# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:56:52 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: biphenyl-4-ylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(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
 BP4  BP4  'biphenyl-4-ylacetic acid '  ligand  28  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BP4
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
 BP4  CA   C  CH2   0  -0.690  -3.3937   0.1458  -0.8562
 BP4  C    C  C     0   0.556  -4.1672  -0.2863   0.3660
 BP4  O    O  O     0  -0.434  -3.6793  -0.6775   1.3946
 BP4  C2   C  CR6   0   0.076   0.8751   0.0571  -0.2285
 BP4  C3   C  CR16  0  -0.298   0.1811  -1.0922  -0.6110
 BP4  C4   C  CR16  0  -0.279  -1.1890  -1.0626  -0.8142
 BP4  C5   C  CR6   0   0.134  -1.9111   0.1141  -0.6425
 BP4  C6   C  CR16  0  -0.283  -1.2235   1.2603  -0.2597
 BP4  C1   C  CR16  0  -0.297   0.1476   1.2347  -0.0559
 BP4  C11  C  CR16  0  -0.267   5.1138  -0.0373   0.3546
 BP4  C18  C  CR16  0  -0.312   3.1369   1.1044  -0.4092
 BP4  C20  C  CR6   0   0.089   2.3370   0.0268  -0.0235
 BP4  C23  C  CR16  0  -0.240   4.5111   1.0730  -0.2224
 BP4  C25  C  CR16  0  -0.311   2.9549  -1.0830   0.5562
 BP4  C26  C  CR16  0  -0.240   4.3291  -1.1151   0.7435
 BP4  HA1  H  HCH2  0   0.306  -3.6845  -0.5084  -1.6836
 BP4  HA2  H  HCH2  0   0.304  -3.7259   1.1485  -1.1381
 BP4  O2   O  OH1   0  -0.593  -5.4769  -0.1891   0.1670
 BP4  H4   H  HCR6  0   0.254  -1.6984  -1.9666  -1.1263
 BP4  H6   H  HCR6  0   0.254  -1.7650   2.1879  -0.1151
 BP4  H1   H  HCR6  0   0.254   0.6507   2.1406   0.2585
 BP4  H11  H  HCR6  0   0.257   6.1859  -0.0623   0.5000
 BP4  H18  H  HCR6  0   0.254   2.6862   1.9698  -0.8790
 BP4  H23  H  HCR6  0   0.257   5.1130   1.9158  -0.5372
 BP4  H25  H  HCR6  0   0.254   2.3561  -1.9243   0.8830
 BP4  H26  H  HCR6  0   0.258   4.7863  -1.9831   1.2005
 BP4  H12  H  HOH1  0   0.482  -5.9550  -0.4822   0.9571
 BP4  H3   H  HCR6  0   0.254   0.7199  -2.0173  -0.7755

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
 BP4  CA   C    single    1.510  0.020  1.510
 BP4  CA   C5   single    1.498  0.020  1.498
 BP4  CA   HA1  single    0.970  0.020  1.090
 BP4  CA   HA2  single    0.970  0.020  1.090
 BP4  C    O    double    1.204  0.020  1.204
 BP4  C    O2   single    1.328  0.020  1.328
 BP4  C2   C3   aromatic  1.396  0.020  1.396
 BP4  C2   C1   aromatic  1.395  0.020  1.395
 BP4  C2   C20  single    1.477  0.020  1.477
 BP4  C3   C4   aromatic  1.385  0.020  1.385
 BP4  C3   H3   single    0.930  0.020  1.080
 BP4  C4   C5   aromatic  1.391  0.020  1.391
 BP4  C4   H4   single    0.930  0.020  1.080
 BP4  C5   C6   aromatic  1.390  0.020  1.390
 BP4  C6   C1   aromatic  1.386  0.020  1.386
 BP4  C6   H6   single    0.930  0.020  1.080
 BP4  C1   H1   single    0.930  0.020  1.080
 BP4  C11  C23  aromatic  1.389  0.020  1.389
 BP4  C11  C26  aromatic  1.389  0.020  1.389
 BP4  C11  H11  single    0.930  0.020  1.080
 BP4  C18  C20  aromatic  1.396  0.020  1.396
 BP4  C18  C23  aromatic  1.387  0.020  1.387
 BP4  C18  H18  single    0.930  0.020  1.080
 BP4  C20  C25  aromatic  1.396  0.020  1.396
 BP4  C23  H23  single    0.930  0.020  1.080
 BP4  C25  C26  aromatic  1.387  0.020  1.387
 BP4  C25  H25  single    0.930  0.020  1.080
 BP4  C26  H26  single    0.930  0.020  1.080
 BP4  O2   H12  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
 BP4  HA2  CA   HA1  105.82  3.000
 BP4  HA2  CA   C5   110.91  3.000
 BP4  HA1  CA   C5   110.99  3.000
 BP4  HA2  CA   C    108.40  3.000
 BP4  HA1  CA   C    107.75  3.000
 BP4  C5   CA   C    112.68  3.000
 BP4  O2   C    O    123.47  3.000
 BP4  O2   C    CA   111.28  3.000
 BP4  O    C    CA   125.25  3.000
 BP4  C20  C2   C1   121.10  3.000
 BP4  C20  C2   C3   120.89  3.000
 BP4  C1   C2   C3   118.01  3.000
 BP4  H3   C3   C4   119.20  3.000
 BP4  H3   C3   C2   119.84  3.000
 BP4  C4   C3   C2   120.95  3.000
 BP4  H4   C4   C5   119.82  3.000
 BP4  H4   C4   C3   119.30  3.000
 BP4  C5   C4   C3   120.88  3.000
 BP4  C6   C5   C4   118.33  3.000
 BP4  C6   C5   CA   120.74  3.000
 BP4  C4   C5   CA   120.92  3.000
 BP4  H6   C6   C1   119.36  3.000
 BP4  H6   C6   C5   119.68  3.000
 BP4  C1   C6   C5   120.95  3.000
 BP4  H1   C1   C6   119.13  3.000
 BP4  H1   C1   C2   119.99  3.000
 BP4  C6   C1   C2   120.88  3.000
 BP4  H11  C11  C26  120.28  3.000
 BP4  H11  C11  C23  120.27  3.000
 BP4  C26  C11  C23  119.45  3.000
 BP4  H18  C18  C23  119.26  3.000
 BP4  H18  C18  C20  119.88  3.000
 BP4  C23  C18  C20  120.85  3.000
 BP4  C25  C20  C18  118.33  3.000
 BP4  C25  C20  C2   120.80  3.000
 BP4  C18  C20  C2   120.86  3.000
 BP4  H23  C23  C18  119.61  3.000
 BP4  H23  C23  C11  120.13  3.000
 BP4  C18  C23  C11  120.26  3.000
 BP4  H25  C25  C26  119.27  3.000
 BP4  H25  C25  C20  119.87  3.000
 BP4  C26  C25  C20  120.85  3.000
 BP4  H26  C26  C25  119.61  3.000
 BP4  H26  C26  C11  120.13  3.000
 BP4  C25  C26  C11  120.26  3.000
 BP4  H12  O2   C    110.01  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
 BP4  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 BP4  CONST_02  C5   C6   C1   C2     0.00   0.0  0
 BP4  CONST_03  C23  C18  C20  C2   180.00   0.0  0
 BP4  CONST_04  C26  C25  C20  C2   180.00   0.0  0
 BP4  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 BP4  CONST_08  C6   C5   C4   C3     0.00   0.0  0
 BP4  CONST_09  C1   C2   C3   C4     0.00   0.0  0
 BP4  CONST_10  C20  C2   C3   C4   180.00   0.0  0
 BP4  CONST_11  C1   C6   C5   C4     0.00   0.0  0
 BP4  CONST_12  C20  C2   C1   C6   180.00   0.0  0
 BP4  CONST_15  C20  C18  C23  C11    0.00   0.0  0
 BP4  CONST_16  C20  C25  C26  C11    0.00   0.0  0
 BP4  CONST_17  C26  C25  C20  C18    0.00   0.0  0
 BP4  CONST_18  C26  C11  C23  C18    0.00   0.0  0
 BP4  CONST_19  C25  C26  C11  C23    0.00   0.0  0
 BP4  CONST_20  C25  C20  C18  C23    0.00   0.0  0
 BP4  CONST_21  C3   C4   C5   CA   180.00   0.0  0
 BP4  CONST_22  C1   C6   C5   CA   180.00   0.0  0
 BP4  CONST_23  H4   C4   C3   C2   180.00   0.0  0
 BP4  CONST_24  H6   C6   C1   C2   180.00   0.0  0
 BP4  CONST_25  H18  C18  C20  C2     0.00   0.0  0
 BP4  CONST_26  H25  C25  C20  C2     0.00   0.0  0
 BP4  CONST_27  H1   C1   C2   C3   180.00   0.0  0
 BP4  CONST_28  H3   C3   C4   C5   180.00   0.0  0
 BP4  CONST_29  H11  C11  C23  C18  180.00   0.0  0
 BP4  CONST_30  H23  C23  C18  C20  180.00   0.0  0
 BP4  CONST_31  H26  C26  C25  C20  180.00   0.0  0
 BP4  CONST_32  H12  O2   C    CA   180.00   0.0  0
 BP4  Var_01    C4   C5   CA   C     84.61  30.0  2
 BP4  Var_02    C5   CA   C    O     -3.23  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
 BP4  plan-1  CA   0.020
 BP4  plan-1  C2   0.020
 BP4  plan-1  C3   0.020
 BP4  plan-1  C4   0.020
 BP4  plan-1  C5   0.020
 BP4  plan-1  C6   0.020
 BP4  plan-1  C1   0.020
 BP4  plan-1  C20  0.020
 BP4  plan-1  H4   0.020
 BP4  plan-1  H6   0.020
 BP4  plan-1  H1   0.020
 BP4  plan-1  H3   0.020
 BP4  plan-2  C2   0.020
 BP4  plan-2  C11  0.020
 BP4  plan-2  C18  0.020
 BP4  plan-2  C20  0.020
 BP4  plan-2  C23  0.020
 BP4  plan-2  C25  0.020
 BP4  plan-2  C26  0.020
 BP4  plan-2  H11  0.020
 BP4  plan-2  H18  0.020
 BP4  plan-2  H23  0.020
 BP4  plan-2  H25  0.020
 BP4  plan-2  H26  0.020
 BP4  plan-3  CA   0.020
 BP4  plan-3  C    0.020
 BP4  plan-3  O    0.020
 BP4  plan-3  O2   0.020
 BP4  plan-3  H12  0.020

