XT  C3   C2   C7   118.76  3.000
 9XT  C1   C2   C7   120.18  3.000
 9XT  H13  C3   C2   118.40  3.000
 9XT  H13  C3   C4   119.16  3.000
 9XT  C2   C3   C4   122.44  3.000
 9XT  N4   C9   C12  108.44  3.000
 9XT  N4   C9   C10  135.95  3.000
 9XT  C12  C9   C10  115.61  3.000
 9XT  C12  N2   C8   128.43  3.000
 9XT  C12  N2   N3   109.85  3.000
 9XT  C8   N2   N3   121.41  3.000
 9XT  C9   N4   N3   107.99  3.000
 9XT  C11  N5   C10  119.96  3.000
 9XT  C12  N6   C11  112.06  3.000
 9XT  C16  O1   C13  107.48  3.000
 9XT  H15  N7   H14  118.81  3.000
 9XT  H15  N7   C11  120.48  3.000
 9XT  H14  N7   C11  120.26  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
 9XT  CONST_01  N6   C12  N2   N3   180.00   0.0  0
 9XT  CONST_02  C9   C12  N2   N3     0.00   0.0  0
 9XT  CONST_03  C12  C9   N4   N3     0.00   0.0  0
 9XT  CONST_04  C10  C9   N4   N3   180.00   0.0  0
 9XT  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 9XT  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 9XT  CONST_07  C2   C7   C6   C5     0.00   0.0  0
 9XT  CONST_08  C2   C3   C4   C5     0.00   0.0  0
 9XT  CONST_09  C3   C2   C7   C6     0.00   0.0  0
 9XT  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 9XT  CONST_11  N2   C12  C9   C10  180.00   0.0  0
 9XT  CONST_12  N6   C12  C9   C10    0.00   0.0  0
 9XT  CONST_13  N6   C11  N5   C10    0.00   0.0  0
 9XT  CONST_14  C15  C14  C13  C10  180.00   0.0  0
 9XT  CONST_15  C16  O1   C13  C10  180.00   0.0  0
 9XT  CONST_16  C12  C9   C10  C13  180.00   0.0  0
 9XT  CONST_17  N4   C9   C10  C13    0.00   0.0  0
 9XT  CONST_18  C11  N5   C10  C13  180.00   0.0  0
 9XT  CONST_19  C16  C15  C14  C13    0.00   0.0  0
 9XT  CONST_20  C15  C16  O1   C13    0.00   0.0  0
 9XT  CONST_21  O1   C13  C14  C15    0.00   0.0  0
 9XT  CONST_22  N2   C12  N6   C11  180.00   0.0  0
 9XT  CONST_23  C9   C12  N6   C11    0.00   0.0  0
 9XT  CONST_24  C9   C10  N5   C11    0.00   0.0  0
 9XT  CONST_25  N4   N3   N2   C12    0.00   0.0  0
 9XT  CONST_26  N5   C11  N6   C12    0.00   0.0  0
 9XT  CONST_27  N5   C10  C9   C12    0.00   0.0  0
 9XT  CONST_28  C9   C10  C13  C14  180.00   0.0  0
 9XT  CONST_29  N5   C10  C13  C14    0.00   0.0  0
 9XT  CONST_30  C16  O1   C13  C14    0.00   0.0  0
 9XT  CONST_31  O1   C16  C15  C14    0.00   0.0  0
 9XT  CONST_32  N2   N3   N4   C9     0.00   0.0  0
 9XT  CONST_33  O1   C13  C10  C9     0.00   0.0  0
 9XT  CONST_34  N4   C9   C12  N2     0.00   0.0  0
 9XT  CONST_35  N6   C12  C9   N4   180.00   0.0  0
 9XT  CONST_36  N5   C10  C9   N4   180.00   0.0  0
 9XT  CONST_37  O1   C13  C10  N5   180.00   0.0  0
 9XT  CONST_38  C3   C2   C7   N1   180.00   0.0  0
 9XT  CONST_39  C5   C6   C7   N1   180.00   0.0  0
 9XT  CONST_40  C1   C2   C3   C4   180.00   0.0  0
 9XT  CONST_41  C1   C2   C7   C6   180.00   0.0  0
 9XT  CONST_42  C8   C4   C5   C6   180.00   0.0  0
 9XT  CONST_43  C2   C3   C4   C8   180.00   0.0  0
 9XT  CONST_44  N4   N3   N2   C8   180.00   0.0  0
 9XT  CONST_45  N6   C12  N2   C8     0.00   0.0  0
 9XT  CONST_46  C9   C12  N2   C8   180.00   0.0  0
 9XT  CONST_47  N7   C11  N5   C10  180.00   0.0  0
 9XT  CONST_48  N7   C11  N6   C12  180.00   0.0  0
 9XT  CONST_49  H4   C6   C5   C4   180.00   0.0  0
 9XT  CONST_50  H13  C3   C4   C5   180.00   0.0  0
 9XT  CONST_51  H3   C5   C6   C7   180.00   0.0  0
 9XT  CONST_52  H11  C14  C13  C10    0.00   0.0  0
 9XT  CONST_53  H7   C15  C14  C13  180.00   0.0  0
 9XT  CONST_54  H12  C16  O1   C13  180.00   0.0  0
 9XT  CONST_57  H14  N7   C11  N5     0.00   0.0  0
 9XT  CONST_58  H15  N7   C11  N5   180.00   0.0  0
 9XT  Var_01    C4   C8   N2   N3    92.02  30.0  1
 9XT  Var_02    N2   C8   C4   C5    96.92  30.0  2
 9XT  Var_03    H8   C1   C2   C7    58.43  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
 9XT  plan-1  C10  0.020
 9XT  plan-1  C13  0.020
 9XT  plan-1  C15  0.020
 9XT  plan-1  C14  0.020
 9XT  plan-1  C16  0.020
 9XT  plan-1  O1   0.020
 9XT  plan-1  H7   0.020
 9XT  plan-1  H11  0.020
 9XT  plan-1  H12  0.020
 9XT  plan-2  N1   0.020
 9XT  plan-2  C4   0.020
 9XT  plan-2  C5   0.020
 9XT  plan-2  C6   0.020
 9XT  plan-2  C7   0.020
 9XT  plan-2  C8   0.020
 9XT  plan-2  C1   0.020
 9XT  plan-2  C2   0.020
 9XT  plan-2  C3   0.020
 9XT  plan-2  H3   0.020
 9XT  plan-2  H4   0.020
 9XT  plan-2  H13  0.020
 9XT  plan-3  N3   0.020
 9XT  plan-3  C8   0.020
 9XT  plan-3  C10  0.020
 9XT  plan-3  C13  0.020
 9XT  plan-3  C11  0.020
 9XT  plan-3  C12  0.020
 9XT  plan-3  C9   0.020
 9XT  plan-3  N2   0.020
 9XT  plan-3  N4   0.020
 9XT  plan-3  N5   0.020
 9XT  plan-3  N6   0.020
 9XT  plan-3  N7   0.020
 9XT  plan-4  N1   0.020
 9XT  plan-4  C7   0.020
 9XT  plan-4  H1   0.020
 9XT  plan-4  H2   0.020
 9XT  plan-5  C11  0.020
 9XT  plan-5  H14  0.020
 9XT  plan-5  H15  0.020
 9XT  plan-5  N7   0.020

