# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 02:29:08 2021
#   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  37  23  .  2022-08-10  2022-11-17
;
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  -0.053  33.0770  -21.3599  6.5624
 EQX  C14  C  C     0   0.545  37.5405  -22.4802  1.0571
 EQX  C5   C  CR66  0   0.238  34.1293  -22.1572  6.0655
 EQX  C6   C  CR16  0  -0.314  33.9336  -23.5447  5.9926
 EQX  C11  C  C     0   0.573  37.9163  -20.9924  3.6768
 EQX  C7   C  CR56  0   0.566  33.3351  -19.9583  6.6118
 EQX  C8   C  CR6   0   0.747  35.5199  -20.3692  5.7086
 EQX  C9   C  CR5   0   0.343  33.4585  -17.8705  6.7918
 EQX  C10  C  CH3   0  -0.747  33.0717  -16.4726  7.0988
 EQX  C12  C  CH2   0  -0.597  36.9117  -20.5671  2.6353
 EQX  C13  C  CH2   0  -0.563  37.3360  -21.0012  1.2425
 EQX  N1   N  N     0  -0.453  34.5467  -19.5246  6.1806
 EQX  N2   N  N     0  -0.496  35.3296  -21.6381  5.6503
 EQX  C3   C  CR16  0  -0.295  31.8699  -21.9360  6.9726
 EQX  N3   N  N     0  -0.475  32.6295  -18.9240  7.0040
 EQX  C1   C  CR16  0  -0.240  32.7410  -24.1011  6.3979
 EQX  C2   C  CR16  0  -0.265  31.7028  -23.2992  6.8909
 EQX  N4   N  N     0  -0.292  34.6325  -18.1885  6.2935
 EQX  N5   N  NH1   0  -0.544  36.6577  -19.7691  5.2871
 EQX  N6   N  NH1   0  -0.485  37.7342  -20.5147  4.9362
 EQX  O1   O  O     0  -0.458  38.3483  -22.9651  0.3031
 EQX  O2   O  OH1   0  -0.592  36.6808  -23.2073  1.7615
 EQX  O3   O  O     0  -0.463  38.8601  -21.7181  3.4258
 EQX  H1   H  HCR6  0   0.265  34.7354  -24.1634  5.6108
 EQX  H2   H  HCH3  0   0.259  33.8812  -15.7848  6.8678
 EQX  H3   H  HCH3  0   0.264  32.1940  -16.1833  6.5208
 EQX  H4   H  HCH3  0   0.263  32.8171  -16.3705  8.1536
 EQX  H5   H  HCH2  0   0.293  36.7969  -19.4817  2.6521
 EQX  H6   H  HCH2  0   0.289  35.9314  -20.9742  2.8935
 EQX  H7   H  HCH2  0   0.276  38.2482  -20.4925  0.9334
 EQX  H8   H  HCH2  0   0.295  36.5593  -20.6951  0.5346
 EQX  H9   H  HCR6  0   0.265  31.0771  -21.3038  7.3509
 EQX  H10  H  HCR6  0   0.267  32.6036  -25.1726  6.3347
 EQX  H11  H  HCR6  0   0.266  30.7731  -23.7517  7.2076
 EQX  H12  H  HNH1  0   0.431  36.7976  -18.7821  5.4489
 EQX  H13  H  HNH1  0   0.409  38.3286  -20.8591  5.6797
 EQX  H14  H  HOH1  0   0.478  36.8254  -24.1493  1.5874

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  double    1.207  0.020  1.207
 EQX  C14  C13  single    1.505  0.020  1.505
 EQX  C14  O2   single    1.328  0.020  1.328
 EQX  C13  C12  single    1.519  0.020  1.519
 EQX  C12  C11  single    1.508  0.020  1.508
 EQX  O3   C11  double    1.217  0.020  1.217
 EQX  C11  N6   single    1.359  0.020  1.359
 EQX  N6   N5   single    1.356  0.020  1.356
 EQX  N5   C8   single    1.354  0.020  1.354
 EQX  N4   N1   aromatic  1.344  0.020  1.344
 EQX  N4   C9   aromatic  1.314  0.020  1.314
 EQX  C8   N1   aromatic  1.372  0.020  1.372
 EQX  C8   N2   aromatic  1.284  0.020  1.284
 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  1.372  0.020  1.372
 EQX  C7   N3   aromatic  1.312  0.020  1.312
 EQX  C7   C4   aromatic  1.426  0.020  1.426
 EQX  C5   C4   aromatic  1.411  0.020  1.411
 EQX  C5   C6   aromatic  1.403  0.020  1.403
 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
 EQX  O2   H14  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
 EQX  C3   C4   C7   123.41  3.000
 EQX  C3   C4   C5   120.95  3.000
 EQX  C7   C4   C5   115.64  3.000
 EQX  O2   C14  O1   123.01  3.000
 EQX  O2   C14  C13  112.63  3.000
 EQX  O1   C14  C13  124.26  3.000
 EQX  N2   C5   C6   118.71  3.000
 EQX  C6   C5   C4   118.24  3.000
 EQX  N2   C5   C4   123.05  3.000
 EQX  H1   C6   C1   120.96  3.000
 EQX  H1   C6   C5   118.70  3.000
 EQX  C1   C6   C5   120.34  3.000
 EQX  O3   C11  N6   120.31  3.000
 EQX  N6   C11  C12  116.84  3.000
 EQX  O3   C11  C12  122.85  3.000
 EQX  N3   C7   N1   108.85  3.000
 EQX  N3   C7   C4   133.47  3.000
 EQX  N1   C7   C4   117.69  3.000
 EQX  N5   C8   N2   123.26  3.000
 EQX  N2   C8   N1   121.24  3.000
 EQX  N5   C8   N1   115.49  3.000
 EQX  N4   C9   N3   114.65  3.000
 EQX  N3   C9   C10  122.69  3.000
 EQX  N4   C9   C10  122.66  3.000
 EQX  H4   C10  H3   107.47  3.000
 EQX  H4   C10  H2   108.69  3.000
 EQX  H3   C10  H2   108.60  3.000
 EQX  H4   C10  C9   110.47  3.000
 EQX  H3   C10  C9   110.52  3.000
 EQX  H2   C10  C9   110.99  3.000
 EQX  H6   C12  H5   105.82  3.000
 EQX  H6   C12  C13  111.15  3.000
 EQX  H5   C12  C13  109.12  3.000
 EQX  H6   C12  C11  109.23  3.000
 EQX  H5   C12  C11  109.86  3.000
 EQX  C13  C12  C11  111.50  3.000
 EQX  H8   C13  H7   106.27  3.000
 EQX  H8   C13  C12  108.35  3.000
 EQX  H7   C13  C12  111.13  3.000
 EQX  H8   C13  C14  106.96  3.000
 EQX  H7   C13  C14  108.08  3.000
 EQX  C12  C13  C14  115.58  3.000
 EQX  N4   N1   C8   126.56  3.000
 EQX  C8   N1   C7   123.07  3.000
 EQX  N4   N1   C7   110.37  3.000
 EQX  C8   N2   C5   119.32  3.000
 EQX  H9   C3   C2   120.70  3.000
 EQX  H9   C3   C4   119.61  3.000
 EQX  C2   C3   C4   119.69  3.000
 EQX  C9   N3   C7   103.70  3.000
 EQX  H10  C1   C2   119.54  3.000
 EQX  H10  C1   C6   119.53  3.000
 EQX  C2   C1   C6   120.93  3.000
 EQX  H11  C2   C1   120.03  3.000
 EQX  H11  C2   C3   120.11  3.000
 EQX  C1   C2   C3   119.86  3.000
 EQX  N1   N4   C9   102.44  3.000
 EQX  H12  N5   N6   117.97  3.000
 EQX  H12  N5   C8   119.99  3.000
 EQX  N6   N5   C8   120.28  3.000
 EQX  H13  N6   N5   117.60  3.000
 EQX  H13  N6   C11  118.84  3.000
 EQX  N5   N6   C11  122.65  3.000
 EQX  H14  O2   C14  109.90  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  CONST_47  H14  O2   C14  C13   180.00   0.0  0
 EQX  Var_01    H2   C10  C9   N3    179.29  30.0  2
 EQX  Var_02    C11  C12  C13  C14    58.31  30.0  3
 EQX  Var_03    O1   C14  C13  C12  -147.90  30.0  2
 EQX  Var_04    O3   C11  C12  C13    -7.55  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
 EQX  plan-4  H14  0.020

