# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:03:25 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc2ccc(cc2nc1NCc3ccc(F)cc3)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
 36C  36C  '3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid'  ligand  37  26  .  2021-08-04  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_36C
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
 36C  FAW  F  F     0  -0.311  -7.6903  -1.4066  -0.0488
 36C  CAV  C  CR6   0   0.527  -6.3515  -1.3381  -0.0340
 36C  CAY  C  CR16  0  -0.380  -5.6955  -1.3129   1.1816
 36C  CAZ  C  CR16  0  -0.247  -4.3102  -1.2486   1.1850
 36C  CAU  C  CR16  0  -0.378  -5.6703  -1.3011  -1.2353
 36C  CAT  C  CR16  0  -0.246  -4.2855  -1.2366  -1.2089
 36C  CAS  C  CR6   0   0.040  -3.5895  -1.2146  -0.0045
 36C  CAR  C  CH2   0  -0.301  -2.0910  -1.1114   0.0111
 36C  NAQ  N  NH1   0  -0.678  -1.7029   0.2836   0.0236
 36C  CAP  C  CR6   0   0.526  -0.4233   0.6678   0.0201
 36C  CAC  C  CR6   0  -0.005  -0.0394   2.0704   0.0405
 36C  CAB  C  C     0   0.564  -1.0560   3.1604   0.0774
 36C  OAA  O  O     0  -0.434  -2.2499   2.9649   0.0823
 36C  OBA  O  OH1   0  -0.557  -0.5188   4.3623   0.1069
 36C  NAD  N  N     0  -0.369   1.2046   2.4291   0.0314
 36C  CAE  C  CR66  0   0.200   2.1624   1.4788   0.0035
 36C  CAF  C  CR16  0  -0.266   3.5195   1.8478  -0.0083
 36C  CAG  C  CR16  0  -0.282   4.4934   0.8869  -0.0334
 36C  NAO  N  N     0  -0.483   0.5059  -0.2636  -0.0023
 36C  CAN  C  CR66  0   0.299   1.7947   0.1149  -0.0112
 36C  CAM  C  CR16  0  -0.330   2.8124  -0.8587  -0.0360
 36C  CAH  C  CR6   0  -0.176   4.1296  -0.4753  -0.0468
 36C  CAI  C  CT    0   1.056   5.1782  -1.5510  -0.0748
 36C  FAJ  F  F     0  -0.307   5.0579  -2.3179  -1.1646
 36C  FAK  F  F     0  -0.297   6.4174  -1.0573  -0.0722
 36C  FAL  F  F     0  -0.307   5.0709  -2.3623   0.9837
 36C  H1   H  HCR6  0   0.261  -6.2539  -1.3461   2.1072
 36C  H2   H  HCR6  0   0.243  -3.7872  -1.2314   2.1330
 36C  H3   H  HCR6  0   0.259  -6.2084  -1.3258  -2.1730
 36C  H4   H  HCR6  0   0.241  -3.7422  -1.2084  -2.1451
 36C  H5   H  HCH2  0   0.244  -1.6818  -1.6224   0.8870
 36C  H6   H  HCH2  0   0.245  -1.6651  -1.6103  -0.8633
 36C  H7   H  HNH1  0   0.412  -2.4135   0.9972   0.0454
 36C  H8   H  HOH1  0   0.468  -1.2258   5.0208   0.1396
 36C  H9   H  HCR6  0   0.256   3.7750   2.8988   0.0020
 36C  H10  H  HCR6  0   0.255   5.5320   1.1829  -0.0420
 36C  H11  H  HCR6  0   0.256   2.5182  -1.9007  -0.0448

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
 36C  OAA  CAB  double    1.210  0.020  1.210
 36C  OBA  CAB  single    1.317  0.020  1.317
 36C  CAB  CAC  single    1.491  0.020  1.491
 36C  CAU  CAT  aromatic  1.387  0.020  1.387
 36C  CAU  CAV  aromatic  1.382  0.020  1.382
 36C  FAW  CAV  single    1.341  0.020  1.341
 36C  CAT  CAS  aromatic  1.391  0.020  1.391
 36C  CAV  CAY  aromatic  1.381  0.020  1.381
 36C  CAC  NAD  aromatic  1.295  0.020  1.295
 36C  CAC  CAP  aromatic  1.454  0.020  1.454
 36C  NAD  CAE  aromatic  1.350  0.020  1.350
 36C  NAQ  CAP  single    1.336  0.020  1.336
 36C  NAQ  CAR  single    1.448  0.020  1.448
 36C  CAS  CAR  single    1.502  0.020  1.502
 36C  CAS  CAZ  aromatic  1.391  0.020  1.391
 36C  CAY  CAZ  aromatic  1.387  0.020  1.387
 36C  CAP  NAO  aromatic  1.316  0.020  1.316
 36C  CAE  CAF  aromatic  1.406  0.020  1.406
 36C  CAE  CAN  aromatic  1.413  0.020  1.413
 36C  CAF  CAG  aromatic  1.368  0.020  1.368
 36C  NAO  CAN  aromatic  1.343  0.020  1.343
 36C  CAN  CAM  aromatic  1.409  0.020  1.409
 36C  CAG  CAH  aromatic  1.410  0.020  1.410
 36C  CAM  CAH  aromatic  1.372  0.020  1.372
 36C  CAH  CAI  single    1.502  0.020  1.502
 36C  FAL  CAI  single    1.338  0.020  1.338
 36C  CAI  FAK  single    1.334  0.020  1.334
 36C  CAI  FAJ  single    1.338  0.020  1.338
 36C  CAY  H1   single    0.930  0.020  1.080
 36C  CAZ  H2   single    0.930  0.020  1.080
 36C  CAU  H3   single    0.930  0.020  1.080
 36C  CAT  H4   single    0.930  0.020  1.080
 36C  CAR  H5   single    0.970  0.020  1.090
 36C  CAR  H6   single    0.970  0.020  1.090
 36C  NAQ  H7   single    0.860  0.020  1.020
 36C  OBA  H8   single    0.850  0.020  0.980
 36C  CAF  H9   single    0.930  0.020  1.080
 36C  CAG  H10  single    0.930  0.020  1.080
 36C  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
 36C  CAU  CAV  CAY  122.04  3.000
 36C  CAY  CAV  FAW  119.00  3.000
 36C  CAU  CAV  FAW  118.96  3.000
 36C  H1   CAY  CAZ  121.00  3.000
 36C  H1   CAY  CAV  120.49  3.000
 36C  CAZ  CAY  CAV  118.51  3.000
 36C  H2   CAZ  CAS  119.86  3.000
 36C  H2   CAZ  CAY  119.04  3.000
 36C  CAS  CAZ  CAY  121.10  3.000
 36C  H3   CAU  CAT  120.96  3.000
 36C  H3   CAU  CAV  120.53  3.000
 36C  CAT  CAU  CAV  118.50  3.000
 36C  H4   CAT  CAS  119.81  3.000
 36C  H4   CAT  CAU  119.07  3.000
 36C  CAS  CAT  CAU  121.12  3.000
 36C  CAR  CAS  CAT  120.61  3.000
 36C  CAR  CAS  CAZ  120.64  3.000
 36C  CAT  CAS  CAZ  118.73  3.000
 36C  H6   CAR  H5   106.36  3.000
 36C  H6   CAR  NAQ  110.01  3.000
 36C  H5   CAR  NAQ  110.06  3.000
 36C  H6   CAR  CAS  110.43  3.000
 36C  H5   CAR  CAS  110.45  3.000
 36C  NAQ  CAR  CAS  109.49  3.000
 36C  H7   NAQ  CAP  118.16  3.000
 36C  H7   NAQ  CAR  119.58  3.000
 36C  CAP  NAQ  CAR  122.26  3.000
 36C  NAO  CAP  CAC  119.77  3.000
 36C  NAO  CAP  NAQ  118.22  3.000
 36C  CAC  CAP  NAQ  122.01  3.000
 36C  NAD  CAC  CAB  116.92  3.000
 36C  NAD  CAC  CAP  121.38  3.000
 36C  CAB  CAC  CAP  121.70  3.000
 36C  OBA  CAB  OAA  123.36  3.000
 36C  OBA  CAB  CAC  112.94  3.000
 36C  OAA  CAB  CAC  123.70  3.000
 36C  H8   OBA  CAB  108.92  3.000
 36C  CAE  NAD  CAC  119.14  3.000
 36C  CAN  CAE  CAF  120.29  3.000
 36C  CAN  CAE  NAD  119.69  3.000
 36C  CAF  CAE  NAD  120.01  3.000
 36C  H9   CAF  CAG  120.95  3.000
 36C  H9   CAF  CAE  118.87  3.000
 36C  CAG  CAF  CAE  120.18  3.000
 36C  H10  CAG  CAH  120.85  3.000
 36C  H10  CAG  CAF  119.48  3.000
 36C  CAH  CAG  CAF  119.67  3.000
 36C  CAN  NAO  CAP  118.57  3.000
 36C  CAM  CAN  NAO  119.91  3.000
 36C  CAM  CAN  CAE  118.65  3.000
 36C  NAO  CAN  CAE  121.45  3.000
 36C  H11  CAM  CAH  121.99  3.000
 36C  H11  CAM  CAN  117.97  3.000
 36C  CAH  CAM  CAN  120.05  3.000
 36C  CAI  CAH  CAM  118.04  3.000
 36C  CAI  CAH  CAG  120.79  3.000
 36C  CAM  CAH  CAG  121.17  3.000
 36C  FAL  CAI  FAK  107.29  3.000
 36C  FAK  CAI  FAJ  107.29  3.000
 36C  FAL  CAI  FAJ  106.84  3.000
 36C  FAJ  CAI  CAH  111.27  3.000
 36C  FAK  CAI  CAH  112.54  3.000
 36C  FAL  CAI  CAH  111.31  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
 36C  CONST_01  CAS  CAT  CAU  CAV     0.00   0.0  0
 36C  CONST_02  CAS  CAZ  CAY  CAV     0.00   0.0  0
 36C  CONST_03  CAT  CAU  CAV  CAY     0.00   0.0  0
 36C  CONST_04  CAT  CAS  CAZ  CAY     0.00   0.0  0
 36C  CONST_05  CAU  CAT  CAS  CAZ     0.00   0.0  0
 36C  CONST_06  CAU  CAV  CAY  CAZ     0.00   0.0  0
 36C  CONST_07  CAE  NAD  CAC  CAP     0.00   0.0  0
 36C  CONST_08  CAE  CAN  NAO  CAP     0.00   0.0  0
 36C  CONST_09  CAM  CAN  NAO  CAP   180.00   0.0  0
 36C  CONST_10  CAF  CAE  NAD  CAC   180.00   0.0  0
 36C  CONST_11  CAN  CAE  NAD  CAC     0.00   0.0  0
 36C  CONST_12  CAN  NAO  CAP  CAC     0.00   0.0  0
 36C  CONST_13  NAO  CAP  CAC  NAD     0.00   0.0  0
 36C  CONST_14  CAG  CAF  CAE  NAD   180.00   0.0  0
 36C  CONST_15  NAO  CAN  CAE  NAD     0.00   0.0  0
 36C  CONST_16  CAM  CAN  CAE  NAD   180.00   0.0  0
 36C  CONST_17  CAH  CAG  CAF  CAE     0.00   0.0  0
 36C  CONST_18  CAH  CAM  CAN  CAE     0.00   0.0  0
 36C  CONST_19  NAO  CAN  CAE  CAF   180.00   0.0  0
 36C  CONST_20  CAM  CAN  CAE  CAF     0.00   0.0  0
 36C  CONST_21  CAM  CAH  CAG  CAF     0.00   0.0  0
 36C  CONST_22  CAN  CAE  CAF  CAG     0.00   0.0  0
 36C  CONST_23  CAN  CAM  CAH  CAG     0.00   0.0  0
 36C  CONST_24  CAH  CAM  CAN  NAO   180.00   0.0  0
 36C  CONST_25  CAT  CAU  CAV  FAW   180.00   0.0  0
 36C  CONST_26  CAZ  CAY  CAV  FAW   180.00   0.0  0
 36C  CONST_27  CAR  CAS  CAZ  CAY   180.00   0.0  0
 36C  CONST_28  CAR  CAS  CAT  CAU   180.00   0.0  0
 36C  CONST_29  NAD  CAC  CAP  NAQ   180.00   0.0  0
 36C  CONST_30  CAN  NAO  CAP  NAQ   180.00   0.0  0
 36C  CONST_31  CAE  NAD  CAC  CAB   180.00   0.0  0
 36C  CONST_32  NAO  CAP  CAC  CAB   180.00   0.0  0
 36C  CONST_33  CAI  CAH  CAG  CAF   180.00   0.0  0
 36C  CONST_34  CAI  CAH  CAM  CAN   180.00   0.0  0
 36C  CONST_35  H4   CAT  CAU  CAV   180.00   0.0  0
 36C  CONST_36  H2   CAZ  CAY  CAV   180.00   0.0  0
 36C  CONST_37  H3   CAU  CAV  CAY   180.00   0.0  0
 36C  CONST_38  H1   CAY  CAV  CAU   180.00   0.0  0
 36C  CONST_39  H9   CAF  CAE  NAD     0.00   0.0  0
 36C  CONST_40  H10  CAG  CAF  CAE   180.00   0.0  0
 36C  CONST_41  H11  CAM  CAN  CAE   180.00   0.0  0
 36C  CONST_42  CAC  CAP  NAQ  CAR   180.00   0.0  0
 36C  CONST_43  NAO  CAP  NAQ  CAR     0.00   0.0  0
 36C  CONST_44  H7   NAQ  CAP  CAC     0.00   0.0  0
 36C  CONST_45  H8   OBA  CAB  CAC   180.00   0.0  0
 36C  Var_01    NAQ  CAR  CAS  CAZ   -88.94  30.0  2
 36C  Var_02    CAP  NAQ  CAR  CAS  -179.05  30.0  1
 36C  Var_03    OAA  CAB  CAC  CAP    -0.61  30.0  3
 36C  Var_04    FAL  CAI  CAH  CAG   121.07  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
 36C  plan-1  FAW  0.020
 36C  plan-1  CAV  0.020
 36C  plan-1  CAY  0.020
 36C  plan-1  CAZ  0.020
 36C  plan-1  CAU  0.020
 36C  plan-1  CAT  0.020
 36C  plan-1  CAS  0.020
 36C  plan-1  CAR  0.020
 36C  plan-1  H1   0.020
 36C  plan-1  H2   0.020
 36C  plan-1  H3   0.020
 36C  plan-1  H4   0.020
 36C  plan-2  NAQ  0.020
 36C  plan-2  CAP  0.020
 36C  plan-2  CAC  0.020
 36C  plan-2  CAB  0.020
 36C  plan-2  NAD  0.020
 36C  plan-2  CAE  0.020
 36C  plan-2  CAF  0.020
 36C  plan-2  CAG  0.020
 36C  plan-2  NAO  0.020
 36C  plan-2  CAN  0.020
 36C  plan-2  CAM  0.020
 36C  plan-2  CAH  0.020
 36C  plan-2  CAI  0.020
 36C  plan-2  H9   0.020
 36C  plan-2  H10  0.020
 36C  plan-2  H11  0.020
 36C  plan-3  CAR  0.020
 36C  plan-3  NAQ  0.020
 36C  plan-3  CAP  0.020
 36C  plan-3  H7   0.020
 36C  plan-4  CAC  0.020
 36C  plan-4  CAB  0.020
 36C  plan-4  OAA  0.020
 36C  plan-4  OBA  0.020
 36C  plan-4  H8   0.020

