# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 23:29:51 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2,2'-biphenyl-3,5-diyldiacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cc(CC(O)=O)cc(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
 LNW  LNW  '2,2'-biphenyl-3,5-diyldiacetic acid'  ligand  34  20  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LNW
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
 LNW  C1   C  CH2   0  -0.696   1.9225   2.3861   0.7571
 LNW  C2   C  CR6   0   0.186   1.1649   1.1487   0.3796
 LNW  C3   C  CR16  0  -0.358   1.8416  -0.0070   0.0105
 LNW  O1   O  OH1   0  -0.593   2.8761   4.3627  -0.0696
 LNW  O2   O  O     0  -0.434   1.8496  -3.0229   1.6019
 LNW  O3   O  OH1   0  -0.593   2.8461  -4.3653   0.1246
 LNW  C11  C  CR16  0  -0.240  -4.5196   0.7293   0.9867
 LNW  C12  C  CR16  0  -0.266  -5.2244   0.0465   0.0040
 LNW  C13  C  CR16  0  -0.240  -4.5296  -0.6460  -0.9791
 LNW  C14  C  CR16  0  -0.312  -3.1425  -0.6554  -0.9793
 LNW  C15  C  CR16  0  -0.380  -0.2237   1.1503   0.3737
 LNW  C6   C  C     0   0.558   2.1764  -3.2718   0.4702
 LNW  C4   C  CR6   0   0.187   1.1471  -1.1513  -0.3621
 LNW  C7   C  CR16  0  -0.380  -0.2409  -1.1295  -0.3635
 LNW  C8   C  CR6   0   0.128  -0.9452   0.0164   0.0036
 LNW  C    C  C     0   0.558   2.2206   3.2660  -0.4322
 LNW  O    O  O     0  -0.434   1.9131   3.0218  -1.5701
 LNW  C9   C  CR6   0   0.086  -2.4226   0.0272   0.0031
 LNW  C10  C  CR16  0  -0.311  -3.1325   0.7195   0.9860
 LNW  H1   H  HCH2  0   0.306   1.3673   2.9791   1.4893
 LNW  H2   H  HCH2  0   0.307   2.8716   2.1314   1.2375
 LNW  H3   H  HCR6  0   0.252   2.9262  -0.0168   0.0138
 LNW  H4   H  HOH1  0   0.482   3.0584   4.9121  -0.8466
 LNW  H5   H  HOH1  0   0.482   3.0203  -4.9091   0.9075
 LNW  H6   H  HCR6  0   0.258  -5.0506   1.2647   1.7631
 LNW  H7   H  HCR6  0   0.258  -6.3067   0.0538   0.0046
 LNW  H8   H  HCR6  0   0.258  -5.0685  -1.1743  -1.7549
 LNW  H9   H  HCR6  0   0.255  -2.6155  -1.1823  -1.7653
 LNW  H10  H  HCR6  0   0.252  -0.7514   2.0576   0.6441
 LNW  H11  H  HCH2  0   0.306   2.8355  -2.1668  -1.2189
 LNW  H12  H  HCH2  0   0.307   1.3180  -2.9977  -1.4496
 LNW  H13  H  HCR6  0   0.252  -0.7822  -2.0284  -0.6349
 LNW  H14  H  HCR6  0   0.255  -2.5978   1.2378   1.7725
 LNW  C5   C  CH2   0  -0.696   1.8866  -2.4028  -0.7291

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
 LNW  C12  C11  aromatic  1.389  0.020  1.389
 LNW  C12  C13  aromatic  1.389  0.020  1.389
 LNW  C11  C10  aromatic  1.387  0.020  1.387
 LNW  C13  C14  aromatic  1.387  0.020  1.387
 LNW  C10  C9   aromatic  1.396  0.020  1.396
 LNW  C14  C9   aromatic  1.396  0.020  1.396
 LNW  C9   C8   single    1.477  0.020  1.477
 LNW  C8   C15  aromatic  1.394  0.020  1.394
 LNW  C8   C7   aromatic  1.394  0.020  1.394
 LNW  C15  C2   aromatic  1.389  0.020  1.389
 LNW  C7   C4   aromatic  1.388  0.020  1.388
 LNW  C2   C1   single    1.499  0.020  1.499
 LNW  C2   C3   aromatic  1.389  0.020  1.389
 LNW  C4   C3   aromatic  1.389  0.020  1.389
 LNW  C4   C5   single    1.499  0.020  1.499
 LNW  C1   C    single    1.509  0.020  1.509
 LNW  C    O    double    1.204  0.020  1.204
 LNW  C    O1   single    1.328  0.020  1.328
 LNW  C5   C6   single    1.509  0.020  1.509
 LNW  O2   C6   double    1.204  0.020  1.204
 LNW  C6   O3   single    1.328  0.020  1.328
 LNW  C1   H1   single    0.970  0.020  1.090
 LNW  C1   H2   single    0.970  0.020  1.090
 LNW  C3   H3   single    0.930  0.020  1.080
 LNW  O1   H4   single    0.850  0.020  0.980
 LNW  O3   H5   single    0.850  0.020  0.980
 LNW  C11  H6   single    0.930  0.020  1.080
 LNW  C12  H7   single    0.930  0.020  1.080
 LNW  C13  H8   single    0.930  0.020  1.080
 LNW  C14  H9   single    0.930  0.020  1.080
 LNW  C15  H10  single    0.930  0.020  1.080
 LNW  C5   H11  single    0.970  0.020  1.090
 LNW  C5   H12  single    0.970  0.020  1.090
 LNW  C7   H13  single    0.930  0.020  1.080
 LNW  C10  H14  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
 LNW  H2   C1   H1   105.83  3.000
 LNW  H2   C1   C    108.09  3.000
 LNW  H1   C1   C    108.17  3.000
 LNW  H2   C1   C2   110.91  3.000
 LNW  H1   C1   C2   111.07  3.000
 LNW  C    C1   C2   112.50  3.000
 LNW  C15  C2   C3   119.14  3.000
 LNW  C3   C2   C1   120.49  3.000
 LNW  C15  C2   C1   120.36  3.000
 LNW  H3   C3   C4   119.55  3.000
 LNW  H3   C3   C2   119.59  3.000
 LNW  C4   C3   C2   120.86  3.000
 LNW  H4   O1   C    110.01  3.000
 LNW  H5   O3   C6   110.03  3.000
 LNW  H6   C11  C10  119.63  3.000
 LNW  H6   C11  C12  120.12  3.000
 LNW  C10  C11  C12  120.24  3.000
 LNW  H7   C12  C13  120.26  3.000
 LNW  H7   C12  C11  120.25  3.000
 LNW  C13  C12  C11  119.48  3.000
 LNW  H8   C13  C14  119.63  3.000
 LNW  H8   C13  C12  120.12  3.000
 LNW  C14  C13  C12  120.25  3.000
 LNW  H9   C14  C9   119.84  3.000
 LNW  H9   C14  C13  119.34  3.000
 LNW  C9   C14  C13  120.81  3.000
 LNW  H10  C15  C8   119.68  3.000
 LNW  H10  C15  C2   119.13  3.000
 LNW  C8   C15  C2   121.18  3.000
 LNW  C5   C6   O3   111.35  3.000
 LNW  O3   C6   O2   123.49  3.000
 LNW  C5   C6   O2   125.16  3.000
 LNW  C7   C4   C5   120.40  3.000
 LNW  C5   C4   C3   120.44  3.000
 LNW  C7   C4   C3   119.15  3.000
 LNW  H13  C7   C8   119.69  3.000
 LNW  H13  C7   C4   119.11  3.000
 LNW  C8   C7   C4   121.18  3.000
 LNW  C9   C8   C7   120.73  3.000
 LNW  C7   C8   C15  118.49  3.000
 LNW  C9   C8   C15  120.78  3.000
 LNW  O    C    O1   123.48  3.000
 LNW  O1   C    C1   111.33  3.000
 LNW  O    C    C1   125.18  3.000
 LNW  C10  C9   C8   120.79  3.000
 LNW  C8   C9   C14  120.81  3.000
 LNW  C10  C9   C14  118.40  3.000
 LNW  H14  C10  C9   119.83  3.000
 LNW  H14  C10  C11  119.33  3.000
 LNW  C9   C10  C11  120.82  3.000
 LNW  H12  C5   H11  105.87  3.000
 LNW  H12  C5   C4   111.03  3.000
 LNW  H11  C5   C4   110.94  3.000
 LNW  H12  C5   C6   108.07  3.000
 LNW  H11  C5   C6   108.27  3.000
 LNW  C4   C5   C6   112.39  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
 LNW  CONST_01  C9   C8   C15  C2   180.00   0.0  0
 LNW  CONST_02  C7   C8   C15  C2     0.00   0.0  0
 LNW  CONST_03  C7   C4   C3   C2     0.00   0.0  0
 LNW  CONST_04  C8   C15  C2   C3     0.00   0.0  0
 LNW  CONST_05  C8   C7   C4   C3     0.00   0.0  0
 LNW  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 LNW  CONST_07  C14  C9   C10  C11    0.00   0.0  0
 LNW  CONST_08  C8   C9   C10  C11  180.00   0.0  0
 LNW  CONST_09  C9   C10  C11  C12    0.00   0.0  0
 LNW  CONST_10  C9   C14  C13  C12    0.00   0.0  0
 LNW  CONST_11  C10  C11  C12  C13    0.00   0.0  0
 LNW  CONST_12  C10  C9   C14  C13    0.00   0.0  0
 LNW  CONST_13  C8   C9   C14  C13  180.00   0.0  0
 LNW  CONST_17  C4   C7   C8   C15    0.00   0.0  0
 LNW  CONST_18  C4   C3   C2   C15    0.00   0.0  0
 LNW  CONST_19  C9   C8   C7   C4   180.00   0.0  0
 LNW  CONST_21  C8   C15  C2   C1   180.00   0.0  0
 LNW  CONST_22  C4   C3   C2   C1   180.00   0.0  0
 LNW  CONST_23  C5   C4   C3   C2   180.00   0.0  0
 LNW  CONST_24  C8   C7   C4   C5   180.00   0.0  0
 LNW  CONST_25  H10  C15  C2   C3   180.00   0.0  0
 LNW  CONST_26  H13  C7   C4   C3   180.00   0.0  0
 LNW  CONST_27  H8   C13  C12  C11  180.00   0.0  0
 LNW  CONST_28  H14  C10  C11  C12  180.00   0.0  0
 LNW  CONST_29  H9   C14  C13  C12  180.00   0.0  0
 LNW  CONST_30  H6   C11  C12  C13  180.00   0.0  0
 LNW  CONST_31  H7   C12  C13  C14  180.00   0.0  0
 LNW  CONST_32  H3   C3   C2   C15  180.00   0.0  0
 LNW  CONST_33  H4   O1   C    C1   180.00   0.0  0
 LNW  CONST_34  H5   O3   C6   O2     0.00   0.0  0
 LNW  Var_01    C    C1   C2   C3    88.94  30.0  2
 LNW  Var_02    C6   C5   C4   C3    88.00  30.0  2
 LNW  Var_03    O    C    C1   C2    -0.88  30.0  3
 LNW  Var_04    C4   C5   C6   O2     0.86  30.0  1

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
 LNW  plan-1  C11  0.020
 LNW  plan-1  C12  0.020
 LNW  plan-1  C13  0.020
 LNW  plan-1  C14  0.020
 LNW  plan-1  C8   0.020
 LNW  plan-1  C9   0.020
 LNW  plan-1  C10  0.020
 LNW  plan-1  H6   0.020
 LNW  plan-1  H7   0.020
 LNW  plan-1  H8   0.020
 LNW  plan-1  H9   0.020
 LNW  plan-1  H14  0.020
 LNW  plan-2  C1   0.020
 LNW  plan-2  C2   0.020
 LNW  plan-2  C3   0.020
 LNW  plan-2  C15  0.020
 LNW  plan-2  C4   0.020
 LNW  plan-2  C7   0.020
 LNW  plan-2  C8   0.020
 LNW  plan-2  C9   0.020
 LNW  plan-2  H3   0.020
 LNW  plan-2  H10  0.020
 LNW  plan-2  H13  0.020
 LNW  plan-2  C5   0.020
 LNW  plan-3  O2   0.020
 LNW  plan-3  O3   0.020
 LNW  plan-3  C6   0.020
 LNW  plan-3  H5   0.020
 LNW  plan-3  C5   0.020
 LNW  plan-4  C1   0.020
 LNW  plan-4  O1   0.020
 LNW  plan-4  C    0.020
 LNW  plan-4  O    0.020
 LNW  plan-4  H4   0.020

