# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 10:49:00 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 3,4-bis(azanyl)benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1ccc(N)c(N)c1
#
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
 L99  L99  3,4-bis(azanyl)benzohydrazide  ligand  22  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L99
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
 L99  O    O  O     0  -0.485   2.2351  -1.5069  -0.6403
 L99  C    C  C     0   0.510   1.9076  -0.4046  -0.2260
 L99  N1   N  NH1   0  -0.535   2.7953   0.5301   0.1741
 L99  N    N  NH2   0  -0.637   4.1577   0.3030   0.0889
 L99  C1   C  CR6   0  -0.070   0.4782  -0.0018  -0.1131
 L99  C6   C  CR16  0  -0.355  -0.4816  -1.0106  -0.0080
 L99  C5   C  CR6   0   0.252  -1.8347  -0.7349   0.1060
 L99  N3   N  NH2   0  -0.864  -2.7711  -1.7506   0.3100
 L99  C4   C  CR6   0   0.266  -2.2630   0.6127   0.0797
 L99  N2   N  NH2   0  -0.851  -3.5908   0.9300   0.2663
 L99  C3   C  CR16  0  -0.324  -1.3045   1.6131  -0.0753
 L99  C2   C  CR16  0  -0.314   0.0472   1.3197  -0.1615
 L99  H1   H  HNH1  0   0.403   2.4702   1.3598   0.6469
 L99  H2   H  HNH2  0   0.371   4.5850   1.0750  -0.4059
 L99  H3   H  HNH2  0   0.368   4.5509   0.2876   1.0214
 L99  H4   H  HCR6  0   0.253  -0.1607  -2.0461   0.0006
 L99  H5   H  HNH2  0   0.371  -3.5840  -1.6988  -0.2892
 L99  H6   H  HNH2  0   0.375  -2.3692  -2.6717   0.2163
 L99  H7   H  HNH2  0   0.378  -4.2762   0.2481  -0.0119
 L99  H8   H  HNH2  0   0.383  -3.8573   1.8549  -0.0313
 L99  H9   H  HCR6  0   0.257  -1.6286   2.6462  -0.1215
 L99  H10  H  HCR6  0   0.249   0.7419   2.1386  -0.2976

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
 L99  N3  C5   single    1.396  0.020  1.396
 L99  N2  C4   single    1.378  0.020  1.378
 L99  C5  C4   aromatic  1.414  0.020  1.414
 L99  C5  C6   aromatic  1.386  0.020  1.386
 L99  C4  C3   aromatic  1.394  0.020  1.394
 L99  C6  C1   aromatic  1.396  0.020  1.396
 L99  C3  C2   aromatic  1.386  0.020  1.386
 L99  C1  C2   aromatic  1.391  0.020  1.391
 L99  C1  C    single    1.489  0.020  1.489
 L99  O   C    double    1.222  0.020  1.222
 L99  C   N1   single    1.350  0.020  1.350
 L99  N1  N    single    1.384  0.020  1.384
 L99  N1  H1   single    0.860  0.020  1.020
 L99  N   H2   single    0.890  0.020  1.040
 L99  N   H3   single    0.890  0.020  1.040
 L99  C6  H4   single    0.930  0.020  1.080
 L99  N3  H5   single    0.890  0.020  1.040
 L99  N3  H6   single    0.890  0.020  1.040
 L99  N2  H7   single    0.890  0.020  1.040
 L99  N2  H8   single    0.890  0.020  1.040
 L99  C3  H9   single    0.930  0.020  1.080
 L99  C2  H10  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
 L99  C1   C   N1  114.93  3.000
 L99  N1   C   O   123.28  3.000
 L99  C1   C   O   121.79  3.000
 L99  H1   N1  N   118.75  3.000
 L99  H1   N1  C   119.78  3.000
 L99  N    N1  C   121.04  3.000
 L99  H3   N   H2  107.34  3.000
 L99  H3   N   N1  109.16  3.000
 L99  H2   N   N1  108.70  3.000
 L99  C2   C1  C6  118.42  3.000
 L99  C2   C1  C   123.49  3.000
 L99  C6   C1  C   118.03  3.000
 L99  H4   C6  C5  118.58  3.000
 L99  H4   C6  C1  119.15  3.000
 L99  C5   C6  C1  122.25  3.000
 L99  C4   C5  N3  119.51  3.000
 L99  C4   C5  C6  118.93  3.000
 L99  N3   C5  C6  121.48  3.000
 L99  H6   N3  H5  108.16  3.000
 L99  H6   N3  C5  112.53  3.000
 L99  H5   N3  C5  114.54  3.000
 L99  C3   C4  N2  120.82  3.000
 L99  C3   C4  C5  118.53  3.000
 L99  N2   C4  C5  120.58  3.000
 L99  H8   N2  H7  111.12  3.000
 L99  H8   N2  C4  115.24  3.000
 L99  H7   N2  C4  117.58  3.000
 L99  H9   C3  C2  119.40  3.000
 L99  H9   C3  C4  118.90  3.000
 L99  C2   C3  C4  121.71  3.000
 L99  H10  C2  C3  118.27  3.000
 L99  H10  C2  C1  121.62  3.000
 L99  C3   C2  C1  120.09  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
 L99  CONST_01  C4   C5  C6  C1    0.00   0.0  0
 L99  CONST_02  C4   C3  C2  C1    0.00   0.0  0
 L99  CONST_03  C3   C4  C5  C6    0.00   0.0  0
 L99  CONST_04  C3   C2  C1  C6    0.00   0.0  0
 L99  CONST_05  C2   C3  C4  C5    0.00   0.0  0
 L99  CONST_06  C2   C1  C6  C5    0.00   0.0  0
 L99  CONST_07  C5   C6  C1  C   180.00   0.0  0
 L99  CONST_08  C3   C2  C1  C   180.00   0.0  0
 L99  CONST_09  N3   C5  C6  C1  180.00   0.0  0
 L99  CONST_10  N2   C4  C5  C6  180.00   0.0  0
 L99  CONST_11  C3   C4  C5  N3  180.00   0.0  0
 L99  CONST_12  C2   C3  C4  N2  180.00   0.0  0
 L99  CONST_13  H9   C3  C2  C1  180.00   0.0  0
 L99  CONST_14  H10  C2  C1  C6  180.00   0.0  0
 L99  CONST_15  H4   C6  C5  C4  180.00   0.0  0
 L99  CONST_17  H6   N3  C5  C6    0.00   0.0  0
 L99  CONST_20  C1   C   N1  N   180.00   0.0  0
 L99  CONST_21  H1   N1  C   C1    0.00   0.0  0
 L99  CONST_22  N    N1  C   O     0.00   0.0  0
 L99  Var_01    C6   C1  C   O    23.25  30.0  2
 L99  Var_02    H2   N   N1  C   127.67  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
 L99  plan-1  C    0.020
 L99  plan-1  C1   0.020
 L99  plan-1  C6   0.020
 L99  plan-1  C5   0.020
 L99  plan-1  N3   0.020
 L99  plan-1  C4   0.020
 L99  plan-1  N2   0.020
 L99  plan-1  C3   0.020
 L99  plan-1  C2   0.020
 L99  plan-1  H4   0.020
 L99  plan-1  H9   0.020
 L99  plan-1  H10  0.020
 L99  plan-2  O    0.020
 L99  plan-2  C    0.020
 L99  plan-2  N1   0.020
 L99  plan-2  N    0.020
 L99  plan-2  C1   0.020
 L99  plan-2  H1   0.020
 L99  plan-3  C5   0.020
 L99  plan-3  N3   0.020
 L99  plan-3  H5   0.020
 L99  plan-3  H6   0.020
 L99  plan-4  C4   0.020
 L99  plan-4  N2   0.020
 L99  plan-4  H7   0.020
 L99  plan-4  H8   0.020

