# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 20:21:30 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: (2-fluorobiphenyl-4-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(c(F)c1)c2ccccc2
#
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
 DF0  DF0  '(2-fluorobiphenyl-4-yl)acetic acid'  ligand  27  17  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DF0
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
 DF0  O    O  O      0  -0.594   3.7016   0.6469   1.3023
 DF0  C7   C  C      0   0.424   4.3048   0.1003   0.3638
 DF0  O1   O  OC    -1  -0.621   5.5346  -0.0674   0.2527
 DF0  C6   C  CH2    0  -0.699   3.4600  -0.4300  -0.8252
 DF0  C4   C  CR6    0   0.191   1.9843  -0.3629  -0.6078
 DF0  C5   C  CR16   0  -0.458   1.2837   0.8188  -0.8313
 DF0  C    C  CR6    0   0.526  -0.0760   0.8661  -0.6073
 DF0  F    F  F      0  -0.312  -0.7180   2.0201  -0.8679
 DF0  C3   C  CR16   0  -0.317   1.2689  -1.4716  -0.1622
 DF0  C2   C  CR16   0  -0.269  -0.0972  -1.4006   0.0589
 DF0  C1   C  CR6    0  -0.164  -0.8127  -0.2215  -0.1531
 DF0  C8   C  CR6    0   0.099  -2.2720  -0.1618   0.0690
 DF0  C13  C  CR16   0  -0.300  -2.8578   0.8557   0.8243
 DF0  C12  C  CR16   0  -0.241  -4.2266   0.8698   1.0489
 DF0  C11  C  CR16   0  -0.266  -5.0352  -0.1288   0.5215
 DF0  C10  C  CR16   0  -0.241  -4.4633  -1.1454  -0.2315
 DF0  C9   C  CR16   0  -0.302  -3.0938  -1.1603  -0.4554
 DF0  H2   H  HCH2   0   0.251   3.7374   0.1486  -1.7122
 DF0  H3   H  HCH2   0   0.247   3.7601  -1.4602  -1.0345
 DF0  H4   H  HCR6   0   0.263   1.7923   1.7034  -1.1956
 DF0  H5   H  HCR6   0   0.248   1.7880  -2.4046   0.0209
 DF0  H6   H  HCR6   0   0.259  -0.6244  -2.2758   0.4181
 DF0  H7   H  HCR6   0   0.251  -2.2430   1.6299   1.2643
 DF0  H8   H  HCR6   0   0.257  -4.6629   1.6630   1.6422
 DF0  H9   H  HCR6   0   0.257  -6.1028  -0.1153   0.6985
 DF0  H10  H  HCR6   0   0.257  -5.0830  -1.9275  -0.6507
 DF0  H11  H  HCR6   0   0.254  -2.6584  -1.9512  -1.0537

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
 DF0  C10  C11  aromatic  1.388  0.020  1.388
 DF0  C10  C9   aromatic  1.388  0.020  1.388
 DF0  C11  C12  aromatic  1.389  0.020  1.389
 DF0  C9   C8   aromatic  1.395  0.020  1.395
 DF0  C12  C13  aromatic  1.387  0.020  1.387
 DF0  C8   C13  aromatic  1.396  0.020  1.396
 DF0  C8   C1   single    1.477  0.020  1.477
 DF0  C1   C2   aromatic  1.395  0.020  1.395
 DF0  C1   C    aromatic  1.390  0.020  1.390
 DF0  C2   C3   aromatic  1.386  0.020  1.386
 DF0  F    C    single    1.346  0.020  1.346
 DF0  C    C5   aromatic  1.379  0.020  1.379
 DF0  C3   C4   aromatic  1.393  0.020  1.393
 DF0  C5   C4   aromatic  1.392  0.020  1.392
 DF0  C4   C6   single    1.493  0.020  1.493
 DF0  C6   C7   single    1.552  0.020  1.552
 DF0  C7   O    deloc     1.242  0.020  1.242
 DF0  C7   O1   deloc     1.246  0.020  1.246
 DF0  C6   H2   single    0.970  0.020  1.090
 DF0  C6   H3   single    0.970  0.020  1.090
 DF0  C5   H4   single    0.930  0.020  1.080
 DF0  C3   H5   single    0.930  0.020  1.080
 DF0  C2   H6   single    0.930  0.020  1.080
 DF0  C13  H7   single    0.930  0.020  1.080
 DF0  C12  H8   single    0.930  0.020  1.080
 DF0  C11  H9   single    0.930  0.020  1.080
 DF0  C10  H10  single    0.930  0.020  1.080
 DF0  C9   H11  single    0.930  0.020  1.080

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
 DF0  C6   C7   O1   115.02  3.000
 DF0  O1   C7   O    127.27  3.000
 DF0  C6   C7   O    117.70  3.000
 DF0  H3   C6   H2   105.87  3.000
 DF0  H3   C6   C4   109.96  3.000
 DF0  H2   C6   C4   110.16  3.000
 DF0  H3   C6   C7   108.62  3.000
 DF0  H2   C6   C7   107.59  3.000
 DF0  C4   C6   C7   114.27  3.000
 DF0  C3   C4   C5   117.95  3.000
 DF0  C5   C4   C6   120.81  3.000
 DF0  C3   C4   C6   121.24  3.000
 DF0  H4   C5   C    119.32  3.000
 DF0  H4   C5   C4   120.72  3.000
 DF0  C    C5   C4   119.96  3.000
 DF0  C1   C    F    118.77  3.000
 DF0  F    C    C5   117.92  3.000
 DF0  C1   C    C5   123.30  3.000
 DF0  H5   C3   C2   119.31  3.000
 DF0  H5   C3   C4   119.57  3.000
 DF0  C2   C3   C4   121.11  3.000
 DF0  H6   C2   C1   118.92  3.000
 DF0  H6   C2   C3   119.43  3.000
 DF0  C1   C2   C3   121.64  3.000
 DF0  C8   C1   C2   121.19  3.000
 DF0  C2   C1   C    116.04  3.000
 DF0  C8   C1   C    122.76  3.000
 DF0  C9   C8   C13  118.54  3.000
 DF0  C13  C8   C1   121.69  3.000
 DF0  C9   C8   C1   119.75  3.000
 DF0  H7   C13  C12  119.18  3.000
 DF0  H7   C13  C8   120.21  3.000
 DF0  C12  C13  C8   120.60  3.000
 DF0  H8   C12  C11  120.03  3.000
 DF0  H8   C12  C13  119.60  3.000
 DF0  C11  C12  C13  120.37  3.000
 DF0  H9   C11  C10  120.28  3.000
 DF0  H9   C11  C12  120.21  3.000
 DF0  C10  C11  C12  119.51  3.000
 DF0  H10  C10  C9   119.65  3.000
 DF0  H10  C10  C11  120.22  3.000
 DF0  C9   C10  C11  120.13  3.000
 DF0  H11  C9   C10  119.58  3.000
 DF0  H11  C9   C8   119.56  3.000
 DF0  C10  C9   C8   120.85  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
 DF0  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 DF0  CONST_02  C1   C    C5   C4     0.00   0.0  0
 DF0  CONST_03  C8   C1   C    C5   180.00   0.0  0
 DF0  CONST_04  C2   C1   C    C5     0.00   0.0  0
 DF0  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 DF0  CONST_08  C3   C2   C1   C      0.00   0.0  0
 DF0  CONST_09  C3   C4   C5   C      0.00   0.0  0
 DF0  CONST_10  C8   C1   C2   C3   180.00   0.0  0
 DF0  CONST_13  C10  C9   C8   C1   180.00   0.0  0
 DF0  CONST_14  C12  C13  C8   C1   180.00   0.0  0
 DF0  CONST_15  C11  C10  C9   C8     0.00   0.0  0
 DF0  CONST_16  C11  C12  C13  C8     0.00   0.0  0
 DF0  CONST_17  C10  C11  C12  C13    0.00   0.0  0
 DF0  CONST_18  C10  C9   C8   C13    0.00   0.0  0
 DF0  CONST_19  C9   C10  C11  C12    0.00   0.0  0
 DF0  CONST_20  C9   C8   C13  C12    0.00   0.0  0
 DF0  CONST_21  C2   C3   C4   C6   180.00   0.0  0
 DF0  CONST_22  C    C5   C4   C6   180.00   0.0  0
 DF0  CONST_23  F    C    C5   C4   180.00   0.0  0
 DF0  CONST_24  C8   C1   C    F      0.00   0.0  0
 DF0  CONST_25  C2   C1   C    F    180.00   0.0  0
 DF0  CONST_26  H6   C2   C3   C4   180.00   0.0  0
 DF0  CONST_27  H5   C3   C4   C5   180.00   0.0  0
 DF0  CONST_28  H4   C5   C4   C3   180.00   0.0  0
 DF0  CONST_29  H11  C9   C8   C1     0.00   0.0  0
 DF0  CONST_30  H7   C13  C8   C1     0.00   0.0  0
 DF0  CONST_31  H10  C10  C9   C8   180.00   0.0  0
 DF0  CONST_32  H8   C12  C13  C8   180.00   0.0  0
 DF0  CONST_33  H9   C11  C12  C13  180.00   0.0  0
 DF0  Var_01    C3   C4   C6   C7   -96.88  30.0  2
 DF0  Var_02    C4   C6   C7   O     -7.25  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
 DF0  plan-1  C6   0.020
 DF0  plan-1  C4   0.020
 DF0  plan-1  C5   0.020
 DF0  plan-1  C    0.020
 DF0  plan-1  F    0.020
 DF0  plan-1  C3   0.020
 DF0  plan-1  C2   0.020
 DF0  plan-1  C1   0.020
 DF0  plan-1  C8   0.020
 DF0  plan-1  H4   0.020
 DF0  plan-1  H5   0.020
 DF0  plan-1  H6   0.020
 DF0  plan-2  C1   0.020
 DF0  plan-2  C8   0.020
 DF0  plan-2  C13  0.020
 DF0  plan-2  C12  0.020
 DF0  plan-2  C11  0.020
 DF0  plan-2  C10  0.020
 DF0  plan-2  C9   0.020
 DF0  plan-2  H7   0.020
 DF0  plan-2  H8   0.020
 DF0  plan-2  H9   0.020
 DF0  plan-2  H10  0.020
 DF0  plan-2  H11  0.020
 DF0  plan-3  O    0.020
 DF0  plan-3  C7   0.020
 DF0  plan-3  O1   0.020
 DF0  plan-3  C6   0.020

