# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:56:35 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
#
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
 F3F  F3F  'S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate'  ligand  33  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F3F
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
 F3F  CAA  C  CR16  0  -0.290   7.4062   0.0879   0.1880
 F3F  CAB  C  CR16  0  -0.246   8.5883  -0.6271   0.0924
 F3F  CAC  C  CR16  0  -0.247   8.5670  -1.9700  -0.2649
 F3F  CAD  C  CR16  0  -0.247   7.3566  -2.6009  -0.5268
 F3F  CAE  C  CR16  0  -0.282   6.1684  -1.8959  -0.4341
 F3F  CAF  C  CR6   0  -0.114   6.1859  -0.5438  -0.0751
 F3F  CAG  C  CSP   0   0.180   4.9710   0.1837   0.0251
 F3F  CAH  C  CSP   0   0.041   3.9384   0.8034   0.1150
 F3F  CAI  C  CR5   0   0.249   2.7510   1.5387   0.2338
 F3F  OAM  O  O     0  -0.423   1.5891   0.9115  -0.0263
 F3F  CAJ  C  CR15  0  -0.362   2.5139   2.8419   0.5860
 F3F  CAK  C  CR15  0  -0.266   1.1167   3.0155   0.5380
 F3F  CAL  C  CR5   0   0.309   0.6008   1.8098   0.1593
 F3F  CAN  C  C     0   0.126  -0.7610   1.3833  -0.0631
 F3F  OAY  O  O     0  -0.347  -1.7255   2.0836   0.0798
 F3F  SAO  S  S2    0   0.095  -0.8779  -0.3427  -0.5913
 F3F  CAP  C  CR5   0   0.211  -2.6067  -0.4091  -0.7660
 F3F  NAT  N  NR15  0  -0.589  -3.4655  -0.6510   0.2473
 F3F  CAS  C  CR5   0   0.180  -4.6774  -0.6502  -0.3328
 F3F  CAU  C  CT    0   1.079  -5.9588  -0.8661   0.3999
 F3F  FAW  F  F     0  -0.301  -6.1588   0.0906   1.3084
 F3F  FAX  F  F     0  -0.302  -5.9462  -2.0322   1.0486
 F3F  FAV  F  F     0  -0.288  -6.9813  -0.8641  -0.4423
 F3F  NAR  N  N     0  -0.290  -4.5708  -0.4317  -1.6121
 F3F  NAQ  N  N     0  -0.261  -3.2634  -0.2811  -1.8866
 F3F  HAA  H  HCR6  0   0.267   7.4210   1.1335   0.4650
 F3F  HAB  H  HCR6  0   0.268   9.5293  -0.1345   0.2977
 F3F  HAC  H  HCR6  0   0.268   9.4929  -2.5247  -0.3407
 F3F  HAD  H  HCR6  0   0.268   7.3383  -3.6465  -0.8039
 F3F  HAE  H  HCR6  0   0.268   5.2254  -2.3850  -0.6385
 F3F  HAJ  H  HCR5  0   0.289   3.2613   3.5732   0.8456
 F3F  HAK  H  HCR5  0   0.297   0.5601   3.9126   0.7547
 F3F  HAT  H  HNR5  0   0.459  -3.2308  -0.7989   1.2201

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
 F3F  CAA  CAB  aromatic  1.385  0.020  1.385
 F3F  CAA  CAF  aromatic  1.399  0.020  1.399
 F3F  CAA  HAA  single    0.930  0.020  1.080
 F3F  CAB  CAC  aromatic  1.390  0.020  1.390
 F3F  CAB  HAB  single    0.930  0.020  1.080
 F3F  CAC  CAD  aromatic  1.390  0.020  1.390
 F3F  CAC  HAC  single    0.930  0.020  1.080
 F3F  CAD  CAE  aromatic  1.385  0.020  1.385
 F3F  CAD  HAD  single    0.930  0.020  1.080
 F3F  CAE  CAF  aromatic  1.399  0.020  1.399
 F3F  CAE  HAE  single    0.930  0.020  1.080
 F3F  CAF  CAG  single    1.420  0.020  1.420
 F3F  CAG  CAH  triple    1.208  0.020  1.208
 F3F  CAH  CAI  single    1.402  0.020  1.402
 F3F  CAI  OAM  aromatic  1.346  0.020  1.346
 F3F  CAI  CAJ  aromatic  1.371  0.020  1.371
 F3F  OAM  CAL  aromatic  1.348  0.020  1.348
 F3F  CAJ  CAK  aromatic  1.409  0.020  1.409
 F3F  CAJ  HAJ  single    0.930  0.020  1.080
 F3F  CAK  CAL  aromatic  1.365  0.020  1.365
 F3F  CAK  HAK  single    0.930  0.020  1.080
 F3F  CAL  CAN  single    1.444  0.020  1.444
 F3F  CAN  OAY  double    1.201  0.020  1.201
 F3F  CAN  SAO  single    1.809  0.020  1.809
 F3F  SAO  CAP  single    1.739  0.020  1.739
 F3F  CAP  NAT  aromatic  1.350  0.020  1.350
 F3F  CAP  NAQ  aromatic  1.305  0.020  1.305
 F3F  NAT  CAS  aromatic  1.344  0.020  1.344
 F3F  NAT  HAT  single    0.860  0.020  1.020
 F3F  CAS  CAU  single    1.492  0.020  1.492
 F3F  CAS  NAR  aromatic  1.302  0.020  1.302
 F3F  CAU  FAW  single    1.334  0.020  1.334
 F3F  CAU  FAX  single    1.334  0.020  1.334
 F3F  CAU  FAV  single    1.325  0.020  1.325
 F3F  NAR  NAQ  aromatic  1.344  0.020  1.344

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
 F3F  HAA  CAA  CAF  119.77  3.000
 F3F  HAA  CAA  CAB  120.33  3.000
 F3F  CAF  CAA  CAB  119.90  3.000
 F3F  HAB  CAB  CAC  120.14  3.000
 F3F  HAB  CAB  CAA  119.63  3.000
 F3F  CAC  CAB  CAA  120.24  3.000
 F3F  HAC  CAC  CAD  119.96  3.000
 F3F  HAC  CAC  CAB  120.02  3.000
 F3F  CAD  CAC  CAB  120.02  3.000
 F3F  HAD  CAD  CAE  119.65  3.000
 F3F  HAD  CAD  CAC  120.11  3.000
 F3F  CAE  CAD  CAC  120.24  3.000
 F3F  HAE  CAE  CAF  119.76  3.000
 F3F  HAE  CAE  CAD  120.34  3.000
 F3F  CAF  CAE  CAD  119.90  3.000
 F3F  CAG  CAF  CAE  120.18  3.000
 F3F  CAG  CAF  CAA  120.12  3.000
 F3F  CAE  CAF  CAA  119.70  3.000
 F3F  CAH  CAG  CAF  180.00  3.000
 F3F  CAI  CAH  CAG  180.00  3.000
 F3F  CAJ  CAI  OAM  110.09  3.000
 F3F  CAJ  CAI  CAH  131.84  3.000
 F3F  OAM  CAI  CAH  118.07  3.000
 F3F  CAL  OAM  CAI  107.20  3.000
 F3F  HAJ  CAJ  CAK  127.77  3.000
 F3F  HAJ  CAJ  CAI  125.97  3.000
 F3F  CAK  CAJ  CAI  106.26  3.000
 F3F  HAK  CAK  CAL  126.57  3.000
 F3F  HAK  CAK  CAJ  127.44  3.000
 F3F  CAL  CAK  CAJ  105.99  3.000
 F3F  CAN  CAL  CAK  131.30  3.000
 F3F  CAN  CAL  OAM  118.24  3.000
 F3F  CAK  CAL  OAM  110.46  3.000
 F3F  SAO  CAN  OAY  122.65  3.000
 F3F  SAO  CAN  CAL  112.81  3.000
 F3F  OAY  CAN  CAL  124.53  3.000
 F3F  CAP  SAO  CAN   97.47  3.000
 F3F  NAQ  CAP  NAT  109.99  3.000
 F3F  NAQ  CAP  SAO  125.65  3.000
 F3F  NAT  CAP  SAO  124.32  3.000
 F3F  HAT  NAT  CAS  128.65  3.000
 F3F  HAT  NAT  CAP  126.90  3.000
 F3F  CAS  NAT  CAP  104.46  3.000
 F3F  NAR  CAS  CAU  125.25  3.000
 F3F  NAR  CAS  NAT  110.51  3.000
 F3F  CAU  CAS  NAT  124.24  3.000
 F3F  FAV  CAU  FAX  108.52  3.000
 F3F  FAV  CAU  FAW  108.42  3.000
 F3F  FAX  CAU  FAW  107.28  3.000
 F3F  FAV  CAU  CAS  110.52  3.000
 F3F  FAX  CAU  CAS  110.92  3.000
 F3F  FAW  CAU  CAS  111.07  3.000
 F3F  NAQ  NAR  CAS  107.40  3.000
 F3F  NAR  NAQ  CAP  107.64  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
 F3F  CONST_01  CAD  CAC  CAB  CAA    0.00   0.0  0
 F3F  CONST_02  CAD  CAE  CAF  CAA    0.00   0.0  0
 F3F  CONST_03  CAE  CAF  CAA  CAB    0.00   0.0  0
 F3F  CONST_04  CAE  CAD  CAC  CAB    0.00   0.0  0
 F3F  CONST_05  CAF  CAA  CAB  CAC    0.00   0.0  0
 F3F  CONST_06  CAF  CAE  CAD  CAC    0.00   0.0  0
 F3F  CONST_07  CAK  CAL  OAM  CAI    0.00   0.0  0
 F3F  CONST_08  CAL  CAK  CAJ  CAI    0.00   0.0  0
 F3F  CONST_09  CAK  CAJ  CAI  OAM    0.00   0.0  0
 F3F  CONST_10  CAJ  CAK  CAL  OAM    0.00   0.0  0
 F3F  CONST_11  CAL  OAM  CAI  CAJ    0.00   0.0  0
 F3F  CONST_12  NAR  CAS  NAT  CAP    0.00   0.0  0
 F3F  CONST_13  CAS  NAR  NAQ  CAP    0.00   0.0  0
 F3F  CONST_14  NAR  NAQ  CAP  NAT    0.00   0.0  0
 F3F  CONST_15  NAQ  NAR  CAS  NAT    0.00   0.0  0
 F3F  CONST_16  NAQ  CAP  NAT  CAS    0.00   0.0  0
 F3F  CONST_17  CAG  CAF  CAA  CAB  180.00   0.0  0
 F3F  CONST_18  CAG  CAF  CAE  CAD  180.00   0.0  0
 F3F  CONST_19  CAL  OAM  CAI  CAH  180.00   0.0  0
 F3F  CONST_20  CAK  CAJ  CAI  CAH  180.00   0.0  0
 F3F  CONST_21  CAN  CAL  OAM  CAI  180.00   0.0  0
 F3F  CONST_22  CAN  CAL  CAK  CAJ  180.00   0.0  0
 F3F  CONST_23  CAS  NAT  CAP  SAO  180.00   0.0  0
 F3F  CONST_24  NAR  NAQ  CAP  SAO  180.00   0.0  0
 F3F  CONST_25  CAU  CAS  NAT  CAP  180.00   0.0  0
 F3F  CONST_26  NAQ  NAR  CAS  CAU  180.00   0.0  0
 F3F  CONST_27  HAC  CAC  CAB  CAA  180.00   0.0  0
 F3F  CONST_28  HAE  CAE  CAF  CAA  180.00   0.0  0
 F3F  CONST_29  HAD  CAD  CAC  CAB  180.00   0.0  0
 F3F  CONST_30  HAA  CAA  CAB  CAC  180.00   0.0  0
 F3F  CONST_31  HAB  CAB  CAC  CAD  180.00   0.0  0
 F3F  CONST_32  HAK  CAK  CAJ  CAI  180.00   0.0  0
 F3F  CONST_33  HAJ  CAJ  CAI  OAM  180.00   0.0  0
 F3F  CONST_34  HAT  NAT  CAS  NAR  180.00   0.0  0
 F3F  Var_01    OAY  CAN  CAL  OAM  179.31  30.0  2
 F3F  Var_02    NAT  CAP  SAO  CAN  -84.36  30.0  2
 F3F  Var_03    FAW  CAU  CAS  NAT   62.14  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
 F3F  plan-1  CAG  0.020
 F3F  plan-1  CAH  0.020
 F3F  plan-1  CAI  0.020
 F3F  plan-1  OAM  0.020
 F3F  plan-1  CAJ  0.020
 F3F  plan-1  CAK  0.020
 F3F  plan-1  CAL  0.020
 F3F  plan-1  CAN  0.020
 F3F  plan-1  HAJ  0.020
 F3F  plan-1  HAK  0.020
 F3F  plan-2  SAO  0.020
 F3F  plan-2  CAP  0.020
 F3F  plan-2  NAT  0.020
 F3F  plan-2  CAS  0.020
 F3F  plan-2  CAU  0.020
 F3F  plan-2  NAR  0.020
 F3F  plan-2  NAQ  0.020
 F3F  plan-2  HAT  0.020
 F3F  plan-3  CAA  0.020
 F3F  plan-3  CAB  0.020
 F3F  plan-3  CAC  0.020
 F3F  plan-3  CAD  0.020
 F3F  plan-3  CAE  0.020
 F3F  plan-3  CAF  0.020
 F3F  plan-3  CAG  0.020
 F3F  plan-3  CAH  0.020
 F3F  plan-3  HAA  0.020
 F3F  plan-3  HAB  0.020
 F3F  plan-3  HAC  0.020
 F3F  plan-3  HAD  0.020
 F3F  plan-3  HAE  0.020
 F3F  plan-4  CAL  0.020
 F3F  plan-4  CAN  0.020
 F3F  plan-4  OAY  0.020
 F3F  plan-4  SAO  0.020

