# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 15:19:16 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CNc1cnc2ccc(cc2n1)c3ccc(OC)c(OC)c3
#
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
 BQR  BQR  N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide  ligand  46  26  .  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_BQR
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
 BQR  N    N  NH1   0  -0.675   4.3405   0.2729   0.1078
 BQR  CA   C  CH2   0  -0.390   5.6751  -0.2447   0.0501
 BQR  CAA  C  CH3   0  -0.439  -6.1214  -2.0497   1.2668
 BQR  CAB  C  CH3   0  -0.438  -6.7804   3.0932  -0.2179
 BQR  CAE  C  CR6   0   0.337  -5.1298  -0.0907   0.3799
 BQR  CAF  C  CR6   0   0.303  -5.3046   1.2556  -0.0059
 BQR  CAG  C  CR16  0  -0.455  -3.8898  -0.6870   0.2422
 BQR  CAH  C  CR16  0  -0.371  -4.2239   1.9556  -0.5151
 BQR  CAI  C  CR6   0   0.093  -2.7938   0.0238  -0.2681
 BQR  CAJ  C  CR16  0  -0.323  -2.9790   1.3449  -0.6431
 BQR  CAK  C  CR6   0   0.096  -1.4763  -0.6284  -0.3936
 BQR  CAL  C  CR16  0  -0.407  -0.3177   0.0767  -0.1470
 BQR  CAN  C  CR16  0  -0.324  -1.3865  -1.9907  -0.7740
 BQR  CAO  C  CR66  0   0.269   0.9464  -0.5321  -0.2712
 BQR  CAQ  C  CR6   0   0.460   3.2193  -0.4256  -0.1387
 BQR  CAV  C  CH3   0  -0.514   9.0190   1.4318   0.6146
 BQR  CAW  C  CR16  0  -0.287  -0.1704  -2.6061  -0.8994
 BQR  CAX  C  CR66  0   0.189   1.0154  -1.8914  -0.6504
 BQR  CAZ  C  CR16  0  -0.175   3.2844  -1.8100  -0.5317
 BQR  C    C  C     0   0.530   6.6589   0.8738   0.3709
 BQR  O    O  O     0  -0.490   6.2856   2.0066   0.6394
 BQR  NAP  N  N     0  -0.472   2.0626   0.1842  -0.0168
 BQR  NAU  N  NH1   0  -0.623   7.9417   0.5099   0.3368
 BQR  NAY  N  N     0  -0.376   2.2205  -2.5045  -0.7750
 BQR  OAD  O  O2    0  -0.461  -6.5420   1.7522   0.1606
 BQR  H    H  HNH1  0   0.391   4.2359   1.2391   0.3819
 BQR  H1   H  HCH2  0   0.279   5.8304  -1.0598   0.7665
 BQR  H2   H  HCH2  0   0.279   5.9153  -0.6444  -0.9411
 BQR  H3   H  HCH3  0   0.228  -5.8565  -2.6980   0.4272
 BQR  H4   H  HCH3  0   0.229  -5.3881  -2.1917   2.0650
 BQR  H5   H  HCH3  0   0.262  -7.1018  -2.3394   1.6365
 BQR  H6   H  HCH3  0   0.229  -6.6061   3.2526  -1.2852
 BQR  H7   H  HCH3  0   0.261  -7.8265   3.2932  -0.0005
 BQR  H8   H  HCH3  0   0.229  -6.1619   3.7948   0.3479
 BQR  HAG  H  HCR6  0   0.280  -3.7483  -1.7121   0.5582
 BQR  HAH  H  HCR6  0   0.283  -4.3308   2.9851  -0.8284
 BQR  HAJ  H  HCR6  0   0.254  -2.1612   1.9144  -1.0651
 BQR  HAL  H  HCR6  0   0.254  -0.3553   1.1115   0.1705
 BQR  HAN  H  HCR6  0   0.255  -2.2893  -2.5464  -0.9915
 BQR  H9   H  HCH3  0   0.241   9.0647   2.2342  -0.1223
 BQR  H10  H  HCH3  0   0.242   8.9182   1.8783   1.6037
 BQR  H11  H  HCH3  0   0.254   9.9553   0.8828   0.5815
 BQR  HAW  H  HCR6  0   0.263  -0.1005  -3.6443  -1.1987
 BQR  HAZ  H  HCR6  0   0.282   4.2413  -2.3093  -0.6378
 BQR  HAU  H  HNH1  0   0.412   8.1773  -0.4403   0.1032
 BQR  OAC  O  O2    0  -0.465  -6.2241  -0.6958   0.8762

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
 BQR  NAU  CAV  single    1.445  0.020  1.445
 BQR  NAU  C    single    1.334  0.020  1.334
 BQR  CA   C    single    1.524  0.020  1.524
 BQR  CA   N    single    1.433  0.020  1.433
 BQR  C    O    double    1.223  0.020  1.223
 BQR  N    CAQ  single    1.344  0.020  1.344
 BQR  CAQ  NAP  aromatic  1.313  0.020  1.313
 BQR  CAQ  CAZ  aromatic  1.441  0.020  1.441
 BQR  NAP  CAO  aromatic  1.350  0.020  1.350
 BQR  CAA  OAC  single    1.413  0.020  1.413
 BQR  OAC  CAE  single    1.345  0.020  1.345
 BQR  CAZ  NAY  aromatic  1.294  0.020  1.294
 BQR  CAO  CAL  aromatic  1.409  0.020  1.409
 BQR  CAO  CAX  aromatic  1.413  0.020  1.413
 BQR  CAL  CAK  aromatic  1.379  0.020  1.379
 BQR  CAG  CAE  aromatic  1.383  0.020  1.383
 BQR  CAG  CAI  aromatic  1.402  0.020  1.402
 BQR  CAE  CAF  aromatic  1.411  0.020  1.411
 BQR  NAY  CAX  aromatic  1.358  0.020  1.358
 BQR  CAX  CAW  aromatic  1.407  0.020  1.407
 BQR  CAK  CAI  single    1.475  0.020  1.475
 BQR  CAK  CAN  aromatic  1.417  0.020  1.417
 BQR  CAI  CAJ  aromatic  1.386  0.020  1.386
 BQR  CAF  OAD  single    1.344  0.020  1.344
 BQR  CAF  CAH  aromatic  1.385  0.020  1.385
 BQR  OAD  CAB  single    1.414  0.020  1.414
 BQR  CAW  CAN  aromatic  1.369  0.020  1.369
 BQR  CAJ  CAH  aromatic  1.392  0.020  1.392
 BQR  N    H    single    0.860  0.020  1.020
 BQR  CA   H1   single    0.970  0.020  1.090
 BQR  CA   H2   single    0.970  0.020  1.090
 BQR  CAA  H3   single    0.970  0.020  1.090
 BQR  CAA  H4   single    0.970  0.020  1.090
 BQR  CAA  H5   single    0.970  0.020  1.090
 BQR  CAB  H6   single    0.970  0.020  1.090
 BQR  CAB  H7   single    0.970  0.020  1.090
 BQR  CAB  H8   single    0.970  0.020  1.090
 BQR  CAG  HAG  single    0.930  0.020  1.080
 BQR  CAH  HAH  single    0.930  0.020  1.080
 BQR  CAJ  HAJ  single    0.930  0.020  1.080
 BQR  CAL  HAL  single    0.930  0.020  1.080
 BQR  CAN  HAN  single    0.930  0.020  1.080
 BQR  CAV  H9   single    0.970  0.020  1.090
 BQR  CAV  H10  single    0.970  0.020  1.090
 BQR  CAV  H11  single    0.970  0.020  1.090
 BQR  CAW  HAW  single    0.930  0.020  1.080
 BQR  CAZ  HAZ  single    0.930  0.020  1.080
 BQR  NAU  HAU  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
 BQR  H    N    CAQ  117.43  3.000
 BQR  H    N    CA   116.94  3.000
 BQR  CAQ  N    CA   125.60  3.000
 BQR  H2   CA   H1   106.80  3.000
 BQR  H2   CA   C    108.47  3.000
 BQR  H1   CA   C    108.47  3.000
 BQR  H2   CA   N    111.87  3.000
 BQR  H1   CA   N    111.97  3.000
 BQR  C    CA   N    109.14  3.000
 BQR  H5   CAA  H4   108.78  3.000
 BQR  H5   CAA  H3   108.76  3.000
 BQR  H4   CAA  H3   108.73  3.000
 BQR  H5   CAA  OAC  106.49  3.000
 BQR  H4   CAA  OAC  112.03  3.000
 BQR  H3   CAA  OAC  111.93  3.000
 BQR  H8   CAB  H7   108.84  3.000
 BQR  H8   CAB  H6   108.76  3.000
 BQR  H7   CAB  H6   108.78  3.000
 BQR  H8   CAB  OAD  112.01  3.000
 BQR  H7   CAB  OAD  106.46  3.000
 BQR  H6   CAB  OAD  111.89  3.000
 BQR  OAC  CAE  CAG  124.91  3.000
 BQR  CAG  CAE  CAF  119.68  3.000
 BQR  OAC  CAE  CAF  115.41  3.000
 BQR  OAD  CAF  CAH  125.27  3.000
 BQR  CAH  CAF  CAE  119.09  3.000
 BQR  OAD  CAF  CAE  115.64  3.000
 BQR  HAG  CAG  CAI  118.96  3.000
 BQR  HAG  CAG  CAE  119.79  3.000
 BQR  CAI  CAG  CAE  121.23  3.000
 BQR  HAH  CAH  CAJ  118.64  3.000
 BQR  HAH  CAH  CAF  120.71  3.000
 BQR  CAJ  CAH  CAF  120.65  3.000
 BQR  CAK  CAI  CAJ  121.18  3.000
 BQR  CAJ  CAI  CAG  118.50  3.000
 BQR  CAK  CAI  CAG  120.32  3.000
 BQR  HAJ  CAJ  CAI  120.41  3.000
 BQR  HAJ  CAJ  CAH  118.73  3.000
 BQR  CAI  CAJ  CAH  120.84  3.000
 BQR  CAN  CAK  CAL  119.10  3.000
 BQR  CAN  CAK  CAI  120.28  3.000
 BQR  CAL  CAK  CAI  120.61  3.000
 BQR  HAL  CAL  CAO  118.03  3.000
 BQR  HAL  CAL  CAK  120.80  3.000
 BQR  CAO  CAL  CAK  121.16  3.000
 BQR  HAN  CAN  CAW  119.47  3.000
 BQR  HAN  CAN  CAK  119.65  3.000
 BQR  CAW  CAN  CAK  120.87  3.000
 BQR  NAP  CAO  CAX  121.37  3.000
 BQR  CAX  CAO  CAL  118.90  3.000
 BQR  NAP  CAO  CAL  119.73  3.000
 BQR  NAP  CAQ  CAZ  120.75  3.000
 BQR  CAZ  CAQ  N    120.79  3.000
 BQR  NAP  CAQ  N    118.46  3.000
 BQR  H11  CAV  H10  108.33  3.000
 BQR  H11  CAV  H9   108.39  3.000
 BQR  H10  CAV  H9   108.40  3.000
 BQR  H11  CAV  NAU  108.32  3.000
 BQR  H10  CAV  NAU  111.53  3.000
 BQR  H9   CAV  NAU  111.77  3.000
 BQR  HAW  CAW  CAX  118.80  3.000
 BQR  HAW  CAW  CAN  120.92  3.000
 BQR  CAX  CAW  CAN  120.28  3.000
 BQR  NAY  CAX  CAW  120.16  3.000
 BQR  CAW  CAX  CAO  119.68  3.000
 BQR  NAY  CAX  CAO  120.16  3.000
 BQR  HAZ  CAZ  NAY  117.40  3.000
 BQR  HAZ  CAZ  CAQ  120.59  3.000
 BQR  NAY  CAZ  CAQ  122.01  3.000
 BQR  NAU  C    O    123.51  3.000
 BQR  O    C    CA   121.96  3.000
 BQR  NAU  C    CA   114.54  3.000
 BQR  CAQ  NAP  CAO  117.66  3.000
 BQR  HAU  NAU  C    119.25  3.000
 BQR  HAU  NAU  CAV  118.20  3.000
 BQR  C    NAU  CAV  122.55  3.000
 BQR  CAZ  NAY  CAX  118.05  3.000
 BQR  CAF  OAD  CAB  118.21  3.000
 BQR  CAE  OAC  CAA  118.28  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
 BQR  CONST_01  CAK  CAI  CAG  CAE   180.00   0.0  0
 BQR  CONST_02  CAJ  CAI  CAG  CAE     0.00   0.0  0
 BQR  CONST_03  CAJ  CAH  CAF  CAE     0.00   0.0  0
 BQR  CONST_04  CAI  CAG  CAE  CAF     0.00   0.0  0
 BQR  CONST_05  CAI  CAJ  CAH  CAF     0.00   0.0  0
 BQR  CONST_06  CAH  CAF  CAE  CAG     0.00   0.0  0
 BQR  CONST_09  CAH  CAJ  CAI  CAG     0.00   0.0  0
 BQR  CONST_10  CAK  CAI  CAJ  CAH   180.00   0.0  0
 BQR  CONST_11  CAO  CAL  CAK  CAI   180.00   0.0  0
 BQR  CONST_12  CAW  CAN  CAK  CAI   180.00   0.0  0
 BQR  CONST_15  NAP  CAO  CAL  CAK   180.00   0.0  0
 BQR  CONST_16  CAX  CAO  CAL  CAK     0.00   0.0  0
 BQR  CONST_17  CAX  CAW  CAN  CAK     0.00   0.0  0
 BQR  CONST_18  CAQ  NAP  CAO  CAL   180.00   0.0  0
 BQR  CONST_19  NAY  CAX  CAO  CAL   180.00   0.0  0
 BQR  CONST_20  CAW  CAX  CAO  CAL     0.00   0.0  0
 BQR  CONST_21  CAW  CAN  CAK  CAL     0.00   0.0  0
 BQR  CONST_22  CAO  CAL  CAK  CAN     0.00   0.0  0
 BQR  CONST_23  CAO  CAX  CAW  CAN     0.00   0.0  0
 BQR  CONST_24  NAY  CAX  CAW  CAN   180.00   0.0  0
 BQR  CONST_25  CAZ  CAQ  NAP  CAO     0.00   0.0  0
 BQR  CONST_26  CAZ  NAY  CAX  CAO     0.00   0.0  0
 BQR  CONST_27  CAX  CAO  NAP  CAQ     0.00   0.0  0
 BQR  CONST_28  CAX  NAY  CAZ  CAQ     0.00   0.0  0
 BQR  CONST_29  NAP  CAO  CAX  CAW   180.00   0.0  0
 BQR  CONST_30  CAZ  NAY  CAX  CAW   180.00   0.0  0
 BQR  CONST_31  NAY  CAZ  CAQ  NAP     0.00   0.0  0
 BQR  CONST_32  NAY  CAX  CAO  NAP     0.00   0.0  0
 BQR  CONST_33  CAO  NAP  CAQ  N     180.00   0.0  0
 BQR  CONST_34  NAY  CAZ  CAQ  N     180.00   0.0  0
 BQR  CONST_35  OAD  CAF  CAE  CAG   180.00   0.0  0
 BQR  CONST_36  OAC  CAE  CAF  CAH   180.00   0.0  0
 BQR  CONST_37  OAC  CAE  CAG  CAI   180.00   0.0  0
 BQR  CONST_38  OAD  CAF  CAH  CAJ   180.00   0.0  0
 BQR  CONST_39  HAH  CAH  CAF  CAE   180.00   0.0  0
 BQR  CONST_40  HAG  CAG  CAE  CAF   180.00   0.0  0
 BQR  CONST_41  HAJ  CAJ  CAH  CAF   180.00   0.0  0
 BQR  CONST_42  HAL  CAL  CAK  CAI     0.00   0.0  0
 BQR  CONST_43  HAN  CAN  CAK  CAI     0.00   0.0  0
 BQR  CONST_44  HAW  CAW  CAN  CAK   180.00   0.0  0
 BQR  CONST_45  HAZ  CAZ  NAY  CAX   180.00   0.0  0
 BQR  CONST_46  NAP  CAQ  N    CA    180.00   0.0  0
 BQR  CONST_47  CAZ  CAQ  N    CA      0.00   0.0  0
 BQR  CONST_48  H    N    CAQ  CAZ   180.00   0.0  0
 BQR  CONST_49  CAV  NAU  C    CA    180.00   0.0  0
 BQR  CONST_50  O    C    NAU  CAV     0.00   0.0  0
 BQR  CONST_51  HAU  NAU  C    CA      0.00   0.0  0
 BQR  Var_01    CAG  CAE  OAC  CAA    -1.28  30.0  2
 BQR  Var_02    CAE  CAF  OAD  CAB  -179.52  30.0  3
 BQR  Var_03    C    CA   N    CAQ   178.95  30.0  1
 BQR  Var_04    H3   CAA  OAC  CAE   -61.43  30.0  3
 BQR  Var_05    H6   CAB  OAD  CAF    61.49  30.0  3
 BQR  Var_06    NAU  C    CA   N    -179.50  30.0  3
 BQR  Var_07    H9   CAV  NAU  C     -64.03  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
 BQR  plan-1  CAE  0.020
 BQR  plan-1  CAF  0.020
 BQR  plan-1  CAG  0.020
 BQR  plan-1  CAH  0.020
 BQR  plan-1  CAI  0.020
 BQR  plan-1  CAJ  0.020
 BQR  plan-1  CAK  0.020
 BQR  plan-1  OAD  0.020
 BQR  plan-1  HAG  0.020
 BQR  plan-1  HAH  0.020
 BQR  plan-1  HAJ  0.020
 BQR  plan-1  OAC  0.020
 BQR  plan-2  N    0.020
 BQR  plan-2  CAI  0.020
 BQR  plan-2  CAK  0.020
 BQR  plan-2  CAL  0.020
 BQR  plan-2  CAN  0.020
 BQR  plan-2  CAO  0.020
 BQR  plan-2  CAQ  0.020
 BQR  plan-2  CAW  0.020
 BQR  plan-2  CAX  0.020
 BQR  plan-2  CAZ  0.020
 BQR  plan-2  NAP  0.020
 BQR  plan-2  NAY  0.020
 BQR  plan-2  HAL  0.020
 BQR  plan-2  HAN  0.020
 BQR  plan-2  HAW  0.020
 BQR  plan-2  HAZ  0.020
 BQR  plan-3  CA   0.020
 BQR  plan-3  CAV  0.020
 BQR  plan-3  C    0.020
 BQR  plan-3  O    0.020
 BQR  plan-3  NAU  0.020
 BQR  plan-3  HAU  0.020
 BQR  plan-4  N    0.020
 BQR  plan-4  CA   0.020
 BQR  plan-4  CAQ  0.020
 BQR  plan-4  H    0.020

