# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:17:50 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Nc2ccc(O)cc2)n3ncnc3n1
#
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
 GV7  GV7  4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol  ligand  29  18  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GV7
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
 GV7  N1   N  N     0  -0.421   1.2151   0.4406  -0.2233
 GV7  N3   N  N     0  -0.503   2.4000   2.2726  -0.0258
 GV7  C4   C  CR6   0   0.691   0.9737  -0.8970  -0.2396
 GV7  C5   C  CR56  0   0.581   2.4682   0.9528   0.0443
 GV7  C6   C  CR15  0   0.038   1.1181   2.4982  -0.3502
 GV7  C7   C  CR6   0   0.290  -1.5000  -0.8087  -0.2013
 GV7  C8   C  CR16  0  -0.244  -1.7201  -0.1599   1.0092
 GV7  C10  C  CR6   0   0.351  -4.0267   0.1998   0.4188
 GV7  C2   C  CR6   0   0.266   3.3300  -1.1155   0.2516
 GV7  C3   C  CR16  0  -0.484   2.0792  -1.6939  -0.0000
 GV7  N2   N  N     0  -0.485   3.5278   0.1913   0.2892
 GV7  N4   N  N     0  -0.274   0.3537   1.4388  -0.4910
 GV7  N5   N  NH1   0  -0.755  -0.2477  -1.3842  -0.5232
 GV7  C9   C  CR16  0  -0.341  -2.9681   0.3531   1.3127
 GV7  C11  C  CR16  0  -0.382  -3.8124  -0.4667  -0.7840
 GV7  C12  C  CR16  0  -0.290  -2.5529  -0.9579  -1.0920
 GV7  O1   O  OH1   0  -0.631  -5.2252   0.7060   0.7702
 GV7  H1   H  HCR5  0   0.277   0.7164   3.4899  -0.4973
 GV7  H2   H  HCR6  0   0.270  -0.9200  -0.0575   1.7312
 GV7  H3   H  HCH3  0   0.265   4.9387  -2.3100  -0.4719
 GV7  H4   H  HCH3  0   0.257   5.2864  -1.4757   1.0421
 GV7  H5   H  HCH3  0   0.254   4.2351  -2.9039   1.0241
 GV7  H6   H  HCR6  0   0.290   1.9592  -2.7680   0.0160
 GV7  H7   H  HNH1  0   0.422  -0.2591  -2.3806  -0.6861
 GV7  H8   H  HCR6  0   0.268  -3.1295   0.8616   2.2551
 GV7  H9   H  HCR6  0   0.276  -4.6241  -0.5998  -1.4899
 GV7  H10  H  HCR6  0   0.272  -2.3936  -1.4640  -2.0360
 GV7  H11  H  HOH1  0   0.475  -5.8811   0.5249   0.0878
 GV7  C1   C  CH3   0  -0.730   4.5133  -1.9997   0.4848

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
 GV7  C8   C9   aromatic  1.383  0.020  1.383
 GV7  C8   C7   aromatic  1.391  0.020  1.391
 GV7  C9   C10  aromatic  1.394  0.020  1.394
 GV7  N4   C6   aromatic  1.314  0.020  1.314
 GV7  N4   N1   aromatic  1.345  0.020  1.345
 GV7  N5   C7   single    1.415  0.020  1.415
 GV7  N5   C4   single    1.345  0.020  1.345
 GV7  C7   C12  aromatic  1.387  0.020  1.387
 GV7  C10  O1   single    1.348  0.020  1.348
 GV7  C10  C11  aromatic  1.392  0.020  1.392
 GV7  C12  C11  aromatic  1.387  0.020  1.387
 GV7  C6   N3   aromatic  1.341  0.020  1.341
 GV7  N1   C4   aromatic  1.359  0.020  1.359
 GV7  N1   C5   aromatic  1.380  0.020  1.380
 GV7  C4   C3   aromatic  1.384  0.020  1.384
 GV7  N3   C5   aromatic  1.323  0.020  1.323
 GV7  C5   N2   aromatic  1.328  0.020  1.328
 GV7  C3   C2   aromatic  1.401  0.020  1.401
 GV7  N2   C2   aromatic  1.322  0.020  1.322
 GV7  C2   C1   single    1.495  0.020  1.495
 GV7  C6   H1   single    0.930  0.020  1.080
 GV7  C8   H2   single    0.930  0.020  1.080
 GV7  C1   H3   single    0.970  0.020  1.090
 GV7  C1   H4   single    0.970  0.020  1.090
 GV7  C1   H5   single    0.970  0.020  1.090
 GV7  C3   H6   single    0.930  0.020  1.080
 GV7  N5   H7   single    0.890  0.020  1.040
 GV7  C9   H8   single    0.930  0.020  1.080
 GV7  C11  H9   single    0.930  0.020  1.080
 GV7  C12  H10  single    0.930  0.020  1.080
 GV7  O1   H11  single    0.850  0.020  0.980

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
 GV7  N4   N1   C5   110.16  3.000
 GV7  C5   N1   C4   121.93  3.000
 GV7  N4   N1   C4   127.88  3.000
 GV7  C6   N3   C5   103.29  3.000
 GV7  N5   C4   C3   123.59  3.000
 GV7  C3   C4   N1   115.01  3.000
 GV7  N5   C4   N1   121.34  3.000
 GV7  N2   C5   N3   128.54  3.000
 GV7  N2   C5   N1   123.20  3.000
 GV7  N3   C5   N1   108.24  3.000
 GV7  H1   C6   N4   120.62  3.000
 GV7  H1   C6   N3   122.88  3.000
 GV7  N4   C6   N3   116.50  3.000
 GV7  C12  C7   N5   118.80  3.000
 GV7  C12  C7   C8   119.27  3.000
 GV7  N5   C7   C8   121.85  3.000
 GV7  H2   C8   C9   119.04  3.000
 GV7  H2   C8   C7   120.50  3.000
 GV7  C9   C8   C7   120.45  3.000
 GV7  O1   C10  C11  122.83  3.000
 GV7  C11  C10  C9   119.34  3.000
 GV7  O1   C10  C9   117.83  3.000
 GV7  N2   C2   C3   123.14  3.000
 GV7  N2   C2   C1   117.49  3.000
 GV7  C3   C2   C1   119.36  3.000
 GV7  H6   C3   C2   120.45  3.000
 GV7  H6   C3   C4   119.09  3.000
 GV7  C2   C3   C4   120.44  3.000
 GV7  C2   N2   C5   116.25  3.000
 GV7  C6   N4   N1   101.79  3.000
 GV7  H7   N5   C7   115.34  3.000
 GV7  H7   N5   C4   113.68  3.000
 GV7  C7   N5   C4   127.45  3.000
 GV7  H8   C9   C10  119.77  3.000
 GV7  H8   C9   C8   119.98  3.000
 GV7  C10  C9   C8   120.24  3.000
 GV7  H9   C11  C12  119.47  3.000
 GV7  H9   C11  C10  120.42  3.000
 GV7  C12  C11  C10  120.10  3.000
 GV7  H10  C12  C11  119.53  3.000
 GV7  H10  C12  C7   119.89  3.000
 GV7  C11  C12  C7   120.58  3.000
 GV7  H11  O1   C10  110.49  3.000
 GV7  H5   C1   H4   109.14  3.000
 GV7  H5   C1   H3   107.31  3.000
 GV7  H4   C1   H3   107.99  3.000
 GV7  H5   C1   C2   111.47  3.000
 GV7  H4   C1   C2   110.94  3.000
 GV7  H3   C1   C2   109.85  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
 GV7  CONST_01  N3   C6   N4   N1     0.00   0.0  0
 GV7  CONST_02  C2   C3   C4   N1     0.00   0.0  0
 GV7  CONST_03  C6   N3   C5   N1     0.00   0.0  0
 GV7  CONST_04  C2   N2   C5   N1     0.00   0.0  0
 GV7  CONST_05  N4   N1   C5   N3     0.00   0.0  0
 GV7  CONST_06  C4   N1   C5   N3   180.00   0.0  0
 GV7  CONST_07  C2   N2   C5   N3   180.00   0.0  0
 GV7  CONST_08  C6   N4   N1   C4   180.00   0.0  0
 GV7  CONST_09  N2   C5   N1   C4     0.00   0.0  0
 GV7  CONST_10  N2   C2   C3   C4     0.00   0.0  0
 GV7  CONST_11  C6   N4   N1   C5     0.00   0.0  0
 GV7  CONST_12  C3   C4   N1   C5     0.00   0.0  0
 GV7  CONST_13  N4   C6   N3   C5     0.00   0.0  0
 GV7  CONST_14  C3   C2   N2   C5     0.00   0.0  0
 GV7  CONST_15  N2   C5   N3   C6   180.00   0.0  0
 GV7  CONST_16  C10  C9   C8   C7     0.00   0.0  0
 GV7  CONST_17  C10  C11  C12  C7     0.00   0.0  0
 GV7  CONST_18  C11  C10  C9   C8     0.00   0.0  0
 GV7  CONST_19  C11  C12  C7   C8     0.00   0.0  0
 GV7  CONST_20  N4   N1   C4   C3   180.00   0.0  0
 GV7  CONST_21  N4   N1   C5   N2   180.00   0.0  0
 GV7  CONST_22  C12  C7   C8   C9     0.00   0.0  0
 GV7  CONST_23  C12  C11  C10  C9     0.00   0.0  0
 GV7  CONST_24  C1   C2   C3   C4   180.00   0.0  0
 GV7  CONST_25  N5   C4   N1   C5   180.00   0.0  0
 GV7  CONST_26  C1   C2   N2   C5   180.00   0.0  0
 GV7  CONST_27  O1   C10  C9   C8   180.00   0.0  0
 GV7  CONST_28  N5   C4   C3   C2   180.00   0.0  0
 GV7  CONST_29  N5   C4   N1   N4     0.00   0.0  0
 GV7  CONST_30  C9   C8   C7   N5   180.00   0.0  0
 GV7  CONST_31  C11  C12  C7   N5   180.00   0.0  0
 GV7  CONST_32  O1   C10  C11  C12  180.00   0.0  0
 GV7  CONST_33  H1   C6   N4   N1   180.00   0.0  0
 GV7  CONST_34  H6   C3   C4   N1   180.00   0.0  0
 GV7  CONST_35  H8   C9   C8   C7   180.00   0.0  0
 GV7  CONST_36  H9   C11  C12  C7   180.00   0.0  0
 GV7  CONST_37  H10  C12  C7   C8   180.00   0.0  0
 GV7  CONST_38  H2   C8   C9   C10  180.00   0.0  0
 GV7  Var_01    C7   N5   C4   N1   -34.00  30.0  2
 GV7  Var_02    C8   C7   N5   C4   -38.24  30.0  2
 GV7  Var_03    H3   C1   C2   C3    83.46  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
 GV7  plan-1  C7   0.020
 GV7  plan-1  C8   0.020
 GV7  plan-1  C10  0.020
 GV7  plan-1  N5   0.020
 GV7  plan-1  C9   0.020
 GV7  plan-1  C11  0.020
 GV7  plan-1  C12  0.020
 GV7  plan-1  O1   0.020
 GV7  plan-1  H2   0.020
 GV7  plan-1  H8   0.020
 GV7  plan-1  H9   0.020
 GV7  plan-1  H10  0.020
 GV7  plan-2  N1   0.020
 GV7  plan-2  N3   0.020
 GV7  plan-2  C4   0.020
 GV7  plan-2  C5   0.020
 GV7  plan-2  C6   0.020
 GV7  plan-2  C2   0.020
 GV7  plan-2  C3   0.020
 GV7  plan-2  N2   0.020
 GV7  plan-2  N4   0.020
 GV7  plan-2  N5   0.020
 GV7  plan-2  H1   0.020
 GV7  plan-2  H6   0.020
 GV7  plan-2  C1   0.020

