# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 04:38:23 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  25  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 OK
;

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  -0.301   9.7398  2.1244  -15.8214
 1FL  CAN  C  CR6    0   0.532   9.6057  2.9873  -14.8051
 1FL  CAM  C  CR16   0  -0.554  10.7282  3.2574  -14.0469
 1FL  CAF  C  CR6    0   0.532  10.5847  4.1228  -12.9803
 1FL  FAE  F  F      0  -0.310  11.6624  4.4006  -12.2343
 1FL  CAG  C  CR16   0  -0.412   9.3728  4.7031  -12.6624
 1FL  CAH  C  CR16   0  -0.269   8.2751  4.4044  -13.4551
 1FL  CAO  C  CR6    0  -0.151   8.3571  3.5437  -14.5506
 1FL  CAP  C  CR6    0   0.099   7.1678  3.2295  -15.3667
 1FL  CAI  C  CR16   0  -0.327   7.1806  3.3233  -16.7543
 1FL  CAJ  C  CR6    0  -0.192   6.0687  3.0648  -17.5523
 1FL  CAC  C  C      0   0.409   6.2226  3.2224  -19.0658
 1FL  OAD  O  OC    -1  -0.595   7.3463  3.5929  -19.4623
 1FL  OAB  O  O      0  -0.585   5.2351  2.9766  -19.7790
 1FL  CAQ  C  CR16   0  -0.293   5.9740  2.8564  -14.7532
 1FL  CAR  C  CR16   0  -0.385   4.8521  2.5875  -15.5119
 1FL  CAK  C  CR6    0   0.321   4.8808  2.6829  -16.9060
 1FL  OAL  O  OH1    0  -0.608   3.7686  2.4121  -17.6119
 1FL  HAM  H  HCR6   0   0.301  11.6798  2.7956  -14.2761
 1FL  HAG  H  HCR6   0   0.284   9.2861  5.3790  -11.8227
 1FL  HAH  H  HCR6   0   0.274   7.3226  4.8643  -13.2245
 1FL  HAI  H  HCR6   0   0.241   8.0821  3.6371  -17.2621
 1FL  HAQ  H  HCR6   0   0.257   5.9183  2.7627  -13.6754
 1FL  HAR  H  HCR6   0   0.266   3.9353  2.2879  -15.0148
 1FL  HAL  H  HOH1   0   0.467   3.0600  2.1731  -17.0032

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    1.340  0.020  1.340
 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    1.340  0.020  1.340
 1FL  CAF  CAG  aromatic  1.381  0.020  1.381
 1FL  CAG  CAH  aromatic  1.387  0.020  1.387
 1FL  CAG  HAG  single    0.930  0.020  1.080
 1FL  CAH  CAO  aromatic  1.396  0.020  1.396
 1FL  CAH  HAH  single    0.930  0.020  1.080
 1FL  CAO  CAP  single    1.476  0.020  1.476
 1FL  CAP  CAI  aromatic  1.391  0.020  1.391
 1FL  CAP  CAQ  aromatic  1.393  0.020  1.393
 1FL  CAI  CAJ  aromatic  1.393  0.020  1.393
 1FL  CAI  HAI  single    0.930  0.020  1.080
 1FL  CAJ  CAC  single    1.529  0.020  1.529
 1FL  CAJ  CAK  aromatic  1.405  0.020  1.405
 1FL  CAC  OAD  deloc     1.248  0.020  1.248
 1FL  CAC  OAB  deloc     1.243  0.020  1.243
 1FL  CAQ  CAR  aromatic  1.381  0.020  1.381
 1FL  CAQ  HAQ  single    0.930  0.020  1.080
 1FL  CAR  CAK  aromatic  1.398  0.020  1.398
 1FL  CAR  HAR  single    0.930  0.020  1.080
 1FL  CAK  OAL  single    1.345  0.020  1.345
 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  123.44  3.000
 1FL  CAO  CAN  FAT  119.11  3.000
 1FL  CAM  CAN  FAT  117.45  3.000
 1FL  HAM  CAM  CAF  121.49  3.000
 1FL  HAM  CAM  CAN  120.99  3.000
 1FL  CAF  CAM  CAN  117.52  3.000
 1FL  CAG  CAF  FAE  119.39  3.000
 1FL  CAG  CAF  CAM  122.17  3.000
 1FL  FAE  CAF  CAM  118.45  3.000
 1FL  HAG  CAG  CAH  121.00  3.000
 1FL  HAG  CAG  CAF  120.78  3.000
 1FL  CAH  CAG  CAF  118.21  3.000
 1FL  HAH  CAH  CAO  118.74  3.000
 1FL  HAH  CAH  CAG  118.90  3.000
 1FL  CAO  CAH  CAG  122.35  3.000
 1FL  CAP  CAO  CAH  121.19  3.000
 1FL  CAP  CAO  CAN  122.49  3.000
 1FL  CAH  CAO  CAN  116.31  3.000
 1FL  CAQ  CAP  CAI  117.73  3.000
 1FL  CAQ  CAP  CAO  120.26  3.000
 1FL  CAI  CAP  CAO  121.99  3.000
 1FL  HAI  CAI  CAJ  116.77  3.000
 1FL  HAI  CAI  CAP  119.72  3.000
 1FL  CAJ  CAI  CAP  123.49  3.000
 1FL  CAK  CAJ  CAC  124.62  3.000
 1FL  CAK  CAJ  CAI  117.50  3.000
 1FL  CAC  CAJ  CAI  117.87  3.000
 1FL  OAB  CAC  OAD  126.30  3.000
 1FL  OAB  CAC  CAJ  117.88  3.000
 1FL  OAD  CAC  CAJ  115.83  3.000
 1FL  HAQ  CAQ  CAR  119.21  3.000
 1FL  HAQ  CAQ  CAP  120.36  3.000
 1FL  CAR  CAQ  CAP  120.42  3.000
 1FL  HAR  CAR  CAK  119.55  3.000
 1FL  HAR  CAR  CAQ  119.24  3.000
 1FL  CAK  CAR  CAQ  121.20  3.000
 1FL  OAL  CAK  CAR  119.52  3.000
 1FL  OAL  CAK  CAJ  120.83  3.000
 1FL  CAR  CAK  CAJ  119.65  3.000
 1FL  HAL  OAL  CAK  109.05  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  Var_01    OAD  CAC  CAJ  CAI   -0.92  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

