# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:52:55 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccccc2OC(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
 A04  A04  '5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid'  ligand  25  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A04
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
 A04  OAQ  O  OC    -1  -0.589   3.1131   1.8203  -1.1287
 A04  CAB  C  C      0   0.334   3.5523   1.0492  -0.2606
 A04  OAR  O  O      0  -0.595   4.6726   1.0529   0.2836
 A04  CAA  C  C      0   0.175   2.6338  -0.0409   0.2092
 A04  OAP  O  OC2    0  -0.421   1.3851  -0.1128  -0.3013
 A04  CAD  C  C1     0  -0.339   2.8132  -1.0509   1.1035
 A04  CAE  C  C1     0  -0.360   1.5993  -1.7837   1.1371
 A04  CAC  C  C      0   0.368   0.7592  -1.1631   0.2589
 A04  CAG  C  CR6    0  -0.032  -0.6113  -1.4741  -0.1210
 A04  CAK  C  CR16   0  -0.329  -1.0484  -2.7999  -0.0298
 A04  CAH  C  CR16   0  -0.233  -2.3435  -3.1595  -0.3579
 A04  CAF  C  CR16   0  -0.265  -3.2383  -2.2003  -0.8126
 A04  CAI  C  CR16   0  -0.293  -2.8317  -0.8794  -0.9169
 A04  CAJ  C  CR6    0   0.281  -1.5393  -0.5293  -0.5650
 A04  OAS  O  O2     0  -0.517  -1.1602   0.7992  -0.7077
 A04  CAL  C  CT     0   1.082  -1.3625   1.6248   0.3254
 A04  FAN  F  F      0  -0.300  -0.8001   1.1951   1.4558
 A04  FAO  F  F      0  -0.276  -0.8376   2.7982   0.0126
 A04  FAM  F  F      0  -0.301  -2.6597   1.8077   0.5911
 A04  HAD  H  H      0   0.258   3.7061  -1.2458   1.6744
 A04  HAE  H  H      0   0.264   1.3718  -2.6453   1.7445
 A04  HAK  H  HCR6   0   0.266  -0.3491  -3.5616   0.2896
 A04  HAH  H  HCR6   0   0.268  -2.6466  -4.1949  -0.2792
 A04  HAF  H  HCR6   0   0.271  -4.2467  -2.4751  -1.0897
 A04  HAI  H  HCR6   0   0.281  -3.5145  -0.1222  -1.2796

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
 A04  OAQ  CAB  deloc     1.241  0.020  1.241
 A04  CAB  OAR  deloc     1.246  0.020  1.246
 A04  CAB  CAA  single    1.501  0.020  1.501
 A04  CAA  OAP  aromatic  1.351  0.020  1.351
 A04  CAA  CAD  aromatic  1.361  0.020  1.361
 A04  OAP  CAC  aromatic  1.345  0.020  1.345
 A04  CAD  CAE  aromatic  1.418  0.020  1.418
 A04  CAD  HAD  single    0.930  0.020  1.080
 A04  CAE  CAC  aromatic  1.365  0.020  1.365
 A04  CAE  HAE  single    0.930  0.020  1.080
 A04  CAC  CAG  single    1.456  0.020  1.456
 A04  CAG  CAK  aromatic  1.399  0.020  1.399
 A04  CAG  CAJ  aromatic  1.397  0.020  1.397
 A04  CAK  CAH  aromatic  1.384  0.020  1.384
 A04  CAK  HAK  single    0.930  0.020  1.080
 A04  CAH  CAF  aromatic  1.388  0.020  1.388
 A04  CAH  HAH  single    0.930  0.020  1.080
 A04  CAF  CAI  aromatic  1.386  0.020  1.386
 A04  CAF  HAF  single    0.930  0.020  1.080
 A04  CAI  CAJ  aromatic  1.384  0.020  1.384
 A04  CAI  HAI  single    0.930  0.020  1.080
 A04  CAJ  OAS  single    1.389  0.020  1.389
 A04  OAS  CAL  single    1.338  0.020  1.338
 A04  CAL  FAN  single    1.334  0.020  1.334
 A04  CAL  FAO  single    1.323  0.020  1.323
 A04  CAL  FAM  single    1.337  0.020  1.337

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
 A04  CAA  CAB  OAR  114.57  3.000
 A04  CAA  CAB  OAQ  116.97  3.000
 A04  OAR  CAB  OAQ  128.46  3.000
 A04  CAD  CAA  OAP  109.31  3.000
 A04  CAD  CAA  CAB  131.61  3.000
 A04  OAP  CAA  CAB  119.08  3.000
 A04  CAC  OAP  CAA  108.32  3.000
 A04  HAD  CAD  CAE  127.10  3.000
 A04  HAD  CAD  CAA  126.27  3.000
 A04  CAE  CAD  CAA  106.62  3.000
 A04  HAE  CAE  CAC  126.58  3.000
 A04  HAE  CAE  CAD  127.35  3.000
 A04  CAC  CAE  CAD  106.06  3.000
 A04  CAG  CAC  CAE  130.56  3.000
 A04  CAG  CAC  OAP  119.76  3.000
 A04  CAE  CAC  OAP  109.68  3.000
 A04  CAJ  CAG  CAK  117.01  3.000
 A04  CAJ  CAG  CAC  124.32  3.000
 A04  CAK  CAG  CAC  118.66  3.000
 A04  HAK  CAK  CAH  119.47  3.000
 A04  HAK  CAK  CAG  118.96  3.000
 A04  CAH  CAK  CAG  121.56  3.000
 A04  HAH  CAH  CAF  120.30  3.000
 A04  HAH  CAH  CAK  119.59  3.000
 A04  CAF  CAH  CAK  120.09  3.000
 A04  HAF  CAF  CAI  119.77  3.000
 A04  HAF  CAF  CAH  120.63  3.000
 A04  CAI  CAF  CAH  119.60  3.000
 A04  HAI  CAI  CAJ  119.81  3.000
 A04  HAI  CAI  CAF  120.46  3.000
 A04  CAJ  CAI  CAF  119.72  3.000
 A04  OAS  CAJ  CAI  118.07  3.000
 A04  OAS  CAJ  CAG  119.89  3.000
 A04  CAI  CAJ  CAG  122.00  3.000
 A04  CAL  OAS  CAJ  118.01  3.000
 A04  FAM  CAL  FAO  108.10  3.000
 A04  FAM  CAL  FAN  106.55  3.000
 A04  FAO  CAL  FAN  108.59  3.000
 A04  FAM  CAL  OAS  112.63  3.000
 A04  FAO  CAL  OAS  107.74  3.000
 A04  FAN  CAL  OAS  113.07  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
 A04  CONST_01  CAE  CAC  OAP  CAA    0.00   0.0  0
 A04  CONST_02  CAG  CAC  OAP  CAA  180.00   0.0  0
 A04  CONST_03  CAC  CAE  CAD  CAA    0.00   0.0  0
 A04  CONST_04  CAE  CAD  CAA  OAP    0.00   0.0  0
 A04  CONST_05  CAD  CAE  CAC  OAP    0.00   0.0  0
 A04  CONST_08  CAC  OAP  CAA  CAD    0.00   0.0  0
 A04  CONST_09  CAG  CAC  CAE  CAD  180.00   0.0  0
 A04  CONST_12  CAH  CAK  CAG  CAC  180.00   0.0  0
 A04  CONST_13  CAI  CAJ  CAG  CAC  180.00   0.0  0
 A04  CONST_14  CAF  CAH  CAK  CAG    0.00   0.0  0
 A04  CONST_15  CAF  CAI  CAJ  CAG    0.00   0.0  0
 A04  CONST_16  CAI  CAJ  CAG  CAK    0.00   0.0  0
 A04  CONST_17  CAI  CAF  CAH  CAK    0.00   0.0  0
 A04  CONST_18  CAJ  CAG  CAK  CAH    0.00   0.0  0
 A04  CONST_19  CAJ  CAI  CAF  CAH    0.00   0.0  0
 A04  CONST_20  CAC  OAP  CAA  CAB  180.00   0.0  0
 A04  CONST_21  CAE  CAD  CAA  CAB  180.00   0.0  0
 A04  CONST_22  OAS  CAJ  CAG  CAC    0.00   0.0  0
 A04  CONST_23  OAS  CAJ  CAG  CAK  180.00   0.0  0
 A04  CONST_24  OAS  CAJ  CAI  CAF  180.00   0.0  0
 A04  CONST_25  HAE  CAE  CAD  CAA  180.00   0.0  0
 A04  CONST_26  HAD  CAD  CAA  OAP  180.00   0.0  0
 A04  CONST_27  HAK  CAK  CAG  CAC    0.00   0.0  0
 A04  CONST_28  HAH  CAH  CAK  CAG  180.00   0.0  0
 A04  CONST_29  HAI  CAI  CAJ  CAG  180.00   0.0  0
 A04  CONST_30  HAF  CAF  CAH  CAK  180.00   0.0  0
 A04  Var_01    OAP  CAA  CAB  OAQ   -1.49  30.0  2
 A04  Var_02    FAN  CAL  OAS  CAJ   55.14  30.0  3

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
 A04  plan-1  CAB  0.020
 A04  plan-1  CAA  0.020
 A04  plan-1  OAP  0.020
 A04  plan-1  CAD  0.020
 A04  plan-1  CAE  0.020
 A04  plan-1  CAC  0.020
 A04  plan-1  CAG  0.020
 A04  plan-1  HAD  0.020
 A04  plan-1  HAE  0.020
 A04  plan-2  CAC  0.020
 A04  plan-2  CAG  0.020
 A04  plan-2  CAK  0.020
 A04  plan-2  CAH  0.020
 A04  plan-2  CAF  0.020
 A04  plan-2  CAI  0.020
 A04  plan-2  CAJ  0.020
 A04  plan-2  OAS  0.020
 A04  plan-2  HAK  0.020
 A04  plan-2  HAH  0.020
 A04  plan-2  HAF  0.020
 A04  plan-2  HAI  0.020
 A04  plan-3  OAQ  0.020
 A04  plan-3  CAB  0.020
 A04  plan-3  OAR  0.020
 A04  plan-3  CAA  0.020

