# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 13:59:14 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-(biphenyl-4-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1ccc(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
 0YF  0YF  '3-(biphenyl-4-yl)propanoic acid'  ligand  30  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0YF
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
 0YF  C1   C  CH2    0  -0.576  -3.5614  -0.1653  -0.5316
 0YF  C2   C  C      0   0.414  -5.0989  -0.1431  -0.4457
 0YF  O2   O  O      0  -0.606  -5.6175   0.0870   0.6640
 0YF  C14  C  CH2    0  -0.498  -2.8277   0.0944   0.7811
 0YF  C15  C  CR16   0  -0.294  -0.6519   1.2147   0.1778
 0YF  C16  C  CR16   0  -0.297   0.7178   1.1960  -0.0316
 0YF  C17  C  CR6    0   0.068   1.4591   0.0305   0.1715
 0YF  C18  C  CR6    0   0.125  -1.3365   0.0759   0.5986
 0YF  C19  C  CR6    0   0.091   2.9198   0.0067  -0.0426
 0YF  C20  C  CR16   0  -0.314   3.5469  -1.1207  -0.5778
 0YF  C21  C  CR16   0  -0.240   4.9199  -1.1467  -0.7738
 0YF  C22  C  CR16   0  -0.240   5.0848   1.0842   0.0911
 0YF  C23  C  CR16   0  -0.314   3.7119   1.1086   0.2882
 0YF  C27  C  CR16   0  -0.269   5.6958  -0.0443  -0.4400
 0YF  C30  C  CR16   0  -0.294   0.7753  -1.1110   0.5915
 0YF  C31  C  CR16   0  -0.301  -0.5954  -1.0862   0.7994
 0YF  H1   H  HCH2   0   0.228  -3.2520  -1.1332  -0.9409
 0YF  H2   H  HCH2   0   0.229  -3.2486   0.5721  -1.2793
 0YF  H16  H  HCH2   0   0.229  -3.1348   1.0616   1.1852
 0YF  H17  H  HCH2   0   0.229  -3.1159  -0.6574   1.5188
 0YF  H18  H  HCR6   0   0.244  -1.2010   2.1339   0.0069
 0YF  H19  H  HCR6   0   0.249   1.2119   2.0967  -0.3748
 0YF  H20  H  HCR6   0   0.252   2.9540  -1.9809  -0.8635
 0YF  H21  H  HCR6   0   0.256   5.3833  -2.0291  -1.1957
 0YF  H22  H  HCR6   0   0.256   5.6800   1.9465   0.3628
 0YF  H23  H  HCR6   0   0.252   3.2551   1.9883   0.7240
 0YF  H24  H  HCR6   0   0.256   6.7669  -0.0643  -0.5932
 0YF  H25  H  HCR6   0   0.249   1.3227  -2.0259   0.7840
 0YF  H26  H  HCR6   0   0.245  -1.0950  -1.9863   1.1387
 0YF  OXT  O  OC    -1  -0.630  -5.7048  -0.3601  -1.5158

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
 0YF  C1   C2   single    1.540  0.020  1.540
 0YF  C1   C14  single    1.526  0.020  1.526
 0YF  C2   O2   deloc     1.246  0.020  1.246
 0YF  C14  C18  single    1.502  0.020  1.502
 0YF  C31  C18  aromatic  1.393  0.020  1.393
 0YF  C31  C30  aromatic  1.387  0.020  1.387
 0YF  C18  C15  aromatic  1.394  0.020  1.394
 0YF  C30  C17  aromatic  1.395  0.020  1.395
 0YF  C15  C16  aromatic  1.386  0.020  1.386
 0YF  C23  C22  aromatic  1.387  0.020  1.387
 0YF  C23  C19  aromatic  1.397  0.020  1.397
 0YF  C17  C16  aromatic  1.396  0.020  1.396
 0YF  C17  C19  single    1.477  0.020  1.477
 0YF  C22  C27  aromatic  1.389  0.020  1.389
 0YF  C19  C20  aromatic  1.397  0.020  1.397
 0YF  C27  C21  aromatic  1.389  0.020  1.389
 0YF  C20  C21  aromatic  1.387  0.020  1.387
 0YF  C1   H1   single    0.970  0.020  1.090
 0YF  C1   H2   single    0.970  0.020  1.090
 0YF  C14  H16  single    0.970  0.020  1.090
 0YF  C14  H17  single    0.970  0.020  1.090
 0YF  C15  H18  single    0.930  0.020  1.080
 0YF  C16  H19  single    0.930  0.020  1.080
 0YF  C20  H20  single    0.930  0.020  1.080
 0YF  C21  H21  single    0.930  0.020  1.080
 0YF  C22  H22  single    0.930  0.020  1.080
 0YF  C23  H23  single    0.930  0.020  1.080
 0YF  C27  H24  single    0.930  0.020  1.080
 0YF  C30  H25  single    0.930  0.020  1.080
 0YF  C31  H26  single    0.930  0.020  1.080
 0YF  C2   OXT  deloc     1.249  0.020  1.249

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
 0YF  H2   C1   H1   105.01  3.000
 0YF  H2   C1   C14  109.58  3.000
 0YF  H1   C1   C14  109.64  3.000
 0YF  H2   C1   C2   108.26  3.000
 0YF  H1   C1   C2   108.39  3.000
 0YF  C14  C1   C2   115.44  3.000
 0YF  OXT  C2   O2   126.38  3.000
 0YF  OXT  C2   C1   115.73  3.000
 0YF  O2   C2   C1   117.89  3.000
 0YF  H17  C14  H16  106.58  3.000
 0YF  H17  C14  C18  109.60  3.000
 0YF  H16  C14  C18  109.57  3.000
 0YF  H17  C14  C1   109.70  3.000
 0YF  H16  C14  C1   109.50  3.000
 0YF  C18  C14  C1   111.75  3.000
 0YF  H18  C15  C18  119.44  3.000
 0YF  H18  C15  C16  119.22  3.000
 0YF  C18  C15  C16  121.34  3.000
 0YF  H19  C16  C17  119.87  3.000
 0YF  H19  C16  C15  119.18  3.000
 0YF  C17  C16  C15  120.94  3.000
 0YF  C30  C17  C19  121.01  3.000
 0YF  C19  C17  C16  121.18  3.000
 0YF  C30  C17  C16  117.81  3.000
 0YF  C31  C18  C15  117.64  3.000
 0YF  C15  C18  C14  120.94  3.000
 0YF  C31  C18  C14  121.39  3.000
 0YF  C23  C19  C20  118.23  3.000
 0YF  C20  C19  C17  120.85  3.000
 0YF  C23  C19  C17  120.92  3.000
 0YF  H20  C20  C21  119.31  3.000
 0YF  H20  C20  C19  119.76  3.000
 0YF  C21  C20  C19  120.91  3.000
 0YF  H21  C21  C27  120.11  3.000
 0YF  H21  C21  C20  119.61  3.000
 0YF  C27  C21  C20  120.27  3.000
 0YF  H22  C22  C27  120.09  3.000
 0YF  H22  C22  C23  119.64  3.000
 0YF  C27  C22  C23  120.27  3.000
 0YF  H23  C23  C22  119.27  3.000
 0YF  H23  C23  C19  119.80  3.000
 0YF  C22  C23  C19  120.91  3.000
 0YF  H24  C27  C22  120.30  3.000
 0YF  H24  C27  C21  120.29  3.000
 0YF  C22  C27  C21  119.42  3.000
 0YF  H25  C30  C31  119.21  3.000
 0YF  H25  C30  C17  119.78  3.000
 0YF  C31  C30  C17  120.99  3.000
 0YF  H26  C31  C30  119.19  3.000
 0YF  H26  C31  C18  119.52  3.000
 0YF  C30  C31  C18  121.29  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
 0YF  CONST_01  C30  C31  C18  C15     0.00   0.0  0
 0YF  CONST_02  C30  C17  C16  C15     0.00   0.0  0
 0YF  CONST_03  C19  C17  C16  C15   180.00   0.0  0
 0YF  CONST_04  C31  C18  C15  C16     0.00   0.0  0
 0YF  CONST_05  C31  C30  C17  C16     0.00   0.0  0
 0YF  CONST_08  C18  C31  C30  C17     0.00   0.0  0
 0YF  CONST_09  C18  C15  C16  C17     0.00   0.0  0
 0YF  CONST_10  C22  C23  C19  C17   180.00   0.0  0
 0YF  CONST_11  C21  C20  C19  C17   180.00   0.0  0
 0YF  CONST_12  C27  C22  C23  C19     0.00   0.0  0
 0YF  CONST_13  C31  C30  C17  C19   180.00   0.0  0
 0YF  CONST_14  C27  C21  C20  C19     0.00   0.0  0
 0YF  CONST_15  C22  C23  C19  C20     0.00   0.0  0
 0YF  CONST_17  C22  C27  C21  C20     0.00   0.0  0
 0YF  CONST_18  C23  C22  C27  C21     0.00   0.0  0
 0YF  CONST_19  C23  C19  C20  C21     0.00   0.0  0
 0YF  CONST_21  C30  C31  C18  C14   180.00   0.0  0
 0YF  CONST_22  C16  C15  C18  C14   180.00   0.0  0
 0YF  CONST_23  H26  C31  C18  C15   180.00   0.0  0
 0YF  CONST_24  H25  C30  C17  C16   180.00   0.0  0
 0YF  CONST_25  H18  C15  C16  C17   180.00   0.0  0
 0YF  CONST_26  H23  C23  C19  C17     0.00   0.0  0
 0YF  CONST_27  H20  C20  C19  C17     0.00   0.0  0
 0YF  CONST_28  H19  C16  C15  C18   180.00   0.0  0
 0YF  CONST_29  H22  C22  C23  C19   180.00   0.0  0
 0YF  CONST_30  H21  C21  C20  C19   180.00   0.0  0
 0YF  CONST_31  H24  C27  C21  C20   180.00   0.0  0
 0YF  Var_01    C31  C18  C14  C1    -93.23  30.0  2
 0YF  Var_02    C18  C14  C1   C2   -179.08  30.0  3
 0YF  Var_03    C14  C1   C2   O2      0.35  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
 0YF  plan-1  C17  0.020
 0YF  plan-1  C19  0.020
 0YF  plan-1  C20  0.020
 0YF  plan-1  C21  0.020
 0YF  plan-1  C22  0.020
 0YF  plan-1  C23  0.020
 0YF  plan-1  C27  0.020
 0YF  plan-1  H20  0.020
 0YF  plan-1  H21  0.020
 0YF  plan-1  H22  0.020
 0YF  plan-1  H23  0.020
 0YF  plan-1  H24  0.020
 0YF  plan-2  C14  0.020
 0YF  plan-2  C15  0.020
 0YF  plan-2  C16  0.020
 0YF  plan-2  C17  0.020
 0YF  plan-2  C18  0.020
 0YF  plan-2  C19  0.020
 0YF  plan-2  C30  0.020
 0YF  plan-2  C31  0.020
 0YF  plan-2  H18  0.020
 0YF  plan-2  H19  0.020
 0YF  plan-2  H25  0.020
 0YF  plan-2  H26  0.020
 0YF  plan-3  C1   0.020
 0YF  plan-3  C2   0.020
 0YF  plan-3  O2   0.020
 0YF  plan-3  OXT  0.020

