# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:58:33 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 6-bromo-3,4-dihydroquinoxalin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2NC(=O)CNc2c1
#
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
 4YO  4YO  6-bromo-3,4-dihydroquinoxalin-2(1H)-one  ligand  19  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 OK
;

data_comp_4YO
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
 4YO  O    O   O     0  -0.464  -4.9820  -0.2936  -0.0181
 4YO  C    C   C     0   0.505  -3.7921  -0.0432  -0.0413
 4YO  CA   C   CH2   0  -0.421  -3.2531   1.3427  -0.3191
 4YO  N    N   NH1   0  -0.677  -1.9936   1.5470   0.3616
 4YO  CAL  C   CR6   0   0.315  -1.0318   0.5788   0.1886
 4YO  CAE  C   CR16  0  -0.325   0.3332   0.8472   0.1783
 4YO  CAJ  C   CR6   0  -0.119   1.2343  -0.2019   0.0623
 4YO  BR1  BR  BR    0  -0.056   3.0854   0.1826   0.0627
 4YO  CAC  C   CR16  0  -0.259   0.8130  -1.5143  -0.0654
 4YO  CAD  C   CR16  0  -0.324  -0.5522  -1.7759  -0.0665
 4YO  CAK  C   CR6   0   0.345  -1.4685  -0.7479   0.0648
 4YO  NAH  N   NH1   0  -0.718  -2.8407  -0.9915   0.1288
 4YO  H1   H   HCH2  0   0.265  -3.1767   1.4581  -1.4106
 4YO  H2   H   HCH2  0   0.285  -3.9775   2.0726   0.0366
 4YO  H3   H   HNH1  0   0.396  -1.6599   2.4980   0.3259
 4YO  H4   H   HCR6  0   0.284   0.6738   1.8707   0.2737
 4YO  H5   H   HCR6  0   0.277   1.5167  -2.3288  -0.1617
 4YO  H6   H   HCR6  0   0.279  -0.8993  -2.7972  -0.1624
 4YO  H7   H   HNH1  0   0.413  -3.1526  -1.9459   0.2472

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
 4YO  O    C    double    1.216  0.020  1.216
 4YO  C    CA   single    1.513  0.020  1.513
 4YO  C    NAH  single    1.354  0.020  1.354
 4YO  CA   N    single    1.446  0.020  1.446
 4YO  NAH  CAK  single    1.395  0.020  1.395
 4YO  N    CAL  single    1.376  0.020  1.376
 4YO  CAK  CAL  aromatic  1.402  0.020  1.402
 4YO  CAK  CAD  aromatic  1.383  0.020  1.383
 4YO  CAL  CAE  aromatic  1.391  0.020  1.391
 4YO  CAD  CAC  aromatic  1.390  0.020  1.390
 4YO  CAE  CAJ  aromatic  1.388  0.020  1.388
 4YO  CAC  CAJ  aromatic  1.384  0.020  1.384
 4YO  CAJ  BR1  single    1.891  0.020  1.891
 4YO  CA   H1   single    0.970  0.020  1.090
 4YO  CA   H2   single    0.970  0.020  1.090
 4YO  N    H3   single    0.890  0.020  1.040
 4YO  CAE  H4   single    0.930  0.020  1.080
 4YO  CAC  H5   single    0.930  0.020  1.080
 4YO  CAD  H6   single    0.930  0.020  1.080
 4YO  NAH  H7   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
 4YO  NAH  C    CA   114.48  3.000
 4YO  NAH  C    O    122.74  3.000
 4YO  CA   C    O    122.73  3.000
 4YO  H2   CA   H1   107.47  3.000
 4YO  H2   CA   N    109.34  3.000
 4YO  H1   CA   N    113.05  3.000
 4YO  H2   CA   C    108.51  3.000
 4YO  H1   CA   C    107.64  3.000
 4YO  N    CA   C    110.69  3.000
 4YO  H3   N    CAL  115.33  3.000
 4YO  H3   N    CA   113.88  3.000
 4YO  CAL  N    CA   116.77  3.000
 4YO  CAK  CAL  CAE  119.17  3.000
 4YO  CAE  CAL  N    123.45  3.000
 4YO  CAK  CAL  N    117.34  3.000
 4YO  H4   CAE  CAJ  121.17  3.000
 4YO  H4   CAE  CAL  119.36  3.000
 4YO  CAJ  CAE  CAL  119.46  3.000
 4YO  CAC  CAJ  BR1  119.39  3.000
 4YO  BR1  CAJ  CAE  118.81  3.000
 4YO  CAC  CAJ  CAE  121.79  3.000
 4YO  H5   CAC  CAD  119.84  3.000
 4YO  H5   CAC  CAJ  121.64  3.000
 4YO  CAD  CAC  CAJ  118.51  3.000
 4YO  H6   CAD  CAK  119.80  3.000
 4YO  H6   CAD  CAC  119.49  3.000
 4YO  CAK  CAD  CAC  120.71  3.000
 4YO  NAH  CAK  CAD  121.74  3.000
 4YO  CAD  CAK  CAL  120.35  3.000
 4YO  NAH  CAK  CAL  117.87  3.000
 4YO  H7   NAH  CAK  118.27  3.000
 4YO  H7   NAH  C    117.33  3.000
 4YO  CAK  NAH  C    124.27  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
 4YO  CONST_01  CAC  CAD  CAK  CAL    0.00   0.0  0
 4YO  CONST_02  CAC  CAJ  CAE  CAL    0.00   0.0  0
 4YO  CONST_03  CAD  CAK  CAL  CAE    0.00   0.0  0
 4YO  CONST_04  CAD  CAC  CAJ  CAE    0.00   0.0  0
 4YO  CONST_05  CAK  CAL  CAE  CAJ    0.00   0.0  0
 4YO  CONST_06  CAK  CAD  CAC  CAJ    0.00   0.0  0
 4YO  CONST_07  CAK  NAH  C    CA     0.00   0.0  0
 4YO  CONST_08  BR1  CAJ  CAE  CAL  180.00   0.0  0
 4YO  CONST_09  CAD  CAC  CAJ  BR1  180.00   0.0  0
 4YO  CONST_10  CAK  NAH  C    O    180.00   0.0  0
 4YO  CONST_11  H4   CAE  CAL  N      0.00   0.0  0
 4YO  CONST_12  H6   CAD  CAK  CAL  180.00   0.0  0
 4YO  CONST_13  H5   CAC  CAJ  CAE  180.00   0.0  0
 4YO  CONST_14  H7   NAH  C    CA   180.00   0.0  0
 4YO  Var_01    CAL  N    CA   C     50.46  30.0  1
 4YO  Var_02    CAL  CAK  NAH  C     17.71  30.0  1
 4YO  Var_03    CAK  CAL  N    CA   -34.54  30.0  1
 4YO  Var_04    NAH  C    CA   N    -32.44  30.0  1

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
 4YO  plan-1  O    0.020
 4YO  plan-1  C    0.020
 4YO  plan-1  CA   0.020
 4YO  plan-1  CAK  0.020
 4YO  plan-1  NAH  0.020
 4YO  plan-1  H7   0.020
 4YO  plan-2  N    0.020
 4YO  plan-2  CAL  0.020
 4YO  plan-2  CAE  0.020
 4YO  plan-2  CAJ  0.020
 4YO  plan-2  BR1  0.020
 4YO  plan-2  CAC  0.020
 4YO  plan-2  CAD  0.020
 4YO  plan-2  CAK  0.020
 4YO  plan-2  NAH  0.020
 4YO  plan-2  H4   0.020
 4YO  plan-2  H5   0.020
 4YO  plan-2  H6   0.020

