# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:34:46 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (2S)-2-biphenyl-4-ylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C(O)=O)c1ccc(cc1)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
 BFL  BFL  '(2S)-2-biphenyl-4-ylpropanoic acid'  ligand  30  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BFL
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
 BFL  C1   C  CR16   0  -0.305  -0.2919   0.9812  -0.3881
 BFL  C2   C  C1     0  -0.270  -5.3414  -0.0115  -0.3101
 BFL  C3   C  C1     0  -0.240  -4.6508   1.1876  -0.1907
 BFL  C4   C  C1     0  -0.316  -3.2733   1.1878  -0.0258
 BFL  C5   C  CH1    0  -0.497   3.2144  -0.0084   0.7119
 BFL  C6   C  C      0   0.436   3.9825  -0.3888  -0.5852
 BFL  C7   C  CH3    0  -0.649   3.7255   1.3151   1.2858
 BFL  C8   C  CR16   0  -0.289   1.0831   0.9790  -0.2290
 BFL  C9   C  CR6    0   0.210   1.7246  -0.0048   0.5237
 BFL  C10  C  CR16   0  -0.324   0.9280  -0.9865   1.1042
 BFL  C11  C  CR16   0  -0.296  -0.4507  -0.9951   0.9428
 BFL  C12  C  CR6    0   0.066  -1.0891  -0.0092   0.1929
 BFL  C13  C  C      0   0.093  -2.5555  -0.0097   0.0195
 BFL  C14  C  C1     0  -0.316  -3.2628  -1.2080  -0.1033
 BFL  C15  C  C1     0  -0.240  -4.6405  -1.2096  -0.2655
 BFL  O1   O  OC    -1  -0.615   5.2260  -0.3487  -0.5042
 BFL  O2   O  O      0  -0.595   3.3121  -0.7136  -1.5815
 BFL  H1   H  HCR6   0   0.245  -0.7504   1.7522  -0.9959
 BFL  H4   H  H      0   0.252  -2.7532   2.1309   0.0894
 BFL  H5   H  HCH1   0   0.242   3.4482  -0.7895   1.4465
 BFL  H71  H  HCH3   0   0.229   4.7846   1.2437   1.5271
 BFL  H72  H  HCH3   0   0.215   3.6048   2.1379   0.5787
 BFL  H73  H  HCH3   0   0.220   3.1899   1.5823   2.1979
 BFL  H8   H  HCR6   0   0.238   1.6637   1.7586  -0.7071
 BFL  H10  H  HCR6   0   0.242   1.3936  -1.7634   1.7002
 BFL  H11  H  HCR6   0   0.245  -1.0329  -1.7701   1.4263
 BFL  H14  H  H      0   0.251  -2.7305  -2.1513  -0.0910
 BFL  H15  H  H      0   0.256  -5.1668  -2.1502  -0.3664
 BFL  H2   H  H      0   0.256  -6.4162  -0.0123  -0.4359
 BFL  H3   H  H      0   0.256  -5.1873   2.1274  -0.2180

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
 BFL  C1   C8   aromatic  1.384  0.020  1.384
 BFL  C1   C12  aromatic  1.398  0.020  1.398
 BFL  C1   H1   single    0.930  0.020  1.080
 BFL  C2   C3   aromatic  1.389  0.020  1.389
 BFL  C2   C15  aromatic  1.389  0.020  1.389
 BFL  C2   H2   single    0.930  0.020  1.080
 BFL  C3   C4   aromatic  1.387  0.020  1.387
 BFL  C3   H3   single    0.930  0.020  1.080
 BFL  C4   C13  aromatic  1.397  0.020  1.397
 BFL  C4   H4   single    0.930  0.020  1.080
 BFL  C5   C6   single    1.555  0.020  1.555
 BFL  C5   C7   single    1.530  0.020  1.530
 BFL  C5   C9   single    1.502  0.020  1.502
 BFL  C5   H5   single    0.970  0.020  1.090
 BFL  C6   O1   deloc     1.247  0.020  1.247
 BFL  C6   O2   deloc     1.244  0.020  1.244
 BFL  C7   H71  single    0.970  0.020  1.090
 BFL  C7   H72  single    0.970  0.020  1.090
 BFL  C7   H73  single    0.970  0.020  1.090
 BFL  C8   C9   aromatic  1.395  0.020  1.395
 BFL  C8   H8   single    0.930  0.020  1.080
 BFL  C9   C10  aromatic  1.391  0.020  1.391
 BFL  C10  C11  aromatic  1.388  0.020  1.388
 BFL  C10  H10  single    0.930  0.020  1.080
 BFL  C11  C12  aromatic  1.393  0.020  1.393
 BFL  C11  H11  single    0.930  0.020  1.080
 BFL  C12  C13  single    1.477  0.020  1.477
 BFL  C13  C14  aromatic  1.397  0.020  1.397
 BFL  C14  C15  aromatic  1.387  0.020  1.387
 BFL  C14  H14  single    0.930  0.020  1.080
 BFL  C15  H15  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
 BFL  H1   C1   C12  119.74  3.000
 BFL  H1   C1   C8   119.08  3.000
 BFL  C12  C1   C8   121.17  3.000
 BFL  H2   C2   C15  120.29  3.000
 BFL  H2   C2   C3   120.30  3.000
 BFL  C15  C2   C3   119.42  3.000
 BFL  H3   C3   C4   119.67  3.000
 BFL  H3   C3   C2   120.06  3.000
 BFL  C4   C3   C2   120.27  3.000
 BFL  H4   C4   C13  119.75  3.000
 BFL  H4   C4   C3   119.31  3.000
 BFL  C13  C4   C3   120.92  3.000
 BFL  H5   C5   C9   107.28  3.000
 BFL  H5   C5   C7   107.06  3.000
 BFL  C9   C5   C7   112.10  3.000
 BFL  H5   C5   C6   106.21  3.000
 BFL  C9   C5   C6   112.72  3.000
 BFL  C7   C5   C6   111.07  3.000
 BFL  O2   C6   O1   126.71  3.000
 BFL  O2   C6   C5   117.77  3.000
 BFL  O1   C6   C5   115.51  3.000
 BFL  H73  C7   H72  107.61  3.000
 BFL  H73  C7   H71  107.96  3.000
 BFL  H72  C7   H71  107.49  3.000
 BFL  H73  C7   C5   111.19  3.000
 BFL  H72  C7   C5   111.84  3.000
 BFL  H71  C7   C5   110.57  3.000
 BFL  H8   C8   C9   119.95  3.000
 BFL  H8   C8   C1   118.72  3.000
 BFL  C9   C8   C1   121.33  3.000
 BFL  C10  C9   C8   117.35  3.000
 BFL  C10  C9   C5   120.94  3.000
 BFL  C8   C9   C5   121.71  3.000
 BFL  H10  C10  C11  119.08  3.000
 BFL  H10  C10  C9   119.28  3.000
 BFL  C11  C10  C9   121.64  3.000
 BFL  H11  C11  C12  120.01  3.000
 BFL  H11  C11  C10  119.10  3.000
 BFL  C12  C11  C10  120.87  3.000
 BFL  C13  C12  C11  121.19  3.000
 BFL  C13  C12  C1   121.18  3.000
 BFL  C11  C12  C1   117.63  3.000
 BFL  C14  C13  C12  120.89  3.000
 BFL  C14  C13  C4   118.20  3.000
 BFL  C12  C13  C4   120.92  3.000
 BFL  H14  C14  C15  119.23  3.000
 BFL  H14  C14  C13  119.82  3.000
 BFL  C15  C14  C13  120.93  3.000
 BFL  H15  C15  C14  119.65  3.000
 BFL  H15  C15  C2   120.08  3.000
 BFL  C14  C15  C2   120.26  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
 BFL  CONST_01  C10  C9   C8   C1     0.00  0.0  0
 BFL  CONST_02  C10  C11  C12  C1     0.00  0.0  0
 BFL  CONST_05  C13  C4   C3   C2     0.00  0.0  0
 BFL  CONST_06  C13  C14  C15  C2     0.00  0.0  0
 BFL  CONST_07  C14  C15  C2   C3     0.00  0.0  0
 BFL  CONST_08  C12  C13  C4   C3   180.00  0.0  0
 BFL  CONST_09  C14  C13  C4   C3     0.00  0.0  0
 BFL  CONST_10  C15  C2   C3   C4     0.00  0.0  0
 BFL  CONST_12  C15  C14  C13  C4     0.00  0.0  0
 BFL  CONST_13  C11  C12  C1   C8     0.00  0.0  0
 BFL  CONST_14  C13  C12  C1   C8   180.00  0.0  0
 BFL  CONST_15  C11  C10  C9   C8     0.00  0.0  0
 BFL  CONST_16  C12  C1   C8   C9     0.00  0.0  0
 BFL  CONST_17  C12  C11  C10  C9     0.00  0.0  0
 BFL  CONST_18  C13  C12  C11  C10  180.00  0.0  0
 BFL  CONST_20  C15  C14  C13  C12  180.00  0.0  0
 BFL  CONST_21  C5   C9   C8   C1   180.00  0.0  0
 BFL  CONST_22  C11  C10  C9   C5   180.00  0.0  0
 BFL  CONST_23  H11  C11  C12  C1   180.00  0.0  0
 BFL  CONST_24  H4   C4   C3   C2   180.00  0.0  0
 BFL  CONST_25  H14  C14  C15  C2   180.00  0.0  0
 BFL  CONST_26  H15  C15  C2   C3   180.00  0.0  0
 BFL  CONST_27  H2   C2   C3   C4   180.00  0.0  0
 BFL  CONST_28  H10  C10  C9   C8   180.00  0.0  0
 BFL  CONST_29  H1   C1   C8   C9   180.00  0.0  0
 BFL  CONST_30  H8   C8   C9   C10  180.00  0.0  0
 BFL  CONST_31  H3   C3   C4   C13  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BFL  chir_01  C5  C6  C7  C9  negativ

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
 BFL  plan-1  C1   0.020
 BFL  plan-1  C5   0.020
 BFL  plan-1  C8   0.020
 BFL  plan-1  C9   0.020
 BFL  plan-1  C10  0.020
 BFL  plan-1  C11  0.020
 BFL  plan-1  C12  0.020
 BFL  plan-1  C13  0.020
 BFL  plan-1  H1   0.020
 BFL  plan-1  H8   0.020
 BFL  plan-1  H10  0.020
 BFL  plan-1  H11  0.020
 BFL  plan-2  C2   0.020
 BFL  plan-2  C3   0.020
 BFL  plan-2  C4   0.020
 BFL  plan-2  C12  0.020
 BFL  plan-2  C13  0.020
 BFL  plan-2  C14  0.020
 BFL  plan-2  C15  0.020
 BFL  plan-2  H4   0.020
 BFL  plan-2  H14  0.020
 BFL  plan-2  H15  0.020
 BFL  plan-2  H2   0.020
 BFL  plan-2  H3   0.020
 BFL  plan-3  C5   0.020
 BFL  plan-3  C6   0.020
 BFL  plan-3  O1   0.020
 BFL  plan-3  O2   0.020

