# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 01:41:51 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-oxidanylbenzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1ccc(O)cc1
#
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
 HDH  HDH  '4-oxidanylbenzohydrazide '  ligand  19  11  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HDH
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
 HDH  C1   C  CR6   0   0.360  -2.5303  -0.2200   0.1659
 HDH  C2   C  CR16  0  -0.372  -1.9819   1.0619   0.1873
 HDH  C3   C  CR16  0  -0.256  -0.6150   1.2309   0.0612
 HDH  C4   C  CR6   0  -0.073   0.2390   0.1378  -0.0676
 HDH  C5   C  CR16  0  -0.275  -0.3241  -1.1390  -0.0979
 HDH  C6   C  CR16  0  -0.324  -1.6900  -1.3222   0.0156
 HDH  O7   O  OH1   0  -0.623  -3.8482  -0.4487   0.2780
 HDH  O10  O  O     0  -0.480   2.1217   1.4527  -0.6524
 HDH  N9   N  NH1   0  -0.532   2.4973  -0.6139   0.1983
 HDH  N17  N  NH2   0  -0.637   3.8743  -0.5195   0.1011
 HDH  H1   H  HCR6  0   0.277  -2.6229   1.9289   0.2990
 HDH  H2   H  HCR6  0   0.263  -0.2072   2.2332   0.0720
 HDH  H3   H  HCR6  0   0.262   0.2941  -2.0168  -0.2390
 HDH  H4   H  HCR6  0   0.271  -2.1108  -2.3189  -0.0201
 HDH  H5   H  HOH1  0   0.478  -4.3314   0.3799   0.3750
 HDH  H6   H  HNH2  0   0.370   4.2733  -0.5222   1.0314
 HDH  H7   H  HNH1  0   0.406   2.0993  -1.3988   0.6919
 HDH  H8   H  HNH2  0   0.372   4.2221  -1.3392  -0.3791
 HDH  C8   C  C     0   0.514   1.7018   0.3952  -0.2090

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
 HDH  O7   C1   single    1.342  0.020  1.342
 HDH  C2   C1   aromatic  1.394  0.020  1.394
 HDH  C2   C3   aromatic  1.383  0.020  1.383
 HDH  C1   C6   aromatic  1.394  0.020  1.394
 HDH  C3   C4   aromatic  1.393  0.020  1.393
 HDH  C6   C5   aromatic  1.383  0.020  1.383
 HDH  C4   C5   aromatic  1.396  0.020  1.396
 HDH  C4   C8   single    1.492  0.020  1.492
 HDH  N9   C8   single    1.348  0.020  1.348
 HDH  N9   N17  single    1.384  0.020  1.384
 HDH  C8   O10  double    1.221  0.020  1.221
 HDH  C2   H1   single    0.930  0.020  1.080
 HDH  C3   H2   single    0.930  0.020  1.080
 HDH  C5   H3   single    0.930  0.020  1.080
 HDH  C6   H4   single    0.930  0.020  1.080
 HDH  O7   H5   single    0.850  0.020  0.980
 HDH  N17  H6   single    0.890  0.020  1.040
 HDH  N9   H7   single    0.860  0.020  1.020
 HDH  N17  H8   single    0.890  0.020  1.040

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
 HDH  O7   C1   C6   117.78  3.000
 HDH  C6   C1   C2   119.43  3.000
 HDH  O7   C1   C2   122.78  3.000
 HDH  H1   C2   C3   119.74  3.000
 HDH  H1   C2   C1   120.28  3.000
 HDH  C3   C2   C1   119.98  3.000
 HDH  H2   C3   C4   119.78  3.000
 HDH  H2   C3   C2   118.99  3.000
 HDH  C4   C3   C2   121.22  3.000
 HDH  C5   C4   C8   123.46  3.000
 HDH  C8   C4   C3   118.32  3.000
 HDH  C5   C4   C3   118.20  3.000
 HDH  H3   C5   C6   117.85  3.000
 HDH  H3   C5   C4   120.94  3.000
 HDH  C6   C5   C4   121.19  3.000
 HDH  H4   C6   C5   120.22  3.000
 HDH  H4   C6   C1   119.82  3.000
 HDH  C5   C6   C1   119.97  3.000
 HDH  H5   O7   C1   110.74  3.000
 HDH  H7   N9   N17  118.68  3.000
 HDH  H7   N9   C8   119.82  3.000
 HDH  N17  N9   C8   121.00  3.000
 HDH  H8   N17  H6   107.38  3.000
 HDH  H8   N17  N9   108.68  3.000
 HDH  H6   N17  N9   109.12  3.000
 HDH  N9   C8   O10  123.71  3.000
 HDH  O10  C8   C4   121.40  3.000
 HDH  N9   C8   C4   114.89  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
 HDH  CONST_01  C4   C3   C2  C1     0.00   0.0  0
 HDH  CONST_02  C4   C5   C6  C1     0.00   0.0  0
 HDH  CONST_03  C5   C6   C1  C2     0.00   0.0  0
 HDH  CONST_04  C5   C4   C3  C2     0.00   0.0  0
 HDH  CONST_05  C6   C1   C2  C3     0.00   0.0  0
 HDH  CONST_06  C6   C5   C4  C3     0.00   0.0  0
 HDH  CONST_07  C8   C4   C3  C2   180.00   0.0  0
 HDH  CONST_08  O7   C1   C2  C3   180.00   0.0  0
 HDH  CONST_09  C6   C5   C4  C8   180.00   0.0  0
 HDH  CONST_10  O7   C1   C6  C5   180.00   0.0  0
 HDH  CONST_11  H2   C3   C2  C1   180.00   0.0  0
 HDH  CONST_12  H3   C5   C6  C1   180.00   0.0  0
 HDH  CONST_13  H4   C6   C1  C2   180.00   0.0  0
 HDH  CONST_14  H1   C2   C3  C4   180.00   0.0  0
 HDH  CONST_15  N17  N9   C8  C4   180.00   0.0  0
 HDH  CONST_16  H7   N9   C8  C4     0.00   0.0  0
 HDH  CONST_17  N17  N9   C8  O10    0.00   0.0  0
 HDH  Var_01    N9   C8   C4  C3   154.64  30.0  2
 HDH  Var_02    H6   N17  N9  C8   115.10  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
 HDH  plan-1  C1   0.020
 HDH  plan-1  C2   0.020
 HDH  plan-1  C3   0.020
 HDH  plan-1  C4   0.020
 HDH  plan-1  C5   0.020
 HDH  plan-1  C6   0.020
 HDH  plan-1  O7   0.020
 HDH  plan-1  H1   0.020
 HDH  plan-1  H2   0.020
 HDH  plan-1  H3   0.020
 HDH  plan-1  H4   0.020
 HDH  plan-1  C8   0.020
 HDH  plan-2  C4   0.020
 HDH  plan-2  O10  0.020
 HDH  plan-2  N9   0.020
 HDH  plan-2  N17  0.020
 HDH  plan-2  H7   0.020
 HDH  plan-2  C8   0.020

