# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:55:21 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 5-[(2-amino[1,2,4]triazolo[1,5-c]quinazolin-5-yl)methyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nn2c(Cc3cc(O)cc(O)c3)nc4ccccc4c2n1
#
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
 T62  T62  5-[(2-amino[1,2,4]triazolo[1,5-c]quinazolin-5-yl)methyl]benzene-1,3-diol  ligand  36  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T62
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
 T62  N18   N  NH2   0  -0.850  -4.3746   3.0439   0.1563
 T62  C17   C  CR5   0   0.515  -3.4899   2.0229   0.0744
 T62  N16   N  N     0  -0.328  -2.1809   2.2032   0.0905
 T62  N19   N  N     0  -0.506  -3.8963   0.7282   0.0247
 T62  C20   C  CR56  0   0.575  -2.7651   0.0637   0.0117
 T62  C21   C  CR66  0  -0.029  -2.4613  -1.3252  -0.0335
 T62  C22   C  CR16  0  -0.295  -3.4362  -2.3298  -0.0789
 T62  C23   C  CR16  0  -0.259  -3.0490  -3.6483  -0.1206
 T62  C14   C  CR16  0  -0.242  -1.6864  -3.9832  -0.1173
 T62  C13   C  CR16  0  -0.306  -0.7212  -3.0042  -0.0731
 T62  C12   C  CR66  0   0.211  -1.0901  -1.6500  -0.0307
 T62  N11   N  N     0  -0.451  -0.1018  -0.6992   0.0108
 T62  N15   N  N     0  -0.426  -1.7228   0.9341   0.0538
 T62  C10   C  CR6   0   0.504  -0.4106   0.5471   0.0505
 T62  C9    C  CH2   0  -0.639   0.6102   1.6403   0.0933
 T62  C8    C  CR6   0   0.179   2.0186   1.1212   0.0664
 T62  C3    C  CR16  0  -0.414   2.6515   0.9154  -1.1514
 T62  C7    C  CR16  0  -0.416   2.6749   0.8485   1.2584
 T62  C5    C  CR6   0   0.388   3.9783   0.3615   1.2283
 T62  O6    O  OH1   0  -0.635   4.5790   0.1154   2.4086
 T62  C4    C  CR16  0  -0.527   4.6235   0.1463   0.0141
 T62  C2    C  CR6   0   0.387   3.9545   0.4271  -1.1737
 T62  O1    O  OH1   0  -0.635   4.5315   0.2447  -2.3772
 T62  H18A  H  HNH2  0   0.395  -4.0310   3.9604  -0.0791
 T62  H18B  H  HNH2  0   0.396  -5.3021   2.8535  -0.1847
 T62  H22   H  HCR6  0   0.266  -4.4843  -2.0603  -0.0802
 T62  H23   H  HCR6  0   0.269  -3.7948  -4.4305  -0.1559
 T62  H14   H  HCR6  0   0.269  -1.3935  -5.0244  -0.1506
 T62  H13   H  HCR6  0   0.267   0.3313  -3.2561  -0.0711
 T62  H91C  H  HCH2  0   0.299   0.4298   2.3138  -0.7495
 T62  H92C  H  HCH2  0   0.300   0.4351   2.2422   0.9898
 T62  H3    H  HCR6  0   0.254   2.1427   1.1323  -2.0827
 T62  H7    H  HCR6  0   0.254   2.1846   1.0151   2.2097
 T62  H6    H  HOH1  0   0.475   5.4765  -0.2070   2.2707
 T62  H4    H  HCR6  0   0.280   5.6416  -0.2314  -0.0059
 T62  H1    H  HOH1  0   0.475   5.4295  -0.0890  -2.2750

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
 T62  N18  C17   single    1.353  0.020  1.353
 T62  C17  N16   aromatic  1.321  0.020  1.321
 T62  C17  N19   aromatic  1.358  0.020  1.358
 T62  N16  N15   aromatic  1.350  0.020  1.350
 T62  N19  C20   aromatic  1.312  0.020  1.312
 T62  C20  C21   aromatic  1.422  0.020  1.422
 T62  C20  N15   aromatic  1.359  0.020  1.359
 T62  C21  C22   aromatic  1.401  0.020  1.401
 T62  C21  C12   aromatic  1.409  0.020  1.409
 T62  C22  C23   aromatic  1.375  0.020  1.375
 T62  C23  C14   aromatic  1.403  0.020  1.403
 T62  C14  C13   aromatic  1.376  0.020  1.376
 T62  C13  C12   aromatic  1.404  0.020  1.404
 T62  C12  N11   aromatic  1.372  0.020  1.372
 T62  N11  C10   aromatic  1.285  0.020  1.285
 T62  N15  C10   aromatic  1.368  0.020  1.368
 T62  C10  C9    single    1.496  0.020  1.496
 T62  C9   C8    single    1.501  0.020  1.501
 T62  C8   C3    aromatic  1.388  0.020  1.388
 T62  C8   C7    aromatic  1.388  0.020  1.388
 T62  C3   C2    aromatic  1.392  0.020  1.392
 T62  C7   C5    aromatic  1.392  0.020  1.392
 T62  C5   O6    single    1.347  0.020  1.347
 T62  C5   C4    aromatic  1.392  0.020  1.392
 T62  C4   C2    aromatic  1.392  0.020  1.392
 T62  C2   O1    single    1.347  0.020  1.347
 T62  N18  H18A  single    0.890  0.020  1.040
 T62  N18  H18B  single    0.890  0.020  1.040
 T62  C22  H22   single    0.930  0.020  1.080
 T62  C23  H23   single    0.930  0.020  1.080
 T62  C14  H14   single    0.930  0.020  1.080
 T62  C13  H13   single    0.930  0.020  1.080
 T62  C9   H91C  single    0.970  0.020  1.090
 T62  C9   H92C  single    0.970  0.020  1.090
 T62  C3   H3    single    0.930  0.020  1.080
 T62  C7   H7    single    0.930  0.020  1.080
 T62  O6   H6    single    0.850  0.020  0.980
 T62  C4   H4    single    0.930  0.020  1.080
 T62  O1   H1    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
 T62  H18B  N18  H18A  114.05  3.000
 T62  H18B  N18  C17   116.05  3.000
 T62  H18A  N18  C17   116.72  3.000
 T62  N19   C17  N16   115.28  3.000
 T62  N19   C17  N18   121.73  3.000
 T62  N16   C17  N18   122.94  3.000
 T62  N15   N16  C17   101.98  3.000
 T62  C20   N19  C17   103.02  3.000
 T62  N15   C20  C21   117.56  3.000
 T62  N15   C20  N19   109.67  3.000
 T62  C21   C20  N19   132.77  3.000
 T62  C12   C21  C22   120.80  3.000
 T62  C12   C21  C20   115.65  3.000
 T62  C22   C21  C20   123.55  3.000
 T62  H22   C22  C23   120.77  3.000
 T62  H22   C22  C21   119.71  3.000
 T62  C23   C22  C21   119.53  3.000
 T62  H23   C23  C14   119.81  3.000
 T62  H23   C23  C22   120.03  3.000
 T62  C14   C23  C22   120.16  3.000
 T62  H14   C14  C13   119.73  3.000
 T62  H14   C14  C23   119.50  3.000
 T62  C13   C14  C23   120.77  3.000
 T62  H13   C13  C12   118.68  3.000
 T62  H13   C13  C14   121.12  3.000
 T62  C12   C13  C14   120.20  3.000
 T62  N11   C12  C13   118.68  3.000
 T62  N11   C12  C21   122.77  3.000
 T62  C13   C12  C21   118.55  3.000
 T62  C10   N11  C12   120.01  3.000
 T62  C10   N15  C20   123.68  3.000
 T62  C10   N15  N16   126.27  3.000
 T62  C20   N15  N16   110.05  3.000
 T62  C9    C10  N15   116.59  3.000
 T62  C9    C10  N11   123.07  3.000
 T62  N15   C10  N11   120.34  3.000
 T62  H92C  C9   H91C  105.44  3.000
 T62  H92C  C9   C8    110.80  3.000
 T62  H91C  C9   C8    110.72  3.000
 T62  H92C  C9   C10   108.43  3.000
 T62  H91C  C9   C10   108.37  3.000
 T62  C8    C9   C10   112.76  3.000
 T62  C7    C8   C3    120.59  3.000
 T62  C7    C8   C9    119.75  3.000
 T62  C3    C8   C9    119.66  3.000
 T62  H3    C3   C2    119.75  3.000
 T62  H3    C3   C8    120.70  3.000
 T62  C2    C3   C8    119.54  3.000
 T62  H7    C7   C5    119.78  3.000
 T62  H7    C7   C8    120.67  3.000
 T62  C5    C7   C8    119.54  3.000
 T62  C4    C5   O6    121.97  3.000
 T62  C4    C5   C7    120.47  3.000
 T62  O6    C5   C7    117.56  3.000
 T62  H6    O6   C5    110.56  3.000
 T62  H4    C4   C2    120.33  3.000
 T62  H4    C4   C5    120.29  3.000
 T62  C2    C4   C5    119.38  3.000
 T62  O1    C2   C4    121.96  3.000
 T62  O1    C2   C3    117.57  3.000
 T62  C4    C2   C3    120.47  3.000
 T62  H1    O1   C2    110.57  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
 T62  CONST_01  C20  N15  N16  C17    0.00   0.0  0
 T62  CONST_02  C10  N15  N16  C17  180.00   0.0  0
 T62  CONST_03  C21  C20  N19  C17  180.00   0.0  0
 T62  CONST_04  N15  C20  N19  C17    0.00   0.0  0
 T62  CONST_05  C20  N19  C17  N16    0.00   0.0  0
 T62  CONST_06  N19  C20  N15  N16    0.00   0.0  0
 T62  CONST_07  C21  C20  N15  N16  180.00   0.0  0
 T62  CONST_08  N11  C10  N15  N16  180.00   0.0  0
 T62  CONST_09  N15  N16  C17  N19    0.00   0.0  0
 T62  CONST_10  C22  C21  C20  N19    0.00   0.0  0
 T62  CONST_11  C12  C21  C20  N19  180.00   0.0  0
 T62  CONST_12  C10  N15  C20  N19  180.00   0.0  0
 T62  CONST_13  C23  C22  C21  C20  180.00   0.0  0
 T62  CONST_14  C13  C12  C21  C20  180.00   0.0  0
 T62  CONST_15  N11  C12  C21  C20    0.00   0.0  0
 T62  CONST_16  N11  C10  N15  C20    0.00   0.0  0
 T62  CONST_17  C10  N15  C20  C21    0.00   0.0  0
 T62  CONST_18  C14  C23  C22  C21    0.00   0.0  0
 T62  CONST_19  C14  C13  C12  C21    0.00   0.0  0
 T62  CONST_20  C10  N11  C12  C21    0.00   0.0  0
 T62  CONST_21  N15  C20  C21  C22  180.00   0.0  0
 T62  CONST_22  C13  C12  C21  C22    0.00   0.0  0
 T62  CONST_23  N11  C12  C21  C22  180.00   0.0  0
 T62  CONST_24  C13  C14  C23  C22    0.00   0.0  0
 T62  CONST_25  C12  C21  C22  C23    0.00   0.0  0
 T62  CONST_26  C12  C13  C14  C23    0.00   0.0  0
 T62  CONST_27  N11  C12  C13  C14  180.00   0.0  0
 T62  CONST_28  C10  N11  C12  C13  180.00   0.0  0
 T62  CONST_29  N15  C20  C21  C12    0.00   0.0  0
 T62  CONST_30  N15  C10  N11  C12    0.00   0.0  0
 T62  CONST_31  C4   C2   C3   C8     0.00   0.0  0
 T62  CONST_32  C4   C5   C7   C8     0.00   0.0  0
 T62  CONST_33  C5   C7   C8   C3     0.00   0.0  0
 T62  CONST_34  C5   C4   C2   C3     0.00   0.0  0
 T62  CONST_35  C2   C3   C8   C7     0.00   0.0  0
 T62  CONST_36  C2   C4   C5   C7     0.00   0.0  0
 T62  CONST_37  N15  N16  C17  N18  180.00   0.0  0
 T62  CONST_38  C20  N19  C17  N18  180.00   0.0  0
 T62  CONST_39  C9   C10  N15  N16    0.00   0.0  0
 T62  CONST_40  C9   C10  N15  C20  180.00   0.0  0
 T62  CONST_41  C9   C10  N11  C12  180.00   0.0  0
 T62  CONST_42  C2   C3   C8   C9   180.00   0.0  0
 T62  CONST_43  C5   C7   C8   C9   180.00   0.0  0
 T62  CONST_44  O1   C2   C3   C8   180.00   0.0  0
 T62  CONST_45  O6   C5   C7   C8   180.00   0.0  0
 T62  CONST_46  O1   C2   C4   C5   180.00   0.0  0
 T62  CONST_47  C2   C4   C5   O6   180.00   0.0  0
 T62  CONST_48  H22  C22  C21  C20    0.00   0.0  0
 T62  CONST_49  H23  C23  C22  C21  180.00   0.0  0
 T62  CONST_50  H13  C13  C12  C21  180.00   0.0  0
 T62  CONST_51  H14  C14  C23  C22  180.00   0.0  0
 T62  CONST_52  H7   C7   C8   C3   180.00   0.0  0
 T62  CONST_53  H4   C4   C2   C3   180.00   0.0  0
 T62  CONST_54  H3   C3   C8   C7   180.00   0.0  0
 T62  Var_01    C8   C9   C10  N11    0.76  30.0  2
 T62  Var_02    C3   C8   C9   C10   89.01  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
 T62  plan-1  C9    0.020
 T62  plan-1  C8    0.020
 T62  plan-1  C3    0.020
 T62  plan-1  C7    0.020
 T62  plan-1  C5    0.020
 T62  plan-1  O6    0.020
 T62  plan-1  C4    0.020
 T62  plan-1  C2    0.020
 T62  plan-1  O1    0.020
 T62  plan-1  H3    0.020
 T62  plan-1  H7    0.020
 T62  plan-1  H4    0.020
 T62  plan-2  N18   0.020
 T62  plan-2  C17   0.020
 T62  plan-2  N16   0.020
 T62  plan-2  N19   0.020
 T62  plan-2  C20   0.020
 T62  plan-2  C21   0.020
 T62  plan-2  C22   0.020
 T62  plan-2  C23   0.020
 T62  plan-2  C14   0.020
 T62  plan-2  C13   0.020
 T62  plan-2  C12   0.020
 T62  plan-2  N11   0.020
 T62  plan-2  N15   0.020
 T62  plan-2  C10   0.020
 T62  plan-2  C9    0.020
 T62  plan-2  H22   0.020
 T62  plan-2  H23   0.020
 T62  plan-2  H14   0.020
 T62  plan-2  H13   0.020
 T62  plan-3  N18   0.020
 T62  plan-3  C17   0.020
 T62  plan-3  H18A  0.020
 T62  plan-3  H18B  0.020

