# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:11:29 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 8-methoxy-2,3-dimethylquinoxalin-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(O)c2nc(C)c(C)nc12
#
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
 I6G  I6G  8-methoxy-2,3-dimethylquinoxalin-5-ol  ligand  27  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I6G
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
 I6G  O1    O  OH1   0  -0.631   0.1566   3.2930  -0.1237
 I6G  C4    C  CR6   0   0.294   0.6769   2.0538  -0.0900
 I6G  C3    C  CR16  0  -0.359   2.0284   1.8359  -0.0861
 I6G  C2    C  CR16  0  -0.400   2.5536   0.5264  -0.0527
 I6G  C5    C  CR66  0   0.146  -0.1850   0.9294  -0.0582
 I6G  C10   C  CR66  0   0.162   0.3293  -0.3777  -0.0206
 I6G  C1    C  CR6   0   0.305   1.7365  -0.5790  -0.0216
 I6G  O     O  O2    0  -0.456   2.1469  -1.8585   0.0073
 I6G  C     C  CH3   0  -0.437   3.5378  -2.1057   0.0070
 I6G  N1    N  N     0  -0.392  -0.5144  -1.4318   0.0164
 I6G  C8    C  CR6   0   0.180  -1.7986  -1.2082   0.0117
 I6G  C9    C  CH3   0  -0.746  -2.7289  -2.3765   0.0576
 I6G  C6    C  CR6   0   0.212  -2.3225   0.1289  -0.0346
 I6G  N     N  N     0  -0.435  -1.5158   1.1513  -0.0665
 I6G  C7    C  CH3   0  -0.744  -3.7953   0.3731  -0.0477
 I6G  H1    H  HOH1  0   0.469  -0.8092   3.2107  -0.1203
 I6G  H3    H  HCR6  0   0.271   2.7141   2.6728  -0.1084
 I6G  H2    H  HCR6  0   0.287   3.6298   0.4230  -0.0541
 I6G  HC1   H  HCH3  0   0.227   4.0224  -1.7152  -0.8921
 I6G  HC2   H  HCH3  0   0.227   4.0297  -1.6776   0.8852
 I6G  HC3   H  HCH3  0   0.260   3.6605  -3.1856   0.0293
 I6G  H91C  H  HCH3  0   0.257  -3.3721  -2.3344   0.9389
 I6G  H92C  H  HCH3  0   0.257  -3.3862  -2.3950  -0.8140
 I6G  H93C  H  HCH3  0   0.263  -2.1668  -3.3069   0.0855
 I6G  H71C  H  HCH3  0   0.259  -4.2685  -0.0099   0.8589
 I6G  H72C  H  HCH3  0   0.264  -4.0004   1.4386  -0.1205
 I6G  H73C  H  HCH3  0   0.258  -4.2723  -0.1311  -0.8901

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
 I6G  O1   C4    single    1.344  0.020  1.344
 I6G  C4   C3    aromatic  1.369  0.020  1.369
 I6G  C4   C5    aromatic  1.417  0.020  1.417
 I6G  C3   C2    aromatic  1.411  0.020  1.411
 I6G  C2   C1    aromatic  1.375  0.020  1.375
 I6G  C5   C10   aromatic  1.405  0.020  1.405
 I6G  C5   N     aromatic  1.349  0.020  1.349
 I6G  C10  C1    aromatic  1.422  0.020  1.422
 I6G  C10  N1    aromatic  1.351  0.020  1.351
 I6G  C1   O     single    1.344  0.020  1.344
 I6G  O    C     single    1.413  0.020  1.413
 I6G  N1   C8    aromatic  1.304  0.020  1.304
 I6G  C8   C9    single    1.494  0.020  1.494
 I6G  C8   C6    aromatic  1.437  0.020  1.437
 I6G  C6   N     aromatic  1.303  0.020  1.303
 I6G  C6   C7    single    1.493  0.020  1.493
 I6G  O1   H1    single    0.850  0.020  0.980
 I6G  C3   H3    single    0.930  0.020  1.080
 I6G  C2   H2    single    0.930  0.020  1.080
 I6G  C    HC1   single    0.970  0.020  1.090
 I6G  C    HC2   single    0.970  0.020  1.090
 I6G  C    HC3   single    0.970  0.020  1.090
 I6G  C9   H91C  single    0.970  0.020  1.090
 I6G  C9   H92C  single    0.970  0.020  1.090
 I6G  C9   H93C  single    0.970  0.020  1.090
 I6G  C7   H71C  single    0.970  0.020  1.090
 I6G  C7   H72C  single    0.970  0.020  1.090
 I6G  C7   H73C  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
 I6G  H1    O1   C4    107.90  3.000
 I6G  C5    C4   C3    118.30  3.000
 I6G  C5    C4   O1    119.77  3.000
 I6G  C3    C4   O1    121.93  3.000
 I6G  H3    C3   C2    118.84  3.000
 I6G  H3    C3   C4    120.16  3.000
 I6G  C2    C3   C4    121.01  3.000
 I6G  H2    C2   C1    120.97  3.000
 I6G  H2    C2   C3    117.33  3.000
 I6G  C1    C2   C3    121.70  3.000
 I6G  N     C5   C10   120.94  3.000
 I6G  N     C5   C4    117.99  3.000
 I6G  C10   C5   C4    121.07  3.000
 I6G  N1    C10  C1    120.52  3.000
 I6G  N1    C10  C5    119.87  3.000
 I6G  C1    C10  C5    119.60  3.000
 I6G  O     C1   C10   115.92  3.000
 I6G  O     C1   C2    125.76  3.000
 I6G  C10   C1   C2    118.32  3.000
 I6G  C     O    C1    117.85  3.000
 I6G  HC3   C    HC2   108.76  3.000
 I6G  HC3   C    HC1   108.76  3.000
 I6G  HC2   C    HC1   108.73  3.000
 I6G  HC3   C    O     106.55  3.000
 I6G  HC2   C    O     111.97  3.000
 I6G  HC1   C    O     111.96  3.000
 I6G  C8    N1   C10   118.77  3.000
 I6G  C6    C8   C9    120.11  3.000
 I6G  C6    C8   N1    121.27  3.000
 I6G  C9    C8   N1    118.63  3.000
 I6G  H93C  C9   H92C  108.49  3.000
 I6G  H93C  C9   H91C  108.47  3.000
 I6G  H92C  C9   H91C  106.88  3.000
 I6G  H93C  C9   C8    110.36  3.000
 I6G  H92C  C9   C8    111.32  3.000
 I6G  H91C  C9   C8    111.18  3.000
 I6G  C7    C6   N     118.83  3.000
 I6G  C7    C6   C8    120.81  3.000
 I6G  N     C6   C8    120.36  3.000
 I6G  C6    N    C5    118.79  3.000
 I6G  H73C  C7   H72C  108.58  3.000
 I6G  H73C  C7   H71C  106.82  3.000
 I6G  H72C  C7   H71C  108.51  3.000
 I6G  H73C  C7   C6    111.24  3.000
 I6G  H72C  C7   C6    110.29  3.000
 I6G  H71C  C7   C6    111.27  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
 I6G  CONST_01  C1    C2   C3   C4     0.00   0.0  0
 I6G  CONST_02  C1    C10  C5   C4     0.00   0.0  0
 I6G  CONST_03  N1    C10  C5   C4   180.00   0.0  0
 I6G  CONST_04  C6    N    C5   C4   180.00   0.0  0
 I6G  CONST_05  C10   C5   C4   C3     0.00   0.0  0
 I6G  CONST_06  N     C5   C4   C3   180.00   0.0  0
 I6G  CONST_07  C10   C1   C2   C3     0.00   0.0  0
 I6G  CONST_08  C5    C4   C3   C2     0.00   0.0  0
 I6G  CONST_09  C5    C10  C1   C2     0.00   0.0  0
 I6G  CONST_10  N1    C10  C1   C2   180.00   0.0  0
 I6G  CONST_11  C8    N1   C10  C5     0.00   0.0  0
 I6G  CONST_12  C8    C6   N    C5     0.00   0.0  0
 I6G  CONST_13  C6    N    C5   C10    0.00   0.0  0
 I6G  CONST_14  C6    C8   N1   C10    0.00   0.0  0
 I6G  CONST_15  N     C5   C10  C1   180.00   0.0  0
 I6G  CONST_16  C8    N1   C10  C1   180.00   0.0  0
 I6G  CONST_17  N     C5   C10  N1     0.00   0.0  0
 I6G  CONST_18  N     C6   C8   N1     0.00   0.0  0
 I6G  CONST_19  C2    C3   C4   O1   180.00   0.0  0
 I6G  CONST_20  C10   C5   C4   O1   180.00   0.0  0
 I6G  CONST_21  N     C5   C4   O1     0.00   0.0  0
 I6G  CONST_22  O     C1   C2   C3   180.00   0.0  0
 I6G  CONST_23  O     C1   C10  C5   180.00   0.0  0
 I6G  CONST_24  C7    C6   N    C5   180.00   0.0  0
 I6G  CONST_25  C9    C8   N1   C10  180.00   0.0  0
 I6G  CONST_26  N1    C10  C1   O      0.00   0.0  0
 I6G  CONST_27  C7    C6   C8   N1   180.00   0.0  0
 I6G  CONST_28  N     C6   C8   C9   180.00   0.0  0
 I6G  CONST_29  H2    C2   C3   C4   180.00   0.0  0
 I6G  CONST_30  H3    C3   C4   C5   180.00   0.0  0
 I6G  Var_01    H91C  C9   C8   N1   120.13  30.0  2
 I6G  Var_02    H71C  C7   C6   C8    61.58  30.0  2
 I6G  Var_03    HC1   C    O    C1   -61.03  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
 I6G  plan-1  O1   0.020
 I6G  plan-1  C4   0.020
 I6G  plan-1  C3   0.020
 I6G  plan-1  C2   0.020
 I6G  plan-1  C5   0.020
 I6G  plan-1  C10  0.020
 I6G  plan-1  C1   0.020
 I6G  plan-1  O    0.020
 I6G  plan-1  N1   0.020
 I6G  plan-1  C8   0.020
 I6G  plan-1  C9   0.020
 I6G  plan-1  C6   0.020
 I6G  plan-1  N    0.020
 I6G  plan-1  C7   0.020
 I6G  plan-1  H3   0.020
 I6G  plan-1  H2   0.020

