# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 08:57:57 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F
#
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
 R26  R26  '3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid'  ligand  38  27  .  2021-08-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R26
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
 R26  N37  N  NS    0  -0.245  -8.7822  -1.1999   0.0104
 R26  CAW  C  CSP   0   0.060  -7.6305  -1.1818  -0.0043
 R26  CAV  C  CR6   0   0.002  -6.2035  -1.1595  -0.0245
 R26  CAU  C  CR16  0  -0.200  -5.5283  -1.1555  -1.2433
 R26  CAT  C  CR16  0  -0.251  -4.1451  -1.1366  -1.2538
 R26  CAY  C  CR16  0  -0.203  -5.4941  -1.1448   1.1755
 R26  CAZ  C  CR16  0  -0.250  -4.1117  -1.1257   1.1474
 R26  CAS  C  CR6   0   0.064  -3.4251  -1.1253  -0.0635
 R26  CAR  C  CH2   0  -0.300  -1.9240  -1.0625  -0.0836
 R26  NAQ  N  NH1   0  -0.681  -1.5103   0.3225  -0.0202
 R26  CAP  C  CR6   0   0.533  -0.2236   0.6818  -0.0001
 R26  CAC  C  CR6   0  -0.002   0.1818   2.0778   0.0537
 R26  CAB  C  C     0   0.567  -0.8191   3.1834   0.0867
 R26  OAA  O  OH1   0  -0.555  -0.2640   4.3746   0.1552
 R26  OBA  O  O     0  -0.433  -2.0154   3.0055   0.0557
 R26  NAD  N  N     0  -0.367   1.4304   2.4160   0.0769
 R26  CAE  C  CR66  0   0.205   2.3736   1.4504   0.0503
 R26  CAF  C  CR16  0  -0.261   3.7353   1.7982   0.0763
 R26  CAG  C  CR16  0  -0.288   4.6954   0.8226   0.0509
 R26  NAO  N  N     0  -0.489   0.6893  -0.2645  -0.0276
 R26  CAN  C  CR66  0   0.294   1.9852   0.0935  -0.0024
 R26  CAM  C  CR16  0  -0.339   2.9878  -0.8949  -0.0293
 R26  CAH  C  CR6   0  -0.176   4.3116  -0.5323  -0.0027
 R26  CAI  C  CT    0   1.057   5.3438  -1.6241  -0.0245
 R26  FAL  F  F     0  -0.297   6.5896  -1.1484  -0.0329
 R26  FAJ  F  F     0  -0.306   5.2286  -2.4206   1.0441
 R26  FAK  F  F     0  -0.306   5.2067  -2.4014  -1.1047
 R26  H1   H  HCR6  0   0.259  -6.0814  -1.1686  -2.1718
 R26  H2   H  HCR6  0   0.247  -3.6220  -1.1346  -2.2013
 R26  H3   H  HCR6  0   0.261  -6.0216  -1.1500   2.1189
 R26  H4   H  HCR6  0   0.248  -3.5624  -1.1164   2.0800
 R26  H5   H  HCH2  0   0.251  -1.5081  -1.6174   0.7611
 R26  H6   H  HCH2  0   0.248  -1.5352  -1.5363  -0.9890
 R26  H7   H  HNH1  0   0.414  -2.2043   1.0533  -0.0231
 R26  H8   H  HOH1  0   0.469  -0.9600   5.0451   0.1822
 R26  H9   H  HCR6  0   0.259   4.0065   2.8444   0.1169
 R26  H10  H  HCR6  0   0.256   5.7383   1.1020   0.0738
 R26  H11  H  HCR6  0   0.256   2.6802  -1.9325  -0.0707

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
 R26  OBA  CAB  double    1.210  0.020  1.210
 R26  OAA  CAB  single    1.316  0.020  1.316
 R26  CAB  CAC  single    1.492  0.020  1.492
 R26  CAU  CAT  aromatic  1.383  0.020  1.383
 R26  CAU  CAV  aromatic  1.393  0.020  1.393
 R26  N37  CAW  triple    1.152  0.020  1.152
 R26  CAC  NAD  aromatic  1.294  0.020  1.294
 R26  CAC  CAP  aromatic  1.455  0.020  1.455
 R26  CAW  CAV  single    1.427  0.020  1.427
 R26  CAT  CAS  aromatic  1.391  0.020  1.391
 R26  NAD  CAE  aromatic  1.350  0.020  1.350
 R26  CAV  CAY  aromatic  1.394  0.020  1.394
 R26  NAQ  CAP  single    1.336  0.020  1.336
 R26  NAQ  CAR  single    1.447  0.020  1.447
 R26  CAP  NAO  aromatic  1.315  0.020  1.315
 R26  CAE  CAF  aromatic  1.406  0.020  1.406
 R26  CAE  CAN  aromatic  1.412  0.020  1.412
 R26  CAS  CAR  single    1.503  0.020  1.503
 R26  CAS  CAZ  aromatic  1.392  0.020  1.392
 R26  CAF  CAG  aromatic  1.369  0.020  1.369
 R26  CAY  CAZ  aromatic  1.383  0.020  1.383
 R26  NAO  CAN  aromatic  1.345  0.020  1.345
 R26  CAN  CAM  aromatic  1.408  0.020  1.408
 R26  CAG  CAH  aromatic  1.409  0.020  1.409
 R26  CAM  CAH  aromatic  1.373  0.020  1.373
 R26  CAH  CAI  single    1.503  0.020  1.503
 R26  FAJ  CAI  single    1.338  0.020  1.338
 R26  CAI  FAL  single    1.334  0.020  1.334
 R26  CAI  FAK  single    1.338  0.020  1.338
 R26  CAU  H1   single    0.930  0.020  1.080
 R26  CAT  H2   single    0.930  0.020  1.080
 R26  CAY  H3   single    0.930  0.020  1.080
 R26  CAZ  H4   single    0.930  0.020  1.080
 R26  CAR  H5   single    0.970  0.020  1.090
 R26  CAR  H6   single    0.970  0.020  1.090
 R26  NAQ  H7   single    0.860  0.020  1.020
 R26  OAA  H8   single    0.850  0.020  0.980
 R26  CAF  H9   single    0.930  0.020  1.080
 R26  CAG  H10  single    0.930  0.020  1.080
 R26  CAM  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
 R26  CAV  CAW  N37  180.00  3.000
 R26  CAY  CAV  CAU  120.41  3.000
 R26  CAY  CAV  CAW  119.79  3.000
 R26  CAU  CAV  CAW  119.80  3.000
 R26  H1   CAU  CAT  120.35  3.000
 R26  H1   CAU  CAV  120.22  3.000
 R26  CAT  CAU  CAV  119.42  3.000
 R26  H2   CAT  CAS  119.92  3.000
 R26  H2   CAT  CAU  119.34  3.000
 R26  CAS  CAT  CAU  120.74  3.000
 R26  H3   CAY  CAZ  120.38  3.000
 R26  H3   CAY  CAV  120.19  3.000
 R26  CAZ  CAY  CAV  119.43  3.000
 R26  H4   CAZ  CAS  119.95  3.000
 R26  H4   CAZ  CAY  119.34  3.000
 R26  CAS  CAZ  CAY  120.71  3.000
 R26  CAR  CAS  CAZ  120.29  3.000
 R26  CAZ  CAS  CAT  119.28  3.000
 R26  CAR  CAS  CAT  120.40  3.000
 R26  H6   CAR  H5   106.54  3.000
 R26  H6   CAR  NAQ  110.45  3.000
 R26  H5   CAR  NAQ  110.08  3.000
 R26  H6   CAR  CAS  110.38  3.000
 R26  H5   CAR  CAS  110.41  3.000
 R26  NAQ  CAR  CAS  108.97  3.000
 R26  H7   NAQ  CAP  117.91  3.000
 R26  H7   NAQ  CAR  119.82  3.000
 R26  CAP  NAQ  CAR  122.24  3.000
 R26  NAO  CAP  CAC  119.85  3.000
 R26  NAO  CAP  NAQ  118.34  3.000
 R26  CAC  CAP  NAQ  121.81  3.000
 R26  NAD  CAC  CAB  116.96  3.000
 R26  NAD  CAC  CAP  121.37  3.000
 R26  CAB  CAC  CAP  121.67  3.000
 R26  OBA  CAB  OAA  123.48  3.000
 R26  OAA  CAB  CAC  112.89  3.000
 R26  OBA  CAB  CAC  123.64  3.000
 R26  H8   OAA  CAB  109.00  3.000
 R26  CAE  NAD  CAC  119.13  3.000
 R26  CAN  CAE  CAF  120.32  3.000
 R26  CAN  CAE  NAD  119.72  3.000
 R26  CAF  CAE  NAD  119.96  3.000
 R26  H9   CAF  CAG  120.94  3.000
 R26  H9   CAF  CAE  118.88  3.000
 R26  CAG  CAF  CAE  120.18  3.000
 R26  H10  CAG  CAH  120.83  3.000
 R26  H10  CAG  CAF  119.51  3.000
 R26  CAH  CAG  CAF  119.66  3.000
 R26  CAN  NAO  CAP  118.49  3.000
 R26  CAM  CAN  NAO  119.93  3.000
 R26  CAM  CAN  CAE  118.63  3.000
 R26  NAO  CAN  CAE  121.44  3.000
 R26  H11  CAM  CAH  121.85  3.000
 R26  H11  CAM  CAN  118.09  3.000
 R26  CAH  CAM  CAN  120.06  3.000
 R26  CAI  CAH  CAM  118.05  3.000
 R26  CAI  CAH  CAG  120.80  3.000
 R26  CAM  CAH  CAG  121.15  3.000
 R26  FAK  CAI  FAJ  106.87  3.000
 R26  FAK  CAI  FAL  107.33  3.000
 R26  FAJ  CAI  FAL  107.33  3.000
 R26  FAK  CAI  CAH  111.32  3.000
 R26  FAL  CAI  CAH  112.50  3.000
 R26  FAJ  CAI  CAH  111.22  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
 R26  CONST_01  CAS  CAT  CAU  CAV    0.00   0.0  0
 R26  CONST_02  CAS  CAZ  CAY  CAV    0.00   0.0  0
 R26  CONST_03  CAZ  CAS  CAT  CAU    0.00   0.0  0
 R26  CONST_04  CAZ  CAY  CAV  CAU    0.00   0.0  0
 R26  CONST_05  CAY  CAV  CAU  CAT    0.00   0.0  0
 R26  CONST_06  CAY  CAZ  CAS  CAT    0.00   0.0  0
 R26  CONST_07  CAE  NAD  CAC  CAP    0.00   0.0  0
 R26  CONST_08  CAE  CAN  NAO  CAP    0.00   0.0  0
 R26  CONST_09  CAM  CAN  NAO  CAP  180.00   0.0  0
 R26  CONST_10  CAF  CAE  NAD  CAC  180.00   0.0  0
 R26  CONST_11  CAN  CAE  NAD  CAC    0.00   0.0  0
 R26  CONST_12  CAN  NAO  CAP  CAC    0.00   0.0  0
 R26  CONST_13  NAO  CAP  CAC  NAD    0.00   0.0  0
 R26  CONST_14  CAG  CAF  CAE  NAD  180.00   0.0  0
 R26  CONST_15  NAO  CAN  CAE  NAD    0.00   0.0  0
 R26  CONST_16  CAM  CAN  CAE  NAD  180.00   0.0  0
 R26  CONST_17  CAH  CAG  CAF  CAE    0.00   0.0  0
 R26  CONST_18  CAH  CAM  CAN  CAE    0.00   0.0  0
 R26  CONST_19  NAO  CAN  CAE  CAF  180.00   0.0  0
 R26  CONST_20  CAM  CAN  CAE  CAF    0.00   0.0  0
 R26  CONST_21  CAM  CAH  CAG  CAF    0.00   0.0  0
 R26  CONST_22  CAN  CAE  CAF  CAG    0.00   0.0  0
 R26  CONST_23  CAN  CAM  CAH  CAG    0.00   0.0  0
 R26  CONST_24  CAH  CAM  CAN  NAO  180.00   0.0  0
 R26  CONST_25  CAT  CAU  CAV  CAW  180.00   0.0  0
 R26  CONST_26  CAZ  CAY  CAV  CAW  180.00   0.0  0
 R26  CONST_27  CAR  CAS  CAT  CAU  180.00   0.0  0
 R26  CONST_28  CAR  CAS  CAZ  CAY  180.00   0.0  0
 R26  CONST_29  NAD  CAC  CAP  NAQ  180.00   0.0  0
 R26  CONST_30  CAN  NAO  CAP  NAQ  180.00   0.0  0
 R26  CONST_31  CAE  NAD  CAC  CAB  180.00   0.0  0
 R26  CONST_32  NAO  CAP  CAC  CAB  180.00   0.0  0
 R26  CONST_33  CAI  CAH  CAG  CAF  180.00   0.0  0
 R26  CONST_34  CAI  CAH  CAM  CAN  180.00   0.0  0
 R26  CONST_35  H2   CAT  CAU  CAV  180.00   0.0  0
 R26  CONST_36  H4   CAZ  CAY  CAV  180.00   0.0  0
 R26  CONST_37  H3   CAY  CAV  CAU  180.00   0.0  0
 R26  CONST_38  H1   CAU  CAV  CAY  180.00   0.0  0
 R26  CONST_39  H9   CAF  CAE  NAD    0.00   0.0  0
 R26  CONST_40  H10  CAG  CAF  CAE  180.00   0.0  0
 R26  CONST_41  H11  CAM  CAN  CAE  180.00   0.0  0
 R26  CONST_42  CAC  CAP  NAQ  CAR  180.00   0.0  0
 R26  CONST_43  NAO  CAP  NAQ  CAR    0.00   0.0  0
 R26  CONST_44  H7   NAQ  CAP  CAC    0.00   0.0  0
 R26  CONST_45  H8   OAA  CAB  CAC  180.00   0.0  0
 R26  Var_01    NAQ  CAR  CAS  CAT   92.02  30.0  2
 R26  Var_02    CAP  NAQ  CAR  CAS  178.89  30.0  2
 R26  Var_03    OBA  CAB  CAC  CAP   -0.89  30.0  2
 R26  Var_04    FAJ  CAI  CAH  CAG  118.35  30.0  2

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
 R26  plan-1  N37  0.020
 R26  plan-1  CAW  0.020
 R26  plan-1  CAV  0.020
 R26  plan-1  CAU  0.020
 R26  plan-1  CAT  0.020
 R26  plan-1  CAY  0.020
 R26  plan-1  CAZ  0.020
 R26  plan-1  CAS  0.020
 R26  plan-1  CAR  0.020
 R26  plan-1  H1   0.020
 R26  plan-1  H2   0.020
 R26  plan-1  H3   0.020
 R26  plan-1  H4   0.020
 R26  plan-2  NAQ  0.020
 R26  plan-2  CAP  0.020
 R26  plan-2  CAC  0.020
 R26  plan-2  CAB  0.020
 R26  plan-2  NAD  0.020
 R26  plan-2  CAE  0.020
 R26  plan-2  CAF  0.020
 R26  plan-2  CAG  0.020
 R26  plan-2  NAO  0.020
 R26  plan-2  CAN  0.020
 R26  plan-2  CAM  0.020
 R26  plan-2  CAH  0.020
 R26  plan-2  CAI  0.020
 R26  plan-2  H9   0.020
 R26  plan-2  H10  0.020
 R26  plan-2  H11  0.020
 R26  plan-3  CAR  0.020
 R26  plan-3  NAQ  0.020
 R26  plan-3  CAP  0.020
 R26  plan-3  H7   0.020
 R26  plan-4  CAC  0.020
 R26  plan-4  CAB  0.020
 R26  plan-4  OAA  0.020
 R26  plan-4  OBA  0.020
 R26  plan-4  H8   0.020

