# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 23:09:22 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  32  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.704   1.9548   2.2042   1.1231
 LNW  C2   C  CR6    0   0.226   1.2001   1.0574   0.5291
 LNW  C3   C  CR16   0  -0.402   1.8644  -0.0323  -0.0234
 LNW  O1   O  OC    -1  -0.627   2.7904   4.3706   0.6802
 LNW  O2   O  O      0  -0.598   2.0174  -3.1917   1.0427
 LNW  O3   O  OC    -1  -0.626   2.7142  -4.4405  -0.6673
 LNW  C11  C  CR16   0  -0.241  -4.4900   1.1850  -0.2662
 LNW  C12  C  CR16   0  -0.270  -5.1942   0.0155  -0.0103
 LNW  C13  C  CR16   0  -0.241  -4.4975  -1.1580   0.2474
 LNW  C14  C  CR16   0  -0.313  -3.1100  -1.1616   0.2475
 LNW  C15  C  CR16   0  -0.396  -0.1913   1.0630   0.5105
 LNW  C6   C  C      0   0.421   2.2361  -3.4050  -0.1622
 LNW  C4   C  CR6    0   0.229   1.1765  -1.1086  -0.5780
 LNW  C7   C  CR16   0  -0.408  -0.2127  -1.0822  -0.5638
 LNW  C8   C  CR6    0   0.122  -0.9119  -0.0021  -0.0242
 LNW  C    C  C      0   0.420   2.1367   3.4277   0.1898
 LNW  O    O  O      0  -0.595   1.6294   3.3791  -0.9433
 LNW  C9   C  CR6    0   0.081  -2.3895   0.0061  -0.0124
 LNW  C10  C  CR16   0  -0.312  -3.1025   1.1796  -0.2671
 LNW  H1   H  HCH2   0   0.243   1.4564   2.5499   2.0344
 LNW  H2   H  HCH2   0   0.243   2.9478   1.8730   1.4417
 LNW  H3   H  HCR6   0   0.228   2.9499  -0.0430  -0.0252
 LNW  H6   H  HCR6   0   0.255  -5.0220   2.1045  -0.4744
 LNW  H7   H  HCR6   0   0.255  -6.2764   0.0187  -0.0108
 LNW  H8   H  HCR6   0   0.255  -5.0351  -2.0732   0.4604
 LNW  H9   H  HCR6   0   0.251  -2.5811  -2.0807   0.4685
 LNW  H10  H  HCR6   0   0.232  -0.7212   1.8994   0.9523
 LNW  H11  H  HCH2   0   0.246   2.8543  -1.9360  -1.6050
 LNW  H12  H  HCH2   0   0.240   1.3344  -2.6986  -1.9956
 LNW  H13  H  HCR6   0   0.234  -0.7606  -1.9090  -1.0024
 LNW  H14  H  HCR6   0   0.251  -2.5678   2.0955  -0.4876
 LNW  C5   C  CH2    0  -0.702   1.9084  -2.2724  -1.1678

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  1.388  0.020  1.388
 LNW  C13  C14  aromatic  1.387  0.020  1.387
 LNW  C10  C9   aromatic  1.396  0.020  1.396
 LNW  C14  C9   aromatic  1.397  0.020  1.397
 LNW  C9   C8   single    1.478  0.020  1.478
 LNW  C8   C15  aromatic  1.393  0.020  1.393
 LNW  C8   C7   aromatic  1.395  0.020  1.395
 LNW  C15  C2   aromatic  1.392  0.020  1.392
 LNW  C7   C4   aromatic  1.389  0.020  1.389
 LNW  C2   C1   single    1.496  0.020  1.496
 LNW  C2   C3   aromatic  1.391  0.020  1.391
 LNW  C4   C3   aromatic  1.393  0.020  1.393
 LNW  C4   C5   single    1.496  0.020  1.496
 LNW  C1   C    single    1.549  0.020  1.549
 LNW  C    O    deloc     1.243  0.020  1.243
 LNW  C    O1   deloc     1.248  0.020  1.248
 LNW  C5   C6   single    1.550  0.020  1.550
 LNW  O2   C6   deloc     1.243  0.020  1.243
 LNW  C6   O3   deloc     1.247  0.020  1.247
 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  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   105.45  3.000
 LNW  H2   C1   C    107.93  3.000
 LNW  H1   C1   C    107.79  3.000
 LNW  H2   C1   C2   109.96  3.000
 LNW  H1   C1   C2   110.06  3.000
 LNW  C    C1   C2   115.18  3.000
 LNW  C15  C2   C3   118.39  3.000
 LNW  C3   C2   C1   121.17  3.000
 LNW  C15  C2   C1   120.44  3.000
 LNW  H3   C3   C4   119.06  3.000
 LNW  H3   C3   C2   119.08  3.000
 LNW  C4   C3   C2   121.87  3.000
 LNW  H6   C11  C10  119.65  3.000
 LNW  H6   C11  C12  120.10  3.000
 LNW  C10  C11  C12  120.25  3.000
 LNW  H7   C12  C13  120.28  3.000
 LNW  H7   C12  C11  120.29  3.000
 LNW  C13  C12  C11  119.43  3.000
 LNW  H8   C13  C14  119.63  3.000
 LNW  H8   C13  C12  120.11  3.000
 LNW  C14  C13  C12  120.25  3.000
 LNW  H9   C14  C9   119.71  3.000
 LNW  H9   C14  C13  119.37  3.000
 LNW  C9   C14  C13  120.91  3.000
 LNW  H10  C15  C8   119.57  3.000
 LNW  H10  C15  C2   119.10  3.000
 LNW  C8   C15  C2   121.29  3.000
 LNW  C5   C6   O3   115.15  3.000
 LNW  O3   C6   O2   127.04  3.000
 LNW  C5   C6   O2   117.80  3.000
 LNW  C7   C4   C5   120.53  3.000
 LNW  C5   C4   C3   121.10  3.000
 LNW  C7   C4   C3   118.37  3.000
 LNW  H13  C7   C8   119.56  3.000
 LNW  H13  C7   C4   119.11  3.000
 LNW  C8   C7   C4   121.31  3.000
 LNW  C9   C8   C7   120.57  3.000
 LNW  C7   C8   C15  118.76  3.000
 LNW  C9   C8   C15  120.67  3.000
 LNW  O    C    O1   127.01  3.000
 LNW  O1   C    C1   114.93  3.000
 LNW  O    C    C1   118.06  3.000
 LNW  C10  C9   C8   120.91  3.000
 LNW  C8   C9   C14  120.84  3.000
 LNW  C10  C9   C14  118.24  3.000
 LNW  H14  C10  C9   119.71  3.000
 LNW  H14  C10  C11  119.37  3.000
 LNW  C9   C10  C11  120.91  3.000
 LNW  H12  C5   H11  105.71  3.000
 LNW  H12  C5   C4   110.16  3.000
 LNW  H11  C5   C4   109.94  3.000
 LNW  H12  C5   C6   108.50  3.000
 LNW  H11  C5   C6   107.52  3.000
 LNW  C4   C5   C6   114.60  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  Var_01    C    C1   C2   C3    97.66  30.0  2
 LNW  Var_02    C6   C5   C4   C3    89.04  30.0  2
 LNW  Var_03    O    C    C1   C2     1.55  30.0  3
 LNW  Var_04    C4   C5   C6   O2    -8.33  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
 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  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

