# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 19:07:18 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)/C=N/NC(=O)c2cccnc2
#
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
 H06  H06  4-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}benzenecarboximidamide  ligand  33  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H06
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
 H06  O     O  O     0  -0.445   2.4648   1.9102   0.3958
 H06  N1    N  N     0  -0.649  -6.8073  -0.8564   0.3416
 H06  C2    C  CR6   0   0.042  -4.5833  -0.0622   0.0494
 H06  N2    N  NH2   0  -0.823  -6.4674   1.4411  -0.0588
 H06  C3    C  CR16  0  -0.260  -4.0850  -1.3249  -0.2589
 H06  N3    N  N     0  -0.179   0.4697   0.1181   0.0916
 H06  C4    C  CR16  0  -0.290  -2.7205  -1.5472  -0.3207
 H06  N4    N  NH1   0  -0.527   1.7675  -0.2076  -0.0100
 H06  C5    C  CR6   0   0.056  -1.8179  -0.5151  -0.0645
 H06  N5    N  N     0  -0.398   5.7571  -1.4804   0.3559
 H06  C6    C  C1    0  -0.071  -0.3871  -0.7903  -0.1487
 H06  C7    C  C     0   0.545   2.7213   0.7428   0.1793
 H06  C8    C  CR6   0  -0.149   4.1244   0.2511   0.0885
 H06  C9    C  CR16  0  -0.072   4.5046  -1.0498   0.4099
 H06  C10   C  CR16  0  -0.051   6.6947  -0.6228  -0.0273
 H06  C11   C  CR16  0  -0.316   6.4289   0.6996  -0.3555
 H06  C12   C  CR16  0  -0.147   5.1225   1.1458  -0.2870
 H06  C13   C  CR16  0  -0.271  -2.3161   0.7482   0.2587
 H06  C14   C  CR16  0  -0.274  -3.6795   0.9699   0.3117
 H06  HN1   H  H     0   0.325  -7.7894  -0.5947   0.3238
 H06  HN2   H  HNH2  0   0.393  -7.4564   1.6013  -0.1663
 H06  HN2A  H  HNH2  0   0.396  -5.8979   2.0618  -0.6099
 H06  H3    H  HCR6  0   0.260  -4.7743  -2.1332  -0.4602
 H06  H4    H  HCR6  0   0.261  -2.3520  -2.5334  -0.5758
 H06  HN4   H  HNH1  0   0.419   2.0261  -1.1422  -0.3061
 H06  H6    H  H     0   0.252  -0.0969  -1.8050  -0.4310
 H06  H9    H  HCR6  0   0.270   3.7747  -1.7765   0.7512
 H06  H10   H  HCR6  0   0.277   7.7093  -1.0020  -0.0705
 H06  H11   H  HCR6  0   0.281   7.2313   1.3595  -0.6543
 H06  H12   H  HCR6  0   0.282   4.8767   2.1709  -0.5303
 H06  H13   H  HCR6  0   0.263  -1.6328   1.5601   0.4700
 H06  H14   H  HCR6  0   0.262  -4.0339   1.9565   0.5805
 H06  C1    C  C     0   0.338  -6.0565   0.1498   0.1047

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
 H06  O    C7    double    1.215  0.020  1.215
 H06  C1   N1    double    1.278  0.020  1.278
 H06  C1   C2    single    1.489  0.020  1.489
 H06  C1   N2    single    1.365  0.020  1.365
 H06  C2   C3    aromatic  1.392  0.020  1.392
 H06  C2   C14   aromatic  1.397  0.020  1.397
 H06  C3   C4    aromatic  1.384  0.020  1.384
 H06  N3   N4    single    1.342  0.020  1.342
 H06  N3   C6    double    1.272  0.020  1.272
 H06  C4   C5    aromatic  1.395  0.020  1.395
 H06  N4   C7    single    1.360  0.020  1.360
 H06  C5   C6    single    1.460  0.020  1.460
 H06  C5   C13   aromatic  1.396  0.020  1.396
 H06  N5   C9    aromatic  1.325  0.020  1.325
 H06  N5   C10   aromatic  1.327  0.020  1.327
 H06  C7   C8    single    1.490  0.020  1.490
 H06  C8   C9    aromatic  1.393  0.020  1.393
 H06  C8   C12   aromatic  1.392  0.020  1.392
 H06  C10  C11   aromatic  1.388  0.020  1.388
 H06  C11  C12   aromatic  1.382  0.020  1.382
 H06  C13  C14   aromatic  1.382  0.020  1.382
 H06  N1   HN1   single    0.890  0.020  1.040
 H06  N2   HN2   single    0.890  0.020  1.040
 H06  N2   HN2A  single    0.890  0.020  1.040
 H06  C3   H3    single    0.930  0.020  1.080
 H06  C4   H4    single    0.930  0.020  1.080
 H06  N4   HN4   single    0.860  0.020  1.020
 H06  C6   H6    single    0.930  0.020  1.080
 H06  C9   H9    single    0.930  0.020  1.080
 H06  C10  H10   single    0.930  0.020  1.080
 H06  C11  H11   single    0.930  0.020  1.080
 H06  C12  H12   single    0.930  0.020  1.080
 H06  C13  H13   single    0.930  0.020  1.080
 H06  C14  H14   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
 H06  HN1   N1   C1   111.21  3.000
 H06  C14   C2   C3   118.70  3.000
 H06  C14   C2   C1   121.87  3.000
 H06  C3    C2   C1   119.43  3.000
 H06  HN2A  N2   HN2  113.50  3.000
 H06  HN2A  N2   C1   118.60  3.000
 H06  HN2   N2   C1   117.30  3.000
 H06  H3    C3   C4   120.02  3.000
 H06  H3    C3   C2   119.42  3.000
 H06  C4    C3   C2   120.56  3.000
 H06  C6    N3   N4   117.64  3.000
 H06  H4    C4   C5   119.79  3.000
 H06  H4    C4   C3   119.48  3.000
 H06  C5    C4   C3   120.73  3.000
 H06  HN4   N4   C7   120.40  3.000
 H06  HN4   N4   N3   119.50  3.000
 H06  C7    N4   N3   119.89  3.000
 H06  C13   C5   C6   122.27  3.000
 H06  C13   C5   C4   118.77  3.000
 H06  C6    C5   C4   118.96  3.000
 H06  C10   N5   C9   118.00  3.000
 H06  H6    C6   C5   116.77  3.000
 H06  H6    C6   N3   122.23  3.000
 H06  C5    C6   N3   121.00  3.000
 H06  C8    C7   N4   114.93  3.000
 H06  C8    C7   O    121.81  3.000
 H06  N4    C7   O    123.26  3.000
 H06  C12   C8   C9   117.83  3.000
 H06  C12   C8   C7   118.66  3.000
 H06  C9    C8   C7   123.46  3.000
 H06  H9    C9   C8   120.96  3.000
 H06  H9    C9   N5   115.53  3.000
 H06  C8    C9   N5   123.50  3.000
 H06  H10   C10  C11  120.20  3.000
 H06  H10   C10  N5   116.53  3.000
 H06  C11   C10  N5   123.27  3.000
 H06  H11   C11  C12  121.21  3.000
 H06  H11   C11  C10  120.32  3.000
 H06  C12   C11  C10  118.47  3.000
 H06  H12   C12  C11  120.63  3.000
 H06  H12   C12  C8   120.45  3.000
 H06  C11   C12  C8   118.92  3.000
 H06  H13   C13  C14  119.68  3.000
 H06  H13   C13  C5   119.93  3.000
 H06  C14   C13  C5   120.40  3.000
 H06  H14   C14  C13  118.60  3.000
 H06  H14   C14  C2   120.55  3.000
 H06  C13   C14  C2   120.84  3.000
 H06  N2    C1   C2   115.34  3.000
 H06  N2    C1   N1   126.19  3.000
 H06  C2    C1   N1   118.43  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
 H06  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 H06  CONST_02  C5   C13  C14  C2      0.00   0.0  0
 H06  CONST_03  C13  C14  C2   C3      0.00   0.0  0
 H06  CONST_04  C13  C5   C4   C3      0.00   0.0  0
 H06  CONST_05  C14  C2   C3   C4      0.00   0.0  0
 H06  CONST_06  C14  C13  C5   C4      0.00   0.0  0
 H06  CONST_07  C12  C8   C9   N5      0.00   0.0  0
 H06  CONST_08  C12  C11  C10  N5      0.00   0.0  0
 H06  CONST_09  C10  N5   C9   C8      0.00   0.0  0
 H06  CONST_10  C10  C11  C12  C8      0.00   0.0  0
 H06  CONST_11  C11  C10  N5   C9      0.00   0.0  0
 H06  CONST_12  C11  C12  C8   C9      0.00   0.0  0
 H06  CONST_13  C4   C3   C2   C1    180.00   0.0  0
 H06  CONST_14  C13  C14  C2   C1    180.00   0.0  0
 H06  CONST_15  C6   C5   C4   C3    180.00   0.0  0
 H06  CONST_16  C7   C8   C9   N5    180.00   0.0  0
 H06  CONST_17  C14  C13  C5   C6    180.00   0.0  0
 H06  CONST_18  C11  C12  C8   C7    180.00   0.0  0
 H06  CONST_19  H4   C4   C3   C2    180.00   0.0  0
 H06  CONST_20  H13  C13  C14  C2    180.00   0.0  0
 H06  CONST_21  H14  C14  C2   C3    180.00   0.0  0
 H06  CONST_22  H3   C3   C4   C5    180.00   0.0  0
 H06  CONST_23  H11  C11  C10  N5    180.00   0.0  0
 H06  CONST_24  H10  C10  N5   C9    180.00   0.0  0
 H06  CONST_25  H12  C12  C8   C9    180.00   0.0  0
 H06  CONST_26  H9   C9   N5   C10   180.00   0.0  0
 H06  CONST_27  C8   C7   N4   N3    180.00   0.0  0
 H06  CONST_28  HN4  N4   C7   C8      0.00   0.0  0
 H06  CONST_29  HN1  N1   C1   C2    180.00   0.0  0
 H06  CONST_30  HN2  N2   C1   C2    180.00   0.0  0
 H06  CONST_32  N3   N4   C7   O       0.00   0.0  0
 H06  Var_01    C9   C8   C7   O     151.58  30.0  2
 H06  Var_02    C3   C2   C1   N1     24.51  30.0  2
 H06  Var_03    C4   C5   C6   N3   -179.21  30.0  1
 H06  Var_04    C5   C6   N3   N4   -179.79   0.0  2
 H06  Var_05    C7   N4   N3   C6    177.11  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
 H06  plan-1  C2    0.020
 H06  plan-1  C3    0.020
 H06  plan-1  C4    0.020
 H06  plan-1  C5    0.020
 H06  plan-1  C6    0.020
 H06  plan-1  C13   0.020
 H06  plan-1  C14   0.020
 H06  plan-1  H3    0.020
 H06  plan-1  H4    0.020
 H06  plan-1  H13   0.020
 H06  plan-1  H14   0.020
 H06  plan-1  C1    0.020
 H06  plan-2  N5    0.020
 H06  plan-2  C7    0.020
 H06  plan-2  C8    0.020
 H06  plan-2  C9    0.020
 H06  plan-2  C10   0.020
 H06  plan-2  C11   0.020
 H06  plan-2  C12   0.020
 H06  plan-2  H9    0.020
 H06  plan-2  H10   0.020
 H06  plan-2  H11   0.020
 H06  plan-2  H12   0.020
 H06  plan-3  O     0.020
 H06  plan-3  N3    0.020
 H06  plan-3  N4    0.020
 H06  plan-3  C7    0.020
 H06  plan-3  C8    0.020
 H06  plan-3  HN4   0.020
 H06  plan-4  N1    0.020
 H06  plan-4  C2    0.020
 H06  plan-4  N2    0.020
 H06  plan-4  HN1   0.020
 H06  plan-4  HN2   0.020
 H06  plan-4  HN2A  0.020
 H06  plan-4  C1    0.020
 H06  plan-5  N3    0.020
 H06  plan-5  N4    0.020
 H06  plan-5  C5    0.020
 H06  plan-5  C6    0.020
 H06  plan-5  H6    0.020

