# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:22:46 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-methyl-3,4-dihydroquinoxalin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)CNc2ccccc12
#
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
 5QX  5QX  1-methyl-3,4-dihydroquinoxalin-2-one  ligand  22  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5QX
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
 5QX  O    O  O     0  -0.475  -3.1747  -0.0730  -0.1222
 5QX  C    C  C     0   0.522  -1.9840   0.1828  -0.0965
 5QX  CA   C  CH2   0  -0.420  -1.4723   1.5877  -0.3186
 5QX  N    N  NH1   0  -0.666  -0.2679   1.8097   0.4450
 5QX  CAJ  C  CR6   0   0.293   0.7338   0.8864   0.2212
 5QX  CAE  C  CR16  0  -0.355   2.0860   1.2099   0.2227
 5QX  CAC  C  CR16  0  -0.263   3.0471   0.2275   0.0258
 5QX  CAD  C  CR16  0  -0.278   2.6614  -1.0850  -0.1960
 5QX  CAF  C  CR16  0  -0.333   1.3116  -1.4190  -0.2008
 5QX  CAK  C  CR6   0   0.336   0.3443  -0.4469   0.0172
 5QX  NAL  N  NT    0  -0.555  -1.0257  -0.7631   0.0943
 5QX  CAA  C  CH3   0  -0.554  -1.4141  -2.1468   0.2966
 5QX  H1   H  HCH2  0   0.257  -1.3306   1.7296  -1.4012
 5QX  H2   H  HCH2  0   0.281  -2.2443   2.2834   0.0039
 5QX  H3   H  HNH1  0   0.389   0.0406   2.7702   0.4384
 5QX  H4   H  HCR6  0   0.261   2.3818   2.2390   0.3887
 5QX  H5   H  HCR6  0   0.253   4.0955   0.4956   0.0349
 5QX  H6   H  HCR6  0   0.252   3.4017  -1.8556  -0.3631
 5QX  H7   H  HCR6  0   0.275   1.0247  -2.4472  -0.3739
 5QX  H8   H  HCH3  0   0.273  -2.4542  -2.1921   0.5999
 5QX  H9   H  HCH3  0   0.252  -1.2935  -2.7379  -0.6124
 5QX  H10  H  HCH3  0   0.256  -0.8027  -2.5868   1.0824

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
 5QX  O    C    double    1.218  0.020  1.218
 5QX  C    CA   single    1.512  0.020  1.512
 5QX  C    NAL  single    1.360  0.020  1.360
 5QX  CAA  NAL  single    1.451  0.020  1.451
 5QX  CA   N    single    1.443  0.020  1.443
 5QX  NAL  CAK  single    1.408  0.020  1.408
 5QX  CAK  CAF  aromatic  1.389  0.020  1.389
 5QX  CAK  CAJ  aromatic  1.404  0.020  1.404
 5QX  N    CAJ  single    1.381  0.020  1.381
 5QX  CAF  CAD  aromatic  1.391  0.020  1.391
 5QX  CAJ  CAE  aromatic  1.390  0.020  1.390
 5QX  CAD  CAC  aromatic  1.386  0.020  1.386
 5QX  CAE  CAC  aromatic  1.388  0.020  1.388
 5QX  CA   H1   single    0.970  0.020  1.090
 5QX  CA   H2   single    0.970  0.020  1.090
 5QX  N    H3   single    0.890  0.020  1.040
 5QX  CAE  H4   single    0.930  0.020  1.080
 5QX  CAC  H5   single    0.930  0.020  1.080
 5QX  CAD  H6   single    0.930  0.020  1.080
 5QX  CAF  H7   single    0.930  0.020  1.080
 5QX  CAA  H8   single    0.970  0.020  1.090
 5QX  CAA  H9   single    0.970  0.020  1.090
 5QX  CAA  H10  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
 5QX  NAL  C    CA   115.37  3.000
 5QX  NAL  C    O    123.07  3.000
 5QX  CA   C    O    121.53  3.000
 5QX  H2   CA   H1   107.48  3.000
 5QX  H2   CA   N    109.69  3.000
 5QX  H1   CA   N    113.14  3.000
 5QX  H2   CA   C    108.09  3.000
 5QX  H1   CA   C    107.93  3.000
 5QX  N    CA   C    110.35  3.000
 5QX  H3   N    CAJ  114.44  3.000
 5QX  H3   N    CA   113.47  3.000
 5QX  CAJ  N    CA   114.64  3.000
 5QX  CAK  CAJ  CAE  119.40  3.000
 5QX  CAE  CAJ  N    123.36  3.000
 5QX  CAK  CAJ  N    117.22  3.000
 5QX  H4   CAE  CAC  120.32  3.000
 5QX  H4   CAE  CAJ  119.12  3.000
 5QX  CAC  CAE  CAJ  120.57  3.000
 5QX  H5   CAC  CAD  120.37  3.000
 5QX  H5   CAC  CAE  119.62  3.000
 5QX  CAD  CAC  CAE  120.01  3.000
 5QX  H6   CAD  CAF  119.52  3.000
 5QX  H6   CAD  CAC  120.60  3.000
 5QX  CAF  CAD  CAC  119.88  3.000
 5QX  H7   CAF  CAK  120.39  3.000
 5QX  H7   CAF  CAD  119.10  3.000
 5QX  CAK  CAF  CAD  120.50  3.000
 5QX  NAL  CAK  CAF  121.95  3.000
 5QX  CAF  CAK  CAJ  119.63  3.000
 5QX  NAL  CAK  CAJ  118.37  3.000
 5QX  CAA  NAL  CAK  118.82  3.000
 5QX  CAK  NAL  C    121.45  3.000
 5QX  CAA  NAL  C    119.61  3.000
 5QX  H10  CAA  H9   108.69  3.000
 5QX  H10  CAA  H8   108.66  3.000
 5QX  H9   CAA  H8   108.45  3.000
 5QX  H10  CAA  NAL  109.61  3.000
 5QX  H9   CAA  NAL  111.77  3.000
 5QX  H8   CAA  NAL  109.61  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
 5QX  CONST_01  CAD  CAF  CAK  CAJ     0.00   0.0  0
 5QX  CONST_02  CAD  CAC  CAE  CAJ     0.00   0.0  0
 5QX  CONST_03  CAF  CAK  CAJ  CAE     0.00   0.0  0
 5QX  CONST_04  CAF  CAD  CAC  CAE     0.00   0.0  0
 5QX  CONST_05  CAK  CAF  CAD  CAC     0.00   0.0  0
 5QX  CONST_06  CAK  CAJ  CAE  CAC     0.00   0.0  0
 5QX  CONST_07  CAK  NAL  C    CA      0.00   0.0  0
 5QX  CONST_08  CAK  NAL  C    O     180.00   0.0  0
 5QX  CONST_09  CAA  NAL  C    CA    180.00   0.0  0
 5QX  CONST_10  H4   CAE  CAJ  N       0.00   0.0  0
 5QX  CONST_11  H7   CAF  CAK  CAJ   180.00   0.0  0
 5QX  CONST_12  H5   CAC  CAE  CAJ   180.00   0.0  0
 5QX  CONST_13  H6   CAD  CAC  CAE   180.00   0.0  0
 5QX  CONST_14  CAA  NAL  C    O       0.00   0.0  0
 5QX  Var_01    CAJ  N    CA   C      54.32  30.0  1
 5QX  Var_02    CAF  CAK  NAL  C    -159.88  30.0  1
 5QX  Var_03    CAK  CAJ  N    CA    -37.05  30.0  1
 5QX  Var_04    NAL  C    CA   N     -33.77  30.0  1
 5QX  Var_05    H8   CAA  NAL  C     -19.22  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
 5QX  plan-1  O    0.020
 5QX  plan-1  C    0.020
 5QX  plan-1  CA   0.020
 5QX  plan-1  CAK  0.020
 5QX  plan-1  NAL  0.020
 5QX  plan-1  CAA  0.020
 5QX  plan-2  N    0.020
 5QX  plan-2  CAJ  0.020
 5QX  plan-2  CAE  0.020
 5QX  plan-2  CAC  0.020
 5QX  plan-2  CAD  0.020
 5QX  plan-2  CAF  0.020
 5QX  plan-2  CAK  0.020
 5QX  plan-2  NAL  0.020
 5QX  plan-2  H4   0.020
 5QX  plan-2  H5   0.020
 5QX  plan-2  H6   0.020
 5QX  plan-2  H7   0.020

