# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 03:54:08 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: [[(2~{E})-2-[[4-[(~{E})-[[azaniumylidene(azanyl)methyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]-azanyl-methylidene]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])N\N=C\c1ccc(cc1)\C=N\NC(N)=[NH2+]
#
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
 UYQ  UYQ  "[[(2E)-2-[[4-[(E)-[[azaniumylidene(azanyl)methyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]-azanyl-methylidene]azanium"  ligand  34  18  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UYQ
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
 UYQ  N1   N  NH2   0  -0.796  45.0985  -33.5594  -12.9487
 UYQ  C7   C  C     0   0.853  45.4823  -38.6208   -3.5624
 UYQ  C8   C  CR16  0  -0.282  48.7770  -37.7385   -8.3740
 UYQ  N2   N  NH1   0  -0.504  47.1815  -34.5111  -13.1318
 UYQ  C9   C  CR16  0  -0.282  48.8667  -37.1352   -9.6183
 UYQ  C1   C  C1    0  -0.045  47.9437  -35.7582  -11.4267
 UYQ  C5   C  CR6   0   0.050  47.6281  -37.5933   -7.6012
 UYQ  C6   C  C1    0  -0.046  47.5763  -38.2382   -6.2947
 UYQ  N3   N  N     0  -0.209  47.0032  -35.0574  -11.9162
 UYQ  C4   C  CR16  0  -0.262  46.5640  -36.8315   -8.0997
 UYQ  C3   C  CR16  0  -0.262  46.6531  -36.2323   -9.3361
 UYQ  C2   C  CR6   0   0.050  47.8091  -36.3767  -10.1131
 UYQ  N4   N  N     0  -0.209  46.5529  -38.1218   -5.5501
 UYQ  N    N  NC2   1  -0.810  46.3685  -33.2127  -14.8397
 UYQ  C    C  C     0   0.853  46.1992  -33.7518  -13.6459
 UYQ  N5   N  NH1   0  -0.504  46.5631  -38.7337   -4.3526
 UYQ  N6   N  NC2   1  -0.796  44.4422  -37.9285   -3.9795
 UYQ  N7   N  NH2   0  -0.810  45.4942  -39.2083   -2.3794
 UYQ  H4   H  HNH2  0   0.443  44.9987  -33.9760  -12.0368
 UYQ  H5   H  HNH2  0   0.439  44.3393  -33.0068  -13.3108
 UYQ  H14  H  HCR6  0   0.268  49.6076  -38.3257   -8.0017
 UYQ  H6   H  HNH1  0   0.437  48.0407  -34.6570  -13.6528
 UYQ  H15  H  HCR6  0   0.268  49.7672  -37.2550  -10.2084
 UYQ  H7   H  H     0   0.270  48.8809  -35.9255  -11.9607
 UYQ  H10  H  H     0   0.269  48.4506  -38.8176   -5.9915
 UYQ  H9   H  HCR6  0   0.269  45.6645  -36.7114   -7.5106
 UYQ  H8   H  HCR6  0   0.269  45.8221  -35.6466   -9.7063
 UYQ  H1   H  HNC2  0   0.441  45.6557  -32.6341  -15.2543
 UYQ  H11  H  HNH1  0   0.437  47.3639  -39.2764   -4.0427
 UYQ  H2   H  HNC2  0   0.439  43.6259  -37.8151   -3.4014
 UYQ  H13  H  HNH2  0   0.441  44.6886  -39.1747   -1.7763
 UYQ  H12  H  HNH2  0   0.440  46.2794  -39.7575   -2.0686
 UYQ  H    H  HNC2  0   0.439  47.2006  -33.3778  -15.3822
 UYQ  H3   H  HNC2  0   0.443  44.4623  -37.4790   -4.8809

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
 UYQ  N   C    double    1.321  0.020  1.321
 UYQ  C   N2   single    1.344  0.020  1.344
 UYQ  C   N1   single    1.317  0.020  1.317
 UYQ  N2  N3   single    1.345  0.020  1.345
 UYQ  N3  C1   double    1.271  0.020  1.271
 UYQ  C1  C2   single    1.458  0.020  1.458
 UYQ  C2  C9   aromatic  1.392  0.020  1.392
 UYQ  C2  C3   aromatic  1.400  0.020  1.400
 UYQ  C9  C8   aromatic  1.386  0.020  1.386
 UYQ  C3  C4   aromatic  1.377  0.020  1.377
 UYQ  C8  C5   aromatic  1.392  0.020  1.392
 UYQ  C4  C5   aromatic  1.400  0.020  1.400
 UYQ  C5  C6   single    1.458  0.020  1.458
 UYQ  C6  N4   double    1.271  0.020  1.271
 UYQ  N4  N5   single    1.345  0.020  1.345
 UYQ  N5  C7   single    1.344  0.020  1.344
 UYQ  N6  C7   double    1.317  0.020  1.317
 UYQ  C7  N7   single    1.321  0.020  1.321
 UYQ  N1  H4   single    0.860  0.020  1.020
 UYQ  N1  H5   single    0.860  0.020  1.020
 UYQ  C8  H14  single    0.930  0.020  1.080
 UYQ  N2  H6   single    0.860  0.020  1.020
 UYQ  C9  H15  single    0.930  0.020  1.080
 UYQ  C1  H7   single    0.930  0.020  1.080
 UYQ  C6  H10  single    0.930  0.020  1.080
 UYQ  C4  H9   single    0.930  0.020  1.080
 UYQ  C3  H8   single    0.930  0.020  1.080
 UYQ  N   H1   single    0.860  0.020  1.020
 UYQ  N5  H11  single    0.860  0.020  1.020
 UYQ  N6  H2   single    0.860  0.020  1.020
 UYQ  N7  H13  single    0.860  0.020  1.020
 UYQ  N7  H12  single    0.860  0.020  1.020
 UYQ  N   H    single    0.860  0.020  1.020
 UYQ  N6  H3   single    0.860  0.020  1.020

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
 UYQ  H5   N1  H4   118.55  3.000
 UYQ  H5   N1  C    121.35  3.000
 UYQ  H4   N1  C    120.10  3.000
 UYQ  N7   C7  N6   121.64  3.000
 UYQ  N7   C7  N5   118.82  3.000
 UYQ  N6   C7  N5   119.54  3.000
 UYQ  H14  C8  C5   119.90  3.000
 UYQ  H14  C8  C9   119.67  3.000
 UYQ  C5   C8  C9   120.43  3.000
 UYQ  H6   N2  C    120.23  3.000
 UYQ  H6   N2  N3   121.18  3.000
 UYQ  C    N2  N3   118.59  3.000
 UYQ  H15  C9  C2   119.87  3.000
 UYQ  H15  C9  C8   119.66  3.000
 UYQ  C2   C9  C8   120.47  3.000
 UYQ  H7   C1  C2   117.06  3.000
 UYQ  H7   C1  N3   122.11  3.000
 UYQ  C2   C1  N3   120.83  3.000
 UYQ  C4   C5  C6   122.18  3.000
 UYQ  C6   C5  C8   118.73  3.000
 UYQ  C4   C5  C8   119.09  3.000
 UYQ  H10  C6  N4   122.06  3.000
 UYQ  H10  C6  C5   117.08  3.000
 UYQ  N4   C6  C5   120.87  3.000
 UYQ  C1   N3  N2   118.30  3.000
 UYQ  H9   C4  C3   119.63  3.000
 UYQ  H9   C4  C5   119.89  3.000
 UYQ  C3   C4  C5   120.48  3.000
 UYQ  H8   C3  C2   120.00  3.000
 UYQ  H8   C3  C4   119.55  3.000
 UYQ  C2   C3  C4   120.45  3.000
 UYQ  C3   C2  C1   122.16  3.000
 UYQ  C3   C2  C9   119.08  3.000
 UYQ  C1   C2  C9   118.75  3.000
 UYQ  N5   N4  C6   118.28  3.000
 UYQ  H    N   H1   117.21  3.000
 UYQ  H    N   C    121.73  3.000
 UYQ  H1   N   C    121.05  3.000
 UYQ  N    C   N2   118.87  3.000
 UYQ  N2   C   N1   119.40  3.000
 UYQ  N    C   N1   121.73  3.000
 UYQ  H11  N5  N4   121.38  3.000
 UYQ  H11  N5  C7   119.97  3.000
 UYQ  N4   N5  C7   118.64  3.000
 UYQ  H3   N6  H2   118.67  3.000
 UYQ  H3   N6  C7   120.14  3.000
 UYQ  H2   N6  C7   121.17  3.000
 UYQ  H12  N7  H13  117.20  3.000
 UYQ  H12  N7  C7   121.73  3.000
 UYQ  H13  N7  C7   120.95  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
 UYQ  CONST_01  C3   C2  C9  C8     0.00   0.0  0
 UYQ  CONST_02  C3   C4  C5  C8     0.00   0.0  0
 UYQ  CONST_03  C4   C3  C2  C9     0.00   0.0  0
 UYQ  CONST_04  C4   C5  C8  C9     0.00   0.0  0
 UYQ  CONST_05  C2   C9  C8  C5     0.00   0.0  0
 UYQ  CONST_06  C2   C3  C4  C5     0.00   0.0  0
 UYQ  CONST_07  C1   C2  C9  C8   180.00   0.0  0
 UYQ  CONST_08  C6   C5  C8  C9   180.00   0.0  0
 UYQ  CONST_09  C4   C3  C2  C1   180.00   0.0  0
 UYQ  CONST_10  C3   C4  C5  C6   180.00   0.0  0
 UYQ  CONST_11  H9   C4  C5  C8   180.00   0.0  0
 UYQ  CONST_12  H8   C3  C2  C9   180.00   0.0  0
 UYQ  CONST_13  H15  C9  C8  C5   180.00   0.0  0
 UYQ  CONST_14  H8   C3  C4  C5   180.00   0.0  0
 UYQ  CONST_15  H14  C8  C5  C4   180.00   0.0  0
 UYQ  CONST_16  H15  C9  C2  C3   180.00   0.0  0
 UYQ  CONST_17  H14  C8  C9  C2   180.00   0.0  0
 UYQ  CONST_18  H9   C4  C3  C2   180.00   0.0  0
 UYQ  CONST_19  N3   N2  C   N1     0.00   0.0  0
 UYQ  CONST_20  N    C   N2  N3   180.00   0.0  0
 UYQ  CONST_21  N6   C7  N5  N4     0.00   0.0  0
 UYQ  CONST_22  N7   C7  N5  N4   180.00   0.0  0
 UYQ  CONST_23  H1   N   C   N1     0.00   0.0  0
 UYQ  CONST_24  H    N   C   N1   180.00   0.0  0
 UYQ  CONST_25  H6   N2  C   N1   180.00   0.0  0
 UYQ  CONST_26  H1   N   C   N2   180.00   0.0  0
 UYQ  CONST_27  H    N   C   N2     0.00   0.0  0
 UYQ  CONST_28  H4   N1  C   N2     0.00   0.0  0
 UYQ  CONST_29  H5   N1  C   N2   180.00   0.0  0
 UYQ  CONST_30  H6   N2  C   N      0.00   0.0  0
 UYQ  CONST_31  H4   N1  C   N    180.00   0.0  0
 UYQ  CONST_32  H5   N1  C   N      0.00   0.0  0
 UYQ  CONST_33  H2   N6  C7  N5   180.00   0.0  0
 UYQ  CONST_34  H3   N6  C7  N5     0.00   0.0  0
 UYQ  CONST_35  H13  N7  C7  N5   180.00   0.0  0
 UYQ  CONST_36  H12  N7  C7  N5     0.00   0.0  0
 UYQ  CONST_37  H11  N5  C7  N6   180.00   0.0  0
 UYQ  CONST_38  H13  N7  C7  N6     0.00   0.0  0
 UYQ  CONST_39  H12  N7  C7  N6   180.00   0.0  0
 UYQ  CONST_40  H11  N5  C7  N7     0.00   0.0  0
 UYQ  CONST_41  H2   N6  C7  N7     0.00   0.0  0
 UYQ  CONST_42  H3   N6  C7  N7   180.00   0.0  0
 UYQ  Var_01    N4   C6  C5  C8   179.32  30.0  2
 UYQ  Var_02    N3   C1  C2  C9  -179.98  30.0  2
 UYQ  Var_03    C3   C2  C1  N3     0.03  30.0  2
 UYQ  Var_04    N4   C6  C5  C4    -0.48  30.0  2
 UYQ  Var_05    H10  C6  C5  C8    -0.59  30.0  2
 UYQ  Var_06    H7   C1  C2  C9     0.01  30.0  2
 UYQ  Var_07    H10  C6  C5  C4   179.61  30.0  2
 UYQ  Var_08    H7   C1  C2  C3  -179.98  30.0  2
 UYQ  Var_09    C2   C1  N3  N2  -179.98   0.0  2
 UYQ  Var_10    N5   N4  C6  C5  -179.71   0.0  2
 UYQ  Var_11    C6   N4  N5  C7  -179.68  30.0  1
 UYQ  Var_12    C    N2  N3  C1  -178.97  30.0  2
 UYQ  Var_13    H7   C1  N3  N2     0.03   0.0  2
 UYQ  Var_14    H10  C6  N4  N5     0.20   0.0  2
 UYQ  Var_15    H6   N2  N3  C1     0.45  30.0  2
 UYQ  Var_16    H11  N5  N4  C6     0.03  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
 UYQ  plan-1  C8   0.020
 UYQ  plan-1  C9   0.020
 UYQ  plan-1  C1   0.020
 UYQ  plan-1  C5   0.020
 UYQ  plan-1  C6   0.020
 UYQ  plan-1  C4   0.020
 UYQ  plan-1  C3   0.020
 UYQ  plan-1  C2   0.020
 UYQ  plan-1  H14  0.020
 UYQ  plan-1  H15  0.020
 UYQ  plan-1  H9   0.020
 UYQ  plan-1  H8   0.020
 UYQ  plan-2  C7   0.020
 UYQ  plan-2  N4   0.020
 UYQ  plan-2  N5   0.020
 UYQ  plan-2  N6   0.020
 UYQ  plan-2  N7   0.020
 UYQ  plan-2  H11  0.020
 UYQ  plan-2  H2   0.020
 UYQ  plan-2  H13  0.020
 UYQ  plan-2  H12  0.020
 UYQ  plan-2  H3   0.020
 UYQ  plan-3  N1   0.020
 UYQ  plan-3  N2   0.020
 UYQ  plan-3  N3   0.020
 UYQ  plan-3  N    0.020
 UYQ  plan-3  C    0.020
 UYQ  plan-3  H4   0.020
 UYQ  plan-3  H5   0.020
 UYQ  plan-3  H6   0.020
 UYQ  plan-3  H1   0.020
 UYQ  plan-3  H    0.020
 UYQ  plan-4  N2   0.020
 UYQ  plan-4  C1   0.020
 UYQ  plan-4  N3   0.020
 UYQ  plan-4  C2   0.020
 UYQ  plan-4  H7   0.020
 UYQ  plan-5  C5   0.020
 UYQ  plan-5  C6   0.020
 UYQ  plan-5  N4   0.020
 UYQ  plan-5  N5   0.020
 UYQ  plan-5  H10  0.020

