# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 08:41:23 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)\C=C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4
#
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
 Y80  Y80  4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one  ligand  49  29  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Y80
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
 Y80  O3   O  O     0  -0.441  -2.0662   2.6022  -1.5931
 Y80  C1   C  C     0   0.532  -2.4950   1.5388  -1.2002
 Y80  N2   N  NH1   0  -0.725  -3.6112   1.4201  -0.4331
 Y80  C4   C  CR6   0   0.343  -4.2053   0.1978  -0.1232
 Y80  C5   C  CR16  0  -0.329  -5.5486   0.1207   0.2222
 Y80  C6   C  CR16  0  -0.255  -6.1105  -1.1080   0.5320
 Y80  C7   C  CR16  0  -0.272  -5.3421  -2.2628   0.4762
 Y80  C8   C  CR16  0  -0.295  -4.0007  -2.1925   0.1256
 Y80  C3   C  CR6   0   0.313  -3.4236  -0.9617  -0.1545
 Y80  N1   N  NT    0  -0.554  -2.0685  -0.7617  -0.4943
 Y80  C2   C  CH2   0  -0.476  -1.8843   0.2013  -1.5609
 Y80  C9   C  C     0   0.472  -1.0532  -1.2879   0.2566
 Y80  O1   O  O     0  -0.445  -1.2370  -2.2141   1.0242
 Y80  C10  C  C     0  -0.058   0.2958  -0.6428   0.1384
 Y80  C19  C  CR6   0   0.014   0.3521   0.8123   0.3957
 Y80  C24  C  CR16  0  -0.296  -0.3840   1.3583   1.4468
 Y80  C23  C  CR16  0  -0.233  -0.3644   2.7244   1.6897
 Y80  C22  C  CR16  0  -0.258   0.3839   3.5643   0.8787
 Y80  C21  C  CR16  0  -0.230   1.1094   3.0317  -0.1799
 Y80  C20  C  CR16  0  -0.268   1.0908   1.6690  -0.4214
 Y80  C11  C  C1    0  -0.267   1.3388  -1.4524  -0.1036
 Y80  C12  C  CR6   0   0.063   2.7671  -1.1382  -0.1011
 Y80  C17  C  CR16  0  -0.272   3.3493  -0.2038   0.7650
 Y80  C16  C  CR16  0  -0.326   4.7074   0.0301   0.7530
 Y80  C15  C  CR6   0   0.377   5.5388  -0.6631  -0.1341
 Y80  O2   O  O2    0  -0.466   6.8461  -0.3608  -0.0820
 Y80  C18  C  CH3   0  -0.438   7.7376  -1.0498  -0.9377
 Y80  C14  C  CR16  0  -0.372   4.9814  -1.6114  -0.9882
 Y80  C13  C  CR16  0  -0.287   3.6139  -1.8453  -0.9521
 Y80  H1   H  HNH1  0   0.412  -4.1270   2.2659  -0.2311
 Y80  H2   H  HCR6  0   0.275  -6.1490   1.0214   0.2520
 Y80  H3   H  HCR6  0   0.263  -7.1561  -1.1608   0.8043
 Y80  H4   H  HCR6  0   0.260  -5.7854  -3.2238   0.6985
 Y80  H5   H  HCR6  0   0.270  -3.4101  -3.0938   0.0668
 Y80  H6   H  HCH2  0   0.315  -2.3853  -0.1690  -2.4626
 Y80  H7   H  HCH2  0   0.313  -0.8364   0.3213  -1.8149
 Y80  H8   H  HCR6  0   0.253  -0.9658   0.7126   2.0944
 Y80  H9   H  HCR6  0   0.257  -0.9353   3.1308   2.5145
 Y80  H10  H  HCR6  0   0.256   0.3981   4.6302   1.0663
 Y80  H11  H  HCR6  0   0.255   1.6861   3.6823  -0.8244
 Y80  H12  H  HCR6  0   0.258   1.6462   1.2647  -1.2587
 Y80  H13  H  H     0   0.267   1.1108  -2.4873  -0.3417
 Y80  H14  H  HCR6  0   0.264   2.7353   0.3337   1.4744
 Y80  H15  H  HCR6  0   0.265   5.1428   0.7479   1.4372
 Y80  H16  H  HCH3  0   0.231   7.7412  -2.1250  -0.7424
 Y80  H17  H  HCH3  0   0.231   7.5029  -0.8829  -1.9919
 Y80  H18  H  HCH3  0   0.262   8.7291  -0.6539  -0.7328
 Y80  H19  H  HCR6  0   0.281   5.5902  -2.1791  -1.6780
 Y80  H20  H  HCR6  0   0.260   3.1980  -2.5960  -1.6137

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
 Y80  C18  O2   single    1.415  0.020  1.415
 Y80  O2   C15  single    1.343  0.020  1.343
 Y80  C16  C15  aromatic  1.399  0.020  1.399
 Y80  C16  C17  aromatic  1.378  0.020  1.378
 Y80  C15  C14  aromatic  1.393  0.020  1.393
 Y80  C17  C12  aromatic  1.401  0.020  1.401
 Y80  C14  C13  aromatic  1.388  0.020  1.388
 Y80  C6   C5   aromatic  1.386  0.020  1.386
 Y80  C6   C7   aromatic  1.388  0.020  1.388
 Y80  C5   C4   aromatic  1.389  0.020  1.389
 Y80  C12  C13  aromatic  1.393  0.020  1.393
 Y80  C12  C11  single    1.462  0.020  1.462
 Y80  C7   C8   aromatic  1.388  0.020  1.388
 Y80  C4   N2   single    1.394  0.020  1.394
 Y80  C4   C3   aromatic  1.399  0.020  1.399
 Y80  C11  C10  double    1.342  0.020  1.342
 Y80  C8   C3   aromatic  1.388  0.020  1.388
 Y80  N2   C1   single    1.360  0.020  1.360
 Y80  C3   N1   single    1.411  0.020  1.411
 Y80  C24  C23  aromatic  1.388  0.020  1.388
 Y80  C24  C19  aromatic  1.395  0.020  1.395
 Y80  C10  C19  single    1.479  0.020  1.479
 Y80  C10  C9   single    1.500  0.020  1.500
 Y80  C23  C22  aromatic  1.387  0.020  1.387
 Y80  C1   O3   double    1.212  0.020  1.212
 Y80  C1   C2   single    1.514  0.020  1.514
 Y80  C19  C20  aromatic  1.395  0.020  1.395
 Y80  N1   C9   single    1.368  0.020  1.368
 Y80  N1   C2   single    1.449  0.020  1.449
 Y80  C9   O1   double    1.217  0.020  1.217
 Y80  C22  C21  aromatic  1.390  0.020  1.390
 Y80  C20  C21  aromatic  1.384  0.020  1.384
 Y80  N2   H1   single    0.860  0.020  1.020
 Y80  C5   H2   single    0.930  0.020  1.080
 Y80  C6   H3   single    0.930  0.020  1.080
 Y80  C7   H4   single    0.930  0.020  1.080
 Y80  C8   H5   single    0.930  0.020  1.080
 Y80  C2   H6   single    0.970  0.020  1.090
 Y80  C2   H7   single    0.970  0.020  1.090
 Y80  C24  H8   single    0.930  0.020  1.080
 Y80  C23  H9   single    0.930  0.020  1.080
 Y80  C22  H10  single    0.930  0.020  1.080
 Y80  C21  H11  single    0.930  0.020  1.080
 Y80  C20  H12  single    0.930  0.020  1.080
 Y80  C11  H13  single    0.930  0.020  1.080
 Y80  C17  H14  single    0.930  0.020  1.080
 Y80  C16  H15  single    0.930  0.020  1.080
 Y80  C18  H16  single    0.970  0.020  1.090
 Y80  C18  H17  single    0.970  0.020  1.090
 Y80  C18  H18  single    0.970  0.020  1.090
 Y80  C14  H19  single    0.930  0.020  1.080
 Y80  C13  H20  single    0.930  0.020  1.080

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
 Y80  C2   C1   N2   112.86  3.000
 Y80  C2   C1   O3   123.72  3.000
 Y80  N2   C1   O3   123.37  3.000
 Y80  H1   N2   C4   118.15  3.000
 Y80  H1   N2   C1   117.29  3.000
 Y80  C4   N2   C1   123.50  3.000
 Y80  C3   C4   C5   120.00  3.000
 Y80  C3   C4   N2   118.93  3.000
 Y80  C5   C4   N2   121.07  3.000
 Y80  H2   C5   C6   120.42  3.000
 Y80  H2   C5   C4   119.79  3.000
 Y80  C6   C5   C4   119.79  3.000
 Y80  H3   C6   C7   120.30  3.000
 Y80  H3   C6   C5   119.43  3.000
 Y80  C7   C6   C5   120.26  3.000
 Y80  H4   C7   C8   119.54  3.000
 Y80  H4   C7   C6   120.27  3.000
 Y80  C8   C7   C6   120.19  3.000
 Y80  H5   C8   C3   120.14  3.000
 Y80  H5   C8   C7   120.01  3.000
 Y80  C3   C8   C7   119.84  3.000
 Y80  N1   C3   C8   124.99  3.000
 Y80  N1   C3   C4   115.12  3.000
 Y80  C8   C3   C4   119.89  3.000
 Y80  C9   N1   C2   124.43  3.000
 Y80  C2   N1   C3   113.17  3.000
 Y80  C9   N1   C3   121.73  3.000
 Y80  H7   C2   H6   106.63  3.000
 Y80  H7   C2   N1   111.63  3.000
 Y80  H6   C2   N1   108.85  3.000
 Y80  H7   C2   C1   110.35  3.000
 Y80  H6   C2   C1   108.07  3.000
 Y80  N1   C2   C1   111.13  3.000
 Y80  C10  C9   O1   120.86  3.000
 Y80  O1   C9   N1   121.79  3.000
 Y80  C10  C9   N1   117.30  3.000
 Y80  C11  C10  C19  126.53  3.000
 Y80  C19  C10  C9   116.34  3.000
 Y80  C11  C10  C9   116.97  3.000
 Y80  C20  C19  C24  118.71  3.000
 Y80  C20  C19  C10  121.49  3.000
 Y80  C24  C19  C10  119.76  3.000
 Y80  H8   C24  C23  119.30  3.000
 Y80  H8   C24  C19  120.03  3.000
 Y80  C23  C24  C19  120.66  3.000
 Y80  H9   C23  C22  120.19  3.000
 Y80  H9   C23  C24  119.71  3.000
 Y80  C22  C23  C24  120.10  3.000
 Y80  H10  C22  C21  120.18  3.000
 Y80  H10  C22  C23  120.15  3.000
 Y80  C21  C22  C23  119.68  3.000
 Y80  H11  C21  C20  119.68  3.000
 Y80  H11  C21  C22  120.10  3.000
 Y80  C20  C21  C22  120.22  3.000
 Y80  H12  C20  C21  119.71  3.000
 Y80  H12  C20  C19  119.67  3.000
 Y80  C21  C20  C19  120.62  3.000
 Y80  H13  C11  C12  114.21  3.000
 Y80  H13  C11  C10  116.82  3.000
 Y80  C12  C11  C10  128.97  3.000
 Y80  C13  C12  C17  117.62  3.000
 Y80  C13  C12  C11  118.91  3.000
 Y80  C17  C12  C11  123.39  3.000
 Y80  H14  C17  C16  118.75  3.000
 Y80  H14  C17  C12  120.08  3.000
 Y80  C16  C17  C12  121.16  3.000
 Y80  H15  C16  C15  119.34  3.000
 Y80  H15  C16  C17  120.20  3.000
 Y80  C15  C16  C17  120.46  3.000
 Y80  C14  C15  O2   124.52  3.000
 Y80  C14  C15  C16  119.22  3.000
 Y80  O2   C15  C16  116.25  3.000
 Y80  C18  O2   C15  118.71  3.000
 Y80  H18  C18  H17  108.79  3.000
 Y80  H18  C18  H16  108.76  3.000
 Y80  H17  C18  H16  108.86  3.000
 Y80  H18  C18  O2   106.47  3.000
 Y80  H17  C18  O2   111.95  3.000
 Y80  H16  C18  O2   111.91  3.000
 Y80  H19  C14  C13  118.88  3.000
 Y80  H19  C14  C15  121.57  3.000
 Y80  C13  C14  C15  119.55  3.000
 Y80  H20  C13  C14  118.62  3.000
 Y80  H20  C13  C12  119.42  3.000
 Y80  C14  C13  C12  121.95  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
 Y80  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 Y80  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 Y80  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 Y80  CONST_04  C8   C3   C4   C5      0.00   0.0  0
 Y80  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 Y80  CONST_06  C3   C8   C7   C6      0.00   0.0  0
 Y80  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 Y80  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 Y80  CONST_09  C21  C22  C23  C24     0.00   0.0  0
 Y80  CONST_10  C21  C20  C19  C24     0.00   0.0  0
 Y80  CONST_11  C20  C19  C24  C23     0.00   0.0  0
 Y80  CONST_12  C20  C21  C22  C23     0.00   0.0  0
 Y80  CONST_13  C15  C16  C17  C12     0.00   0.0  0
 Y80  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 Y80  CONST_15  C14  C15  C16  C17     0.00   0.0  0
 Y80  CONST_16  C14  C13  C12  C17     0.00   0.0  0
 Y80  CONST_17  C13  C14  C15  C16     0.00   0.0  0
 Y80  CONST_18  C13  C12  C17  C16     0.00   0.0  0
 Y80  CONST_19  C2   C1   N2   C4      0.00   0.0  0
 Y80  CONST_20  C23  C24  C19  C10   180.00   0.0  0
 Y80  CONST_21  C21  C20  C19  C10   180.00   0.0  0
 Y80  CONST_22  C16  C17  C12  C11   180.00   0.0  0
 Y80  CONST_23  C14  C13  C12  C11   180.00   0.0  0
 Y80  CONST_24  O2   C15  C16  C17   180.00   0.0  0
 Y80  CONST_25  C13  C14  C15  O2    180.00   0.0  0
 Y80  CONST_26  C4   N2   C1   O3    180.00   0.0  0
 Y80  CONST_27  H2   C5   C4   N2      0.00   0.0  0
 Y80  CONST_28  H3   C6   C5   C4    180.00   0.0  0
 Y80  CONST_29  H5   C8   C3   C4    180.00   0.0  0
 Y80  CONST_30  H4   C7   C6   C5    180.00   0.0  0
 Y80  CONST_31  H9   C23  C24  C19   180.00   0.0  0
 Y80  CONST_32  H11  C21  C20  C19   180.00   0.0  0
 Y80  CONST_33  H10  C22  C23  C24   180.00   0.0  0
 Y80  CONST_34  H12  C20  C19  C24   180.00   0.0  0
 Y80  CONST_35  H8   C24  C23  C22   180.00   0.0  0
 Y80  CONST_36  H15  C16  C17  C12   180.00   0.0  0
 Y80  CONST_37  H19  C14  C13  C12   180.00   0.0  0
 Y80  CONST_38  H20  C13  C12  C17   180.00   0.0  0
 Y80  CONST_39  H14  C17  C16  C15   180.00   0.0  0
 Y80  CONST_40  H1   N2   C1   C2    180.00   0.0  0
 Y80  CONST_43  C10  C9   N1   C2      0.00   0.0  0
 Y80  CONST_44  O1   C9   N1   C2    180.00   0.0  0
 Y80  CONST_45  C12  C11  C10  C19     0.00   0.0  0
 Y80  CONST_46  C12  C11  C10  C9    180.00   0.0  0
 Y80  CONST_47  H13  C11  C10  C19   180.00   0.0  0
 Y80  Var_01    C5   C4   N2   C1   -156.34  30.0  1
 Y80  Var_02    C3   N1   C2   C1     57.45  30.0  1
 Y80  Var_03    N1   C2   C1   N2    -33.36  30.0  1
 Y80  Var_04    C2   N1   C3   C4    -40.76  30.0  1
 Y80  Var_05    C19  C10  C9   N1     54.87  30.0  2
 Y80  Var_06    C24  C19  C10  C9     41.13  30.0  2
 Y80  Var_07    C17  C12  C11  C10    34.19  30.0  2
 Y80  Var_08    C14  C15  O2   C18    -0.56  30.0  2
 Y80  Var_09    H16  C18  O2   C15   -61.31  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
 Y80  plan-1  C10  0.020
 Y80  plan-1  C19  0.020
 Y80  plan-1  C24  0.020
 Y80  plan-1  C23  0.020
 Y80  plan-1  C22  0.020
 Y80  plan-1  C21  0.020
 Y80  plan-1  C20  0.020
 Y80  plan-1  H8   0.020
 Y80  plan-1  H9   0.020
 Y80  plan-1  H10  0.020
 Y80  plan-1  H11  0.020
 Y80  plan-1  H12  0.020
 Y80  plan-2  C11  0.020
 Y80  plan-2  C12  0.020
 Y80  plan-2  C17  0.020
 Y80  plan-2  C16  0.020
 Y80  plan-2  C15  0.020
 Y80  plan-2  O2   0.020
 Y80  plan-2  C14  0.020
 Y80  plan-2  C13  0.020
 Y80  plan-2  H14  0.020
 Y80  plan-2  H15  0.020
 Y80  plan-2  H19  0.020
 Y80  plan-2  H20  0.020
 Y80  plan-3  N2   0.020
 Y80  plan-3  C4   0.020
 Y80  plan-3  C5   0.020
 Y80  plan-3  C6   0.020
 Y80  plan-3  C7   0.020
 Y80  plan-3  C8   0.020
 Y80  plan-3  C3   0.020
 Y80  plan-3  N1   0.020
 Y80  plan-3  H2   0.020
 Y80  plan-3  H3   0.020
 Y80  plan-3  H4   0.020
 Y80  plan-3  H5   0.020
 Y80  plan-4  C3   0.020
 Y80  plan-4  N1   0.020
 Y80  plan-4  C2   0.020
 Y80  plan-4  C9   0.020
 Y80  plan-4  O1   0.020
 Y80  plan-4  C10  0.020
 Y80  plan-5  O3   0.020
 Y80  plan-5  C1   0.020
 Y80  plan-5  N2   0.020
 Y80  plan-5  C4   0.020
 Y80  plan-5  C2   0.020
 Y80  plan-5  H1   0.020
 Y80  plan-6  C9   0.020
 Y80  plan-6  C10  0.020
 Y80  plan-6  C19  0.020
 Y80  plan-6  C11  0.020
 Y80  plan-6  C12  0.020
 Y80  plan-6  H13  0.020

