# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 19:23:58 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
#
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
 45Z  45Z  2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)  ligand  40  31  .  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_45Z
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
 45Z  N1   N  NS     0  -0.225   0.6328   1.8905   2.4860
 45Z  C1   C  CSP    0   0.087  -0.2419   1.4997   1.8474
 45Z  C2   C  CR6    0  -0.076  -1.3237   1.0315   1.0469
 45Z  C3   C  CR16   0  -0.258  -2.2406   1.9275   0.5174
 45Z  C4   C  CR6    0   0.266  -3.2529   1.4387  -0.2863
 45Z  N2   N  N      1   0.328  -4.2086   2.3698  -0.8583
 45Z  O1   O  O     -1  -0.371  -4.1011   3.5379  -0.5704
 45Z  O2   O  O      0  -0.369  -5.0583   1.9259  -1.5923
 45Z  C5   C  CR16   0  -0.241  -3.3716   0.0824  -0.5604
 45Z  C6   C  CR16   0  -0.314  -2.4609  -0.8091  -0.0294
 45Z  C7   C  CR6    0   0.410  -1.4331  -0.3386   0.7758
 45Z  O3   O  O2     0  -0.485  -0.4998  -1.1204   1.3449
 45Z  C8   C  CR6    0   0.276  -0.2382  -2.3594   0.8149
 45Z  C9   C  CR16   0  -0.298  -0.5249  -3.5022   1.5355
 45Z  C10  C  CR16   0  -0.409  -0.1936  -4.7463   1.0182
 45Z  C11  C  CR6    0   0.550   0.4165  -4.8112  -0.2188
 45Z  F    F  F      0  -0.303   0.7367  -6.0061  -0.7239
 45Z  C12  C  CR16   0  -0.477   0.7192  -3.6826  -0.9595
 45Z  C13  C  CR6    0   0.310   0.3854  -2.4533  -0.4266
 45Z  O4   O  O2     0  -0.485   0.6043  -1.3178  -1.1609
 45Z  C14  C  CR6    0   0.407   1.4521  -0.3808  -0.6989
 45Z  C19  C  CR6    0  -0.077   1.2363   0.9215  -1.1669
 45Z  C20  C  CSP    0   0.085   0.1363   1.1775  -2.0354
 45Z  N4   N  NS     0  -0.224  -0.7585   1.3977  -2.7259
 45Z  C18  C  CR16   0  -0.258   2.0616   1.9592  -0.7579
 45Z  C15  C  CR16   0  -0.311   2.4939  -0.6426   0.1791
 45Z  C16  C  CR16   0  -0.242   3.3105   0.3903   0.5928
 45Z  C17  C  CR6    0   0.268   3.0859   1.6787   0.1257
 45Z  N3   N  N      1   0.328   3.9379   2.7619   0.5828
 45Z  O5   O  O      0  -0.369   4.8023   2.4989   1.3837
 45Z  O6   O  O     -1  -0.371   3.7341   3.8668   0.1396
 45Z  H1   H  HCR6   0   0.327  -2.1405   2.9822   0.7288
 45Z  H2   H  HCR6   0   0.321  -4.1710  -0.2926  -1.1825
 45Z  H4   H  HCR6   0   0.304  -1.0065  -3.4226   2.5009
 45Z  H5   H  HCR6   0   0.301  -0.4140  -5.6486   1.5715
 45Z  H6   H  HCR6   0   0.315   1.2023  -3.7545  -1.9252
 45Z  H7   H  HCR6   0   0.327   1.8791   2.9614  -1.1180
 45Z  H8   H  HCR6   0   0.320   2.6807  -1.6452   0.5394
 45Z  H9   H  HCR6   0   0.321   4.1193   0.1791   1.2769
 45Z  H3   H  HCR6   0   0.318  -2.5661  -1.8643  -0.2411

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
 45Z  O6   N3   single    1.208  0.020  1.208
 45Z  N3   O5   double    1.207  0.020  1.207
 45Z  N3   C17  single    1.452  0.020  1.452
 45Z  C16  C17  aromatic  1.389  0.020  1.389
 45Z  C16  C15  aromatic  1.380  0.020  1.380
 45Z  F    C11  single    1.336  0.020  1.336
 45Z  C17  C18  aromatic  1.382  0.020  1.382
 45Z  C15  C14  aromatic  1.387  0.020  1.387
 45Z  C11  C10  aromatic  1.381  0.020  1.381
 45Z  C11  C12  aromatic  1.383  0.020  1.383
 45Z  C10  C9   aromatic  1.388  0.020  1.388
 45Z  O1   N2   single    1.208  0.020  1.208
 45Z  C12  C13  aromatic  1.381  0.020  1.381
 45Z  C18  C19  aromatic  1.388  0.020  1.388
 45Z  N2   O2   double    1.207  0.020  1.207
 45Z  N2   C4   single    1.452  0.020  1.452
 45Z  C14  C19  aromatic  1.401  0.020  1.401
 45Z  C14  O4   single    1.345  0.020  1.345
 45Z  C9   C8   aromatic  1.381  0.020  1.381
 45Z  C4   C5   aromatic  1.389  0.020  1.389
 45Z  C4   C3   aromatic  1.382  0.020  1.382
 45Z  C5   C6   aromatic  1.381  0.020  1.381
 45Z  C13  C8   aromatic  1.393  0.020  1.393
 45Z  C13  O4   single    1.370  0.020  1.370
 45Z  C19  C20  single    1.425  0.020  1.425
 45Z  C3   C2   aromatic  1.387  0.020  1.387
 45Z  C8   O3   single    1.373  0.020  1.373
 45Z  C6   C7   aromatic  1.388  0.020  1.388
 45Z  C2   C7   aromatic  1.401  0.020  1.401
 45Z  C2   C1   single    1.425  0.020  1.425
 45Z  C7   O3   single    1.344  0.020  1.344
 45Z  C1   N1   triple    1.151  0.020  1.151
 45Z  C20  N4   triple    1.151  0.020  1.151
 45Z  C3   H1   single    0.930  0.020  1.080
 45Z  C5   H2   single    0.930  0.020  1.080
 45Z  C9   H4   single    0.930  0.020  1.080
 45Z  C10  H5   single    0.930  0.020  1.080
 45Z  C12  H6   single    0.930  0.020  1.080
 45Z  C18  H7   single    0.930  0.020  1.080
 45Z  C15  H8   single    0.930  0.020  1.080
 45Z  C16  H9   single    0.930  0.020  1.080
 45Z  C6   H3   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
 45Z  C2   C1   N1   180.00  3.000
 45Z  C7   C2   C3   120.41  3.000
 45Z  C7   C2   C1   119.30  3.000
 45Z  C3   C2   C1   120.27  3.000
 45Z  H1   C3   C4   121.81  3.000
 45Z  H1   C3   C2   119.65  3.000
 45Z  C4   C3   C2   118.54  3.000
 45Z  C5   C4   N2   119.50  3.000
 45Z  C5   C4   C3   121.53  3.000
 45Z  N2   C4   C3   118.98  3.000
 45Z  O2   N2   O1   124.27  3.000
 45Z  O2   N2   C4   117.84  3.000
 45Z  O1   N2   C4   117.89  3.000
 45Z  H2   C5   C6   119.05  3.000
 45Z  H2   C5   C4   121.07  3.000
 45Z  C6   C5   C4   119.89  3.000
 45Z  H3   C6   C7   121.10  3.000
 45Z  H3   C6   C5   119.38  3.000
 45Z  C7   C6   C5   119.52  3.000
 45Z  O3   C7   C6   124.25  3.000
 45Z  O3   C7   C2   115.64  3.000
 45Z  C6   C7   C2   120.11  3.000
 45Z  C8   O3   C7   119.60  3.000
 45Z  C13  C8   C9   120.15  3.000
 45Z  C13  C8   O3   119.37  3.000
 45Z  C9   C8   O3   120.39  3.000
 45Z  H4   C9   C10  120.34  3.000
 45Z  H4   C9   C8   119.81  3.000
 45Z  C10  C9   C8   119.86  3.000
 45Z  H5   C10  C11  120.62  3.000
 45Z  H5   C10  C9   120.58  3.000
 45Z  C11  C10  C9   118.79  3.000
 45Z  C12  C11  F    118.34  3.000
 45Z  C12  C11  C10  122.55  3.000
 45Z  F    C11  C10  119.11  3.000
 45Z  H6   C12  C13  120.76  3.000
 45Z  H6   C12  C11  121.42  3.000
 45Z  C13  C12  C11  117.82  3.000
 45Z  O4   C13  C12  119.50  3.000
 45Z  O4   C13  C8   119.58  3.000
 45Z  C12  C13  C8   120.82  3.000
 45Z  C14  O4   C13  119.60  3.000
 45Z  C15  C14  C19  120.18  3.000
 45Z  C19  C14  O4   115.83  3.000
 45Z  C15  C14  O4   123.99  3.000
 45Z  C18  C19  C20  120.30  3.000
 45Z  C20  C19  C14  119.32  3.000
 45Z  C18  C19  C14  120.35  3.000
 45Z  N4   C20  C19  180.00  3.000
 45Z  H7   C18  C17  121.79  3.000
 45Z  H7   C18  C19  119.67  3.000
 45Z  C17  C18  C19  118.54  3.000
 45Z  H8   C15  C16  119.45  3.000
 45Z  H8   C15  C14  121.03  3.000
 45Z  C16  C15  C14  119.52  3.000
 45Z  H9   C16  C17  121.03  3.000
 45Z  H9   C16  C15  119.12  3.000
 45Z  C17  C16  C15  119.85  3.000
 45Z  N3   C17  C16  119.43  3.000
 45Z  C16  C17  C18  121.56  3.000
 45Z  N3   C17  C18  119.01  3.000
 45Z  O6   N3   O5   124.30  3.000
 45Z  O5   N3   C17  117.80  3.000
 45Z  O6   N3   C17  117.90  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
 45Z  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 45Z  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 45Z  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 45Z  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 45Z  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 45Z  CONST_06  C7   C2   C3   C4      0.00   0.0  0
 45Z  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 45Z  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 45Z  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 45Z  CONST_10  C12  C13  C8   C9      0.00   0.0  0
 45Z  CONST_11  C13  C12  C11  C10     0.00   0.0  0
 45Z  CONST_12  C13  C8   C9   C10     0.00   0.0  0
 45Z  CONST_13  C17  C16  C15  C14     0.00   0.0  0
 45Z  CONST_14  C17  C18  C19  C14     0.00   0.0  0
 45Z  CONST_15  C16  C17  C18  C19     0.00   0.0  0
 45Z  CONST_16  C16  C15  C14  C19     0.00   0.0  0
 45Z  CONST_17  C15  C16  C17  C18     0.00   0.0  0
 45Z  CONST_18  C15  C14  C19  C18     0.00   0.0  0
 45Z  CONST_19  C4   C3   C2   C1    180.00   0.0  0
 45Z  CONST_20  C6   C7   C2   C1    180.00   0.0  0
 45Z  CONST_21  N2   C4   C3   C2    180.00   0.0  0
 45Z  CONST_22  O3   C7   C2   C3    180.00   0.0  0
 45Z  CONST_23  C6   C5   C4   N2    180.00   0.0  0
 45Z  CONST_24  O3   C7   C6   C5    180.00   0.0  0
 45Z  CONST_25  C10  C9   C8   O3    180.00   0.0  0
 45Z  CONST_26  C12  C13  C8   O3    180.00   0.0  0
 45Z  CONST_27  F    C11  C10  C9    180.00   0.0  0
 45Z  CONST_28  O4   C13  C8   C9    180.00   0.0  0
 45Z  CONST_29  O4   C13  C12  C11   180.00   0.0  0
 45Z  CONST_30  C13  C12  C11  F     180.00   0.0  0
 45Z  CONST_31  C16  C15  C14  O4    180.00   0.0  0
 45Z  CONST_32  C18  C19  C14  O4    180.00   0.0  0
 45Z  CONST_33  N3   C17  C18  C19   180.00   0.0  0
 45Z  CONST_34  C17  C18  C19  C20   180.00   0.0  0
 45Z  CONST_35  C15  C14  C19  C20   180.00   0.0  0
 45Z  CONST_36  N3   C17  C16  C15   180.00   0.0  0
 45Z  CONST_37  H3   C6   C7   C2    180.00   0.0  0
 45Z  CONST_38  H2   C5   C4   C3    180.00   0.0  0
 45Z  CONST_39  H1   C3   C4   C5    180.00   0.0  0
 45Z  CONST_40  H5   C10  C9   C8    180.00   0.0  0
 45Z  CONST_41  H6   C12  C13  C8    180.00   0.0  0
 45Z  CONST_42  H4   C9   C10  C11   180.00   0.0  0
 45Z  CONST_43  H9   C16  C15  C14   180.00   0.0  0
 45Z  CONST_44  H7   C18  C19  C14   180.00   0.0  0
 45Z  CONST_45  H8   C15  C14  C19   180.00   0.0  0
 45Z  CONST_46  O1   N2   C4   C3      0.00   0.0  0
 45Z  CONST_47  O2   N2   C4   C3    180.00   0.0  0
 45Z  CONST_48  C5   C4   N2   O1    180.00   0.0  0
 45Z  CONST_49  C5   C4   N2   O2      0.00   0.0  0
 45Z  CONST_50  O6   N3   C17  C18     0.00   0.0  0
 45Z  CONST_51  O5   N3   C17  C18   180.00   0.0  0
 45Z  CONST_52  O6   N3   C17  C16   180.00   0.0  0
 45Z  CONST_53  O5   N3   C17  C16     0.00   0.0  0
 45Z  Var_01    C9   C8   O3   C7   -114.27  30.0  2
 45Z  Var_02    C15  C14  O4   C13    25.29  30.0  3

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
 45Z  plan-1  N1   0.020
 45Z  plan-1  C1   0.020
 45Z  plan-1  C2   0.020
 45Z  plan-1  C3   0.020
 45Z  plan-1  C4   0.020
 45Z  plan-1  N2   0.020
 45Z  plan-1  C5   0.020
 45Z  plan-1  C6   0.020
 45Z  plan-1  C7   0.020
 45Z  plan-1  O3   0.020
 45Z  plan-1  H1   0.020
 45Z  plan-1  H2   0.020
 45Z  plan-1  H3   0.020
 45Z  plan-2  O3   0.020
 45Z  plan-2  C8   0.020
 45Z  plan-2  C9   0.020
 45Z  plan-2  C10  0.020
 45Z  plan-2  C11  0.020
 45Z  plan-2  F    0.020
 45Z  plan-2  C12  0.020
 45Z  plan-2  C13  0.020
 45Z  plan-2  O4   0.020
 45Z  plan-2  H4   0.020
 45Z  plan-2  H5   0.020
 45Z  plan-2  H6   0.020
 45Z  plan-3  O4   0.020
 45Z  plan-3  C14  0.020
 45Z  plan-3  C19  0.020
 45Z  plan-3  C20  0.020
 45Z  plan-3  N4   0.020
 45Z  plan-3  C18  0.020
 45Z  plan-3  C15  0.020
 45Z  plan-3  C16  0.020
 45Z  plan-3  C17  0.020
 45Z  plan-3  N3   0.020
 45Z  plan-3  H7   0.020
 45Z  plan-3  H8   0.020
 45Z  plan-3  H9   0.020
 45Z  plan-4  C4   0.020
 45Z  plan-4  N2   0.020
 45Z  plan-4  O1   0.020
 45Z  plan-4  O2   0.020
 45Z  plan-5  C17  0.020
 45Z  plan-5  N3   0.020
 45Z  plan-5  O5   0.020
 45Z  plan-5  O6   0.020

