# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:56:57 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C/c1cccc(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
 2HZ  2HZ  '(2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid'  ligand  31  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 PERFECT
;

data_comp_2HZ
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
 2HZ  C1   C  CR6    0   0.113   0.0463   0.1847   0.1658
 2HZ  C2   C  CR16   0  -0.312  -0.1395   1.5649   0.0998
 2HZ  C3   C  CR16   0  -0.232  -1.3948   2.1147   0.3145
 2HZ  C5   C  CR16   0  -0.276  -2.4845   1.3004   0.5752
 2HZ  C6   C  CR6    0   0.097  -2.3233  -0.0835   0.6318
 2HZ  C7   C  CR16   0  -0.356  -1.0519  -0.6240   0.4495
 2HZ  C9   C  C1     0  -0.207  -3.4253  -0.9947   0.9677
 2HZ  C10  C  C1     0  -0.352  -4.6855  -1.0182   0.5229
 2HZ  C11  C  C      0   0.498  -5.2481  -0.1886  -0.5602
 2HZ  O12  O  OH1    0  -0.599  -6.5745  -0.2958  -0.5916
 2HZ  O14  O  O      0  -0.437  -4.6226   0.4764  -1.3501
 2HZ  C19  C  CR6    0   0.097   1.3806  -0.4114  -0.0426
 2HZ  C20  C  CR16   0  -0.288   1.5304  -1.6240  -0.7174
 2HZ  C22  C  CR16   0  -0.234   2.7837  -2.1849  -0.9095
 2HZ  C24  C  CR16   0  -0.280   3.9195  -1.5506  -0.4352
 2HZ  C26  C  CR6    0   0.280   3.7630  -0.3457   0.2332
 2HZ  N27  N  N      1   0.328   4.9434   0.3353   0.7497
 2HZ  O28  O  O      0  -0.375   6.0198  -0.1826   0.5706
 2HZ  O29  O  O     -1  -0.377   4.7878   1.3834   1.3304
 2HZ  C30  C  CR16   0  -0.341   2.5191   0.2296   0.4365
 2HZ  H1   H  HCR6   0   0.263   0.6953   2.2166  -0.1267
 2HZ  H2   H  HCR6   0   0.265  -1.5227   3.1883   0.2750
 2HZ  H3   H  HCR6   0   0.259  -3.4527   1.7441   0.7614
 2HZ  H4   H  HCR6   0   0.263  -0.9194  -1.6957   0.5421
 2HZ  H5   H  H      0   0.283  -3.1720  -1.7586   1.6964
 2HZ  H6   H  H      0   0.283  -5.3565  -1.7514   0.9526
 2HZ  H7   H  HOH1   0   0.482  -6.9307   0.2287  -1.3240
 2HZ  H8   H  HCR6   0   0.276   0.6597  -2.1303  -1.1141
 2HZ  H9   H  HCR6   0   0.281   2.8784  -3.1213  -1.4414
 2HZ  H10  H  HCR6   0   0.300   4.8937  -1.9905  -0.5880
 2HZ  H11  H  HCR6   0   0.296   2.4276   1.1592   0.9804

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
 2HZ  O29  N27  single    1.208  0.020  1.208
 2HZ  N27  O28  double    1.208  0.020  1.208
 2HZ  N27  C26  single    1.457  0.020  1.457
 2HZ  C24  C26  aromatic  1.387  0.020  1.387
 2HZ  C24  C22  aromatic  1.385  0.020  1.385
 2HZ  C26  C30  aromatic  1.385  0.020  1.385
 2HZ  C22  C20  aromatic  1.386  0.020  1.386
 2HZ  C30  C19  aromatic  1.392  0.020  1.392
 2HZ  C20  C19  aromatic  1.396  0.020  1.396
 2HZ  C19  C1   single    1.476  0.020  1.476
 2HZ  C2   C1   aromatic  1.394  0.020  1.394
 2HZ  C2   C3   aromatic  1.387  0.020  1.387
 2HZ  C1   C7   aromatic  1.393  0.020  1.393
 2HZ  C3   C5   aromatic  1.385  0.020  1.385
 2HZ  C7   C6   aromatic  1.394  0.020  1.394
 2HZ  C5   C6   aromatic  1.394  0.020  1.394
 2HZ  C6   C9   single    1.469  0.020  1.469
 2HZ  O14  C11  double    1.207  0.020  1.207
 2HZ  C9   C10  double    1.337  0.020  1.337
 2HZ  C11  C10  single    1.476  0.020  1.476
 2HZ  C11  O12  single    1.331  0.020  1.331
 2HZ  C2   H1   single    0.930  0.020  1.080
 2HZ  C3   H2   single    0.930  0.020  1.080
 2HZ  C5   H3   single    0.930  0.020  1.080
 2HZ  C7   H4   single    0.930  0.020  1.080
 2HZ  C9   H5   single    0.930  0.020  1.080
 2HZ  C10  H6   single    0.930  0.020  1.080
 2HZ  O12  H7   single    0.850  0.020  0.980
 2HZ  C20  H8   single    0.930  0.020  1.080
 2HZ  C22  H9   single    0.930  0.020  1.080
 2HZ  C24  H10  single    0.930  0.020  1.080
 2HZ  C30  H11  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
 2HZ  C19  C1   C7   120.46  3.000
 2HZ  C7   C1   C2   118.64  3.000
 2HZ  C19  C1   C2   120.90  3.000
 2HZ  H1   C2   C3   119.43  3.000
 2HZ  H1   C2   C1   120.19  3.000
 2HZ  C3   C2   C1   120.38  3.000
 2HZ  H2   C3   C5   119.82  3.000
 2HZ  H2   C3   C2   119.65  3.000
 2HZ  C5   C3   C2   120.53  3.000
 2HZ  H3   C5   C6   120.26  3.000
 2HZ  H3   C5   C3   119.71  3.000
 2HZ  C6   C5   C3   120.01  3.000
 2HZ  C9   C6   C7   118.28  3.000
 2HZ  C9   C6   C5   122.56  3.000
 2HZ  C7   C6   C5   119.02  3.000
 2HZ  H4   C7   C6   118.94  3.000
 2HZ  H4   C7   C1   119.68  3.000
 2HZ  C6   C7   C1   121.38  3.000
 2HZ  H5   C9   C10  115.53  3.000
 2HZ  H5   C9   C6   114.52  3.000
 2HZ  C10  C9   C6   129.96  3.000
 2HZ  H6   C10  C11  115.83  3.000
 2HZ  H6   C10  C9   117.65  3.000
 2HZ  C11  C10  C9   126.43  3.000
 2HZ  O14  C11  O12  123.04  3.000
 2HZ  O12  C11  C10  110.60  3.000
 2HZ  O14  C11  C10  126.32  3.000
 2HZ  H7   O12  C11  109.91  3.000
 2HZ  C30  C19  C20  118.60  3.000
 2HZ  C20  C19  C1   121.07  3.000
 2HZ  C30  C19  C1   120.33  3.000
 2HZ  H8   C20  C22  119.15  3.000
 2HZ  H8   C20  C19  119.81  3.000
 2HZ  C22  C20  C19  121.03  3.000
 2HZ  H9   C22  C24  119.57  3.000
 2HZ  H9   C22  C20  119.85  3.000
 2HZ  C24  C22  C20  120.58  3.000
 2HZ  H10  C24  C26  121.60  3.000
 2HZ  H10  C24  C22  120.33  3.000
 2HZ  C26  C24  C22  118.07  3.000
 2HZ  C30  C26  N27  118.76  3.000
 2HZ  C30  C26  C24  122.19  3.000
 2HZ  N27  C26  C24  119.04  3.000
 2HZ  O29  N27  O28  123.91  3.000
 2HZ  O28  N27  C26  117.97  3.000
 2HZ  O29  N27  C26  118.12  3.000
 2HZ  H11  C30  C26  120.46  3.000
 2HZ  H11  C30  C19  120.01  3.000
 2HZ  C26  C30  C19  119.52  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
 2HZ  CONST_01  C26  C30  C19  C1   180.00   0.0  0
 2HZ  CONST_02  C22  C20  C19  C1   180.00   0.0  0
 2HZ  CONST_03  C5   C3   C2   C1     0.00   0.0  0
 2HZ  CONST_04  C5   C6   C7   C1     0.00   0.0  0
 2HZ  CONST_07  C6   C7   C1   C2     0.00   0.0  0
 2HZ  CONST_08  C6   C5   C3   C2     0.00   0.0  0
 2HZ  CONST_09  C19  C1   C2   C3   180.00   0.0  0
 2HZ  CONST_10  C7   C1   C2   C3     0.00   0.0  0
 2HZ  CONST_11  C7   C6   C5   C3     0.00   0.0  0
 2HZ  CONST_12  C19  C1   C7   C6   180.00   0.0  0
 2HZ  CONST_15  C24  C26  C30  C19    0.00   0.0  0
 2HZ  CONST_16  C24  C22  C20  C19    0.00   0.0  0
 2HZ  CONST_17  C26  C24  C22  C20    0.00   0.0  0
 2HZ  CONST_18  C26  C30  C19  C20    0.00   0.0  0
 2HZ  CONST_19  C30  C26  C24  C22    0.00   0.0  0
 2HZ  CONST_20  C30  C19  C20  C22    0.00   0.0  0
 2HZ  CONST_21  C9   C6   C7   C1   180.00   0.0  0
 2HZ  CONST_22  C9   C6   C5   C3   180.00   0.0  0
 2HZ  CONST_23  N27  C26  C30  C19  180.00   0.0  0
 2HZ  CONST_24  N27  C26  C24  C22  180.00   0.0  0
 2HZ  CONST_25  H11  C30  C19  C1     0.00   0.0  0
 2HZ  CONST_26  H8   C20  C19  C1     0.00   0.0  0
 2HZ  CONST_27  H2   C3   C2   C1   180.00   0.0  0
 2HZ  CONST_28  H4   C7   C1   C2   180.00   0.0  0
 2HZ  CONST_29  H3   C5   C3   C2   180.00   0.0  0
 2HZ  CONST_30  H1   C2   C3   C5   180.00   0.0  0
 2HZ  CONST_31  H9   C22  C20  C19  180.00   0.0  0
 2HZ  CONST_32  H10  C24  C22  C20  180.00   0.0  0
 2HZ  CONST_33  O29  N27  C26  C24  180.00   0.0  0
 2HZ  CONST_34  O28  N27  C26  C24    0.00   0.0  0
 2HZ  CONST_35  C30  C26  N27  O28  180.00   0.0  0
 2HZ  CONST_36  C30  C26  N27  O29    0.00   0.0  0
 2HZ  CONST_37  H7   O12  C11  C10  180.00   0.0  0
 2HZ  Var_01    C10  C9   C6   C5    45.77  30.0  2
 2HZ  Var_02    C11  C10  C9   C6     7.24   0.0  2
 2HZ  Var_03    O14  C11  C10  C9    12.79  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
 2HZ  plan-1  C1   0.020
 2HZ  plan-1  C2   0.020
 2HZ  plan-1  C3   0.020
 2HZ  plan-1  C5   0.020
 2HZ  plan-1  C6   0.020
 2HZ  plan-1  C7   0.020
 2HZ  plan-1  C9   0.020
 2HZ  plan-1  C19  0.020
 2HZ  plan-1  H1   0.020
 2HZ  plan-1  H2   0.020
 2HZ  plan-1  H3   0.020
 2HZ  plan-1  H4   0.020
 2HZ  plan-2  C1   0.020
 2HZ  plan-2  C19  0.020
 2HZ  plan-2  C20  0.020
 2HZ  plan-2  C22  0.020
 2HZ  plan-2  C24  0.020
 2HZ  plan-2  C26  0.020
 2HZ  plan-2  N27  0.020
 2HZ  plan-2  C30  0.020
 2HZ  plan-2  H8   0.020
 2HZ  plan-2  H9   0.020
 2HZ  plan-2  H10  0.020
 2HZ  plan-2  H11  0.020
 2HZ  plan-3  C26  0.020
 2HZ  plan-3  N27  0.020
 2HZ  plan-3  O28  0.020
 2HZ  plan-3  O29  0.020
 2HZ  plan-4  C10  0.020
 2HZ  plan-4  C11  0.020
 2HZ  plan-4  O12  0.020
 2HZ  plan-4  O14  0.020
 2HZ  plan-4  H7   0.020
 2HZ  plan-5  C6   0.020
 2HZ  plan-5  C9   0.020
 2HZ  plan-5  C10  0.020
 2HZ  plan-5  C11  0.020
 2HZ  plan-5  H5   0.020
 2HZ  plan-5  H6   0.020

