# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:15:38 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)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
 RQ4  RQ4  '6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid'  ligand  35  25  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RQ4
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
 RQ4  CAA  C  CH3    0  -0.771  22.3358  -11.7526  11.6950
 RQ4  CAG  C  CR16   0  -0.262  18.0076   -3.7328  10.3650
 RQ4  CAH  C  CR16   0  -0.234  17.2266   -4.7105  10.9689
 RQ4  CAI  C  CR16   0  -0.235  19.2504   -4.0743   9.8499
 RQ4  CAJ  C  CR16   0  -0.325  17.6837   -6.0158  11.0550
 RQ4  CAK  C  CR16   0  -0.297  19.7097   -5.3803   9.9346
 RQ4  CAL  C  CR15   0  -0.586  18.7119   -8.8539  10.9913
 RQ4  CAM  C  CR16   0  -0.186  23.0615   -9.0816   9.0875
 RQ4  CAQ  C  C      0   0.365  25.0847   -8.5680   7.7016
 RQ4  CAR  C  CR6    0   0.222  22.9722  -10.9007  10.6399
 RQ4  CAS  C  CR6    0   0.046  18.9309   -6.3702  10.5367
 RQ4  CAT  C  CR5    0   0.394  19.4273   -7.7507  10.6160
 RQ4  CAU  C  CR6    0  -0.073  24.3506   -9.4399   8.7217
 RQ4  CAV  C  CR6    0   0.008  22.3547   -9.7807  10.0595
 RQ4  CAW  C  CR5    0  -0.019  21.0278   -9.2700  10.4186
 RQ4  CAX  C  CR6    0  -0.073  24.8567  -10.5693   9.3558
 RQ4  CAY  C  CT     0   1.049  26.2314  -11.1215   9.0519
 RQ4  F1   F  F      0  -0.306  26.3319  -12.4057   9.4053
 RQ4  F2   F  F      0  -0.310  26.5248  -11.0612   7.7496
 RQ4  F3   F  F      0  -0.315  27.1914  -10.4681   9.7171
 RQ4  NAN  N  N      0  -0.443  24.1892  -11.2639  10.2625
 RQ4  NAO  N  N      0  -0.409  20.7243   -8.0150  10.2922
 RQ4  OAE  O  O      0  -0.576  24.4319   -8.2858   6.6843
 RQ4  OAF  O  OC    -1  -0.577  26.2264   -8.2058   8.0217
 RQ4  SAP  S  S2     0   0.272  19.6989  -10.2415  10.9497
 RQ4  H1   H  HCH3   0   0.272  23.0808  -12.4240  12.1157
 RQ4  H2   H  HCH3   0   0.256  21.9113  -11.1601  12.5061
 RQ4  H3   H  HCH3   0   0.260  21.5357  -12.3717  11.2834
 RQ4  H6   H  HCR6   0   0.257  19.8681   -3.3210   9.3783
 RQ4  H7   H  HCR6   0   0.250  17.0617   -6.7571  11.5404
 RQ4  H8   H  HCR6   0   0.255  20.6793   -5.6355   9.5287
 RQ4  H9   H  HCR5   0   0.309  17.6766   -8.9243  11.2860
 RQ4  H10  H  HCR6   0   0.269  22.5952   -8.2309   8.6087
 RQ4  H4   H  HCR6   0   0.257  17.6510   -2.7131  10.3000
 RQ4  H5   H  HCR6   0   0.258  16.2583   -4.4555  11.3795

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
 RQ4  OAE  CAQ  deloc     1.241  0.020  1.241
 RQ4  F2   CAY  single    1.336  0.020  1.336
 RQ4  CAQ  OAF  deloc     1.240  0.020  1.240
 RQ4  CAQ  CAU  single    1.530  0.020  1.530
 RQ4  CAY  F1   single    1.336  0.020  1.336
 RQ4  CAY  CAX  single    1.512  0.020  1.512
 RQ4  CAY  F3   single    1.338  0.020  1.338
 RQ4  CAU  CAX  aromatic  1.391  0.020  1.391
 RQ4  CAU  CAM  aromatic  1.387  0.020  1.387
 RQ4  CAX  NAN  aromatic  1.323  0.020  1.323
 RQ4  CAM  CAV  aromatic  1.390  0.020  1.390
 RQ4  CAI  CAK  aromatic  1.387  0.020  1.387
 RQ4  CAI  CAG  aromatic  1.388  0.020  1.388
 RQ4  CAK  CAS  aromatic  1.396  0.020  1.396
 RQ4  CAG  CAH  aromatic  1.389  0.020  1.389
 RQ4  NAN  CAR  aromatic  1.325  0.020  1.325
 RQ4  CAV  CAR  aromatic  1.405  0.020  1.405
 RQ4  CAV  CAW  single    1.466  0.020  1.466
 RQ4  NAO  CAW  aromatic  1.297  0.020  1.297
 RQ4  NAO  CAT  aromatic  1.363  0.020  1.363
 RQ4  CAR  CAA  single    1.498  0.020  1.498
 RQ4  CAS  CAT  single    1.469  0.020  1.469
 RQ4  CAS  CAJ  aromatic  1.396  0.020  1.396
 RQ4  CAW  SAP  aromatic  1.730  0.020  1.730
 RQ4  CAH  CAJ  aromatic  1.386  0.020  1.386
 RQ4  CAT  CAL  aromatic  1.367  0.020  1.367
 RQ4  CAL  SAP  aromatic  1.703  0.020  1.703
 RQ4  CAA  H1   single    0.970  0.020  1.090
 RQ4  CAA  H2   single    0.970  0.020  1.090
 RQ4  CAA  H3   single    0.970  0.020  1.090
 RQ4  CAG  H4   single    0.930  0.020  1.080
 RQ4  CAH  H5   single    0.930  0.020  1.080
 RQ4  CAI  H6   single    0.930  0.020  1.080
 RQ4  CAJ  H7   single    0.930  0.020  1.080
 RQ4  CAK  H8   single    0.930  0.020  1.080
 RQ4  CAL  H9   single    0.930  0.020  1.080
 RQ4  CAM  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
 RQ4  H3   CAA  H2   107.64  3.000
 RQ4  H3   CAA  H1   107.31  3.000
 RQ4  H2   CAA  H1   108.32  3.000
 RQ4  H3   CAA  CAR  111.60  3.000
 RQ4  H2   CAA  CAR  112.35  3.000
 RQ4  H1   CAA  CAR  109.42  3.000
 RQ4  H4   CAG  CAI  120.31  3.000
 RQ4  H4   CAG  CAH  120.26  3.000
 RQ4  CAI  CAG  CAH  119.43  3.000
 RQ4  H5   CAH  CAJ  119.57  3.000
 RQ4  H5   CAH  CAG  120.13  3.000
 RQ4  CAJ  CAH  CAG  120.30  3.000
 RQ4  H6   CAI  CAK  119.54  3.000
 RQ4  H6   CAI  CAG  120.10  3.000
 RQ4  CAK  CAI  CAG  120.36  3.000
 RQ4  H7   CAJ  CAS  120.39  3.000
 RQ4  H7   CAJ  CAH  118.90  3.000
 RQ4  CAS  CAJ  CAH  120.71  3.000
 RQ4  H8   CAK  CAS  119.65  3.000
 RQ4  H8   CAK  CAI  119.73  3.000
 RQ4  CAS  CAK  CAI  120.62  3.000
 RQ4  H9   CAL  SAP  120.64  3.000
 RQ4  H9   CAL  CAT  129.04  3.000
 RQ4  SAP  CAL  CAT  110.32  3.000
 RQ4  H10  CAM  CAV  119.05  3.000
 RQ4  H10  CAM  CAU  119.14  3.000
 RQ4  CAV  CAM  CAU  121.80  3.000
 RQ4  OAF  CAQ  OAE  129.01  3.000
 RQ4  OAF  CAQ  CAU  115.87  3.000
 RQ4  OAE  CAQ  CAU  115.08  3.000
 RQ4  NAN  CAR  CAV  120.32  3.000
 RQ4  CAV  CAR  CAA  123.90  3.000
 RQ4  NAN  CAR  CAA  115.78  3.000
 RQ4  CAT  CAS  CAK  120.07  3.000
 RQ4  CAT  CAS  CAJ  121.35  3.000
 RQ4  CAK  CAS  CAJ  118.58  3.000
 RQ4  NAO  CAT  CAS  119.41  3.000
 RQ4  CAS  CAT  CAL  126.59  3.000
 RQ4  NAO  CAT  CAL  114.00  3.000
 RQ4  CAX  CAU  CAQ  126.32  3.000
 RQ4  CAX  CAU  CAM  115.33  3.000
 RQ4  CAQ  CAU  CAM  118.34  3.000
 RQ4  CAW  CAV  CAR  125.06  3.000
 RQ4  CAW  CAV  CAM  117.14  3.000
 RQ4  CAR  CAV  CAM  117.79  3.000
 RQ4  SAP  CAW  NAO  113.17  3.000
 RQ4  SAP  CAW  CAV  125.08  3.000
 RQ4  NAO  CAW  CAV  121.65  3.000
 RQ4  NAN  CAX  CAY  113.87  3.000
 RQ4  NAN  CAX  CAU  123.73  3.000
 RQ4  CAY  CAX  CAU  122.40  3.000
 RQ4  F3   CAY  F2   107.75  3.000
 RQ4  F3   CAY  F1   106.49  3.000
 RQ4  F2   CAY  F1   106.54  3.000
 RQ4  F3   CAY  CAX  111.96  3.000
 RQ4  F1   CAY  CAX  111.49  3.000
 RQ4  F2   CAY  CAX  112.27  3.000
 RQ4  CAX  NAN  CAR  120.98  3.000
 RQ4  CAW  NAO  CAT  112.77  3.000
 RQ4  CAW  SAP  CAL   89.72  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
 RQ4  CONST_01  CAS  CAK  CAI  CAG     0.00   0.0  0
 RQ4  CONST_02  CAS  CAJ  CAH  CAG     0.00   0.0  0
 RQ4  CONST_03  CAK  CAI  CAG  CAH     0.00   0.0  0
 RQ4  CONST_04  CAK  CAS  CAJ  CAH     0.00   0.0  0
 RQ4  CONST_05  CAT  CAS  CAJ  CAH   180.00   0.0  0
 RQ4  CONST_06  CAT  CAS  CAK  CAI   180.00   0.0  0
 RQ4  CONST_07  CAJ  CAS  CAK  CAI     0.00   0.0  0
 RQ4  CONST_08  CAJ  CAH  CAG  CAI     0.00   0.0  0
 RQ4  CONST_09  NAO  CAT  CAS  CAJ   180.00   0.0  0
 RQ4  CONST_10  CAL  CAT  CAS  CAJ     0.00   0.0  0
 RQ4  CONST_11  NAO  CAT  CAS  CAK     0.00   0.0  0
 RQ4  CONST_12  CAL  CAT  CAS  CAK   180.00   0.0  0
 RQ4  CONST_13  CAW  NAO  CAT  CAL     0.00   0.0  0
 RQ4  CONST_14  CAV  CAW  SAP  CAL   180.00   0.0  0
 RQ4  CONST_15  NAO  CAW  SAP  CAL     0.00   0.0  0
 RQ4  CONST_16  NAN  CAX  CAU  CAM     0.00   0.0  0
 RQ4  CONST_17  NAN  CAR  CAV  CAM     0.00   0.0  0
 RQ4  CONST_20  CAU  CAX  NAN  CAR     0.00   0.0  0
 RQ4  CONST_21  CAU  CAM  CAV  CAR     0.00   0.0  0
 RQ4  CONST_24  CAW  NAO  CAT  CAS   180.00   0.0  0
 RQ4  CONST_25  SAP  CAL  CAT  CAS   180.00   0.0  0
 RQ4  CONST_26  CAV  CAW  NAO  CAT   180.00   0.0  0
 RQ4  CONST_27  SAP  CAW  NAO  CAT     0.00   0.0  0
 RQ4  CONST_28  CAW  SAP  CAL  CAT     0.00   0.0  0
 RQ4  CONST_29  CAW  CAV  CAM  CAU   180.00   0.0  0
 RQ4  CONST_30  CAX  CAU  CAM  CAV     0.00   0.0  0
 RQ4  CONST_31  CAX  NAN  CAR  CAV     0.00   0.0  0
 RQ4  CONST_32  NAN  CAR  CAV  CAW   180.00   0.0  0
 RQ4  CONST_33  SAP  CAL  CAT  NAO     0.00   0.0  0
 RQ4  CONST_34  CAX  NAN  CAR  CAA   180.00   0.0  0
 RQ4  CONST_35  CAM  CAV  CAR  CAA   180.00   0.0  0
 RQ4  CONST_36  CAW  CAV  CAR  CAA     0.00   0.0  0
 RQ4  CONST_37  CAY  CAX  CAU  CAM   180.00   0.0  0
 RQ4  CONST_38  NAN  CAX  CAU  CAQ   180.00   0.0  0
 RQ4  CONST_39  CAV  CAM  CAU  CAQ   180.00   0.0  0
 RQ4  CONST_40  CAY  CAX  NAN  CAR   180.00   0.0  0
 RQ4  CONST_41  H8   CAK  CAI  CAG   180.00   0.0  0
 RQ4  CONST_42  H7   CAJ  CAH  CAG   180.00   0.0  0
 RQ4  CONST_43  H6   CAI  CAG  CAH   180.00   0.0  0
 RQ4  CONST_44  H5   CAH  CAG  CAI   180.00   0.0  0
 RQ4  CONST_45  H4   CAG  CAH  CAJ   180.00   0.0  0
 RQ4  CONST_46  H10  CAM  CAV  CAR   180.00   0.0  0
 RQ4  CONST_47  H9   CAL  CAT  CAS     0.00   0.0  0
 RQ4  Var_01    OAE  CAQ  CAU  CAM   -48.09  30.0  2
 RQ4  Var_02    F2   CAY  CAX  CAU   -39.36  30.0  3
 RQ4  Var_03    H1   CAA  CAR  CAV  -168.80  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
 RQ4  plan-1  CAL  0.020
 RQ4  plan-1  CAS  0.020
 RQ4  plan-1  CAT  0.020
 RQ4  plan-1  CAV  0.020
 RQ4  plan-1  CAW  0.020
 RQ4  plan-1  NAO  0.020
 RQ4  plan-1  SAP  0.020
 RQ4  plan-1  H9   0.020
 RQ4  plan-2  CAG  0.020
 RQ4  plan-2  CAH  0.020
 RQ4  plan-2  CAI  0.020
 RQ4  plan-2  CAJ  0.020
 RQ4  plan-2  CAK  0.020
 RQ4  plan-2  CAS  0.020
 RQ4  plan-2  CAT  0.020
 RQ4  plan-2  H6   0.020
 RQ4  plan-2  H7   0.020
 RQ4  plan-2  H8   0.020
 RQ4  plan-2  H4   0.020
 RQ4  plan-2  H5   0.020
 RQ4  plan-3  CAA  0.020
 RQ4  plan-3  CAM  0.020
 RQ4  plan-3  CAQ  0.020
 RQ4  plan-3  CAR  0.020
 RQ4  plan-3  CAU  0.020
 RQ4  plan-3  CAV  0.020
 RQ4  plan-3  CAW  0.020
 RQ4  plan-3  CAX  0.020
 RQ4  plan-3  CAY  0.020
 RQ4  plan-3  NAN  0.020
 RQ4  plan-3  H10  0.020
 RQ4  plan-4  CAQ  0.020
 RQ4  plan-4  CAU  0.020
 RQ4  plan-4  OAE  0.020
 RQ4  plan-4  OAF  0.020

