# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun  4 05:32:43 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  40  29  .  2021-08-25  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.308   7.4151  -1.3163   1.1987
 Y22  CAW  C  CT    0   1.051   6.9136  -0.7264   0.1070
 Y22  F27  F  F     0  -0.315   7.3446   0.5451   0.1269
 Y22  F28  F  F     0  -0.306   7.4870  -1.3092  -0.9513
 Y22  CAV  C  CR6   0  -0.205   5.4202  -0.8014   0.0596
 Y22  CAU  C  CR16  0  -0.258   4.6891  -0.7466   1.2415
 Y22  CAT  C  CR16  0  -0.269   3.3057  -0.7777   1.1961
 Y22  CAS  C  CR6   0   0.053   2.6355  -0.8650  -0.0204
 Y22  CAZ  C  CR16  0  -0.272   3.3764  -0.9124  -1.1952
 Y22  CAY  C  CR16  0  -0.261   4.7620  -0.8813  -1.1612
 Y22  CAR  C  CH2   0  -0.318   1.1335  -0.8660  -0.0617
 Y22  NAQ  N  NH1   0  -0.681   0.6583   0.5030  -0.0518
 Y22  CAP  C  CR6   0   0.524  -0.6430   0.8062  -0.0368
 Y22  NAO  N  N     0  -0.483  -1.5118  -0.1839  -0.0202
 Y22  CAN  C  CR66  0   0.301  -2.8210   0.1093   0.0002
 Y22  CAM  C  CR16  0  -0.366  -3.7723  -0.9359   0.0220
 Y22  CAH  C  CR6   0  -0.183  -5.1069  -0.6345   0.0436
 Y22  CAI  C  CT    0   1.057  -6.1416  -1.7177   0.0709
 Y22  FAK  F  F     0  -0.312  -6.9117  -1.6244   1.1638
 Y22  FAJ  F  F     0  -0.312  -6.9621  -1.6330  -0.9850
 Y22  FAL  F  F     0  -0.297  -5.6162  -2.9436   0.0635
 Y22  CAG  C  CR16  0  -0.279  -5.5621   0.7054   0.0436
 Y22  CAF  C  CR16  0  -0.287  -4.6576   1.7276   0.0220
 Y22  CAE  C  CR66  0   0.198  -3.2766   1.4449   0.0006
 Y22  NAD  N  N     0  -0.372  -2.3834   2.4544  -0.0189
 Y22  CAC  C  CR6   0  -0.009  -1.1169   2.1796  -0.0365
 Y22  CAB  C  C     0   0.560  -0.1763   3.3377  -0.0574
 Y22  OAA  O  O     0  -0.439   1.0283   3.2188  -0.0853
 Y22  OBA  O  OH1   0  -0.570  -0.7956   4.4975  -0.0422
 Y22  H1   H  HCR6  0   0.276   5.1847  -0.6841   2.2014
 Y22  H2   H  HCR6  0   0.268   2.7414  -0.7410   2.1199
 Y22  H3   H  HCR6  0   0.267   2.8694  -0.9833  -2.1495
 Y22  H4   H  HCR6  0   0.275   5.3133  -0.9244  -2.0909
 Y22  H5   H  HCH2  0   0.260   0.7775  -1.3838  -0.9563
 Y22  H6   H  HCH2  0   0.262   0.7305  -1.4063   0.7984
 Y22  H7   H  HNH1  0   0.416   1.3227   1.2598  -0.0843
 Y22  H8   H  HCR6  0   0.279  -3.4079  -1.9544   0.0214
 Y22  H9   H  HCR6  0   0.281  -6.6211   0.9254   0.0610
 Y22  H10  H  HCR6  0   0.280  -4.9805   2.7605   0.0222
 Y22  H11  H  HOH1  0   0.495  -0.1457   5.2166  -0.0601

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  double    1.211  0.020  1.211
 Y22  OBA  CAB  single    1.315  0.020  1.315
 Y22  CAB  CAC  single    1.492  0.020  1.492
 Y22  F28  CAW  single    1.337  0.020  1.337
 Y22  CAC  NAD  aromatic  1.296  0.020  1.296
 Y22  CAC  CAP  aromatic  1.453  0.020  1.453
 Y22  NAD  CAE  aromatic  1.348  0.020  1.348
 Y22  CAU  CAT  aromatic  1.385  0.020  1.385
 Y22  CAU  CAV  aromatic  1.391  0.020  1.391
 Y22  CAT  CAS  aromatic  1.392  0.020  1.392
 Y22  NAQ  CAP  single    1.336  0.020  1.336
 Y22  NAQ  CAR  single    1.449  0.020  1.449
 Y22  CAP  NAO  aromatic  1.317  0.020  1.317
 Y22  CAW  CAV  single    1.496  0.020  1.496
 Y22  CAW  F27  single    1.343  0.020  1.343
 Y22  CAW  F29  single    1.338  0.020  1.338
 Y22  CAV  CAY  aromatic  1.389  0.020  1.389
 Y22  CAE  CAF  aromatic  1.410  0.020  1.410
 Y22  CAE  CAN  aromatic  1.411  0.020  1.411
 Y22  CAF  CAG  aromatic  1.365  0.020  1.365
 Y22  CAS  CAR  single    1.503  0.020  1.503
 Y22  CAS  CAZ  aromatic  1.390  0.020  1.390
 Y22  NAO  CAN  aromatic  1.342  0.020  1.342
 Y22  CAN  CAM  aromatic  1.413  0.020  1.413
 Y22  CAY  CAZ  aromatic  1.386  0.020  1.386
 Y22  CAG  CAH  aromatic  1.415  0.020  1.415
 Y22  CAM  CAH  aromatic  1.368  0.020  1.368
 Y22  CAH  CAI  single    1.498  0.020  1.498
 Y22  FAL  CAI  single    1.334  0.020  1.334
 Y22  CAI  FAK  single    1.340  0.020  1.340
 Y22  CAI  FAJ  single    1.340  0.020  1.340
 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
 Y22  OBA  H11  single    0.850  0.020  0.980

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  112.40  3.000
 Y22  CAV  CAW  F27  111.61  3.000
 Y22  F28  CAW  F27  106.67  3.000
 Y22  F27  CAW  F29  106.56  3.000
 Y22  CAV  CAW  F29  112.20  3.000
 Y22  F28  CAW  F29  107.02  3.000
 Y22  CAY  CAV  CAU  120.00  3.000
 Y22  CAY  CAV  CAW  120.24  3.000
 Y22  CAU  CAV  CAW  119.72  3.000
 Y22  H1   CAU  CAT  119.21  3.000
 Y22  H1   CAU  CAV  121.02  3.000
 Y22  CAT  CAU  CAV  119.77  3.000
 Y22  H2   CAT  CAS  119.79  3.000
 Y22  H2   CAT  CAU  119.46  3.000
 Y22  CAS  CAT  CAU  120.75  3.000
 Y22  CAR  CAS  CAZ  120.63  3.000
 Y22  CAZ  CAS  CAT  118.98  3.000
 Y22  CAR  CAS  CAT  120.36  3.000
 Y22  H3   CAZ  CAY  119.41  3.000
 Y22  H3   CAZ  CAS  119.84  3.000
 Y22  CAY  CAZ  CAS  120.75  3.000
 Y22  H4   CAY  CAZ  119.17  3.000
 Y22  H4   CAY  CAV  121.07  3.000
 Y22  CAZ  CAY  CAV  119.76  3.000
 Y22  H6   CAR  H5   106.84  3.000
 Y22  H6   CAR  NAQ  109.93  3.000
 Y22  H5   CAR  NAQ  110.27  3.000
 Y22  H6   CAR  CAS  110.32  3.000
 Y22  H5   CAR  CAS  110.38  3.000
 Y22  NAQ  CAR  CAS  109.09  3.000
 Y22  H7   NAQ  CAP  118.17  3.000
 Y22  H7   NAQ  CAR  119.55  3.000
 Y22  CAP  NAQ  CAR  122.26  3.000
 Y22  CAC  CAP  NAO  119.69  3.000
 Y22  NAO  CAP  NAQ  118.15  3.000
 Y22  CAC  CAP  NAQ  122.15  3.000
 Y22  CAN  NAO  CAP  118.65  3.000
 Y22  CAE  CAN  CAM  118.86  3.000
 Y22  CAM  CAN  NAO  119.69  3.000
 Y22  CAE  CAN  NAO  121.45  3.000
 Y22  H8   CAM  CAH  122.41  3.000
 Y22  H8   CAM  CAN  118.00  3.000
 Y22  CAH  CAM  CAN  119.59  3.000
 Y22  CAG  CAH  CAI  117.54  3.000
 Y22  CAI  CAH  CAM  120.97  3.000
 Y22  CAG  CAH  CAM  121.49  3.000
 Y22  FAL  CAI  FAJ  107.16  3.000
 Y22  FAJ  CAI  FAK  106.64  3.000
 Y22  FAL  CAI  FAK  107.15  3.000
 Y22  FAJ  CAI  CAH  111.28  3.000
 Y22  FAK  CAI  CAH  111.18  3.000
 Y22  FAL  CAI  CAH  113.10  3.000
 Y22  H9   CAG  CAF  119.77  3.000
 Y22  H9   CAG  CAH  120.50  3.000
 Y22  CAF  CAG  CAH  119.72  3.000
 Y22  H10  CAF  CAE  118.93  3.000
 Y22  H10  CAF  CAG  121.13  3.000
 Y22  CAE  CAF  CAG  119.94  3.000
 Y22  NAD  CAE  CAF  119.94  3.000
 Y22  CAF  CAE  CAN  120.40  3.000
 Y22  NAD  CAE  CAN  119.66  3.000
 Y22  CAC  NAD  CAE  119.26  3.000
 Y22  CAB  CAC  NAD  116.84  3.000
 Y22  NAD  CAC  CAP  121.28  3.000
 Y22  CAB  CAC  CAP  121.88  3.000
 Y22  OBA  CAB  OAA  123.75  3.000
 Y22  OBA  CAB  CAC  112.80  3.000
 Y22  OAA  CAB  CAC  123.45  3.000
 Y22  H11  OBA  CAB  109.77  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  CONST_45  H11  OBA  CAB  CAC   180.00   0.0  0
 Y22  Var_01    CAU  CAV  CAW  F29    34.06  30.0  2
 Y22  Var_02    NAQ  CAR  CAS  CAT    84.88  30.0  2
 Y22  Var_03    CAP  NAQ  CAR  CAS  -177.69  30.0  1
 Y22  Var_04    OAA  CAB  CAC  CAP     0.54  30.0  3
 Y22  Var_05    FAL  CAI  CAH  CAM    -0.36  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
 Y22  plan-4  H11  0.020

