# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 12:34:56 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: N,N-dimethylquinoxaline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1ccc2nccnc2c1
#
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
 53G  53G  N,N-dimethylquinoxaline-6-carboxamide  ligand  26  15  .  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_53G
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
 53G  N1   N  N     0  -0.378  -2.2067  -1.4964  -0.6287
 53G  C4   C  CR16  0  -0.263   0.2065   1.6933   0.4444
 53G  C5   C  CR16  0  -0.296  -1.1472   1.8194   0.5756
 53G  C6   C  CR66  0   0.229  -1.9939   0.7485   0.2182
 53G  C7   C  CR66  0   0.248  -1.4248  -0.4527  -0.2652
 53G  C8   C  CR16  0  -0.312  -0.0234  -0.5673  -0.3697
 53G  C10  C  CR16  0  -0.111  -4.0634  -0.1365  -0.0192
 53G  O    O  O     0  -0.488   2.7825   1.3745  -0.8506
 53G  N    N  NT    0  -0.439   2.9485  -0.6185   0.2010
 53G  C1   C  CH3   0  -0.525   4.3489  -0.7509  -0.1483
 53G  C    C  CH3   0  -0.534   2.4788  -1.5549   1.2039
 53G  C3   C  CR6   0  -0.067   0.7810   0.4844  -0.0152
 53G  C9   C  CR16  0  -0.113  -3.4933  -1.3388  -0.5064
 53G  N2   N  N     0  -0.377  -3.3355   0.8837   0.3352
 53G  H1   H  HCR6  0   0.272   0.8511   2.5221   0.7051
 53G  H2   H  HCR6  0   0.274  -1.5909   2.7352   0.9430
 53G  H3   H  HCR6  0   0.281   0.3871  -1.4968  -0.7448
 53G  H4   H  HCR6  0   0.281  -5.1402  -0.0477   0.0664
 53G  H5   H  HCH3  0   0.242   4.9951  -0.2814   0.5972
 53G  H6   H  HCH3  0   0.248   4.5999  -1.8094  -0.1979
 53G  H7   H  HCH3  0   0.255   4.5520  -0.3042  -1.1171
 53G  H8   H  HCH3  0   0.264   1.5375  -1.2371   1.6401
 53G  H9   H  HCH3  0   0.248   2.3504  -2.5537   0.7840
 53G  H10  H  HCH3  0   0.257   3.2122  -1.6160   2.0093
 53G  H11  H  HCR6  0   0.281  -4.1371  -2.1628  -0.7916
 53G  C2   C  C     0   0.522   2.2613   0.4487  -0.2401

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
 53G  N1   C9   aromatic  1.302  0.020  1.302
 53G  N1   C7   aromatic  1.354  0.020  1.354
 53G  C9   C10  aromatic  1.417  0.020  1.417
 53G  C8   C7   aromatic  1.410  0.020  1.410
 53G  C8   C3   aromatic  1.371  0.020  1.371
 53G  C7   C6   aromatic  1.414  0.020  1.414
 53G  C    N    single    1.450  0.020  1.450
 53G  C1   N    single    1.449  0.020  1.449
 53G  N    C2   single    1.344  0.020  1.344
 53G  C2   C3   single    1.498  0.020  1.498
 53G  C2   O    double    1.225  0.020  1.225
 53G  C3   C4   aromatic  1.415  0.020  1.415
 53G  C10  N2   aromatic  1.302  0.020  1.302
 53G  C6   N2   aromatic  1.353  0.020  1.353
 53G  C6   C5   aromatic  1.411  0.020  1.411
 53G  C4   C5   aromatic  1.366  0.020  1.366
 53G  C4   H1   single    0.930  0.020  1.080
 53G  C5   H2   single    0.930  0.020  1.080
 53G  C8   H3   single    0.930  0.020  1.080
 53G  C10  H4   single    0.930  0.020  1.080
 53G  C1   H5   single    0.970  0.020  1.090
 53G  C1   H6   single    0.970  0.020  1.090
 53G  C1   H7   single    0.970  0.020  1.090
 53G  C    H8   single    0.970  0.020  1.090
 53G  C    H9   single    0.970  0.020  1.090
 53G  C    H10  single    0.970  0.020  1.090
 53G  C9   H11  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
 53G  C9   N1   C7   116.88  3.000
 53G  H1   C4   C3   119.40  3.000
 53G  H1   C4   C5   119.78  3.000
 53G  C3   C4   C5   120.82  3.000
 53G  H2   C5   C6   118.83  3.000
 53G  H2   C5   C4   121.15  3.000
 53G  C6   C5   C4   120.02  3.000
 53G  N2   C6   C7   120.88  3.000
 53G  N2   C6   C5   119.81  3.000
 53G  C7   C6   C5   119.31  3.000
 53G  C8   C7   C6   119.63  3.000
 53G  C6   C7   N1   120.94  3.000
 53G  C8   C7   N1   119.43  3.000
 53G  H3   C8   C3   121.71  3.000
 53G  H3   C8   C7   118.18  3.000
 53G  C3   C8   C7   120.11  3.000
 53G  H4   C10  N2   118.01  3.000
 53G  H4   C10  C9   119.76  3.000
 53G  N2   C10  C9   122.23  3.000
 53G  C    N    C1   114.87  3.000
 53G  C1   N    C2   119.18  3.000
 53G  C    N    C2   125.04  3.000
 53G  H7   C1   H6   108.42  3.000
 53G  H7   C1   H5   108.75  3.000
 53G  H6   C1   H5   108.21  3.000
 53G  H7   C1   N    110.98  3.000
 53G  H6   C1   N    108.81  3.000
 53G  H5   C1   N    111.58  3.000
 53G  H10  C    H9   108.17  3.000
 53G  H10  C    H8   107.62  3.000
 53G  H9   C    H8   108.71  3.000
 53G  H10  C    N    109.21  3.000
 53G  H9   C    N    111.29  3.000
 53G  H8   C    N    111.71  3.000
 53G  C2   C3   C8   121.53  3.000
 53G  C2   C3   C4   118.06  3.000
 53G  C8   C3   C4   120.08  3.000
 53G  H11  C9   C10  119.78  3.000
 53G  H11  C9   N1   118.05  3.000
 53G  C10  C9   N1   122.18  3.000
 53G  C10  N2   C6   116.89  3.000
 53G  C3   C2   N    118.37  3.000
 53G  C3   C2   O    118.51  3.000
 53G  N    C2   O    123.09  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
 53G  CONST_01  N2   C10  C9  N1    0.00   0.0  0
 53G  CONST_02  C3   C8   C7  N1  180.00   0.0  0
 53G  CONST_03  N2   C6   C7  N1    0.00   0.0  0
 53G  CONST_04  C5   C6   C7  N1  180.00   0.0  0
 53G  CONST_05  C7   C8   C3  C4    0.00   0.0  0
 53G  CONST_06  C7   C6   C5  C4    0.00   0.0  0
 53G  CONST_07  N2   C6   C5  C4  180.00   0.0  0
 53G  CONST_08  C8   C7   C6  C5    0.00   0.0  0
 53G  CONST_09  C10  N2   C6  C5  180.00   0.0  0
 53G  CONST_10  C8   C3   C4  C5    0.00   0.0  0
 53G  CONST_11  C9   N1   C7  C6    0.00   0.0  0
 53G  CONST_12  C3   C8   C7  C6    0.00   0.0  0
 53G  CONST_13  C9   C10  N2  C6    0.00   0.0  0
 53G  CONST_14  C3   C4   C5  C6    0.00   0.0  0
 53G  CONST_15  C10  C9   N1  C7    0.00   0.0  0
 53G  CONST_16  C10  N2   C6  C7    0.00   0.0  0
 53G  CONST_17  C9   N1   C7  C8  180.00   0.0  0
 53G  CONST_18  N2   C6   C7  C8  180.00   0.0  0
 53G  CONST_19  C2   C3   C4  C5  180.00   0.0  0
 53G  CONST_20  C2   C3   C8  C7  180.00   0.0  0
 53G  CONST_21  H4   C10  C9  N1  180.00   0.0  0
 53G  CONST_22  H3   C8   C7  N1    0.00   0.0  0
 53G  CONST_23  H1   C4   C5  C6  180.00   0.0  0
 53G  CONST_24  H11  C9   N1  C7  180.00   0.0  0
 53G  CONST_25  H2   C5   C6  C7  180.00   0.0  0
 53G  CONST_26  C3   C2   N   C1  180.00   0.0  0
 53G  CONST_29  C1   N    C2  O     0.00   0.0  0
 53G  Var_01    N    C2   C3  C4  135.72  30.0  2
 53G  Var_02    H8   C    N   C2   -5.91  30.0  3
 53G  Var_03    H5   C1   N   C2   90.41  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
 53G  plan-1  N1   0.020
 53G  plan-1  C4   0.020
 53G  plan-1  C5   0.020
 53G  plan-1  C6   0.020
 53G  plan-1  C7   0.020
 53G  plan-1  C8   0.020
 53G  plan-1  C10  0.020
 53G  plan-1  C3   0.020
 53G  plan-1  C9   0.020
 53G  plan-1  N2   0.020
 53G  plan-1  H1   0.020
 53G  plan-1  H2   0.020
 53G  plan-1  H3   0.020
 53G  plan-1  H4   0.020
 53G  plan-1  H11  0.020
 53G  plan-1  C2   0.020
 53G  plan-2  O    0.020
 53G  plan-2  N    0.020
 53G  plan-2  C1   0.020
 53G  plan-2  C    0.020
 53G  plan-2  C3   0.020
 53G  plan-2  C2   0.020

