# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 11:31:15 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1
#
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
 EQX  EQX  '4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid'  ligand  36  23  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EQX
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
 EQX  C4   C  CR66   0  -0.052  33.1271  -21.4605  6.5362
 EQX  C14  C  C      0   0.417  37.0176  -22.5933  1.4418
 EQX  C5   C  CR66   0   0.236  34.2192  -22.2419  6.1050
 EQX  C6   C  CR16   0  -0.313  34.0613  -23.6359  6.0621
 EQX  C11  C  C      0   0.558  38.1484  -20.8519  3.7468
 EQX  C7   C  CR56   0   0.564  33.3467  -20.0519  6.5541
 EQX  C8   C  CR6    0   0.741  35.5773  -20.4277  5.7477
 EQX  C9   C  CR5    0   0.341  33.4044  -17.9572  6.6712
 EQX  C10  C  CH3    0  -0.745  32.9680  -16.5623  6.9197
 EQX  C12  C  CH2    0  -0.571  37.2508  -20.3401  2.6504
 EQX  C13  C  CH2    0  -0.578  37.4283  -21.1089  1.3565
 EQX  N1   N  N      0  -0.453  34.5614  -19.5972  6.1551
 EQX  N2   N  N      0  -0.496  35.4223  -21.7034  5.7276
 EQX  C3   C  CR16   0  -0.294  31.9190  -22.0565  6.9132
 EQX  N3   N  N      0  -0.473  32.5976  -19.0268  6.8858
 EQX  C1   C  CR16   0  -0.239  32.8679  -24.2122  6.4356
 EQX  C2   C  CR16   0  -0.264  31.7903  -23.4254  6.8638
 EQX  N4   N  N      0  -0.290  34.6050  -18.2562  6.2270
 EQX  N5   N  NH1    0  -0.540  36.7126  -19.8054  5.3599
 EQX  N6   N  NH1    0  -0.491  37.8126  -20.5232  5.0298
 EQX  O1   O  O      0  -0.620  37.2518  -23.2797  0.4273
 EQX  O2   O  OC    -1  -0.602  36.4759  -22.9774  2.4981
 EQX  O3   O  O      0  -0.470  39.1698  -21.4802  3.5470
 EQX  H1   H  HCR6   0   0.264  34.8929  -24.2431  5.7291
 EQX  H2   H  HCH3   0   0.258  33.7621  -15.8578  6.6849
 EQX  H3   H  HCH3   0   0.262  32.0963  -16.3202  6.3118
 EQX  H4   H  HCH3   0   0.262  32.6842  -16.4318  7.9640
 EQX  H5   H  HCH2   0   0.265  37.4939  -19.2811  2.5044
 EQX  H6   H  HCH2   0   0.254  36.2076  -20.3654  2.9623
 EQX  H7   H  HCH2   0   0.224  38.4584  -21.0378  0.9996
 EQX  H8   H  HCH2   0   0.234  36.8200  -20.6296  0.5827
 EQX  H9   H  HCR6   0   0.262  31.0961  -21.4342  7.2403
 EQX  H10  H  HCR6   0   0.265  32.7611  -25.2885  6.3974
 EQX  H11  H  HCR6   0   0.263  30.8601  -23.8943  7.1547
 EQX  H12  H  HNH1   0   0.426  36.8104  -18.8096  5.4998
 EQX  H13  H  HNH1   0   0.400  38.3986  -20.8557  5.7846

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
 EQX  O1   C14  deloc     1.247  0.020  1.247
 EQX  C14  C13  single    1.543  0.020  1.543
 EQX  C14  O2   deloc     1.248  0.020  1.248
 EQX  C13  C12  single    1.516  0.020  1.516
 EQX  C12  C11  single    1.507  0.020  1.507
 EQX  O3   C11  double    1.216  0.020  1.216
 EQX  C11  N6   single    1.366  0.020  1.366
 EQX  N6   N5   single    1.354  0.020  1.354
 EQX  N5   C8   single    1.351  0.020  1.351
 EQX  N4   N1   aromatic  1.344  0.020  1.344
 EQX  N4   C9   aromatic  1.315  0.020  1.315
 EQX  C8   N1   aromatic  1.374  0.020  1.374
 EQX  C8   N2   aromatic  1.285  0.020  1.285
 EQX  C10  C9   single    1.483  0.020  1.483
 EQX  N1   C7   aromatic  1.357  0.020  1.357
 EQX  C9   N3   aromatic  1.357  0.020  1.357
 EQX  N2   C5   aromatic  1.371  0.020  1.371
 EQX  C7   N3   aromatic  1.312  0.020  1.312
 EQX  C7   C4   aromatic  1.426  0.020  1.426
 EQX  C5   C4   aromatic  1.410  0.020  1.410
 EQX  C5   C6   aromatic  1.404  0.020  1.404
 EQX  C4   C3   aromatic  1.399  0.020  1.399
 EQX  C6   C1   aromatic  1.377  0.020  1.377
 EQX  C3   C2   aromatic  1.376  0.020  1.376
 EQX  C1   C2   aromatic  1.401  0.020  1.401
 EQX  C6   H1   single    0.930  0.020  1.080
 EQX  C10  H2   single    0.970  0.020  1.090
 EQX  C10  H3   single    0.970  0.020  1.090
 EQX  C10  H4   single    0.970  0.020  1.090
 EQX  C12  H5   single    0.970  0.020  1.090
 EQX  C12  H6   single    0.970  0.020  1.090
 EQX  C13  H7   single    0.970  0.020  1.090
 EQX  C13  H8   single    0.970  0.020  1.090
 EQX  C3   H9   single    0.930  0.020  1.080
 EQX  C1   H10  single    0.930  0.020  1.080
 EQX  C2   H11  single    0.930  0.020  1.080
 EQX  N5   H12  single    0.860  0.020  1.020
 EQX  N6   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
 EQX  C3   C4   C7   123.41  3.000
 EQX  C3   C4   C5   121.00  3.000
 EQX  C7   C4   C5   115.59  3.000
 EQX  O2   C14  O1   126.93  3.000
 EQX  O2   C14  C13  117.30  3.000
 EQX  O1   C14  C13  115.76  3.000
 EQX  N2   C5   C6   118.71  3.000
 EQX  C6   C5   C4   118.19  3.000
 EQX  N2   C5   C4   123.09  3.000
 EQX  H1   C6   C1   120.97  3.000
 EQX  H1   C6   C5   118.70  3.000
 EQX  C1   C6   C5   120.33  3.000
 EQX  O3   C11  N6   119.02  3.000
 EQX  N6   C11  C12  117.08  3.000
 EQX  O3   C11  C12  123.81  3.000
 EQX  N3   C7   N1   108.88  3.000
 EQX  N3   C7   C4   133.40  3.000
 EQX  N1   C7   C4   117.73  3.000
 EQX  N5   C8   N2   123.64  3.000
 EQX  N2   C8   N1   121.03  3.000
 EQX  N5   C8   N1   115.33  3.000
 EQX  N4   C9   N3   114.66  3.000
 EQX  N3   C9   C10  122.70  3.000
 EQX  N4   C9   C10  122.65  3.000
 EQX  H4   C10  H3   107.43  3.000
 EQX  H4   C10  H2   108.64  3.000
 EQX  H3   C10  H2   108.65  3.000
 EQX  H4   C10  C9   110.47  3.000
 EQX  H3   C10  C9   110.54  3.000
 EQX  H2   C10  C9   111.01  3.000
 EQX  H6   C12  H5   105.84  3.000
 EQX  H6   C12  C13  110.17  3.000
 EQX  H5   C12  C13  110.51  3.000
 EQX  H6   C12  C11  110.75  3.000
 EQX  H5   C12  C11  107.04  3.000
 EQX  C13  C12  C11  112.29  3.000
 EQX  H8   C13  H7   105.34  3.000
 EQX  H8   C13  C12  108.44  3.000
 EQX  H7   C13  C12  110.87  3.000
 EQX  H8   C13  C14  108.21  3.000
 EQX  H7   C13  C14  109.37  3.000
 EQX  C12  C13  C14  114.19  3.000
 EQX  N4   N1   C8   126.53  3.000
 EQX  C8   N1   C7   123.13  3.000
 EQX  N4   N1   C7   110.35  3.000
 EQX  C8   N2   C5   119.43  3.000
 EQX  H9   C3   C2   120.78  3.000
 EQX  H9   C3   C4   119.55  3.000
 EQX  C2   C3   C4   119.68  3.000
 EQX  C9   N3   C7   103.67  3.000
 EQX  H10  C1   C2   119.55  3.000
 EQX  H10  C1   C6   119.49  3.000
 EQX  C2   C1   C6   120.96  3.000
 EQX  H11  C2   C1   120.01  3.000
 EQX  H11  C2   C3   120.15  3.000
 EQX  C1   C2   C3   119.84  3.000
 EQX  N1   N4   C9   102.44  3.000
 EQX  H12  N5   N6   118.52  3.000
 EQX  H12  N5   C8   119.70  3.000
 EQX  N6   N5   C8   120.54  3.000
 EQX  H13  N6   N5   117.57  3.000
 EQX  H13  N6   C11  118.62  3.000
 EQX  N5   N6   C11  123.78  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
 EQX  CONST_01  N4   N1   C7   C4    180.00   0.0  0
 EQX  CONST_02  C8   N1   C7   C4      0.00   0.0  0
 EQX  CONST_03  C9   N3   C7   C4    180.00   0.0  0
 EQX  CONST_04  C8   N2   C5   C4      0.00   0.0  0
 EQX  CONST_05  C1   C6   C5   C4      0.00   0.0  0
 EQX  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 EQX  CONST_07  N1   C8   N2   C5      0.00   0.0  0
 EQX  CONST_08  N1   C7   C4   C5      0.00   0.0  0
 EQX  CONST_09  N3   C7   C4   C5    180.00   0.0  0
 EQX  CONST_10  C2   C3   C4   C5      0.00   0.0  0
 EQX  CONST_11  C2   C1   C6   C5      0.00   0.0  0
 EQX  CONST_12  C8   N2   C5   C6    180.00   0.0  0
 EQX  CONST_13  C7   C4   C5   C6    180.00   0.0  0
 EQX  CONST_14  C3   C4   C5   C6      0.00   0.0  0
 EQX  CONST_15  C3   C2   C1   C6      0.00   0.0  0
 EQX  CONST_16  C9   N4   N1   C7      0.00   0.0  0
 EQX  CONST_17  N2   C8   N1   C7      0.00   0.0  0
 EQX  CONST_18  N4   C9   N3   C7      0.00   0.0  0
 EQX  CONST_19  N2   C5   C4   C7      0.00   0.0  0
 EQX  CONST_20  C2   C3   C4   C7    180.00   0.0  0
 EQX  CONST_21  C9   N4   N1   C8    180.00   0.0  0
 EQX  CONST_22  N3   C7   N1   C8    180.00   0.0  0
 EQX  CONST_23  N1   C7   N3   C9      0.00   0.0  0
 EQX  CONST_24  N3   C9   N4   N1      0.00   0.0  0
 EQX  CONST_25  C3   C4   C7   N1    180.00   0.0  0
 EQX  CONST_26  N4   N1   C8   N2    180.00   0.0  0
 EQX  CONST_27  C3   C4   C5   N2    180.00   0.0  0
 EQX  CONST_28  C1   C6   C5   N2    180.00   0.0  0
 EQX  CONST_29  N3   C7   C4   C3      0.00   0.0  0
 EQX  CONST_30  N4   N1   C7   N3      0.00   0.0  0
 EQX  CONST_31  N5   C8   N2   C5    180.00   0.0  0
 EQX  CONST_32  N5   C8   N1   C7    180.00   0.0  0
 EQX  CONST_33  C10  C9   N3   C7    180.00   0.0  0
 EQX  CONST_34  N1   N4   C9   C10   180.00   0.0  0
 EQX  CONST_35  N5   C8   N1   N4      0.00   0.0  0
 EQX  CONST_36  H1   C6   C5   C4    180.00   0.0  0
 EQX  CONST_37  H11  C2   C3   C4    180.00   0.0  0
 EQX  CONST_38  H9   C3   C4   C5    180.00   0.0  0
 EQX  CONST_39  H10  C1   C6   C5    180.00   0.0  0
 EQX  CONST_40  N6   N5   C8   N1    180.00   0.0  0
 EQX  CONST_41  N6   N5   C8   N2      0.00   0.0  0
 EQX  CONST_42  H12  N5   C8   N1      0.00   0.0  0
 EQX  CONST_45  N5   N6   C11  C12     0.00   0.0  0
 EQX  CONST_46  O3   C11  N6   N5    180.00   0.0  0
 EQX  Var_01    H2   C10  C9   N3   -179.99  30.0  2
 EQX  Var_02    C11  C12  C13  C14    64.45  30.0  3
 EQX  Var_03    O1   C14  C13  C12  -174.44  30.0  2
 EQX  Var_04    O3   C11  C12  C13    22.17  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
 EQX  plan-1  C4   0.020
 EQX  plan-1  C5   0.020
 EQX  plan-1  C6   0.020
 EQX  plan-1  C7   0.020
 EQX  plan-1  C8   0.020
 EQX  plan-1  C9   0.020
 EQX  plan-1  C10  0.020
 EQX  plan-1  N1   0.020
 EQX  plan-1  N2   0.020
 EQX  plan-1  C3   0.020
 EQX  plan-1  N3   0.020
 EQX  plan-1  C1   0.020
 EQX  plan-1  C2   0.020
 EQX  plan-1  N4   0.020
 EQX  plan-1  N5   0.020
 EQX  plan-1  H1   0.020
 EQX  plan-1  H9   0.020
 EQX  plan-1  H10  0.020
 EQX  plan-1  H11  0.020
 EQX  plan-2  C11  0.020
 EQX  plan-2  C12  0.020
 EQX  plan-2  N5   0.020
 EQX  plan-2  N6   0.020
 EQX  plan-2  O3   0.020
 EQX  plan-2  H13  0.020
 EQX  plan-3  C8   0.020
 EQX  plan-3  N5   0.020
 EQX  plan-3  N6   0.020
 EQX  plan-3  H12  0.020
 EQX  plan-4  C14  0.020
 EQX  plan-4  C13  0.020
 EQX  plan-4  O1   0.020
 EQX  plan-4  O2   0.020

