# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 03:42:36 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(cc1)N=Nc2ccc(O)cc2
#
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
 AZB  AZB  4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol  ligand  34  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AZB
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
 AZB  C1   C  CH3   0  -0.648   5.8287   0.8235  -1.1712
 AZB  N2   N  N     0  -0.262  -1.1030   0.4537  -0.1539
 AZB  C3   C  CH3   0  -0.642   5.7804   0.4137   1.3162
 AZB  C4   C  CR16  0  -0.269  -3.2817   1.3709  -0.3287
 AZB  C5   C  CR16  0  -0.333  -4.6608   1.2865  -0.3037
 AZB  C6   C  CR6   0   0.366  -5.2718   0.0601  -0.0455
 AZB  C7   C  CR16  0  -0.372  -4.4822  -1.0723   0.1807
 AZB  C8   C  CR16  0  -0.255  -3.1066  -0.9795   0.1469
 AZB  C9   C  CR6   0   0.197  -2.4866   0.2468  -0.1099
 AZB  C11  C  CR16  0  -0.320   3.1532  -1.4010  -0.1237
 AZB  C12  C  CR16  0  -0.268   1.7700  -1.4995  -0.1134
 AZB  C13  C  CR6   0   0.205   0.9830  -0.3536  -0.0682
 AZB  C14  C  CR16  0  -0.258   1.6043   0.8982  -0.0197
 AZB  C15  C  CR16  0  -0.298   2.9828   0.9834  -0.0202
 AZB  C16  C  CR6   0   0.166   3.7843  -0.1621  -0.0755
 AZB  C17  C  CH1   0  -0.326   5.2903  -0.0658  -0.0512
 AZB  H1   H  HCH3  0   0.233   6.9195   0.8017  -1.1799
 AZB  H1A  H  HCH3  0   0.233   5.4786   0.4902  -2.1487
 AZB  H1B  H  HCH3  0   0.220   5.5245   1.8641  -1.0438
 AZB  HO1  H  HOH1  0   0.480  -6.9223  -0.8702   0.1865
 AZB  H3   H  HCH3  0   0.221   5.4288   1.4248   1.5298
 AZB  H3A  H  HCH3  0   0.232   5.4287  -0.2388   2.1163
 AZB  H3B  H  HCH3  0   0.231   6.8710   0.4281   1.3504
 AZB  H4   H  HCR6  0   0.267  -2.8024   2.3219  -0.5242
 AZB  H5   H  HCR6  0   0.272  -5.2682   2.1651  -0.4794
 AZB  H7   H  HCR6  0   0.280  -4.9504  -2.0272   0.3900
 AZB  H8   H  HCR6  0   0.271  -2.5075  -1.8614   0.3282
 AZB  H11  H  HCR6  0   0.253   3.7520  -2.3032  -0.1658
 AZB  H12  H  HCR6  0   0.260   1.2873  -2.4684  -0.1437
 AZB  H14  H  HCR6  0   0.263   1.0045   1.7972   0.0272
 AZB  H15  H  HCR6  0   0.252   3.4443   1.9630   0.0287
 AZB  H17  H  HCH1  0   0.243   5.6812  -1.0749  -0.2124
 AZB  N1   N  N     0  -0.274  -0.4045  -0.5666  -0.0562
 AZB  O1   O  OH1   0  -0.620  -6.6118   0.0189  -0.0204

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
 AZB  C1   C17  single    1.528  0.020  1.528
 AZB  N1   N2   double    1.240  0.020  1.240
 AZB  N1   C13  single    1.404  0.020  1.404
 AZB  O1   C6   single    1.341  0.020  1.341
 AZB  N2   C9   single    1.400  0.020  1.400
 AZB  C3   C17  single    1.530  0.020  1.530
 AZB  C4   C5   aromatic  1.382  0.020  1.382
 AZB  C4   C9   aromatic  1.394  0.020  1.394
 AZB  C5   C6   aromatic  1.394  0.020  1.394
 AZB  C6   C7   aromatic  1.399  0.020  1.399
 AZB  C7   C8   aromatic  1.379  0.020  1.379
 AZB  C8   C9   aromatic  1.398  0.020  1.398
 AZB  C11  C12  aromatic  1.387  0.020  1.387
 AZB  C11  C16  aromatic  1.391  0.020  1.391
 AZB  C12  C13  aromatic  1.391  0.020  1.391
 AZB  C13  C14  aromatic  1.398  0.020  1.398
 AZB  C14  C15  aromatic  1.381  0.020  1.381
 AZB  C15  C16  aromatic  1.399  0.020  1.399
 AZB  C16  C17  single    1.509  0.020  1.509
 AZB  C1   H1   single    0.970  0.020  1.090
 AZB  C1   H1A  single    0.970  0.020  1.090
 AZB  C1   H1B  single    0.970  0.020  1.090
 AZB  O1   HO1  single    0.850  0.020  0.980
 AZB  C3   H3   single    0.970  0.020  1.090
 AZB  C3   H3A  single    0.970  0.020  1.090
 AZB  C3   H3B  single    0.970  0.020  1.090
 AZB  C4   H4   single    0.930  0.020  1.080
 AZB  C5   H5   single    0.930  0.020  1.080
 AZB  C7   H7   single    0.930  0.020  1.080
 AZB  C8   H8   single    0.930  0.020  1.080
 AZB  C11  H11  single    0.930  0.020  1.080
 AZB  C12  H12  single    0.930  0.020  1.080
 AZB  C14  H14  single    0.930  0.020  1.080
 AZB  C15  H15  single    0.930  0.020  1.080
 AZB  C17  H17  single    0.970  0.020  1.090

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
 AZB  H1B  C1   H1A  107.85  3.000
 AZB  H1B  C1   H1   107.37  3.000
 AZB  H1A  C1   H1   107.92  3.000
 AZB  H1B  C1   C17  111.78  3.000
 AZB  H1A  C1   C17  111.47  3.000
 AZB  H1   C1   C17  110.27  3.000
 AZB  C9   N2   N1   115.63  3.000
 AZB  H3B  C3   H3A  107.89  3.000
 AZB  H3B  C3   H3   107.68  3.000
 AZB  H3A  C3   H3   107.87  3.000
 AZB  H3B  C3   C17  110.63  3.000
 AZB  H3A  C3   C17  111.39  3.000
 AZB  H3   C3   C17  111.22  3.000
 AZB  H4   C4   C9   118.95  3.000
 AZB  H4   C4   C5   119.91  3.000
 AZB  C9   C4   C5   121.13  3.000
 AZB  H5   C5   C6   119.88  3.000
 AZB  H5   C5   C4   120.49  3.000
 AZB  C6   C5   C4   119.63  3.000
 AZB  C7   C6   C5   119.64  3.000
 AZB  C7   C6   O1   122.42  3.000
 AZB  C5   C6   O1   117.94  3.000
 AZB  H7   C7   C8   119.66  3.000
 AZB  H7   C7   C6   120.04  3.000
 AZB  C8   C7   C6   120.30  3.000
 AZB  H8   C8   C9   120.03  3.000
 AZB  H8   C8   C7   119.58  3.000
 AZB  C9   C8   C7   120.39  3.000
 AZB  C8   C9   C4   118.90  3.000
 AZB  C8   C9   N2   125.02  3.000
 AZB  C4   C9   N2   116.08  3.000
 AZB  H11  C11  C16  119.48  3.000
 AZB  H11  C11  C12  119.49  3.000
 AZB  C16  C11  C12  121.03  3.000
 AZB  H12  C12  C13  119.07  3.000
 AZB  H12  C12  C11  120.52  3.000
 AZB  C13  C12  C11  120.41  3.000
 AZB  C14  C13  C12  119.16  3.000
 AZB  C14  C13  N1   125.08  3.000
 AZB  C12  C13  N1   115.76  3.000
 AZB  H14  C14  C15  120.14  3.000
 AZB  H14  C14  C13  119.94  3.000
 AZB  C15  C14  C13  119.91  3.000
 AZB  H15  C15  C16  119.85  3.000
 AZB  H15  C15  C14  118.73  3.000
 AZB  C16  C15  C14  121.42  3.000
 AZB  C17  C16  C15  121.25  3.000
 AZB  C17  C16  C11  120.67  3.000
 AZB  C15  C16  C11  118.07  3.000
 AZB  H17  C17  C16  107.18  3.000
 AZB  H17  C17  C3   107.84  3.000
 AZB  C16  C17  C3   110.74  3.000
 AZB  H17  C17  C1   107.62  3.000
 AZB  C16  C17  C1   112.14  3.000
 AZB  C3   C17  C1   111.09  3.000
 AZB  C13  N1   N2   115.54  3.000
 AZB  HO1  O1   C6   110.74  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
 AZB  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 AZB  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 AZB  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 AZB  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 AZB  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 AZB  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 AZB  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 AZB  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 AZB  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 AZB  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 AZB  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 AZB  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 AZB  CONST_13  C11  C12  C13  N1    180.00   0.0  0
 AZB  CONST_14  C15  C14  C13  N1    180.00   0.0  0
 AZB  CONST_15  C4   C5   C6   O1    180.00   0.0  0
 AZB  CONST_16  C8   C7   C6   O1    180.00   0.0  0
 AZB  CONST_17  C5   C4   C9   N2    180.00   0.0  0
 AZB  CONST_18  C7   C8   C9   N2    180.00   0.0  0
 AZB  CONST_19  C17  C16  C11  C12   180.00   0.0  0
 AZB  CONST_20  C17  C16  C15  C14   180.00   0.0  0
 AZB  CONST_21  H8   C8   C9   C4    180.00   0.0  0
 AZB  CONST_22  H7   C7   C6   C5    180.00   0.0  0
 AZB  CONST_23  H4   C4   C5   C6    180.00   0.0  0
 AZB  CONST_24  H5   C5   C6   C7    180.00   0.0  0
 AZB  CONST_25  H15  C15  C16  C11   180.00   0.0  0
 AZB  CONST_26  H14  C14  C13  C12   180.00   0.0  0
 AZB  CONST_27  H11  C11  C12  C13   180.00   0.0  0
 AZB  CONST_28  H12  C12  C13  C14   180.00   0.0  0
 AZB  CONST_29  C4   C9   N2   N1    180.00   0.0  0
 AZB  CONST_30  C8   C9   N2   N1      0.00   0.0  0
 AZB  CONST_31  C12  C13  N1   N2    180.00   0.0  0
 AZB  CONST_32  C14  C13  N1   N2      0.00   0.0  0
 AZB  Var_01    C11  C16  C17  C1    125.30  30.0  2
 AZB  Var_02    H1   C1   C17  C16  -175.03  30.0  3
 AZB  Var_03    H3   C3   C17  C16   -63.62  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
 AZB  plan-1  N2   0.020
 AZB  plan-1  C4   0.020
 AZB  plan-1  C5   0.020
 AZB  plan-1  C6   0.020
 AZB  plan-1  C7   0.020
 AZB  plan-1  C8   0.020
 AZB  plan-1  C9   0.020
 AZB  plan-1  C13  0.020
 AZB  plan-1  H4   0.020
 AZB  plan-1  H5   0.020
 AZB  plan-1  H7   0.020
 AZB  plan-1  H8   0.020
 AZB  plan-1  N1   0.020
 AZB  plan-1  O1   0.020
 AZB  plan-2  N2   0.020
 AZB  plan-2  C11  0.020
 AZB  plan-2  C12  0.020
 AZB  plan-2  C13  0.020
 AZB  plan-2  C14  0.020
 AZB  plan-2  C15  0.020
 AZB  plan-2  C16  0.020
 AZB  plan-2  C17  0.020
 AZB  plan-2  H11  0.020
 AZB  plan-2  H12  0.020
 AZB  plan-2  H14  0.020
 AZB  plan-2  H15  0.020
 AZB  plan-2  N1   0.020

