# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 22:39:13 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1nc(C)c2n1c3ccc(OCc4ccc5ccccc5n4)cc3nc2C
#
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
 0T7  0T7  3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline  ligand  54  30  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0T7
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
 0T7  C1   C  CH3   0  -0.640  -3.5997   4.7468  -0.8382
 0T7  C2   C  CH2   0  -0.429  -3.9396   3.2700  -0.9620
 0T7  C3   C  CH2   0  -0.549  -4.4682   2.6938   0.3563
 0T7  C4   C  CR5   0   0.471  -4.8096   1.2474   0.2732
 0T7  N1   N  N     0  -0.451  -6.0540   0.8289   0.1551
 0T7  C5   C  CR5   0   0.089  -6.0358  -0.5141   0.0309
 0T7  C6   C  CR56  0   0.276  -4.7278  -0.9510   0.0727
 0T7  N2   N  N     0  -0.623  -3.9528   0.1952   0.2327
 0T7  C7   C  CR66  0   0.365  -2.5599   0.0824   0.3204
 0T7  C8   C  CR16  0  -0.274  -1.6901   1.1428   0.5336
 0T7  C9   C  CR16  0  -0.361  -0.3203   0.9487   0.5850
 0T7  C10  C  CR6   0   0.428   0.2106  -0.3293   0.4210
 0T7  C11  C  CR16  0  -0.427  -0.6499  -1.3983   0.2347
 0T7  C12  C  CR66  0   0.204  -2.0296  -1.2174   0.1873
 0T7  N3   N  N     0  -0.453  -2.8030  -2.3463   0.0139
 0T7  C13  C  CR6   0   0.188  -4.0860  -2.2219  -0.0318
 0T7  C14  C  CH3   0  -0.728  -4.9153  -3.4513  -0.2120
 0T7  O1   O  O2    0  -0.478   1.5287  -0.6114   0.4375
 0T7  C15  C  CH2   0  -0.202   2.4486   0.4499   0.4691
 0T7  C16  C  CR6   0   0.189   3.8331  -0.0744   0.2012
 0T7  C17  C  CR16  0  -0.301   4.0558  -1.3540  -0.3558
 0T7  C18  C  CR16  0  -0.150   5.3376  -1.7341  -0.6295
 0T7  C19  C  CR66  0   0.096   6.4036  -0.8491  -0.3671
 0T7  C20  C  CR16  0  -0.283   7.7550  -1.1584  -0.6346
 0T7  C21  C  CR16  0  -0.231   8.7390  -0.2478  -0.3653
 0T7  C22  C  CR16  0  -0.242   8.4110   1.0096   0.1827
 0T7  C23  C  CR16  0  -0.306   7.1094   1.3337   0.4566
 0T7  C24  C  CR66  0   0.184   6.0738   0.4098   0.1901
 0T7  N4   N  N     0  -0.469   4.7997   0.7632   0.4729
 0T7  C25  C  CH3   0  -0.741  -7.2975  -1.2912  -0.1276
 0T7  H1   H  HCH3  0   0.230  -3.2568   5.1524  -1.7892
 0T7  H2   H  HCH3  0   0.217  -4.4683   5.3282  -0.5253
 0T7  H3   H  HCH3  0   0.212  -2.8102   4.9158  -0.1040
 0T7  H4   H  HCH2  0   0.235  -4.7006   3.1261  -1.7318
 0T7  H5   H  HCH2  0   0.228  -3.0601   2.7160  -1.2990
 0T7  H6   H  HCH2  0   0.243  -3.7774   2.8982   1.1777
 0T7  H7   H  HCH2  0   0.268  -5.3939   3.2070   0.6197
 0T7  H8   H  HCR6  0   0.261  -2.0487   2.1477   0.6763
 0T7  H9   H  HCR6  0   0.270   0.3070   1.8116   0.7571
 0T7  H10  H  HCR6  0   0.253  -0.2608  -2.4015   0.1189
 0T7  H11  H  HCH3  0   0.244  -5.4795  -3.4123  -1.1448
 0T7  H12  H  HCH3  0   0.260  -4.2767  -4.3302  -0.2347
 0T7  H13  H  HCH3  0   0.242  -5.6359  -3.5678   0.5977
 0T7  H14  H  HCH2  0   0.245   2.2160   1.1969  -0.3007
 0T7  H15  H  HCH2  0   0.241   2.4381   0.9649   1.4359
 0T7  H16  H  HCR6  0   0.258   3.2311  -2.0183  -0.5636
 0T7  H17  H  HCR6  0   0.247   5.5408  -2.7096  -1.0528
 0T7  H18  H  HCR6  0   0.240   8.0050  -2.1242  -1.0546
 0T7  H19  H  HCR6  0   0.249   9.7729  -0.4876  -0.5703
 0T7  H20  H  HCR6  0   0.243   9.1997   1.7206   0.3902
 0T7  H21  H  HCR6  0   0.239   6.8490   2.2939   0.8831
 0T7  H22  H  HCH3  0   0.235  -7.3210  -1.8480  -1.0650
 0T7  H23  H  HCH3  0   0.235  -7.4415  -2.0124   0.6777
 0T7  H24  H  HCH3  0   0.253  -8.1461  -0.6105  -0.1215

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
 0T7  C20  C21  aromatic  1.367  0.020  1.367
 0T7  C20  C19  aromatic  1.412  0.020  1.412
 0T7  C18  C19  aromatic  1.410  0.020  1.410
 0T7  C18  C17  aromatic  1.365  0.020  1.365
 0T7  C21  C22  aromatic  1.410  0.020  1.410
 0T7  C19  C24  aromatic  1.416  0.020  1.416
 0T7  C17  C16  aromatic  1.413  0.020  1.413
 0T7  C22  C23  aromatic  1.369  0.020  1.369
 0T7  C24  C23  aromatic  1.413  0.020  1.413
 0T7  C24  N4   aromatic  1.352  0.020  1.352
 0T7  C16  N4   aromatic  1.308  0.020  1.308
 0T7  C16  C15  single    1.505  0.020  1.505
 0T7  O1   C15  single    1.405  0.020  1.405
 0T7  O1   C10  single    1.348  0.020  1.348
 0T7  C9   C10  aromatic  1.394  0.020  1.394
 0T7  C9   C8   aromatic  1.384  0.020  1.384
 0T7  C10  C11  aromatic  1.385  0.020  1.385
 0T7  C8   C7   aromatic  1.388  0.020  1.388
 0T7  C2   C3   single    1.533  0.020  1.533
 0T7  C2   C1   single    1.521  0.020  1.521
 0T7  C11  C12  aromatic  1.392  0.020  1.392
 0T7  C3   C4   single    1.488  0.020  1.488
 0T7  C7   C12  aromatic  1.410  0.020  1.410
 0T7  C7   N2   aromatic  1.400  0.020  1.400
 0T7  C12  N3   aromatic  1.379  0.020  1.379
 0T7  N2   C4   aromatic  1.357  0.020  1.357
 0T7  N2   C6   aromatic  1.393  0.020  1.393
 0T7  C4   N1   aromatic  1.318  0.020  1.318
 0T7  N3   C13  aromatic  1.290  0.020  1.290
 0T7  N1   C5   aromatic  1.349  0.020  1.349
 0T7  C6   C13  aromatic  1.428  0.020  1.428
 0T7  C6   C5   aromatic  1.380  0.020  1.380
 0T7  C13  C14  single    1.494  0.020  1.494
 0T7  C5   C25  single    1.490  0.020  1.490
 0T7  C1   H1   single    0.970  0.020  1.090
 0T7  C1   H2   single    0.970  0.020  1.090
 0T7  C1   H3   single    0.970  0.020  1.090
 0T7  C2   H4   single    0.970  0.020  1.090
 0T7  C2   H5   single    0.970  0.020  1.090
 0T7  C3   H6   single    0.970  0.020  1.090
 0T7  C3   H7   single    0.970  0.020  1.090
 0T7  C8   H8   single    0.930  0.020  1.080
 0T7  C9   H9   single    0.930  0.020  1.080
 0T7  C11  H10  single    0.930  0.020  1.080
 0T7  C14  H11  single    0.970  0.020  1.090
 0T7  C14  H12  single    0.970  0.020  1.090
 0T7  C14  H13  single    0.970  0.020  1.090
 0T7  C15  H14  single    0.970  0.020  1.090
 0T7  C15  H15  single    0.970  0.020  1.090
 0T7  C17  H16  single    0.930  0.020  1.080
 0T7  C18  H17  single    0.930  0.020  1.080
 0T7  C20  H18  single    0.930  0.020  1.080
 0T7  C21  H19  single    0.930  0.020  1.080
 0T7  C22  H20  single    0.930  0.020  1.080
 0T7  C23  H21  single    0.930  0.020  1.080
 0T7  C25  H22  single    0.970  0.020  1.090
 0T7  C25  H23  single    0.970  0.020  1.090
 0T7  C25  H24  single    0.970  0.020  1.090

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
 0T7  H3   C1   H2   107.48  3.000
 0T7  H3   C1   H1   107.57  3.000
 0T7  H2   C1   H1   107.61  3.000
 0T7  H3   C1   C2   111.52  3.000
 0T7  H2   C1   C2   111.29  3.000
 0T7  H1   C1   C2   111.16  3.000
 0T7  H5   C2   H4   106.06  3.000
 0T7  H5   C2   C3   110.63  3.000
 0T7  H4   C2   C3   108.45  3.000
 0T7  H5   C2   C1   109.73  3.000
 0T7  H4   C2   C1   109.94  3.000
 0T7  C3   C2   C1   111.85  3.000
 0T7  H7   C3   H6   105.49  3.000
 0T7  H7   C3   C4   106.03  3.000
 0T7  H6   C3   C4   111.64  3.000
 0T7  H7   C3   C2   108.88  3.000
 0T7  H6   C3   C2   110.99  3.000
 0T7  C4   C3   C2   113.35  3.000
 0T7  N2   C4   N1   110.31  3.000
 0T7  N1   C4   C3   122.01  3.000
 0T7  N2   C4   C3   127.59  3.000
 0T7  C5   N1   C4   108.15  3.000
 0T7  C25  C5   C6   129.85  3.000
 0T7  C25  C5   N1   121.16  3.000
 0T7  C6   C5   N1   108.99  3.000
 0T7  C13  C6   N2   119.40  3.000
 0T7  C13  C6   C5   134.90  3.000
 0T7  N2   C6   C5   105.68  3.000
 0T7  C7   N2   C6   119.63  3.000
 0T7  C6   N2   C4   106.86  3.000
 0T7  C7   N2   C4   133.51  3.000
 0T7  C12  C7   C8   118.88  3.000
 0T7  C12  C7   N2   116.26  3.000
 0T7  C8   C7   N2   124.85  3.000
 0T7  H8   C8   C9   117.10  3.000
 0T7  H8   C8   C7   121.66  3.000
 0T7  C9   C8   C7   121.24  3.000
 0T7  H9   C9   C10  122.00  3.000
 0T7  H9   C9   C8   117.93  3.000
 0T7  C10  C9   C8   120.08  3.000
 0T7  O1   C10  C11  116.60  3.000
 0T7  C11  C10  C9   119.14  3.000
 0T7  O1   C10  C9   124.26  3.000
 0T7  H10  C11  C12  118.23  3.000
 0T7  H10  C11  C10  120.43  3.000
 0T7  C12  C11  C10  121.34  3.000
 0T7  N3   C12  C11  116.98  3.000
 0T7  N3   C12  C7   123.73  3.000
 0T7  C11  C12  C7   119.29  3.000
 0T7  C13  N3   C12  118.90  3.000
 0T7  C14  C13  N3   118.50  3.000
 0T7  C14  C13  C6   119.47  3.000
 0T7  N3   C13  C6   122.03  3.000
 0T7  H13  C14  H12  108.51  3.000
 0T7  H13  C14  H11  107.27  3.000
 0T7  H12  C14  H11  108.36  3.000
 0T7  H13  C14  C13  111.43  3.000
 0T7  H12  C14  C13  110.00  3.000
 0T7  H11  C14  C13  111.15  3.000
 0T7  C15  O1   C10  118.84  3.000
 0T7  H15  C15  H14  107.27  3.000
 0T7  H15  C15  C16  109.26  3.000
 0T7  H14  C15  C16  107.90  3.000
 0T7  H15  C15  O1   111.64  3.000
 0T7  H14  C15  O1   111.08  3.000
 0T7  C16  C15  O1   109.59  3.000
 0T7  N4   C16  C17  123.05  3.000
 0T7  N4   C16  C15  114.84  3.000
 0T7  C17  C16  C15  122.06  3.000
 0T7  H16  C17  C18  120.51  3.000
 0T7  H16  C17  C16  120.85  3.000
 0T7  C18  C17  C16  118.64  3.000
 0T7  H17  C18  C19  119.77  3.000
 0T7  H17  C18  C17  120.37  3.000
 0T7  C19  C18  C17  119.86  3.000
 0T7  C24  C19  C20  119.50  3.000
 0T7  C24  C19  C18  117.08  3.000
 0T7  C20  C19  C18  123.42  3.000
 0T7  H18  C20  C21  120.29  3.000
 0T7  H18  C20  C19  119.34  3.000
 0T7  C21  C20  C19  120.37  3.000
 0T7  H19  C21  C22  119.60  3.000
 0T7  H19  C21  C20  120.21  3.000
 0T7  C22  C21  C20  120.19  3.000
 0T7  H20  C22  C23  119.94  3.000
 0T7  H20  C22  C21  119.39  3.000
 0T7  C23  C22  C21  120.66  3.000
 0T7  H21  C23  C24  118.55  3.000
 0T7  H21  C23  C22  121.17  3.000
 0T7  C24  C23  C22  120.28  3.000
 0T7  N4   C24  C23  118.70  3.000
 0T7  N4   C24  C19  122.30  3.000
 0T7  C23  C24  C19  119.00  3.000
 0T7  C24  N4   C16  119.06  3.000
 0T7  H24  C25  H23  107.86  3.000
 0T7  H24  C25  H22  107.90  3.000
 0T7  H23  C25  H22  107.11  3.000
 0T7  H24  C25  C5   109.49  3.000
 0T7  H23  C25  C5   112.22  3.000
 0T7  H22  C25  C5   112.08  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
 0T7  CONST_01  C8   C7   N2   C4      0.00   0.0  0
 0T7  CONST_02  C12  C7   N2   C4    180.00   0.0  0
 0T7  CONST_03  C13  C6   N2   C4    180.00   0.0  0
 0T7  CONST_04  C5   C6   N2   C4      0.00   0.0  0
 0T7  CONST_05  C6   C5   N1   C4      0.00   0.0  0
 0T7  CONST_06  C7   N2   C4   N1    180.00   0.0  0
 0T7  CONST_07  C6   N2   C4   N1      0.00   0.0  0
 0T7  CONST_08  N2   C6   C5   N1      0.00   0.0  0
 0T7  CONST_09  C13  C6   C5   N1    180.00   0.0  0
 0T7  CONST_10  N2   C4   N1   C5      0.00   0.0  0
 0T7  CONST_11  C7   N2   C6   C5    180.00   0.0  0
 0T7  CONST_12  N3   C13  C6   C5    180.00   0.0  0
 0T7  CONST_13  C8   C7   N2   C6    180.00   0.0  0
 0T7  CONST_14  C12  C7   N2   C6      0.00   0.0  0
 0T7  CONST_15  C12  N3   C13  C6      0.00   0.0  0
 0T7  CONST_16  C9   C8   C7   N2    180.00   0.0  0
 0T7  CONST_17  C11  C12  C7   N2    180.00   0.0  0
 0T7  CONST_18  N3   C12  C7   N2      0.00   0.0  0
 0T7  CONST_19  N3   C13  C6   N2      0.00   0.0  0
 0T7  CONST_20  C10  C9   C8   C7      0.00   0.0  0
 0T7  CONST_21  C10  C11  C12  C7      0.00   0.0  0
 0T7  CONST_22  C13  N3   C12  C7      0.00   0.0  0
 0T7  CONST_23  C13  C6   N2   C7      0.00   0.0  0
 0T7  CONST_24  C11  C10  C9   C8      0.00   0.0  0
 0T7  CONST_25  C11  C12  C7   C8      0.00   0.0  0
 0T7  CONST_26  N3   C12  C7   C8    180.00   0.0  0
 0T7  CONST_27  C12  C11  C10  C9      0.00   0.0  0
 0T7  CONST_28  C12  C7   C8   C9      0.00   0.0  0
 0T7  CONST_29  N3   C12  C11  C10   180.00   0.0  0
 0T7  CONST_30  C13  N3   C12  C11   180.00   0.0  0
 0T7  CONST_31  C19  C18  C17  C16     0.00   0.0  0
 0T7  CONST_32  C19  C24  N4   C16     0.00   0.0  0
 0T7  CONST_33  C23  C24  N4   C16   180.00   0.0  0
 0T7  CONST_34  C20  C19  C18  C17   180.00   0.0  0
 0T7  CONST_35  C24  C19  C18  C17     0.00   0.0  0
 0T7  CONST_36  C24  N4   C16  C17     0.00   0.0  0
 0T7  CONST_37  C21  C20  C19  C18   180.00   0.0  0
 0T7  CONST_38  C23  C24  C19  C18   180.00   0.0  0
 0T7  CONST_39  N4   C24  C19  C18     0.00   0.0  0
 0T7  CONST_40  N4   C16  C17  C18     0.00   0.0  0
 0T7  CONST_41  C22  C21  C20  C19     0.00   0.0  0
 0T7  CONST_42  C22  C23  C24  C19     0.00   0.0  0
 0T7  CONST_43  C23  C22  C21  C20     0.00   0.0  0
 0T7  CONST_44  C23  C24  C19  C20     0.00   0.0  0
 0T7  CONST_45  N4   C24  C19  C20   180.00   0.0  0
 0T7  CONST_46  C24  C19  C20  C21     0.00   0.0  0
 0T7  CONST_47  C24  C23  C22  C21     0.00   0.0  0
 0T7  CONST_48  N4   C24  C23  C22   180.00   0.0  0
 0T7  CONST_49  C7   N2   C4   C3      0.00   0.0  0
 0T7  CONST_50  C6   N2   C4   C3    180.00   0.0  0
 0T7  CONST_51  C5   N1   C4   C3    180.00   0.0  0
 0T7  CONST_52  C25  C5   N1   C4    180.00   0.0  0
 0T7  CONST_53  C14  C13  C6   C5      0.00   0.0  0
 0T7  CONST_54  C14  C13  C6   N2    180.00   0.0  0
 0T7  CONST_55  C25  C5   C6   N2    180.00   0.0  0
 0T7  CONST_56  O1   C10  C9   C8    180.00   0.0  0
 0T7  CONST_57  O1   C10  C11  C12   180.00   0.0  0
 0T7  CONST_58  C14  C13  N3   C12   180.00   0.0  0
 0T7  CONST_59  C25  C5   C6   C13     0.00   0.0  0
 0T7  CONST_60  C18  C17  C16  C15   180.00   0.0  0
 0T7  CONST_61  C24  N4   C16  C15   180.00   0.0  0
 0T7  CONST_62  H8   C8   C7   N2      0.00   0.0  0
 0T7  CONST_63  H9   C9   C8   C7    180.00   0.0  0
 0T7  CONST_64  H10  C11  C12  C7    180.00   0.0  0
 0T7  CONST_65  H17  C18  C17  C16   180.00   0.0  0
 0T7  CONST_66  H18  C20  C19  C18     0.00   0.0  0
 0T7  CONST_67  H19  C21  C20  C19   180.00   0.0  0
 0T7  CONST_68  H16  C17  C18  C19   180.00   0.0  0
 0T7  CONST_69  H21  C23  C24  C19   180.00   0.0  0
 0T7  CONST_70  H20  C22  C21  C20   180.00   0.0  0
 0T7  Var_01    N2   C4   C3   C2     74.55  30.0  2
 0T7  Var_02    C16  C15  O1   C10  -168.54  30.0  3
 0T7  Var_03    C17  C16  C15  O1     15.96  30.0  2
 0T7  Var_04    H22  C25  C5   N1    119.68  30.0  2
 0T7  Var_05    H11  C14  C13  C6     62.15  30.0  2
 0T7  Var_06    C4   C3   C2   C1   -179.90  30.0  3
 0T7  Var_07    H1   C1   C2   C3   -178.11  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
 0T7  plan-1  C15  0.020
 0T7  plan-1  C16  0.020
 0T7  plan-1  C17  0.020
 0T7  plan-1  C18  0.020
 0T7  plan-1  C19  0.020
 0T7  plan-1  C20  0.020
 0T7  plan-1  C21  0.020
 0T7  plan-1  C22  0.020
 0T7  plan-1  C23  0.020
 0T7  plan-1  C24  0.020
 0T7  plan-1  N4   0.020
 0T7  plan-1  H16  0.020
 0T7  plan-1  H17  0.020
 0T7  plan-1  H18  0.020
 0T7  plan-1  H19  0.020
 0T7  plan-1  H20  0.020
 0T7  plan-1  H21  0.020
 0T7  plan-2  C3   0.020
 0T7  plan-2  C4   0.020
 0T7  plan-2  N1   0.020
 0T7  plan-2  C5   0.020
 0T7  plan-2  C6   0.020
 0T7  plan-2  N2   0.020
 0T7  plan-2  C7   0.020
 0T7  plan-2  C8   0.020
 0T7  plan-2  C9   0.020
 0T7  plan-2  C10  0.020
 0T7  plan-2  C11  0.020
 0T7  plan-2  C12  0.020
 0T7  plan-2  N3   0.020
 0T7  plan-2  C13  0.020
 0T7  plan-2  C14  0.020
 0T7  plan-2  O1   0.020
 0T7  plan-2  C25  0.020
 0T7  plan-2  H8   0.020
 0T7  plan-2  H9   0.020
 0T7  plan-2  H10  0.020

