# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 05:18:54 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C(F)(F)F)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
 Y22  Y22  '6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid'  ligand  39  29  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y22
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
 Y22  F29  F  F      0  -0.313   7.2192  -1.3694   1.5022
 Y22  CAW  C  CT     0   1.050   6.8909  -0.7991   0.3341
 Y22  F27  F  F      0  -0.315   7.3685   0.4549   0.3787
 Y22  F28  F  F      0  -0.303   7.5732  -1.4396  -0.6196
 Y22  CAV  C  CR6    0  -0.207   5.4142  -0.8180   0.1011
 Y22  CAU  C  CR16   0  -0.254   4.5695  -0.3565   1.1086
 Y22  CAT  C  CR16   0  -0.273   3.2016  -0.3401   0.9090
 Y22  CAS  C  CR6    0   0.081   2.6514  -0.7808  -0.2943
 Y22  CAZ  C  CR16   0  -0.296   3.5037  -1.2347  -1.2910
 Y22  CAY  C  CR16   0  -0.265   4.8792  -1.2571  -1.1003
 Y22  CAR  C  CH2    0  -0.316   1.1616  -0.7758  -0.4992
 Y22  NAQ  N  NH1    0  -0.689   0.6317   0.5465  -0.2842
 Y22  CAP  C  CR6    0   0.493  -0.6737   0.7959  -0.1487
 Y22  NAO  N  N      0  -0.495  -1.5261  -0.2050  -0.1918
 Y22  CAN  C  CR66   0   0.286  -2.8339   0.0741  -0.0232
 Y22  CAM  C  CR16   0  -0.376  -3.7824  -0.9693  -0.0595
 Y22  CAH  C  CR6    0  -0.191  -5.1143  -0.6878   0.1101
 Y22  CAI  C  CT     0   1.052  -6.1420  -1.7749   0.0820
 Y22  FAK  F  F      0  -0.315  -6.7782  -1.8808   1.2582
 Y22  FAJ  F  F      0  -0.314  -7.0868  -1.5341  -0.8392
 Y22  FAL  F  F      0  -0.300  -5.6267  -2.9757  -0.1921
 Y22  CAG  C  CR16   0  -0.287  -5.5596   0.6333   0.3238
 Y22  CAF  C  CR16   0  -0.297  -4.6495   1.6562   0.3578
 Y22  CAE  C  CR66   0   0.190  -3.2794   1.3939   0.1836
 Y22  NAD  N  N      0  -0.383  -2.3876   2.4193   0.2101
 Y22  CAC  C  CR6    0  -0.068  -1.1287   2.1713   0.0520
 Y22  CAB  C  C      0   0.440  -0.1703   3.3732   0.0777
 Y22  OAA  O  O      0  -0.588   1.0337   3.1345  -0.1785
 Y22  OBA  O  OC    -1  -0.558  -0.6699   4.4689   0.3436
 Y22  H1   H  HCR6   0   0.275   4.9680  -0.0101   2.0535
 Y22  H2   H  HCR6   0   0.266   2.5566   0.0152   1.7030
 Y22  H3   H  HCR6   0   0.266   3.0958  -1.5763  -2.2339
 Y22  H4   H  HCR6   0   0.271   5.5124  -1.6152  -1.9002
 Y22  H5   H  HCH2   0   0.250   0.9226  -1.1440  -1.5025
 Y22  H6   H  HCH2   0   0.258   0.6922  -1.4724   0.2011
 Y22  H7   H  HNH1   0   0.414   1.2133   1.3838  -0.3381
 Y22  H8   H  HCR6   0   0.269  -3.4230  -1.9762  -0.2258
 Y22  H9   H  HCR6   0   0.272  -6.6116   0.8466   0.4592
 Y22  H10  H  HCR6   0   0.269  -4.9688   2.6778   0.5192

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
 Y22  OAA  CAB  deloc     1.254  0.020  1.254
 Y22  OBA  CAB  deloc     1.233  0.020  1.233
 Y22  CAB  CAC  single    1.537  0.020  1.537
 Y22  F28  CAW  single    1.336  0.020  1.336
 Y22  CAC  NAD  aromatic  1.293  0.020  1.293
 Y22  CAC  CAP  aromatic  1.463  0.020  1.463
 Y22  NAD  CAE  aromatic  1.359  0.020  1.359
 Y22  CAU  CAT  aromatic  1.383  0.020  1.383
 Y22  CAU  CAV  aromatic  1.393  0.020  1.393
 Y22  CAT  CAS  aromatic  1.395  0.020  1.395
 Y22  NAQ  CAP  single    1.336  0.020  1.336
 Y22  NAQ  CAR  single    1.441  0.020  1.441
 Y22  CAP  NAO  aromatic  1.315  0.020  1.315
 Y22  CAW  CAV  single    1.495  0.020  1.495
 Y22  CAW  F27  single    1.343  0.020  1.343
 Y22  CAW  F29  single    1.341  0.020  1.341
 Y22  CAV  CAY  aromatic  1.387  0.020  1.387
 Y22  CAE  CAF  aromatic  1.406  0.020  1.406
 Y22  CAE  CAN  aromatic  1.408  0.020  1.408
 Y22  CAF  CAG  aromatic  1.370  0.020  1.370
 Y22  CAS  CAR  single    1.504  0.020  1.504
 Y22  CAS  CAZ  aromatic  1.388  0.020  1.388
 Y22  NAO  CAN  aromatic  1.348  0.020  1.348
 Y22  CAN  CAM  aromatic  1.411  0.020  1.411
 Y22  CAY  CAZ  aromatic  1.389  0.020  1.389
 Y22  CAG  CAH  aromatic  1.410  0.020  1.410
 Y22  CAM  CAH  aromatic  1.372  0.020  1.372
 Y22  CAH  CAI  single    1.496  0.020  1.496
 Y22  FAL  CAI  single    1.335  0.020  1.335
 Y22  CAI  FAK  single    1.341  0.020  1.341
 Y22  CAI  FAJ  single    1.341  0.020  1.341
 Y22  CAU  H1   single    0.930  0.020  1.080
 Y22  CAT  H2   single    0.930  0.020  1.080
 Y22  CAZ  H3   single    0.930  0.020  1.080
 Y22  CAY  H4   single    0.930  0.020  1.080
 Y22  CAR  H5   single    0.970  0.020  1.090
 Y22  CAR  H6   single    0.970  0.020  1.090
 Y22  NAQ  H7   single    0.860  0.020  1.020
 Y22  CAM  H8   single    0.930  0.020  1.080
 Y22  CAG  H9   single    0.930  0.020  1.080
 Y22  CAF  H10  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
 Y22  CAV  CAW  F28  112.77  3.000
 Y22  CAV  CAW  F27  111.61  3.000
 Y22  F28  CAW  F27  106.85  3.000
 Y22  F27  CAW  F29  106.34  3.000
 Y22  CAV  CAW  F29  111.85  3.000
 Y22  F28  CAW  F29  107.03  3.000
 Y22  CAY  CAV  CAU  119.83  3.000
 Y22  CAY  CAV  CAW  121.34  3.000
 Y22  CAU  CAV  CAW  118.81  3.000
 Y22  H1   CAU  CAT  119.11  3.000
 Y22  H1   CAU  CAV  120.93  3.000
 Y22  CAT  CAU  CAV  119.96  3.000
 Y22  H2   CAT  CAS  120.09  3.000
 Y22  H2   CAT  CAU  119.17  3.000
 Y22  CAS  CAT  CAU  120.74  3.000
 Y22  CAR  CAS  CAZ  120.78  3.000
 Y22  CAZ  CAS  CAT  118.73  3.000
 Y22  CAR  CAS  CAT  120.49  3.000
 Y22  H3   CAZ  CAY  119.19  3.000
 Y22  H3   CAZ  CAS  119.82  3.000
 Y22  CAY  CAZ  CAS  120.99  3.000
 Y22  H4   CAY  CAZ  118.93  3.000
 Y22  H4   CAY  CAV  121.33  3.000
 Y22  CAZ  CAY  CAV  119.74  3.000
 Y22  H6   CAR  H5   106.19  3.000
 Y22  H6   CAR  NAQ  109.35  3.000
 Y22  H5   CAR  NAQ  111.41  3.000
 Y22  H6   CAR  CAS  109.62  3.000
 Y22  H5   CAR  CAS  109.87  3.000
 Y22  NAQ  CAR  CAS  110.31  3.000
 Y22  H7   NAQ  CAP  114.14  3.000
 Y22  H7   NAQ  CAR  122.37  3.000
 Y22  CAP  NAQ  CAR  123.08  3.000
 Y22  CAC  CAP  NAO  121.23  3.000
 Y22  NAO  CAP  NAQ  119.20  3.000
 Y22  CAC  CAP  NAQ  119.57  3.000
 Y22  CAN  NAO  CAP  117.84  3.000
 Y22  CAE  CAN  CAM  118.97  3.000
 Y22  CAM  CAN  NAO  119.74  3.000
 Y22  CAE  CAN  NAO  121.29  3.000
 Y22  H8   CAM  CAH  122.17  3.000
 Y22  H8   CAM  CAN  117.97  3.000
 Y22  CAH  CAM  CAN  119.86  3.000
 Y22  CAG  CAH  CAI  117.81  3.000
 Y22  CAI  CAH  CAM  121.02  3.000
 Y22  CAG  CAH  CAM  121.17  3.000
 Y22  FAL  CAI  FAJ  107.00  3.000
 Y22  FAJ  CAI  FAK  106.39  3.000
 Y22  FAL  CAI  FAK  106.98  3.000
 Y22  FAJ  CAI  CAH  111.49  3.000
 Y22  FAK  CAI  CAH  111.51  3.000
 Y22  FAL  CAI  CAH  113.09  3.000
 Y22  H9   CAG  CAF  119.73  3.000
 Y22  H9   CAG  CAH  120.71  3.000
 Y22  CAF  CAG  CAH  119.57  3.000
 Y22  H10  CAF  CAE  118.82  3.000
 Y22  H10  CAF  CAG  120.83  3.000
 Y22  CAE  CAF  CAG  120.35  3.000
 Y22  NAD  CAE  CAF  119.75  3.000
 Y22  CAF  CAE  CAN  120.09  3.000
 Y22  NAD  CAE  CAN  120.15  3.000
 Y22  CAC  NAD  CAE  119.46  3.000
 Y22  CAB  CAC  NAD  117.07  3.000
 Y22  NAD  CAC  CAP  120.00  3.000
 Y22  CAB  CAC  CAP  122.93  3.000
 Y22  OBA  CAB  OAA  127.02  3.000
 Y22  OBA  CAB  CAC  116.47  3.000
 Y22  OAA  CAB  CAC  116.51  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
 Y22  CONST_01  CAS  CAT  CAU  CAV     0.00   0.0  0
 Y22  CONST_02  CAS  CAZ  CAY  CAV     0.00   0.0  0
 Y22  CONST_03  CAZ  CAS  CAT  CAU     0.00   0.0  0
 Y22  CONST_04  CAZ  CAY  CAV  CAU     0.00   0.0  0
 Y22  CONST_05  CAY  CAV  CAU  CAT     0.00   0.0  0
 Y22  CONST_06  CAY  CAZ  CAS  CAT     0.00   0.0  0
 Y22  CONST_07  CAE  NAD  CAC  CAP     0.00   0.0  0
 Y22  CONST_08  CAE  CAN  NAO  CAP     0.00   0.0  0
 Y22  CONST_09  CAM  CAN  NAO  CAP   180.00   0.0  0
 Y22  CONST_10  NAD  CAC  CAP  NAO     0.00   0.0  0
 Y22  CONST_11  NAD  CAE  CAN  NAO     0.00   0.0  0
 Y22  CONST_12  CAF  CAE  CAN  NAO   180.00   0.0  0
 Y22  CONST_13  CAH  CAM  CAN  NAO   180.00   0.0  0
 Y22  CONST_14  CAC  NAD  CAE  CAN     0.00   0.0  0
 Y22  CONST_15  CAG  CAF  CAE  CAN     0.00   0.0  0
 Y22  CONST_16  CAC  CAP  NAO  CAN     0.00   0.0  0
 Y22  CONST_17  CAG  CAH  CAM  CAN     0.00   0.0  0
 Y22  CONST_18  NAD  CAE  CAN  CAM   180.00   0.0  0
 Y22  CONST_19  CAF  CAE  CAN  CAM     0.00   0.0  0
 Y22  CONST_20  CAF  CAG  CAH  CAM     0.00   0.0  0
 Y22  CONST_21  CAE  CAF  CAG  CAH     0.00   0.0  0
 Y22  CONST_22  CAE  CAN  CAM  CAH     0.00   0.0  0
 Y22  CONST_23  NAD  CAE  CAF  CAG   180.00   0.0  0
 Y22  CONST_24  CAC  NAD  CAE  CAF   180.00   0.0  0
 Y22  CONST_25  CAT  CAU  CAV  CAW   180.00   0.0  0
 Y22  CONST_26  CAZ  CAY  CAV  CAW   180.00   0.0  0
 Y22  CONST_27  CAR  CAS  CAT  CAU   180.00   0.0  0
 Y22  CONST_28  CAR  CAS  CAZ  CAY   180.00   0.0  0
 Y22  CONST_29  NAD  CAC  CAP  NAQ   180.00   0.0  0
 Y22  CONST_30  CAN  NAO  CAP  NAQ   180.00   0.0  0
 Y22  CONST_31  CAB  CAC  CAP  NAO   180.00   0.0  0
 Y22  CONST_32  CAI  CAH  CAM  CAN   180.00   0.0  0
 Y22  CONST_33  CAF  CAG  CAH  CAI   180.00   0.0  0
 Y22  CONST_34  CAB  CAC  NAD  CAE   180.00   0.0  0
 Y22  CONST_35  H2   CAT  CAU  CAV   180.00   0.0  0
 Y22  CONST_36  H3   CAZ  CAY  CAV   180.00   0.0  0
 Y22  CONST_37  H4   CAY  CAV  CAU   180.00   0.0  0
 Y22  CONST_38  H1   CAU  CAT  CAS   180.00   0.0  0
 Y22  CONST_39  H8   CAM  CAN  NAO     0.00   0.0  0
 Y22  CONST_40  H10  CAF  CAE  CAN   180.00   0.0  0
 Y22  CONST_41  H9   CAG  CAH  CAM   180.00   0.0  0
 Y22  CONST_42  CAC  CAP  NAQ  CAR   180.00   0.0  0
 Y22  CONST_43  NAO  CAP  NAQ  CAR     0.00   0.0  0
 Y22  CONST_44  H7   NAQ  CAP  NAO   180.00   0.0  0
 Y22  Var_01    CAU  CAV  CAW  F29    50.26  30.0  2
 Y22  Var_02    NAQ  CAR  CAS  CAT    56.18  30.0  2
 Y22  Var_03    CAP  NAQ  CAR  CAS  -166.92  30.0  1
 Y22  Var_04    OAA  CAB  CAC  CAP     4.91  30.0  2
 Y22  Var_05    FAL  CAI  CAH  CAM    -3.48  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
 Y22  plan-1  CAW  0.020
 Y22  plan-1  CAV  0.020
 Y22  plan-1  CAU  0.020
 Y22  plan-1  CAT  0.020
 Y22  plan-1  CAS  0.020
 Y22  plan-1  CAZ  0.020
 Y22  plan-1  CAY  0.020
 Y22  plan-1  CAR  0.020
 Y22  plan-1  H1   0.020
 Y22  plan-1  H2   0.020
 Y22  plan-1  H3   0.020
 Y22  plan-1  H4   0.020
 Y22  plan-2  NAQ  0.020
 Y22  plan-2  CAP  0.020
 Y22  plan-2  NAO  0.020
 Y22  plan-2  CAN  0.020
 Y22  plan-2  CAM  0.020
 Y22  plan-2  CAH  0.020
 Y22  plan-2  CAI  0.020
 Y22  plan-2  CAG  0.020
 Y22  plan-2  CAF  0.020
 Y22  plan-2  CAE  0.020
 Y22  plan-2  NAD  0.020
 Y22  plan-2  CAC  0.020
 Y22  plan-2  CAB  0.020
 Y22  plan-2  H8   0.020
 Y22  plan-2  H9   0.020
 Y22  plan-2  H10  0.020
 Y22  plan-3  CAR  0.020
 Y22  plan-3  NAQ  0.020
 Y22  plan-3  CAP  0.020
 Y22  plan-3  H7   0.020
 Y22  plan-4  CAC  0.020
 Y22  plan-4  CAB  0.020
 Y22  plan-4  OAA  0.020
 Y22  plan-4  OBA  0.020

