# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:32:26 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC2=NNC(=O)N2c3ccccc13
#
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
 X8D  X8D  5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one  ligand  24  15  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X8D
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
 X8D  C13   C  CR16  0  -0.238   2.9973  -1.5264  -0.0757
 X8D  C14   C  CR16  0  -0.258   1.9495  -2.4399  -0.0859
 X8D  C12   C  CR16  0  -0.341   2.7222  -0.1737  -0.0390
 X8D  C15   C  CR16  0  -0.303   0.6358  -2.0075  -0.0600
 X8D  C11   C  CR66  0  -0.009   1.4072   0.3027  -0.0122
 X8D  C10   C  CR66  0   0.365   0.3619  -0.6419  -0.0238
 X8D  C3    C  CR16  0  -0.432  -0.1632   2.1509   0.0514
 X8D  C2    C  CR6   0   0.226   1.1178   1.7309   0.0264
 X8D  C4    C  CR56  0   0.521  -1.2239   1.2004   0.0388
 X8D  C7    C  CR5   0   0.670  -2.1565  -0.8315  -0.0019
 X8D  C1    C  CH3   0  -0.752   2.2440   2.7139   0.0376
 X8D  N5    N  N     0  -0.301  -2.4995   1.4203   0.0572
 X8D  N6    N  NR15  0  -0.525  -3.0497   0.1827   0.0317
 X8D  N9    N  N     0  -0.716  -0.9398  -0.1477   0.0024
 X8D  O8    O  O     0  -0.497  -2.3567  -2.0327  -0.0293
 X8D  H13   H  HCR6  0   0.265   4.0229  -1.8691  -0.0965
 X8D  H14   H  HCR6  0   0.269   2.1527  -3.5020  -0.1144
 X8D  H12   H  HCR6  0   0.269   3.5432   0.5294  -0.0303
 X8D  H15   H  HCR6  0   0.293  -0.1654  -2.7282  -0.0683
 X8D  H3    H  HCR6  0   0.281  -0.4231   3.2005   0.0810
 X8D  H11C  H  HCH3  0   0.258   2.8668   2.6171  -0.8533
 X8D  H12C  H  HCH3  0   0.266   1.8666   3.7334   0.0748
 X8D  H13C  H  HCH3  0   0.258   2.8950   2.5638   0.9006
 X8D  H6    H  HNR5  0   0.432  -4.0514   0.0720   0.0418

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
 X8D  C13  C14   aromatic  1.390  0.020  1.390
 X8D  C13  C12   aromatic  1.381  0.020  1.381
 X8D  C14  C15   aromatic  1.383  0.020  1.383
 X8D  C12  C11   aromatic  1.399  0.020  1.399
 X8D  C15  C10   aromatic  1.393  0.020  1.393
 X8D  C11  C10   aromatic  1.409  0.020  1.409
 X8D  C11  C2    single    1.458  0.020  1.458
 X8D  C10  N9    single    1.393  0.020  1.393
 X8D  C3   C2    double    1.348  0.020  1.348
 X8D  C3   C4    single    1.424  0.020  1.424
 X8D  C2   C1    single    1.495  0.020  1.495
 X8D  C4   N5    double    1.294  0.020  1.294
 X8D  C4   N9    single    1.378  0.020  1.378
 X8D  C7   N6    single    1.352  0.020  1.352
 X8D  C7   N9    single    1.396  0.020  1.396
 X8D  C7   O8    double    1.218  0.020  1.218
 X8D  N5   N6    single    1.355  0.020  1.355
 X8D  C13  H13   single    0.930  0.020  1.080
 X8D  C14  H14   single    0.930  0.020  1.080
 X8D  C12  H12   single    0.930  0.020  1.080
 X8D  C15  H15   single    0.930  0.020  1.080
 X8D  C3   H3    single    0.930  0.020  1.080
 X8D  C1   H11C  single    0.970  0.020  1.090
 X8D  C1   H12C  single    0.970  0.020  1.090
 X8D  C1   H13C  single    0.970  0.020  1.090
 X8D  N6   H6    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
 X8D  H13   C13  C12   119.99  3.000
 X8D  H13   C13  C14   120.42  3.000
 X8D  C12   C13  C14   119.59  3.000
 X8D  H14   C14  C15   119.06  3.000
 X8D  H14   C14  C13   120.25  3.000
 X8D  C15   C14  C13   120.69  3.000
 X8D  H12   C12  C11   119.48  3.000
 X8D  H12   C12  C13   119.09  3.000
 X8D  C11   C12  C13   121.43  3.000
 X8D  H15   C15  C10   120.63  3.000
 X8D  H15   C15  C14   119.80  3.000
 X8D  C10   C15  C14   119.57  3.000
 X8D  C2    C11  C10   120.65  3.000
 X8D  C2    C11  C12   121.39  3.000
 X8D  C10   C11  C12   117.96  3.000
 X8D  N9    C10  C11   117.09  3.000
 X8D  N9    C10  C15   122.15  3.000
 X8D  C11   C10  C15   120.76  3.000
 X8D  H3    C3   C4    117.96  3.000
 X8D  H3    C3   C2    122.08  3.000
 X8D  C4    C3   C2    119.96  3.000
 X8D  C1    C2   C3    120.71  3.000
 X8D  C1    C2   C11   119.66  3.000
 X8D  C3    C2   C11   119.63  3.000
 X8D  N9    C4   N5    111.70  3.000
 X8D  N9    C4   C3    119.97  3.000
 X8D  N5    C4   C3    128.34  3.000
 X8D  O8    C7   N9    128.80  3.000
 X8D  O8    C7   N6    129.18  3.000
 X8D  N9    C7   N6    102.02  3.000
 X8D  H13C  C1   H12C  107.99  3.000
 X8D  H13C  C1   H11C  107.03  3.000
 X8D  H12C  C1   H11C  108.00  3.000
 X8D  H13C  C1   C2    111.40  3.000
 X8D  H12C  C1   C2    110.81  3.000
 X8D  H11C  C1   C2    111.43  3.000
 X8D  N6    N5   C4    104.17  3.000
 X8D  H6    N6   N5    120.26  3.000
 X8D  H6    N6   C7    125.06  3.000
 X8D  N5    N6   C7    114.68  3.000
 X8D  C7    N9   C4    107.44  3.000
 X8D  C7    N9   C10   129.86  3.000
 X8D  C4    N9   C10   122.71  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
 X8D  CONST_01  C10   C15  C14  C13    0.00   0.0  0
 X8D  CONST_02  C10   C11  C12  C13    0.00   0.0  0
 X8D  CONST_03  C11   C12  C13  C14    0.00   0.0  0
 X8D  CONST_04  C11   C10  C15  C14    0.00   0.0  0
 X8D  CONST_05  C15   C14  C13  C12    0.00   0.0  0
 X8D  CONST_06  C15   C10  C11  C12    0.00   0.0  0
 X8D  CONST_07  C3    C4   N9   C10    0.00   0.0  0
 X8D  CONST_08  N5    C4   N9   C10  180.00   0.0  0
 X8D  CONST_09  N6    C7   N9   C10  180.00   0.0  0
 X8D  CONST_10  N6    N5   C4   C3   180.00   0.0  0
 X8D  CONST_11  C7    N9   C4   C3   180.00   0.0  0
 X8D  CONST_12  C7    N6   N5   C4     0.00   0.0  0
 X8D  CONST_13  N6    C7   N9   C4     0.00   0.0  0
 X8D  CONST_14  N5    C4   N9   C7     0.00   0.0  0
 X8D  CONST_15  N9    C7   N6   N5     0.00   0.0  0
 X8D  CONST_16  N9    C4   N5   N6     0.00   0.0  0
 X8D  CONST_17  O8    C7   N9   C10    0.00   0.0  0
 X8D  CONST_18  O8    C7   N9   C4   180.00   0.0  0
 X8D  CONST_19  O8    C7   N6   N5   180.00   0.0  0
 X8D  CONST_20  H15   C15  C14  C13  180.00   0.0  0
 X8D  CONST_21  H12   C12  C13  C14  180.00   0.0  0
 X8D  CONST_22  H14   C14  C13  C12  180.00   0.0  0
 X8D  CONST_23  H13   C13  C14  C15  180.00   0.0  0
 X8D  CONST_24  H6    N6   N5   C4   180.00   0.0  0
 X8D  Var_01    H11C  C1   C2   C11   60.15  30.0  3

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
 X8D  plan-1  C13  0.020
 X8D  plan-1  C14  0.020
 X8D  plan-1  C12  0.020
 X8D  plan-1  C15  0.020
 X8D  plan-1  C11  0.020
 X8D  plan-1  C10  0.020
 X8D  plan-1  C3   0.020
 X8D  plan-1  C2   0.020
 X8D  plan-1  C4   0.020
 X8D  plan-1  C7   0.020
 X8D  plan-1  C1   0.020
 X8D  plan-1  N5   0.020
 X8D  plan-1  N6   0.020
 X8D  plan-1  N9   0.020
 X8D  plan-1  O8   0.020
 X8D  plan-1  H13  0.020
 X8D  plan-1  H14  0.020
 X8D  plan-1  H12  0.020
 X8D  plan-1  H15  0.020
 X8D  plan-1  H3   0.020
 X8D  plan-1  H6   0.020

