# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 22:38:34 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 3-(3'-nitrobiphenyl-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1cccc(c1)c2cccc(c2)[N+]([O-])=O
#
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
 2W8  2W8  '3-(3'-nitrobiphenyl-3-yl)propanoic acid'  ligand  32  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2W8
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
 2W8  C1   C  C      0   0.118  -0.2126  -0.6566   0.0012
 2W8  C2   C  C1     0  -0.331  -0.2913  -1.9809  -0.4312
 2W8  C3   C  C1     0  -0.224   0.8345  -2.7887  -0.4051
 2W8  C5   C  C1     0  -0.323   2.0471  -2.2868   0.0461
 2W8  C6   C  C      0   0.158   2.1534  -0.9677   0.4810
 2W8  C7   C  C1     0  -0.377   1.0134  -0.1697   0.4534
 2W8  C9   C  CH2    0  -0.501   3.4749  -0.4033   0.9208
 2W8  C10  C  CH2    0  -0.577   4.1957   0.2882  -0.2336
 2W8  C11  C  C      0   0.415   5.5864   0.8580   0.1007
 2W8  O12  O  OC    -1  -0.629   6.1342   1.5156  -0.8085
 2W8  O14  O  O      0  -0.606   6.0582   0.6187   1.2292
 2W8  C19  C  CR6    0   0.099  -1.4048   0.2148  -0.0206
 2W8  C20  C  CR16   0  -0.289  -1.2999   1.5727  -0.3290
 2W8  C22  C  CR16   0  -0.233  -2.4182   2.3916  -0.3512
 2W8  C24  C  CR16   0  -0.282  -3.6733   1.8781  -0.0711
 2W8  C26  C  CR6    0   0.280  -3.7720   0.5282   0.2307
 2W8  N27  N  N      1   0.328  -5.0820  -0.0345   0.5319
 2W8  O28  O  O      0  -0.376  -6.0323   0.7115   0.5338
 2W8  O29  O  O     -1  -0.377  -5.1547  -1.2183   0.7625
 2W8  C30  C  CR16   0  -0.344  -2.6651  -0.3048   0.2624
 2W8  H1   H  H      0   0.255  -1.2252  -2.3779  -0.8086
 2W8  H2   H  H      0   0.256   0.7671  -3.8142  -0.7450
 2W8  H3   H  H      0   0.248   2.9207  -2.9278   0.0629
 2W8  H4   H  H      0   0.247   1.0840   0.8504   0.8155
 2W8  H5   H  HCH2   0   0.231   3.3221   0.3080   1.7355
 2W8  H6   H  HCH2   0   0.231   4.1019  -1.2032   1.3177
 2W8  H7   H  HCH2   0   0.231   4.3042  -0.4152  -1.0668
 2W8  H8   H  HCH2   0   0.227   3.5719   1.0990  -0.6251
 2W8  H10  H  HCR6   0   0.273  -0.3343   1.9951  -0.5755
 2W8  H11  H  HCR6   0   0.280  -2.3131   3.4392  -0.5970
 2W8  H12  H  HCR6   0   0.299  -4.5420   2.5189  -0.0933
 2W8  H13  H  HCR6   0   0.294  -2.7748  -1.3484   0.5210

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
 2W8  O29  N27  single    1.208  0.020  1.208
 2W8  N27  O28  double    1.208  0.020  1.208
 2W8  N27  C26  single    1.457  0.020  1.457
 2W8  C24  C26  aromatic  1.387  0.020  1.387
 2W8  C24  C22  aromatic  1.385  0.020  1.385
 2W8  C26  C30  aromatic  1.386  0.020  1.386
 2W8  C22  C20  aromatic  1.386  0.020  1.386
 2W8  C30  C19  aromatic  1.392  0.020  1.392
 2W8  C20  C19  aromatic  1.396  0.020  1.396
 2W8  C19  C1   single    1.477  0.020  1.477
 2W8  C1   C2   aromatic  1.395  0.020  1.395
 2W8  C1   C7   aromatic  1.395  0.020  1.395
 2W8  C2   C3   aromatic  1.386  0.020  1.386
 2W8  C7   C6   aromatic  1.392  0.020  1.392
 2W8  C3   C5   aromatic  1.388  0.020  1.388
 2W8  C6   C5   aromatic  1.393  0.020  1.393
 2W8  C6   C9   single    1.503  0.020  1.503
 2W8  O14  C11  deloc     1.246  0.020  1.246
 2W8  C9   C10  single    1.527  0.020  1.527
 2W8  C11  C10  single    1.540  0.020  1.540
 2W8  C11  O12  deloc     1.249  0.020  1.249
 2W8  C2   H1   single    0.930  0.020  1.080
 2W8  C3   H2   single    0.930  0.020  1.080
 2W8  C5   H3   single    0.930  0.020  1.080
 2W8  C7   H4   single    0.930  0.020  1.080
 2W8  C9   H5   single    0.970  0.020  1.090
 2W8  C9   H6   single    0.970  0.020  1.090
 2W8  C10  H7   single    0.970  0.020  1.090
 2W8  C10  H8   single    0.970  0.020  1.090
 2W8  C20  H10  single    0.930  0.020  1.080
 2W8  C22  H11  single    0.930  0.020  1.080
 2W8  C24  H12  single    0.930  0.020  1.080
 2W8  C30  H13  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
 2W8  C19  C1   C7   120.56  3.000
 2W8  C7   C1   C2   118.78  3.000
 2W8  C19  C1   C2   120.66  3.000
 2W8  H1   C2   C3   119.57  3.000
 2W8  H1   C2   C1   120.31  3.000
 2W8  C3   C2   C1   120.10  3.000
 2W8  H2   C3   C5   119.94  3.000
 2W8  H2   C3   C2   119.72  3.000
 2W8  C5   C3   C2   120.34  3.000
 2W8  H3   C5   C6   119.59  3.000
 2W8  H3   C5   C3   119.70  3.000
 2W8  C6   C5   C3   120.71  3.000
 2W8  C9   C6   C7   120.71  3.000
 2W8  C9   C6   C5   120.94  3.000
 2W8  C7   C6   C5   118.31  3.000
 2W8  H4   C7   C6   118.64  3.000
 2W8  H4   C7   C1   119.60  3.000
 2W8  C6   C7   C1   121.75  3.000
 2W8  H6   C9   H5   106.65  3.000
 2W8  H6   C9   C10  109.62  3.000
 2W8  H5   C9   C10  109.58  3.000
 2W8  H6   C9   C6   109.67  3.000
 2W8  H5   C9   C6   109.87  3.000
 2W8  C10  C9   C6   111.35  3.000
 2W8  H8   C10  H7   105.06  3.000
 2W8  H8   C10  C11  108.55  3.000
 2W8  H7   C10  C11  108.25  3.000
 2W8  H8   C10  C9   109.68  3.000
 2W8  H7   C10  C9   109.33  3.000
 2W8  C11  C10  C9   115.46  3.000
 2W8  O14  C11  O12  126.47  3.000
 2W8  O12  C11  C10  115.66  3.000
 2W8  O14  C11  C10  117.87  3.000
 2W8  C30  C19  C20  118.41  3.000
 2W8  C20  C19  C1   121.09  3.000
 2W8  C30  C19  C1   120.50  3.000
 2W8  H10  C20  C22  119.05  3.000
 2W8  H10  C20  C19  119.79  3.000
 2W8  C22  C20  C19  121.16  3.000
 2W8  H11  C22  C24  119.57  3.000
 2W8  H11  C22  C20  119.84  3.000
 2W8  C24  C22  C20  120.59  3.000
 2W8  H12  C24  C26  121.66  3.000
 2W8  H12  C24  C22  120.33  3.000
 2W8  C26  C24  C22  118.01  3.000
 2W8  C30  C26  N27  118.77  3.000
 2W8  C30  C26  C24  122.23  3.000
 2W8  N27  C26  C24  119.00  3.000
 2W8  O29  N27  O28  123.87  3.000
 2W8  O28  N27  C26  117.97  3.000
 2W8  O29  N27  C26  118.15  3.000
 2W8  H13  C30  C26  120.32  3.000
 2W8  H13  C30  C19  120.06  3.000
 2W8  C26  C30  C19  119.61  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
 2W8  CONST_01  C26  C30  C19  C1    180.00   0.0  0
 2W8  CONST_02  C22  C20  C19  C1    180.00   0.0  0
 2W8  CONST_03  C5   C3   C2   C1      0.00   0.0  0
 2W8  CONST_04  C5   C6   C7   C1      0.00   0.0  0
 2W8  CONST_07  C6   C7   C1   C2      0.00   0.0  0
 2W8  CONST_08  C6   C5   C3   C2      0.00   0.0  0
 2W8  CONST_09  C19  C1   C2   C3    180.00   0.0  0
 2W8  CONST_10  C7   C1   C2   C3      0.00   0.0  0
 2W8  CONST_11  C7   C6   C5   C3      0.00   0.0  0
 2W8  CONST_12  C19  C1   C7   C6    180.00   0.0  0
 2W8  CONST_15  C24  C26  C30  C19     0.00   0.0  0
 2W8  CONST_16  C24  C22  C20  C19     0.00   0.0  0
 2W8  CONST_17  C26  C24  C22  C20     0.00   0.0  0
 2W8  CONST_18  C26  C30  C19  C20     0.00   0.0  0
 2W8  CONST_19  C30  C26  C24  C22     0.00   0.0  0
 2W8  CONST_20  C30  C19  C20  C22     0.00   0.0  0
 2W8  CONST_21  C9   C6   C7   C1    180.00   0.0  0
 2W8  CONST_22  C9   C6   C5   C3    180.00   0.0  0
 2W8  CONST_23  N27  C26  C30  C19   180.00   0.0  0
 2W8  CONST_24  N27  C26  C24  C22   180.00   0.0  0
 2W8  CONST_25  H13  C30  C19  C1      0.00   0.0  0
 2W8  CONST_26  H10  C20  C19  C1      0.00   0.0  0
 2W8  CONST_27  H2   C3   C2   C1    180.00   0.0  0
 2W8  CONST_28  H4   C7   C1   C2    180.00   0.0  0
 2W8  CONST_29  H3   C5   C3   C2    180.00   0.0  0
 2W8  CONST_30  H1   C2   C3   C5    180.00   0.0  0
 2W8  CONST_31  H11  C22  C20  C19   180.00   0.0  0
 2W8  CONST_32  H12  C24  C22  C20   180.00   0.0  0
 2W8  CONST_33  O29  N27  C26  C24   180.00   0.0  0
 2W8  CONST_34  O28  N27  C26  C24     0.00   0.0  0
 2W8  CONST_35  C30  C26  N27  O28   180.00   0.0  0
 2W8  CONST_36  C30  C26  N27  O29     0.00   0.0  0
 2W8  Var_01    C10  C9   C6   C5     93.00  30.0  2
 2W8  Var_02    C11  C10  C9   C6   -177.88  30.0  3
 2W8  Var_03    O14  C11  C10  C9      5.88  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
 2W8  plan-1  C1   0.020
 2W8  plan-1  C2   0.020
 2W8  plan-1  C3   0.020
 2W8  plan-1  C5   0.020
 2W8  plan-1  C6   0.020
 2W8  plan-1  C7   0.020
 2W8  plan-1  C9   0.020
 2W8  plan-1  C19  0.020
 2W8  plan-1  H1   0.020
 2W8  plan-1  H2   0.020
 2W8  plan-1  H3   0.020
 2W8  plan-1  H4   0.020
 2W8  plan-2  C1   0.020
 2W8  plan-2  C19  0.020
 2W8  plan-2  C20  0.020
 2W8  plan-2  C22  0.020
 2W8  plan-2  C24  0.020
 2W8  plan-2  C26  0.020
 2W8  plan-2  N27  0.020
 2W8  plan-2  C30  0.020
 2W8  plan-2  H10  0.020
 2W8  plan-2  H11  0.020
 2W8  plan-2  H12  0.020
 2W8  plan-2  H13  0.020
 2W8  plan-3  C26  0.020
 2W8  plan-3  N27  0.020
 2W8  plan-3  O28  0.020
 2W8  plan-3  O29  0.020
 2W8  plan-4  C10  0.020
 2W8  plan-4  C11  0.020
 2W8  plan-4  O12  0.020
 2W8  plan-4  O14  0.020

