# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:17:27 2021
#   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  36  25  .  2022-03-23  2022-11-17
;
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  -0.789  22.2511  -11.9804  11.3978
 RQ4  CAG  C  CR16  0  -0.264  17.7815   -3.8869   9.8972
 RQ4  CAH  C  CR16  0  -0.235  17.1418   -4.7414  10.7869
 RQ4  CAI  C  CR16  0  -0.237  18.9935   -4.2674   9.3373
 RQ4  CAJ  C  CR16  0  -0.329  17.7090   -5.9629  11.1121
 RQ4  CAK  C  CR16  0  -0.298  19.5633   -5.4896   9.6622
 RQ4  CAL  C  CR15  0  -0.587  19.0147   -8.6015  11.7209
 RQ4  CAM  C  CR16  0  -0.153  23.2063   -8.8619   9.4522
 RQ4  CAQ  C  C     0   0.476  25.2056   -8.2793   8.1602
 RQ4  CAR  C  CR6   0   0.242  22.9368  -10.9794  10.5264
 RQ4  CAS  C  CR6   0   0.046  18.9277   -6.3543  10.5542
 RQ4  CAT  C  CR5   0   0.416  19.5369   -7.6481  10.8900
 RQ4  CAU  C  CR6   0  -0.055  24.4289   -9.2754   8.9538
 RQ4  CAV  C  CR6   0  -0.001  22.4315   -9.6970  10.2522
 RQ4  CAW  C  CR5   0   0.009  21.1527   -9.1577  10.7269
 RQ4  CAX  C  CR6   0  -0.022  24.8077  -10.5860   9.2365
 RQ4  CAY  C  CT    0   1.059  26.0481  -11.2362   8.6601
 RQ4  F1   F  F     0  -0.294  25.9332  -12.5604   8.6455
 RQ4  F2   F  F     0  -0.309  26.2603  -10.8460   7.3985
 RQ4  F3   F  F     0  -0.309  27.1409  -10.9430   9.3696
 RQ4  NAN  N  N     0  -0.441  24.0841  -11.3829   9.9922
 RQ4  NAO  N  N     0  -0.431  20.7367   -7.9874  10.3484
 RQ4  OAE  O  O     0  -0.417  24.6876   -7.5287   7.3749
 RQ4  OAF  O  OH1   0  -0.581  26.4881   -8.2807   8.4659
 RQ4  SAP  S  S2    0   0.280  20.0559   -9.9419  11.8128
 RQ4  H1   H  HCH3  0   0.288  22.8451  -12.8897  11.4429
 RQ4  H2   H  HCH3  0   0.267  22.1276  -11.6117  12.4179
 RQ4  H3   H  HCH3  0   0.268  21.2641  -12.2431  11.0122
 RQ4  H5   H  HCR6  0   0.261  16.1965   -4.4568  11.2301
 RQ4  H6   H  HCR6  0   0.259  19.5002   -3.6107   8.6424
 RQ4  H7   H  HCR6  0   0.252  17.1919   -6.6111  11.8082
 RQ4  H8   H  HCR6  0   0.260  20.5083   -5.7749   9.2202
 RQ4  H9   H  HCR5  0   0.315  18.0878   -8.5905  12.2723
 RQ4  H10  H  HCR6  0   0.298  22.8490   -7.8645   9.2358
 RQ4  H11  H  HOH1  0   0.496  26.9667   -7.6274   7.9315
 RQ4  H4   H  HCR6  0   0.260  17.3385   -2.9329   9.6430

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  double    1.203  0.020  1.203
 RQ4  F2   CAY  single    1.338  0.020  1.338
 RQ4  CAQ  OAF  single    1.318  0.020  1.318
 RQ4  CAQ  CAU  single    1.492  0.020  1.492
 RQ4  CAY  F1   single    1.329  0.020  1.329
 RQ4  CAY  CAX  single    1.514  0.020  1.514
 RQ4  CAY  F3   single    1.335  0.020  1.335
 RQ4  CAU  CAX  aromatic  1.393  0.020  1.393
 RQ4  CAU  CAM  aromatic  1.384  0.020  1.384
 RQ4  CAX  NAN  aromatic  1.315  0.020  1.315
 RQ4  CAM  CAV  aromatic  1.392  0.020  1.392
 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  1.390  0.020  1.390
 RQ4  NAN  CAR  aromatic  1.328  0.020  1.328
 RQ4  CAV  CAR  aromatic  1.405  0.020  1.405
 RQ4  CAV  CAW  single    1.467  0.020  1.467
 RQ4  NAO  CAW  aromatic  1.298  0.020  1.298
 RQ4  NAO  CAT  aromatic  1.359  0.020  1.359
 RQ4  CAR  CAA  single    1.494  0.020  1.494
 RQ4  CAS  CAT  single    1.469  0.020  1.469
 RQ4  CAS  CAJ  aromatic  1.396  0.020  1.396
 RQ4  CAW  SAP  aromatic  1.731  0.020  1.731
 RQ4  CAH  CAJ  aromatic  1.385  0.020  1.385
 RQ4  CAT  CAL  aromatic  1.368  0.020  1.368
 RQ4  CAL  SAP  aromatic  1.700  0.020  1.700
 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
 RQ4  OAF  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
 RQ4  H3   CAA  H2   108.00  3.000
 RQ4  H3   CAA  H1   107.90  3.000
 RQ4  H2   CAA  H1   107.80  3.000
 RQ4  H3   CAA  CAR  111.72  3.000
 RQ4  H2   CAA  CAR  111.76  3.000
 RQ4  H1   CAA  CAR  109.51  3.000
 RQ4  H4   CAG  CAI  120.29  3.000
 RQ4  H4   CAG  CAH  120.26  3.000
 RQ4  CAI  CAG  CAH  119.45  3.000
 RQ4  H5   CAH  CAJ  119.56  3.000
 RQ4  H5   CAH  CAG  120.18  3.000
 RQ4  CAJ  CAH  CAG  120.26  3.000
 RQ4  H6   CAI  CAK  119.52  3.000
 RQ4  H6   CAI  CAG  120.10  3.000
 RQ4  CAK  CAI  CAG  120.38  3.000
 RQ4  H7   CAJ  CAS  120.40  3.000
 RQ4  H7   CAJ  CAH  118.90  3.000
 RQ4  CAS  CAJ  CAH  120.71  3.000
 RQ4  H8   CAK  CAS  119.72  3.000
 RQ4  H8   CAK  CAI  119.71  3.000
 RQ4  CAS  CAK  CAI  120.57  3.000
 RQ4  H9   CAL  SAP  120.45  3.000
 RQ4  H9   CAL  CAT  129.15  3.000
 RQ4  SAP  CAL  CAT  110.40  3.000
 RQ4  H10  CAM  CAV  118.98  3.000
 RQ4  H10  CAM  CAU  119.70  3.000
 RQ4  CAV  CAM  CAU  121.31  3.000
 RQ4  OAF  CAQ  OAE  124.80  3.000
 RQ4  OAF  CAQ  CAU  112.49  3.000
 RQ4  OAE  CAQ  CAU  122.64  3.000
 RQ4  NAN  CAR  CAV  120.61  3.000
 RQ4  CAV  CAR  CAA  124.08  3.000
 RQ4  NAN  CAR  CAA  115.31  3.000
 RQ4  CAT  CAS  CAK  120.20  3.000
 RQ4  CAT  CAS  CAJ  121.17  3.000
 RQ4  CAK  CAS  CAJ  118.64  3.000
 RQ4  NAO  CAT  CAS  119.65  3.000
 RQ4  CAS  CAT  CAL  126.46  3.000
 RQ4  NAO  CAT  CAL  113.89  3.000
 RQ4  CAX  CAU  CAQ  126.48  3.000
 RQ4  CAX  CAU  CAM  116.63  3.000
 RQ4  CAQ  CAU  CAM  116.89  3.000
 RQ4  CAW  CAV  CAR  125.86  3.000
 RQ4  CAW  CAV  CAM  116.79  3.000
 RQ4  CAR  CAV  CAM  117.35  3.000
 RQ4  SAP  CAW  NAO  112.84  3.000
 RQ4  SAP  CAW  CAV  126.07  3.000
 RQ4  NAO  CAW  CAV  121.09  3.000
 RQ4  NAN  CAX  CAY  114.15  3.000
 RQ4  NAN  CAX  CAU  122.48  3.000
 RQ4  CAY  CAX  CAU  123.32  3.000
 RQ4  F3   CAY  F2   107.90  3.000
 RQ4  F3   CAY  F1   107.17  3.000
 RQ4  F2   CAY  F1   107.09  3.000
 RQ4  F3   CAY  CAX  111.95  3.000
 RQ4  F1   CAY  CAX  111.17  3.000
 RQ4  F2   CAY  CAX  111.32  3.000
 RQ4  CAX  NAN  CAR  121.48  3.000
 RQ4  CAW  NAO  CAT  113.05  3.000
 RQ4  H11  OAF  CAQ  110.57  3.000
 RQ4  CAW  SAP  CAL   89.83  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_18  NAO  CAW  CAV  CAM    0.00   0.0  0
 RQ4  CONST_19  SAP  CAW  CAV  CAM  180.00   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_22  NAO  CAW  CAV  CAR  180.00   0.0  0
 RQ4  CONST_23  SAP  CAW  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  CONST_48  H11  OAF  CAQ  CAU  180.00   0.0  0
 RQ4  Var_01    OAE  CAQ  CAU  CAM  -39.96  30.0  2
 RQ4  Var_02    F2   CAY  CAX  CAU  -36.91  30.0  3
 RQ4  Var_03    H1   CAA  CAR  CAV  179.74  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  H5   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-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
 RQ4  plan-4  H11  0.020

