# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 00:53:55 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
#
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
 FHI  FHI  '2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-carboxylic acid'  ligand  26  19  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FHI
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
 FHI  FAT  F  F     0  -0.334   1.1684  -1.6237   3.0789
 FHI  CAN  C  CR6   0   0.586   0.2525  -0.7164   3.4380
 FHI  CAM  C  CR16  0  -0.616  -0.2032  -0.7435   4.7411
 FHI  CAF  C  CR6   0   0.638  -1.1678   0.1778   5.0994
 FHI  FAE  F  F     0  -0.266  -1.6221   0.1702   6.3570
 FHI  CAG  C  CR16  0  -0.443  -1.6742   1.0990   4.2034
 FHI  CAH  C  CR16  0  -0.211  -1.1848   1.0914   2.9075
 FHI  CAO  C  CR6   0  -0.209  -0.2072   0.1891   2.4890
 FHI  CAP  C  CR6   0  -0.009   0.2831   0.1862   1.0971
 FHI  CAI  C  CR16  0  -0.247   1.6333   0.2161   0.7924
 FHI  CAJ  C  CR6   0  -0.141   2.0777   0.2379  -0.5285
 FHI  CAC  C  C     0   0.548   3.5104   0.2716  -0.8590
 FHI  OAD  O  OH1   0  -0.635   4.3126   0.2932   0.1864
 FHI  OAB  O  O     0  -0.389   3.9301   0.2789  -2.0036
 FHI  CAQ  C  CR16  0  -0.161  -0.6330   0.1790   0.0411
 FHI  CAR  C  CR6   0  -0.332  -0.2111   0.2042  -1.2718
 FHI  IAS  I  I     0   0.074  -1.6137   0.1871  -2.8262
 FHI  CAK  C  CR6   0   0.367   1.1506   0.2308  -1.5913
 FHI  OAL  O  OH1   0  -0.618   1.5074   0.2490  -2.8634
 FHI  HAM  H  HCR6  0   0.279   0.1780  -1.4680   5.4482
 FHI  HAG  H  HCR6  0   0.294  -2.4272   1.8121   4.5091
 FHI  HAH  H  HCR6  0   0.268  -1.5664   1.8188   2.2030
 FHI  HAI  H  HCR6  0   0.294   2.3598   0.2451   1.5918
 FHI  HAD  H  HOH1  0   0.495   5.2348   0.3079  -0.1088
 FHI  HAQ  H  HCR6  0   0.304  -1.6924   0.1409   0.2607
 FHI  HAL  H  HOH1  0   0.464   2.4900   0.2535  -2.9085

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
 FHI  FAT  CAN  single    1.338  0.020  1.338
 FHI  CAN  CAM  aromatic  1.381  0.020  1.381
 FHI  CAN  CAO  aromatic  1.390  0.020  1.390
 FHI  CAM  CAF  aromatic  1.381  0.020  1.381
 FHI  CAM  HAM  single    0.930  0.020  1.080
 FHI  CAF  FAE  single    1.337  0.020  1.337
 FHI  CAF  CAG  aromatic  1.381  0.020  1.381
 FHI  CAG  CAH  aromatic  1.385  0.020  1.385
 FHI  CAG  HAG  single    0.930  0.020  1.080
 FHI  CAH  CAO  aromatic  1.395  0.020  1.395
 FHI  CAH  HAH  single    0.930  0.020  1.080
 FHI  CAO  CAP  single    1.476  0.020  1.476
 FHI  CAP  CAI  aromatic  1.384  0.020  1.384
 FHI  CAP  CAQ  aromatic  1.398  0.020  1.398
 FHI  CAI  CAJ  aromatic  1.394  0.020  1.394
 FHI  CAI  HAI  single    0.930  0.020  1.080
 FHI  CAJ  CAC  single    1.471  0.020  1.471
 FHI  CAJ  CAK  aromatic  1.410  0.020  1.410
 FHI  CAC  OAD  single    1.318  0.020  1.318
 FHI  CAC  OAB  double    1.219  0.020  1.219
 FHI  OAD  HAD  single    0.850  0.020  0.980
 FHI  CAQ  CAR  aromatic  1.379  0.020  1.379
 FHI  CAQ  HAQ  single    0.930  0.020  1.080
 FHI  CAR  IAS  single    2.094  0.020  2.094
 FHI  CAR  CAK  aromatic  1.399  0.020  1.399
 FHI  CAK  OAL  single    1.321  0.020  1.321
 FHI  OAL  HAL  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
 FHI  CAO  CAN  CAM  123.23  3.000
 FHI  CAO  CAN  FAT  119.00  3.000
 FHI  CAM  CAN  FAT  117.76  3.000
 FHI  HAM  CAM  CAF  121.56  3.000
 FHI  HAM  CAM  CAN  120.91  3.000
 FHI  CAF  CAM  CAN  117.53  3.000
 FHI  CAG  CAF  FAE  119.30  3.000
 FHI  CAG  CAF  CAM  122.18  3.000
 FHI  FAE  CAF  CAM  118.52  3.000
 FHI  HAG  CAG  CAH  120.94  3.000
 FHI  HAG  CAG  CAF  120.78  3.000
 FHI  CAH  CAG  CAF  118.27  3.000
 FHI  HAH  CAH  CAO  119.13  3.000
 FHI  HAH  CAH  CAG  118.74  3.000
 FHI  CAO  CAH  CAG  122.13  3.000
 FHI  CAP  CAO  CAH  121.14  3.000
 FHI  CAP  CAO  CAN  122.19  3.000
 FHI  CAH  CAO  CAN  116.65  3.000
 FHI  CAQ  CAP  CAI  118.22  3.000
 FHI  CAQ  CAP  CAO  119.65  3.000
 FHI  CAI  CAP  CAO  122.11  3.000
 FHI  HAI  CAI  CAJ  119.10  3.000
 FHI  HAI  CAI  CAP  119.56  3.000
 FHI  CAJ  CAI  CAP  121.32  3.000
 FHI  CAK  CAJ  CAC  118.11  3.000
 FHI  CAK  CAJ  CAI  120.29  3.000
 FHI  CAC  CAJ  CAI  121.60  3.000
 FHI  OAB  CAC  OAD  122.35  3.000
 FHI  OAB  CAC  CAJ  123.13  3.000
 FHI  OAD  CAC  CAJ  114.53  3.000
 FHI  HAD  OAD  CAC  109.76  3.000
 FHI  HAQ  CAQ  CAR  119.55  3.000
 FHI  HAQ  CAQ  CAP  119.22  3.000
 FHI  CAR  CAQ  CAP  121.23  3.000
 FHI  CAK  CAR  IAS  118.86  3.000
 FHI  CAK  CAR  CAQ  121.03  3.000
 FHI  IAS  CAR  CAQ  120.11  3.000
 FHI  OAL  CAK  CAR  118.88  3.000
 FHI  OAL  CAK  CAJ  123.22  3.000
 FHI  CAR  CAK  CAJ  117.90  3.000
 FHI  HAL  OAL  CAK  108.30  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
 FHI  CONST_01  CAG  CAF  CAM  CAN    0.00   0.0  0
 FHI  CONST_02  CAG  CAH  CAO  CAN    0.00   0.0  0
 FHI  CONST_05  CAH  CAO  CAN  CAM    0.00   0.0  0
 FHI  CONST_06  CAP  CAO  CAN  CAM  180.00   0.0  0
 FHI  CONST_07  CAH  CAG  CAF  CAM    0.00   0.0  0
 FHI  CONST_08  CAO  CAN  CAM  CAF    0.00   0.0  0
 FHI  CONST_09  CAO  CAH  CAG  CAF    0.00   0.0  0
 FHI  CONST_10  CAP  CAO  CAH  CAG  180.00   0.0  0
 FHI  CONST_13  CAJ  CAI  CAP  CAO  180.00   0.0  0
 FHI  CONST_14  CAR  CAQ  CAP  CAO  180.00   0.0  0
 FHI  CONST_15  CAK  CAJ  CAI  CAP    0.00   0.0  0
 FHI  CONST_16  CAK  CAR  CAQ  CAP    0.00   0.0  0
 FHI  CONST_17  CAR  CAQ  CAP  CAI    0.00   0.0  0
 FHI  CONST_18  CAR  CAK  CAJ  CAI    0.00   0.0  0
 FHI  CONST_19  CAQ  CAP  CAI  CAJ    0.00   0.0  0
 FHI  CONST_20  CAQ  CAR  CAK  CAJ    0.00   0.0  0
 FHI  CONST_21  CAF  CAM  CAN  FAT  180.00   0.0  0
 FHI  CONST_22  CAH  CAO  CAN  FAT  180.00   0.0  0
 FHI  CONST_23  CAP  CAO  CAN  FAT    0.00   0.0  0
 FHI  CONST_24  FAE  CAF  CAM  CAN  180.00   0.0  0
 FHI  CONST_25  CAH  CAG  CAF  FAE  180.00   0.0  0
 FHI  CONST_26  CAC  CAJ  CAI  CAP  180.00   0.0  0
 FHI  CONST_27  IAS  CAR  CAQ  CAP  180.00   0.0  0
 FHI  CONST_28  OAL  CAK  CAJ  CAI  180.00   0.0  0
 FHI  CONST_29  IAS  CAR  CAK  CAJ  180.00   0.0  0
 FHI  CONST_30  CAR  CAK  CAJ  CAC  180.00   0.0  0
 FHI  CONST_31  OAL  CAK  CAR  CAQ  180.00   0.0  0
 FHI  CONST_32  HAH  CAH  CAO  CAN  180.00   0.0  0
 FHI  CONST_33  HAG  CAG  CAF  CAM  180.00   0.0  0
 FHI  CONST_34  HAM  CAM  CAF  CAG  180.00   0.0  0
 FHI  CONST_35  HAI  CAI  CAP  CAO    0.00   0.0  0
 FHI  CONST_36  HAQ  CAQ  CAP  CAO    0.00   0.0  0
 FHI  CONST_37  HAD  OAD  CAC  CAJ  180.00   0.0  0
 FHI  Var_01    OAD  CAC  CAJ  CAI   -0.69  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
 FHI  plan-1  FAT  0.020
 FHI  plan-1  CAN  0.020
 FHI  plan-1  CAM  0.020
 FHI  plan-1  CAF  0.020
 FHI  plan-1  FAE  0.020
 FHI  plan-1  CAG  0.020
 FHI  plan-1  CAH  0.020
 FHI  plan-1  CAO  0.020
 FHI  plan-1  CAP  0.020
 FHI  plan-1  HAM  0.020
 FHI  plan-1  HAG  0.020
 FHI  plan-1  HAH  0.020
 FHI  plan-2  CAO  0.020
 FHI  plan-2  CAP  0.020
 FHI  plan-2  CAI  0.020
 FHI  plan-2  CAJ  0.020
 FHI  plan-2  CAC  0.020
 FHI  plan-2  CAQ  0.020
 FHI  plan-2  CAR  0.020
 FHI  plan-2  IAS  0.020
 FHI  plan-2  CAK  0.020
 FHI  plan-2  OAL  0.020
 FHI  plan-2  HAI  0.020
 FHI  plan-2  HAQ  0.020
 FHI  plan-3  CAJ  0.020
 FHI  plan-3  CAC  0.020
 FHI  plan-3  OAD  0.020
 FHI  plan-3  OAB  0.020
 FHI  plan-3  HAD  0.020

