# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:25:12 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 1,4-dimethylquinoxaline-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=O)N(C)c2ccccc12
#
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
 9KT  9KT  1,4-dimethylquinoxaline-2,3-dione  ligand  24  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9KT
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
 9KT  C2   C  CR66  0   0.360   0.7351   0.6901  -0.0017
 9KT  C3   C  CR16  0  -0.345   1.9471   1.3770  -0.0119
 9KT  C4   C  CR16  0  -0.259   3.1517   0.6947  -0.0136
 9KT  C5   C  CR16  0  -0.259   3.1593  -0.6901  -0.0037
 9KT  C6   C  CR16  0  -0.345   1.9622  -1.3858   0.0079
 9KT  C7   C  CR66  0   0.360   0.7427  -0.7121   0.0083
 9KT  C8   C  CR6   0   0.447  -1.6624  -0.7842   0.0234
 9KT  C9   C  CR6   0   0.447  -1.6707   0.7360   0.0118
 9KT  N1   N  NR6   0  -0.568  -0.4783   1.3780   0.0001
 9KT  N2   N  NR6   0  -0.568  -0.4629  -1.4131   0.0200
 9KT  O1   O  O     0  -0.446  -2.7312  -1.3582   0.0342
 9KT  O2   O  O     0  -0.446  -2.7459   1.2984   0.0134
 9KT  H1   H  HCR6  0   0.292   1.9666   2.4564  -0.0190
 9KT  H2   H  HCR6  0   0.265   4.0776   1.2532  -0.0223
 9KT  H3   H  HCR6  0   0.265   4.0913  -1.2385  -0.0054
 9KT  H4   H  HCR6  0   0.292   1.9941  -2.4648   0.0186
 9KT  H5   H  HCH3  0   0.287  -1.4497  -3.2445   0.0336
 9KT  H6   H  HCH3  0   0.266   0.0764  -3.2436  -0.8554
 9KT  H7   H  HCH3  0   0.266   0.0780  -3.2315   0.9197
 9KT  H8   H  HCH3  0   0.287  -1.4853   3.1984  -0.0141
 9KT  H9   H  HCH3  0   0.266   0.0427   3.2155   0.8718
 9KT  H10  H  HCH3  0   0.266   0.0401   3.2009  -0.9031
 9KT  C10  C  CH3   0  -0.565  -0.4345  -2.8681   0.0300
 9KT  C1   C  CH3   0  -0.565  -0.4661   2.8332  -0.0120

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
 9KT  O2   C9   double    1.213  0.020  1.213
 9KT  O1   C8   double    1.213  0.020  1.213
 9KT  C9   C8   single    1.520  0.020  1.520
 9KT  C9   N1   single    1.354  0.020  1.354
 9KT  C8   N2   single    1.354  0.020  1.354
 9KT  C1   N1   single    1.455  0.020  1.455
 9KT  N1   C2   single    1.395  0.020  1.395
 9KT  N2   C10  single    1.455  0.020  1.455
 9KT  N2   C7   single    1.395  0.020  1.395
 9KT  C2   C7   aromatic  1.402  0.020  1.402
 9KT  C2   C3   aromatic  1.393  0.020  1.393
 9KT  C7   C6   aromatic  1.393  0.020  1.393
 9KT  C3   C4   aromatic  1.384  0.020  1.384
 9KT  C6   C5   aromatic  1.385  0.020  1.385
 9KT  C4   C5   aromatic  1.385  0.020  1.385
 9KT  C3   H1   single    0.930  0.020  1.080
 9KT  C4   H2   single    0.930  0.020  1.080
 9KT  C5   H3   single    0.930  0.020  1.080
 9KT  C6   H4   single    0.930  0.020  1.080
 9KT  C10  H5   single    0.970  0.020  1.090
 9KT  C10  H6   single    0.970  0.020  1.090
 9KT  C10  H7   single    0.970  0.020  1.090
 9KT  C1   H8   single    0.970  0.020  1.090
 9KT  C1   H9   single    0.970  0.020  1.090
 9KT  C1   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
 9KT  N1   C2   C7   119.86  3.000
 9KT  C7   C2   C3   119.23  3.000
 9KT  N1   C2   C3   120.91  3.000
 9KT  H1   C3   C4   118.49  3.000
 9KT  H1   C3   C2   120.57  3.000
 9KT  C4   C3   C2   120.93  3.000
 9KT  H2   C4   C5   120.79  3.000
 9KT  H2   C4   C3   119.38  3.000
 9KT  C5   C4   C3   119.84  3.000
 9KT  H3   C5   C6   119.36  3.000
 9KT  H3   C5   C4   120.78  3.000
 9KT  C6   C5   C4   119.85  3.000
 9KT  H4   C6   C7   120.61  3.000
 9KT  H4   C6   C5   118.47  3.000
 9KT  C7   C6   C5   120.92  3.000
 9KT  N2   C7   C6   120.91  3.000
 9KT  C6   C7   C2   119.23  3.000
 9KT  N2   C7   C2   119.87  3.000
 9KT  O1   C8   N2   124.10  3.000
 9KT  N2   C8   C9   117.98  3.000
 9KT  O1   C8   C9   117.92  3.000
 9KT  O2   C9   N1   124.09  3.000
 9KT  N1   C9   C8   117.99  3.000
 9KT  O2   C9   C8   117.92  3.000
 9KT  C9   N1   C1   118.78  3.000
 9KT  C1   N1   C2   119.06  3.000
 9KT  C9   N1   C2   122.15  3.000
 9KT  C8   N2   C10  118.78  3.000
 9KT  C10  N2   C7   119.06  3.000
 9KT  C8   N2   C7   122.15  3.000
 9KT  H7   C10  H6   109.17  3.000
 9KT  H7   C10  H5   108.81  3.000
 9KT  H6   C10  H5   108.82  3.000
 9KT  H7   C10  N2   110.39  3.000
 9KT  H6   C10  N2   110.38  3.000
 9KT  H5   C10  N2   109.23  3.000
 9KT  H10  C1   H9   109.17  3.000
 9KT  H10  C1   H8   108.80  3.000
 9KT  H9   C1   H8   108.84  3.000
 9KT  H10  C1   N1   110.39  3.000
 9KT  H9   C1   N1   110.38  3.000
 9KT  H8   C1   N1   109.23  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
 9KT  CONST_01  C5  C6   C7  C2      0.00   0.0  0
 9KT  CONST_02  C5  C4   C3  C2      0.00   0.0  0
 9KT  CONST_03  C6  C7   C2  C3      0.00   0.0  0
 9KT  CONST_04  C6  C5   C4  C3      0.00   0.0  0
 9KT  CONST_05  C7  C2   C3  C4      0.00   0.0  0
 9KT  CONST_06  C7  C6   C5  C4      0.00   0.0  0
 9KT  CONST_07  C8  C9   N1  C2      0.00   0.0  0
 9KT  CONST_08  C9  C8   N2  C7      0.00   0.0  0
 9KT  CONST_09  O2  C9   N1  C2    180.00   0.0  0
 9KT  CONST_10  O1  C8   N2  C7    180.00   0.0  0
 9KT  CONST_11  C9  C8   N2  C10   180.00   0.0  0
 9KT  CONST_12  C8  C9   N1  C1    180.00   0.0  0
 9KT  CONST_13  H4  C6   C7  C2    180.00   0.0  0
 9KT  CONST_14  H2  C4   C3  C2    180.00   0.0  0
 9KT  CONST_15  H3  C5   C4  C3    180.00   0.0  0
 9KT  CONST_16  H1  C3   C4  C5    180.00   0.0  0
 9KT  CONST_17  O1  C8   N2  C10     0.00   0.0  0
 9KT  CONST_18  O2  C9   N1  C1      0.00   0.0  0
 9KT  Var_01    H8  C1   N1  C2    179.70  30.0  3
 9KT  Var_02    H5  C10  N2  C7   -179.73  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
 9KT  plan-1  C2   0.020
 9KT  plan-1  C3   0.020
 9KT  plan-1  C4   0.020
 9KT  plan-1  C5   0.020
 9KT  plan-1  C6   0.020
 9KT  plan-1  C7   0.020
 9KT  plan-1  C8   0.020
 9KT  plan-1  C9   0.020
 9KT  plan-1  N1   0.020
 9KT  plan-1  N2   0.020
 9KT  plan-1  O1   0.020
 9KT  plan-1  O2   0.020
 9KT  plan-1  H1   0.020
 9KT  plan-1  H2   0.020
 9KT  plan-1  H3   0.020
 9KT  plan-1  H4   0.020
 9KT  plan-1  C10  0.020
 9KT  plan-1  C1   0.020

