# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:27:19 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  26  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  OH1   0  -0.590   3.0700   1.7211  -1.1646
 A04  CAB   C  C     0   0.452   3.5918   0.9280  -0.2431
 A04  OAR   O  O     0  -0.439   4.7142   1.0250   0.1941
 A04  CAA   C  CR5   0   0.226   2.6657  -0.1030   0.2087
 A04  OAP   O  O     0  -0.415   1.4203  -0.1590  -0.3061
 A04  CAD   C  CR15  0  -0.290   2.8394  -1.0950   1.1239
 A04  CAE   C  CR15  0  -0.351   1.6166  -1.8018   1.1701
 A04  CAC   C  CR5   0   0.392   0.7847  -1.1850   0.2773
 A04  CAG   C  CR6   0  -0.040  -0.5899  -1.4844  -0.0985
 A04  CAK   C  CR16  0  -0.320  -1.0332  -2.8064  -0.0053
 A04  CAH   C  CR16  0  -0.232  -2.3320  -3.1535  -0.3325
 A04  CAF   C  CR16  0  -0.257  -3.2179  -2.1839  -0.7813
 A04  CAI   C  CR16  0  -0.293  -2.8029  -0.8651  -0.8841
 A04  CAJ   C  CR6   0   0.294  -1.5069  -0.5269  -0.5372
 A04  OAS   O  O2    0  -0.517  -1.1118   0.7953  -0.6772
 A04  CAL   C  CT    0   1.083  -1.3024   1.6229   0.3590
 A04  FAN   F  F     0  -0.300  -0.7196   1.1922   1.4790
 A04  FAO   F  F     0  -0.274  -0.7820   2.7950   0.0367
 A04  FAM   F  F     0  -0.298  -2.5940   1.8022   0.6433
 A04  HOAQ  H  HOH1  0   0.492   3.7214   2.3867  -1.4322
 A04  HAD   H  HCR5  0   0.285   3.7301  -1.2904   1.6983
 A04  HAE   H  HCR5  0   0.281   1.3770  -2.6461   1.7956
 A04  HAK   H  HCR6  0   0.273  -0.3400  -3.5735   0.3138
 A04  HAH   H  HCR6  0   0.273  -2.6451  -4.1858  -0.2563
 A04  HAF   H  HCR6  0   0.276  -4.2296  -2.4494  -1.0553
 A04  HAI   H  HCR6  0   0.286  -3.4814  -0.1021  -1.2421

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   single    1.323  0.020  1.323
 A04  OAQ  HOAQ  single    0.850  0.020  0.980
 A04  CAB  OAR   double    1.208  0.020  1.208
 A04  CAB  CAA   single    1.458  0.020  1.458
 A04  CAA  OAP   aromatic  1.349  0.020  1.349
 A04  CAA  CAD   aromatic  1.361  0.020  1.361
 A04  OAP  CAC   aromatic  1.341  0.020  1.341
 A04  CAD  CAE   aromatic  1.413  0.020  1.413
 A04  CAD  HAD   single    0.930  0.020  1.080
 A04  CAE  CAC   aromatic  1.367  0.020  1.367
 A04  CAE  HAE   single    0.930  0.020  1.080
 A04  CAC  CAG   single    1.456  0.020  1.456
 A04  CAG  CAK   aromatic  1.397  0.020  1.397
 A04  CAG  CAJ   aromatic  1.396  0.020  1.396
 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    1.387  0.020  1.387
 A04  OAS  CAL   single    1.340  0.020  1.340
 A04  CAL  FAN   single    1.334  0.020  1.334
 A04  CAL  FAO   single    1.322  0.020  1.322
 A04  CAL  FAM   single    1.335  0.020  1.335

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  HOAQ  OAQ  CAB  109.82  3.000
 A04  CAA   CAB  OAR  122.33  3.000
 A04  CAA   CAB  OAQ  112.91  3.000
 A04  OAR   CAB  OAQ  124.76  3.000
 A04  CAD   CAA  OAP  110.14  3.000
 A04  CAD   CAA  CAB  130.01  3.000
 A04  OAP   CAA  CAB  119.85  3.000
 A04  CAC   OAP  CAA  107.67  3.000
 A04  HAD   CAD  CAE  127.38  3.000
 A04  HAD   CAD  CAA  126.59  3.000
 A04  CAE   CAD  CAA  106.03  3.000
 A04  HAE   CAE  CAC  126.66  3.000
 A04  HAE   CAE  CAD  127.09  3.000
 A04  CAC   CAE  CAD  106.23  3.000
 A04  CAG   CAC  CAE  130.55  3.000
 A04  CAG   CAC  OAP  119.51  3.000
 A04  CAE   CAC  OAP  109.94  3.000
 A04  CAJ   CAG  CAK  117.47  3.000
 A04  CAJ   CAG  CAC  124.05  3.000
 A04  CAK   CAG  CAC  118.47  3.000
 A04  HAK   CAK  CAH  119.55  3.000
 A04  HAK   CAK  CAG  119.16  3.000
 A04  CAH   CAK  CAG  121.29  3.000
 A04  HAH   CAH  CAF  120.33  3.000
 A04  HAH   CAH  CAK  119.64  3.000
 A04  CAF   CAH  CAK  120.02  3.000
 A04  HAF   CAF  CAI  119.66  3.000
 A04  HAF   CAF  CAH  120.51  3.000
 A04  CAI   CAF  CAH  119.83  3.000
 A04  HAI   CAI  CAJ  119.87  3.000
 A04  HAI   CAI  CAF  120.51  3.000
 A04  CAJ   CAI  CAF  119.62  3.000
 A04  OAS   CAJ  CAI  118.33  3.000
 A04  OAS   CAJ  CAG  119.89  3.000
 A04  CAI   CAJ  CAG  121.75  3.000
 A04  CAL   OAS  CAJ  118.05  3.000
 A04  FAM   CAL  FAO  108.28  3.000
 A04  FAM   CAL  FAN  106.70  3.000
 A04  FAO   CAL  FAN  108.59  3.000
 A04  FAM   CAL  OAS  112.68  3.000
 A04  FAO   CAL  OAS  107.64  3.000
 A04  FAN   CAL  OAS  112.81  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  CONST_31  HOAQ  OAQ  CAB  CAA  180.00   0.0  0
 A04  Var_01    OAP   CAA  CAB  OAQ   -0.57  30.0  2
 A04  Var_02    FAN   CAL  OAS  CAJ   56.39  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
 A04  plan-3  HOAQ  0.020

