# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 15:46:40 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1F
#
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
 R57  R57  '3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid'  ligand  41  28  .  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_R57
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
 R57  FAU  F  F     0  -0.312  -5.6593   0.3759   2.0752
 R57  CAU  C  CR6   0   0.478  -5.0540   0.6546   0.9108
 R57  CAV  C  CR6   0   0.232  -5.8621   0.9777  -0.1842
 R57  OAW  O  O2    0  -0.462  -7.1860   0.9770   0.0275
 R57  CAX  C  CH3   0  -0.439  -8.0325   1.2643  -1.0702
 R57  CAY  C  CR16  0  -0.365  -5.2292   1.2698  -1.3849
 R57  CAZ  C  CR16  0  -0.301  -3.8401   1.2315  -1.4756
 R57  CAT  C  CR16  0  -0.434  -3.6849   0.6181   0.8298
 R57  CAS  C  CR6   0   0.047  -3.0541   0.9108  -0.3822
 R57  CAR  C  CH2   0  -0.318  -1.5565   0.8644  -0.4841
 R57  NAQ  N  NH1   0  -0.684  -1.0911  -0.4941  -0.2921
 R57  CAP  C  CR6   0   0.526   0.2022  -0.7990  -0.1519
 R57  CAC  C  CR6   0  -0.011   0.6569  -2.1665   0.0364
 R57  CAB  C  C     0   0.559  -0.2929  -3.3175   0.0513
 R57  OAA  O  OH1   0  -0.570   0.3079  -4.4705   0.2489
 R57  OBA  O  O     0  -0.438  -1.4877  -3.1997  -0.1045
 R57  NAD  N  N     0  -0.372   1.9130  -2.4429   0.1967
 R57  CAE  C  CR66  0   0.199   2.8150  -1.4411   0.1835
 R57  CAF  C  CR16  0  -0.287   4.1848  -1.7243   0.3592
 R57  CAG  C  CR16  0  -0.280   5.0990  -0.7105   0.3359
 R57  NAO  N  N     0  -0.483   1.0818   0.1817  -0.1794
 R57  CAN  C  CR66  0   0.299   2.3799  -0.1130  -0.0124
 R57  CAM  C  CR16  0  -0.366   3.3412   0.9228  -0.0375
 R57  CAH  C  CR6   0  -0.182   4.6650   0.6209   0.1325
 R57  CAI  C  CT    0   1.056   5.7082   1.6959   0.1172
 R57  FAJ  F  F     0  -0.312   6.3378   1.7792   1.2973
 R57  FAK  F  F     0  -0.312   6.6498   1.4464  -0.8030
 R57  FAL  F  F     0  -0.297   5.2090   2.9042  -0.1486
 R57  H1   H  HCH3  0   0.264  -9.0516   1.1893  -0.7002
 R57  H2   H  HCH3  0   0.233  -7.8702   2.2739  -1.4556
 R57  H3   H  HCH3  0   0.233  -7.8965   0.5480  -1.8840
 R57  H4   H  HCR6  0   0.292  -5.8026   1.5272  -2.2646
 R57  H5   H  HCR6  0   0.262  -3.3738   1.4621  -2.4251
 R57  H6   H  HCR6  0   0.280  -3.1091   0.3639   1.7120
 R57  H7   H  HCH2  0   0.257  -1.2376   1.2509  -1.4568
 R57  H8   H  HCH2  0   0.260  -1.1011   1.5087   0.2713
 R57  H9   H  HNH1  0   0.416  -1.7523  -1.2523  -0.3537
 R57  H10  H  HOH1  0   0.494  -0.3466  -5.1857   0.2462
 R57  H11  H  HCR6  0   0.280   4.4916  -2.7507   0.5111
 R57  H12  H  HCR6  0   0.281   6.1492  -0.9320   0.4707
 R57  H13  H  HCR6  0   0.279   2.9936   1.9347  -0.1952

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
 R57  FAU  CAU  single    1.342  0.020  1.342
 R57  OBA  CAB  double    1.211  0.020  1.211
 R57  OAA  CAB  single    1.315  0.020  1.315
 R57  CAB  CAC  single    1.492  0.020  1.492
 R57  CAU  CAT  aromatic  1.372  0.020  1.372
 R57  CAU  CAV  aromatic  1.399  0.020  1.399
 R57  OAW  CAV  single    1.341  0.020  1.341
 R57  OAW  CAX  single    1.416  0.020  1.416
 R57  CAT  CAS  aromatic  1.397  0.020  1.397
 R57  CAC  NAD  aromatic  1.296  0.020  1.296
 R57  CAC  CAP  aromatic  1.453  0.020  1.453
 R57  CAV  CAY  aromatic  1.388  0.020  1.388
 R57  NAD  CAE  aromatic  1.348  0.020  1.348
 R57  NAQ  CAP  single    1.336  0.020  1.336
 R57  NAQ  CAR  single    1.449  0.020  1.449
 R57  CAP  NAO  aromatic  1.318  0.020  1.318
 R57  CAS  CAR  single    1.502  0.020  1.502
 R57  CAS  CAZ  aromatic  1.384  0.020  1.384
 R57  CAE  CAF  aromatic  1.410  0.020  1.410
 R57  CAE  CAN  aromatic  1.411  0.020  1.411
 R57  CAY  CAZ  aromatic  1.393  0.020  1.393
 R57  CAF  CAG  aromatic  1.365  0.020  1.365
 R57  NAO  CAN  aromatic  1.342  0.020  1.342
 R57  CAN  CAM  aromatic  1.413  0.020  1.413
 R57  CAG  CAH  aromatic  1.415  0.020  1.415
 R57  CAM  CAH  aromatic  1.368  0.020  1.368
 R57  CAH  CAI  single    1.498  0.020  1.498
 R57  FAL  CAI  single    1.334  0.020  1.334
 R57  CAI  FAK  single    1.340  0.020  1.340
 R57  CAI  FAJ  single    1.340  0.020  1.340
 R57  CAX  H1   single    0.970  0.020  1.090
 R57  CAX  H2   single    0.970  0.020  1.090
 R57  CAX  H3   single    0.970  0.020  1.090
 R57  CAY  H4   single    0.930  0.020  1.080
 R57  CAZ  H5   single    0.930  0.020  1.080
 R57  CAT  H6   single    0.930  0.020  1.080
 R57  CAR  H7   single    0.970  0.020  1.090
 R57  CAR  H8   single    0.970  0.020  1.090
 R57  NAQ  H9   single    0.860  0.020  1.020
 R57  OAA  H10  single    0.850  0.020  0.980
 R57  CAF  H11  single    0.930  0.020  1.080
 R57  CAG  H12  single    0.930  0.020  1.080
 R57  CAM  H13  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
 R57  CAT  CAU  CAV  122.44  3.000
 R57  CAV  CAU  FAU  117.83  3.000
 R57  CAT  CAU  FAU  119.73  3.000
 R57  CAY  CAV  OAW  125.93  3.000
 R57  CAY  CAV  CAU  117.53  3.000
 R57  OAW  CAV  CAU  116.53  3.000
 R57  CAX  OAW  CAV  117.90  3.000
 R57  H3   CAX  H2   108.93  3.000
 R57  H3   CAX  H1   108.97  3.000
 R57  H2   CAX  H1   108.85  3.000
 R57  H3   CAX  OAW  111.72  3.000
 R57  H2   CAX  OAW  111.85  3.000
 R57  H1   CAX  OAW  106.43  3.000
 R57  H4   CAY  CAZ  118.85  3.000
 R57  H4   CAY  CAV  120.79  3.000
 R57  CAZ  CAY  CAV  120.35  3.000
 R57  H5   CAZ  CAS  119.84  3.000
 R57  H5   CAZ  CAY  118.74  3.000
 R57  CAS  CAZ  CAY  121.42  3.000
 R57  H6   CAT  CAS  121.02  3.000
 R57  H6   CAT  CAU  119.24  3.000
 R57  CAS  CAT  CAU  119.74  3.000
 R57  CAR  CAS  CAT  120.17  3.000
 R57  CAR  CAS  CAZ  121.31  3.000
 R57  CAT  CAS  CAZ  118.51  3.000
 R57  H8   CAR  H7   106.56  3.000
 R57  H8   CAR  NAQ  109.12  3.000
 R57  H7   CAR  NAQ  110.82  3.000
 R57  H8   CAR  CAS  110.52  3.000
 R57  H7   CAR  CAS  109.88  3.000
 R57  NAQ  CAR  CAS  109.89  3.000
 R57  H9   NAQ  CAP  118.02  3.000
 R57  H9   NAQ  CAR  119.11  3.000
 R57  CAP  NAQ  CAR  122.61  3.000
 R57  NAO  CAP  CAC  119.62  3.000
 R57  NAO  CAP  NAQ  118.30  3.000
 R57  CAC  CAP  NAQ  122.08  3.000
 R57  NAD  CAC  CAB  116.81  3.000
 R57  NAD  CAC  CAP  121.32  3.000
 R57  CAB  CAC  CAP  121.86  3.000
 R57  OBA  CAB  OAA  123.75  3.000
 R57  OAA  CAB  CAC  112.76  3.000
 R57  OBA  CAB  CAC  123.49  3.000
 R57  H10  OAA  CAB  109.75  3.000
 R57  CAE  NAD  CAC  119.26  3.000
 R57  CAN  CAE  CAF  120.39  3.000
 R57  CAN  CAE  NAD  119.63  3.000
 R57  CAF  CAE  NAD  119.98  3.000
 R57  H11  CAF  CAG  121.12  3.000
 R57  H11  CAF  CAE  118.92  3.000
 R57  CAG  CAF  CAE  119.96  3.000
 R57  H12  CAG  CAH  120.56  3.000
 R57  H12  CAG  CAF  119.73  3.000
 R57  CAH  CAG  CAF  119.71  3.000
 R57  CAN  NAO  CAP  118.68  3.000
 R57  CAM  CAN  NAO  119.67  3.000
 R57  CAM  CAN  CAE  118.84  3.000
 R57  NAO  CAN  CAE  121.49  3.000
 R57  H13  CAM  CAH  122.38  3.000
 R57  H13  CAM  CAN  118.01  3.000
 R57  CAH  CAM  CAN  119.61  3.000
 R57  CAI  CAH  CAM  120.94  3.000
 R57  CAI  CAH  CAG  117.58  3.000
 R57  CAM  CAH  CAG  121.48  3.000
 R57  FAL  CAI  FAK  107.14  3.000
 R57  FAK  CAI  FAJ  106.63  3.000
 R57  FAL  CAI  FAJ  107.16  3.000
 R57  FAJ  CAI  CAH  111.27  3.000
 R57  FAK  CAI  CAH  111.27  3.000
 R57  FAL  CAI  CAH  113.04  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
 R57  CONST_01  CAZ  CAS  CAT  CAU     0.00   0.0  0
 R57  CONST_02  CAZ  CAY  CAV  CAU     0.00   0.0  0
 R57  CONST_03  CAS  CAT  CAU  CAV     0.00   0.0  0
 R57  CONST_04  CAS  CAZ  CAY  CAV     0.00   0.0  0
 R57  CONST_05  CAT  CAU  CAV  CAY     0.00   0.0  0
 R57  CONST_06  CAT  CAS  CAZ  CAY     0.00   0.0  0
 R57  CONST_07  CAE  NAD  CAC  CAP     0.00   0.0  0
 R57  CONST_08  CAE  CAN  NAO  CAP     0.00   0.0  0
 R57  CONST_09  CAM  CAN  NAO  CAP   180.00   0.0  0
 R57  CONST_10  CAF  CAE  NAD  CAC   180.00   0.0  0
 R57  CONST_11  CAN  CAE  NAD  CAC     0.00   0.0  0
 R57  CONST_12  CAN  NAO  CAP  CAC     0.00   0.0  0
 R57  CONST_13  NAO  CAP  CAC  NAD     0.00   0.0  0
 R57  CONST_14  CAG  CAF  CAE  NAD   180.00   0.0  0
 R57  CONST_15  NAO  CAN  CAE  NAD     0.00   0.0  0
 R57  CONST_16  CAM  CAN  CAE  NAD   180.00   0.0  0
 R57  CONST_17  CAH  CAG  CAF  CAE     0.00   0.0  0
 R57  CONST_18  CAH  CAM  CAN  CAE     0.00   0.0  0
 R57  CONST_19  NAO  CAN  CAE  CAF   180.00   0.0  0
 R57  CONST_20  CAM  CAN  CAE  CAF     0.00   0.0  0
 R57  CONST_21  CAM  CAH  CAG  CAF     0.00   0.0  0
 R57  CONST_22  CAN  CAE  CAF  CAG     0.00   0.0  0
 R57  CONST_23  CAN  CAM  CAH  CAG     0.00   0.0  0
 R57  CONST_24  CAH  CAM  CAN  NAO   180.00   0.0  0
 R57  CONST_25  CAS  CAT  CAU  FAU   180.00   0.0  0
 R57  CONST_26  CAY  CAV  CAU  FAU   180.00   0.0  0
 R57  CONST_27  CAR  CAS  CAT  CAU   180.00   0.0  0
 R57  CONST_28  CAT  CAU  CAV  OAW   180.00   0.0  0
 R57  CONST_29  CAZ  CAY  CAV  OAW   180.00   0.0  0
 R57  CONST_30  CAR  CAS  CAZ  CAY   180.00   0.0  0
 R57  CONST_31  NAD  CAC  CAP  NAQ   180.00   0.0  0
 R57  CONST_32  CAN  NAO  CAP  NAQ   180.00   0.0  0
 R57  CONST_33  CAE  NAD  CAC  CAB   180.00   0.0  0
 R57  CONST_34  NAO  CAP  CAC  CAB   180.00   0.0  0
 R57  CONST_35  CAI  CAH  CAG  CAF   180.00   0.0  0
 R57  CONST_36  CAI  CAH  CAM  CAN   180.00   0.0  0
 R57  CONST_37  H4   CAY  CAV  CAU   180.00   0.0  0
 R57  CONST_38  H6   CAT  CAU  CAV   180.00   0.0  0
 R57  CONST_39  H5   CAZ  CAY  CAV   180.00   0.0  0
 R57  CONST_40  H11  CAF  CAE  NAD     0.00   0.0  0
 R57  CONST_41  H12  CAG  CAF  CAE   180.00   0.0  0
 R57  CONST_42  H13  CAM  CAN  CAE   180.00   0.0  0
 R57  CONST_43  CAC  CAP  NAQ  CAR   180.00   0.0  0
 R57  CONST_44  NAO  CAP  NAQ  CAR     0.00   0.0  0
 R57  CONST_45  H9   NAQ  CAP  CAC     0.00   0.0  0
 R57  CONST_46  H10  OAA  CAB  CAC   180.00   0.0  0
 R57  Var_01    CAY  CAV  OAW  CAX     1.74  30.0  2
 R57  Var_02    NAQ  CAR  CAS  CAZ  -114.06  30.0  2
 R57  Var_03    CAP  NAQ  CAR  CAS  -170.73  30.0  1
 R57  Var_04    OBA  CAB  CAC  CAP     0.85  30.0  1
 R57  Var_05    FAL  CAI  CAH  CAG   176.77  30.0  2
 R57  Var_06    H1   CAX  OAW  CAV   178.60  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
 R57  plan-1  FAU  0.020
 R57  plan-1  CAU  0.020
 R57  plan-1  CAV  0.020
 R57  plan-1  OAW  0.020
 R57  plan-1  CAY  0.020
 R57  plan-1  CAZ  0.020
 R57  plan-1  CAT  0.020
 R57  plan-1  CAS  0.020
 R57  plan-1  CAR  0.020
 R57  plan-1  H4   0.020
 R57  plan-1  H5   0.020
 R57  plan-1  H6   0.020
 R57  plan-2  NAQ  0.020
 R57  plan-2  CAP  0.020
 R57  plan-2  CAC  0.020
 R57  plan-2  CAB  0.020
 R57  plan-2  NAD  0.020
 R57  plan-2  CAE  0.020
 R57  plan-2  CAF  0.020
 R57  plan-2  CAG  0.020
 R57  plan-2  NAO  0.020
 R57  plan-2  CAN  0.020
 R57  plan-2  CAM  0.020
 R57  plan-2  CAH  0.020
 R57  plan-2  CAI  0.020
 R57  plan-2  H11  0.020
 R57  plan-2  H12  0.020
 R57  plan-2  H13  0.020
 R57  plan-3  CAR  0.020
 R57  plan-3  NAQ  0.020
 R57  plan-3  CAP  0.020
 R57  plan-3  H9   0.020
 R57  plan-4  CAC  0.020
 R57  plan-4  CAB  0.020
 R57  plan-4  OAA  0.020
 R57  plan-4  OBA  0.020
 R57  plan-4  H10  0.020

