# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:42:16 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(ccc1O)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
 1FL  1FL  '2',4'-difluoro-4-hydroxybiphenyl-3-carboxylic acid'  ligand  26  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1FL
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
 1FL  FAT  F  F     0  -0.300   9.7587  2.1818  -15.8851
 1FL  CAN  C  CR6   0   0.538   9.6209  3.0174  -14.8473
 1FL  CAM  C  CR16  0  -0.554  10.7426  3.2838  -14.0873
 1FL  CAF  C  CR6   0   0.536  10.5925  4.1244  -13.0019
 1FL  FAE  F  F     0  -0.308  11.6687  4.3980  -12.2543
 1FL  CAG  C  CR16  0  -0.412   9.3754  4.6846  -12.6671
 1FL  CAH  C  CR16  0  -0.265   8.2779  4.3905  -13.4608
 1FL  CAO  C  CR6   0  -0.153   8.3684  3.5544  -14.5741
 1FL  CAP  C  CR6   0   0.100   7.1788  3.2400  -15.3896
 1FL  CAI  C  CR16  0  -0.306   7.1850  3.3600  -16.7707
 1FL  CAJ  C  CR6   0  -0.174   6.0575  3.0873  -17.5506
 1FL  CAC  C  C     0   0.548   6.1211  3.2357  -19.0230
 1FL  OAD  O  OH1   0  -0.601   7.3216  3.6302  -19.4414
 1FL  OAB  O  O     0  -0.434   5.2089  3.0299  -19.7859
 1FL  CAQ  C  CR16  0  -0.274   5.9927  2.8348  -14.7750
 1FL  CAR  C  CR16  0  -0.375   4.8648  2.5596  -15.5180
 1FL  CAK  C  CR6   0   0.366   4.8757  2.6758  -16.9093
 1FL  OAL  O  OH1   0  -0.596   3.7822  2.4022  -17.6248
 1FL  HAM  H  HCR6  0   0.304  11.6988  2.8391  -14.3304
 1FL  HAG  H  HCR6  0   0.287   9.2844  5.3409  -11.8127
 1FL  HAH  H  HCR6  0   0.279   7.3211  4.8339  -13.2164
 1FL  HAI  H  HCR6  0   0.268   8.0847  3.7020  -17.2609
 1FL  HAD  H  HOH1  0   0.486   7.3157  3.7095  -20.4065
 1FL  HAQ  H  HCR6  0   0.272   5.9514  2.7216  -13.6990
 1FL  HAR  H  HCR6  0   0.283   3.9594  2.2373  -15.0167
 1FL  HAL  H  HOH1  0   0.481   3.0641  2.1394  -17.0364

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
 1FL  FAT  CAN  single    1.339  0.020  1.339
 1FL  CAN  CAM  aromatic  1.381  0.020  1.381
 1FL  CAN  CAO  aromatic  1.390  0.020  1.390
 1FL  CAM  CAF  aromatic  1.381  0.020  1.381
 1FL  CAM  HAM  single    0.930  0.020  1.080
 1FL  CAF  FAE  single    1.339  0.020  1.339
 1FL  CAF  CAG  aromatic  1.381  0.020  1.381
 1FL  CAG  CAH  aromatic  1.386  0.020  1.386
 1FL  CAG  HAG  single    0.930  0.020  1.080
 1FL  CAH  CAO  aromatic  1.395  0.020  1.395
 1FL  CAH  HAH  single    0.930  0.020  1.080
 1FL  CAO  CAP  single    1.476  0.020  1.476
 1FL  CAP  CAI  aromatic  1.386  0.020  1.386
 1FL  CAP  CAQ  aromatic  1.396  0.020  1.396
 1FL  CAI  CAJ  aromatic  1.398  0.020  1.398
 1FL  CAI  HAI  single    0.930  0.020  1.080
 1FL  CAJ  CAC  single    1.481  0.020  1.481
 1FL  CAJ  CAK  aromatic  1.406  0.020  1.406
 1FL  CAC  OAD  single    1.331  0.020  1.331
 1FL  CAC  OAB  double    1.207  0.020  1.207
 1FL  OAD  HAD  single    0.850  0.020  0.980
 1FL  CAQ  CAR  aromatic  1.378  0.020  1.378
 1FL  CAQ  HAQ  single    0.930  0.020  1.080
 1FL  CAR  CAK  aromatic  1.396  0.020  1.396
 1FL  CAR  HAR  single    0.930  0.020  1.080
 1FL  CAK  OAL  single    1.335  0.020  1.335
 1FL  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
 1FL  CAO  CAN  CAM  123.32  3.000
 1FL  CAO  CAN  FAT  119.08  3.000
 1FL  CAM  CAN  FAT  117.60  3.000
 1FL  HAM  CAM  CAF  121.52  3.000
 1FL  HAM  CAM  CAN  120.98  3.000
 1FL  CAF  CAM  CAN  117.50  3.000
 1FL  CAG  CAF  FAE  119.36  3.000
 1FL  CAG  CAF  CAM  122.22  3.000
 1FL  FAE  CAF  CAM  118.42  3.000
 1FL  HAG  CAG  CAH  120.98  3.000
 1FL  HAG  CAG  CAF  120.79  3.000
 1FL  CAH  CAG  CAF  118.23  3.000
 1FL  HAH  CAH  CAO  118.88  3.000
 1FL  HAH  CAH  CAG  118.92  3.000
 1FL  CAO  CAH  CAG  122.19  3.000
 1FL  CAP  CAO  CAH  121.08  3.000
 1FL  CAP  CAO  CAN  122.36  3.000
 1FL  CAH  CAO  CAN  116.54  3.000
 1FL  CAQ  CAP  CAI  117.87  3.000
 1FL  CAQ  CAP  CAO  120.22  3.000
 1FL  CAI  CAP  CAO  121.89  3.000
 1FL  HAI  CAI  CAJ  118.71  3.000
 1FL  HAI  CAI  CAP  118.90  3.000
 1FL  CAJ  CAI  CAP  122.37  3.000
 1FL  CAK  CAJ  CAC  121.25  3.000
 1FL  CAK  CAJ  CAI  118.72  3.000
 1FL  CAC  CAJ  CAI  120.03  3.000
 1FL  OAB  CAC  OAD  122.24  3.000
 1FL  OAB  CAC  CAJ  125.37  3.000
 1FL  OAD  CAC  CAJ  112.39  3.000
 1FL  HAD  OAD  CAC  109.39  3.000
 1FL  HAQ  CAQ  CAR  118.92  3.000
 1FL  HAQ  CAQ  CAP  120.02  3.000
 1FL  CAR  CAQ  CAP  121.06  3.000
 1FL  HAR  CAR  CAK  119.48  3.000
 1FL  HAR  CAR  CAQ  119.58  3.000
 1FL  CAK  CAR  CAQ  120.94  3.000
 1FL  OAL  CAK  CAR  120.70  3.000
 1FL  OAL  CAK  CAJ  120.26  3.000
 1FL  CAR  CAK  CAJ  119.04  3.000
 1FL  HAL  OAL  CAK  109.79  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
 1FL  CONST_01  CAG  CAF  CAM  CAN    0.00   0.0  0
 1FL  CONST_02  CAG  CAH  CAO  CAN    0.00   0.0  0
 1FL  CONST_05  CAH  CAO  CAN  CAM    0.00   0.0  0
 1FL  CONST_06  CAP  CAO  CAN  CAM  180.00   0.0  0
 1FL  CONST_07  CAH  CAG  CAF  CAM    0.00   0.0  0
 1FL  CONST_08  CAO  CAN  CAM  CAF    0.00   0.0  0
 1FL  CONST_09  CAO  CAH  CAG  CAF    0.00   0.0  0
 1FL  CONST_10  CAP  CAO  CAH  CAG  180.00   0.0  0
 1FL  CONST_13  CAJ  CAI  CAP  CAO  180.00   0.0  0
 1FL  CONST_14  CAR  CAQ  CAP  CAO  180.00   0.0  0
 1FL  CONST_15  CAK  CAJ  CAI  CAP    0.00   0.0  0
 1FL  CONST_16  CAK  CAR  CAQ  CAP    0.00   0.0  0
 1FL  CONST_17  CAR  CAQ  CAP  CAI    0.00   0.0  0
 1FL  CONST_18  CAR  CAK  CAJ  CAI    0.00   0.0  0
 1FL  CONST_19  CAQ  CAP  CAI  CAJ    0.00   0.0  0
 1FL  CONST_20  CAQ  CAR  CAK  CAJ    0.00   0.0  0
 1FL  CONST_21  CAF  CAM  CAN  FAT  180.00   0.0  0
 1FL  CONST_22  CAH  CAO  CAN  FAT  180.00   0.0  0
 1FL  CONST_23  CAP  CAO  CAN  FAT    0.00   0.0  0
 1FL  CONST_24  FAE  CAF  CAM  CAN  180.00   0.0  0
 1FL  CONST_25  CAH  CAG  CAF  FAE  180.00   0.0  0
 1FL  CONST_26  CAC  CAJ  CAI  CAP  180.00   0.0  0
 1FL  CONST_27  OAL  CAK  CAJ  CAI  180.00   0.0  0
 1FL  CONST_28  CAR  CAK  CAJ  CAC  180.00   0.0  0
 1FL  CONST_29  OAL  CAK  CAR  CAQ  180.00   0.0  0
 1FL  CONST_30  HAH  CAH  CAO  CAN  180.00   0.0  0
 1FL  CONST_31  HAG  CAG  CAF  CAM  180.00   0.0  0
 1FL  CONST_32  HAM  CAM  CAF  CAG  180.00   0.0  0
 1FL  CONST_33  HAI  CAI  CAP  CAO    0.00   0.0  0
 1FL  CONST_34  HAQ  CAQ  CAP  CAO    0.00   0.0  0
 1FL  CONST_35  HAR  CAR  CAQ  CAP  180.00   0.0  0
 1FL  CONST_36  HAD  OAD  CAC  CAJ  180.00   0.0  0
 1FL  Var_01    OAD  CAC  CAJ  CAI    0.24  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
 1FL  plan-1  FAT  0.020
 1FL  plan-1  CAN  0.020
 1FL  plan-1  CAM  0.020
 1FL  plan-1  CAF  0.020
 1FL  plan-1  FAE  0.020
 1FL  plan-1  CAG  0.020
 1FL  plan-1  CAH  0.020
 1FL  plan-1  CAO  0.020
 1FL  plan-1  CAP  0.020
 1FL  plan-1  HAM  0.020
 1FL  plan-1  HAG  0.020
 1FL  plan-1  HAH  0.020
 1FL  plan-2  CAO  0.020
 1FL  plan-2  CAP  0.020
 1FL  plan-2  CAI  0.020
 1FL  plan-2  CAJ  0.020
 1FL  plan-2  CAC  0.020
 1FL  plan-2  CAQ  0.020
 1FL  plan-2  CAR  0.020
 1FL  plan-2  CAK  0.020
 1FL  plan-2  OAL  0.020
 1FL  plan-2  HAI  0.020
 1FL  plan-2  HAQ  0.020
 1FL  plan-2  HAR  0.020
 1FL  plan-3  CAJ  0.020
 1FL  plan-3  CAC  0.020
 1FL  plan-3  OAD  0.020
 1FL  plan-3  OAB  0.020
 1FL  plan-3  HAD  0.020

