# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 04:08:38 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: [azanyl-[(2~{E})-2-(1-phenylethylidene)hydrazinyl]methylidene]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(=N/NC(N)=[NH2+])c1ccccc1
#
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
 UYT  UYT  "[azanyl-[(2E)-2-(1-phenylethylidene)hydrazinyl]methylidene]azanium"  ligand  26  13  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UYT
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
 UYT  CAA  C  CH3   0  -0.798  48.2800  -32.2271  -3.0508
 UYT  CAB  C  C     0   0.235  49.4747  -33.1293  -3.1319
 UYT  CAE  C  C     0   0.845  50.5024  -33.5132   0.1654
 UYT  CAH  C  CR6   0   0.050  49.9405  -33.6398  -4.4377
 UYT  CAI  C  CR16  0  -0.276  50.6139  -34.8614  -4.5226
 UYT  CAJ  C  CR16  0  -0.238  51.0716  -35.3303  -5.7426
 UYT  CAK  C  CR16  0  -0.257  50.8729  -34.5845  -6.8987
 UYT  CAL  C  CR16  0  -0.235  50.2086  -33.3691  -6.8245
 UYT  CAM  C  CR16  0  -0.300  49.7393  -32.9024  -5.6046
 UYT  NAC  N  N     0  -0.245  50.1479  -33.5106  -2.1161
 UYT  NAD  N  NH1   0  -0.511  49.7758  -33.0995  -0.8856
 UYT  NAF  N  NC2   1  -0.796  51.5458  -34.2923  -0.0350
 UYT  NAG  N  NH2   0  -0.812  50.1536  -33.1195   1.3780
 UYT  HAB  H  HCH3  0   0.279  47.5430  -32.6214  -2.3471
 UYT  HAC  H  HCH3  0   0.281  48.5588  -31.2273  -2.7097
 UYT  HAA  H  HCH3  0   0.281  47.7777  -32.1253  -4.0073
 UYT  HAI  H  HCR6  0   0.257  50.7631  -35.4544  -3.6301
 UYT  HAJ  H  HCR6  0   0.260  51.5797  -36.2846  -5.7927
 UYT  HAK  H  HCR6  0   0.261  51.2308  -34.9522  -7.8516
 UYT  HAL  H  HCR6  0   0.261  50.0531  -32.7789  -7.7180
 UYT  HAM  H  HCR6  0   0.261  49.2317  -31.9470  -5.5715
 UYT  HAD  H  HNH1  0   0.443  48.9984  -32.4678  -0.7327
 UYT  HAF  H  HNC2  0   0.438  52.0944  -34.6417   0.7330
 UYT  HAG  H  HNH2  0   0.440  50.6601  -33.4332   2.1900
 UYT  HAO  H  HNH2  0   0.439  49.3305  -32.5614   1.5370
 UYT  HAN  H  HNC2  0   0.441  51.7878  -34.5728  -0.9720

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
 UYT  CAK  CAL  aromatic  1.387  0.020  1.387
 UYT  CAK  CAJ  aromatic  1.390  0.020  1.390
 UYT  CAL  CAM  aromatic  1.388  0.020  1.388
 UYT  CAJ  CAI  aromatic  1.385  0.020  1.385
 UYT  CAM  CAH  aromatic  1.395  0.020  1.395
 UYT  CAI  CAH  aromatic  1.397  0.020  1.397
 UYT  CAH  CAB  single    1.477  0.020  1.477
 UYT  CAB  CAA  single    1.499  0.020  1.499
 UYT  CAB  NAC  double    1.277  0.020  1.277
 UYT  NAC  NAD  single    1.350  0.020  1.350
 UYT  NAD  CAE  single    1.343  0.020  1.343
 UYT  NAF  CAE  double    1.317  0.020  1.317
 UYT  CAE  NAG  single    1.322  0.020  1.322
 UYT  CAA  HAB  single    0.970  0.020  1.090
 UYT  CAA  HAC  single    0.970  0.020  1.090
 UYT  CAA  HAA  single    0.970  0.020  1.090
 UYT  CAI  HAI  single    0.930  0.020  1.080
 UYT  CAJ  HAJ  single    0.930  0.020  1.080
 UYT  CAK  HAK  single    0.930  0.020  1.080
 UYT  CAL  HAL  single    0.930  0.020  1.080
 UYT  CAM  HAM  single    0.930  0.020  1.080
 UYT  NAD  HAD  single    0.860  0.020  1.020
 UYT  NAF  HAF  single    0.860  0.020  1.020
 UYT  NAG  HAG  single    0.860  0.020  1.020
 UYT  NAG  HAO  single    0.860  0.020  1.020
 UYT  NAF  HAN  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
 UYT  HAA  CAA  HAC  107.90  3.000
 UYT  HAA  CAA  HAB  106.82  3.000
 UYT  HAC  CAA  HAB  107.53  3.000
 UYT  HAA  CAA  CAB  112.19  3.000
 UYT  HAC  CAA  CAB  111.35  3.000
 UYT  HAB  CAA  CAB  110.81  3.000
 UYT  NAC  CAB  CAH  115.70  3.000
 UYT  NAC  CAB  CAA  123.83  3.000
 UYT  CAH  CAB  CAA  120.46  3.000
 UYT  NAG  CAE  NAF  121.65  3.000
 UYT  NAG  CAE  NAD  118.91  3.000
 UYT  NAF  CAE  NAD  119.44  3.000
 UYT  CAM  CAH  CAI  118.73  3.000
 UYT  CAI  CAH  CAB  120.51  3.000
 UYT  CAM  CAH  CAB  120.74  3.000
 UYT  HAI  CAI  CAJ  119.71  3.000
 UYT  HAI  CAI  CAH  119.69  3.000
 UYT  CAJ  CAI  CAH  120.59  3.000
 UYT  HAJ  CAJ  CAK  120.11  3.000
 UYT  HAJ  CAJ  CAI  119.64  3.000
 UYT  CAK  CAJ  CAI  120.25  3.000
 UYT  HAK  CAK  CAL  120.21  3.000
 UYT  HAK  CAK  CAJ  120.18  3.000
 UYT  CAL  CAK  CAJ  119.61  3.000
 UYT  HAL  CAL  CAM  119.59  3.000
 UYT  HAL  CAL  CAK  120.17  3.000
 UYT  CAM  CAL  CAK  120.23  3.000
 UYT  HAM  CAM  CAL  118.83  3.000
 UYT  HAM  CAM  CAH  120.58  3.000
 UYT  CAL  CAM  CAH  120.58  3.000
 UYT  NAD  NAC  CAB  119.27  3.000
 UYT  HAD  NAD  NAC  122.62  3.000
 UYT  HAD  NAD  CAE  119.27  3.000
 UYT  NAC  NAD  CAE  118.06  3.000
 UYT  HAN  NAF  HAF  118.82  3.000
 UYT  HAN  NAF  CAE  119.76  3.000
 UYT  HAF  NAF  CAE  121.39  3.000
 UYT  HAO  NAG  HAG  117.15  3.000
 UYT  HAO  NAG  CAE  121.71  3.000
 UYT  HAG  NAG  CAE  120.94  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
 UYT  CONST_01  CAK  CAL  CAM  CAH     0.00   0.0  0
 UYT  CONST_02  CAK  CAJ  CAI  CAH     0.00   0.0  0
 UYT  CONST_03  CAL  CAK  CAJ  CAI     0.00   0.0  0
 UYT  CONST_04  CAL  CAM  CAH  CAI     0.00   0.0  0
 UYT  CONST_05  CAM  CAL  CAK  CAJ     0.00   0.0  0
 UYT  CONST_06  CAM  CAH  CAI  CAJ     0.00   0.0  0
 UYT  CONST_07  CAL  CAM  CAH  CAB   180.00   0.0  0
 UYT  CONST_08  CAJ  CAI  CAH  CAB   180.00   0.0  0
 UYT  CONST_09  HAL  CAL  CAM  CAH   180.00   0.0  0
 UYT  CONST_10  HAJ  CAJ  CAI  CAH   180.00   0.0  0
 UYT  CONST_11  HAK  CAK  CAJ  CAI   180.00   0.0  0
 UYT  CONST_12  HAM  CAM  CAH  CAI   180.00   0.0  0
 UYT  CONST_13  HAL  CAL  CAK  CAJ   180.00   0.0  0
 UYT  CONST_14  HAM  CAM  CAL  CAK   180.00   0.0  0
 UYT  CONST_15  HAI  CAI  CAJ  CAK   180.00   0.0  0
 UYT  CONST_16  HAJ  CAJ  CAK  CAL   180.00   0.0  0
 UYT  CONST_17  HAK  CAK  CAL  CAM   180.00   0.0  0
 UYT  CONST_18  HAI  CAI  CAH  CAM   180.00   0.0  0
 UYT  CONST_19  NAF  CAE  NAD  NAC     0.00   0.0  0
 UYT  CONST_20  NAG  CAE  NAD  NAC   180.00   0.0  0
 UYT  CONST_21  HAF  NAF  CAE  NAD   180.00   0.0  0
 UYT  CONST_22  HAN  NAF  CAE  NAD     0.00   0.0  0
 UYT  CONST_23  HAG  NAG  CAE  NAD   180.00   0.0  0
 UYT  CONST_24  HAO  NAG  CAE  NAD     0.00   0.0  0
 UYT  CONST_25  HAD  NAD  CAE  NAF   180.00   0.0  0
 UYT  CONST_26  HAG  NAG  CAE  NAF     0.00   0.0  0
 UYT  CONST_27  HAO  NAG  CAE  NAF   180.00   0.0  0
 UYT  CONST_28  HAD  NAD  CAE  NAG     0.00   0.0  0
 UYT  CONST_29  HAF  NAF  CAE  NAG     0.00   0.0  0
 UYT  CONST_30  HAN  NAF  CAE  NAG   180.00   0.0  0
 UYT  Var_01    CAM  CAH  CAB  CAA    29.16  30.0  2
 UYT  Var_02    CAI  CAH  CAB  CAA  -152.03  30.0  2
 UYT  Var_03    NAC  CAB  CAH  CAI    27.76  30.0  2
 UYT  Var_04    NAC  CAB  CAH  CAM  -151.05  30.0  2
 UYT  Var_05    NAD  NAC  CAB  CAH  -179.23   0.0  2
 UYT  Var_06    HAB  CAA  CAB  CAH   126.31  30.0  3
 UYT  Var_07    HAC  CAA  CAB  CAH  -114.05  30.0  3
 UYT  Var_08    HAA  CAA  CAB  CAH     7.01  30.0  3
 UYT  Var_09    NAD  NAC  CAB  CAA     0.54   0.0  2
 UYT  Var_10    CAE  NAD  NAC  CAB  -179.89  30.0  3
 UYT  Var_11    HAD  NAD  NAC  CAB    -2.32  30.0  3
 UYT  Var_12    HAB  CAA  CAB  NAC   -53.46  30.0  3
 UYT  Var_13    HAC  CAA  CAB  NAC    66.18  30.0  3
 UYT  Var_14    HAA  CAA  CAB  NAC  -172.76  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
 UYT  plan-1  CAB  0.020
 UYT  plan-1  CAH  0.020
 UYT  plan-1  CAI  0.020
 UYT  plan-1  CAJ  0.020
 UYT  plan-1  CAK  0.020
 UYT  plan-1  CAL  0.020
 UYT  plan-1  CAM  0.020
 UYT  plan-1  HAI  0.020
 UYT  plan-1  HAJ  0.020
 UYT  plan-1  HAK  0.020
 UYT  plan-1  HAL  0.020
 UYT  plan-1  HAM  0.020
 UYT  plan-2  CAE  0.020
 UYT  plan-2  NAC  0.020
 UYT  plan-2  NAD  0.020
 UYT  plan-2  NAF  0.020
 UYT  plan-2  NAG  0.020
 UYT  plan-2  HAD  0.020
 UYT  plan-2  HAF  0.020
 UYT  plan-2  HAG  0.020
 UYT  plan-2  HAO  0.020
 UYT  plan-2  HAN  0.020
 UYT  plan-3  CAA  0.020
 UYT  plan-3  CAB  0.020
 UYT  plan-3  CAH  0.020
 UYT  plan-3  NAC  0.020
 UYT  plan-3  NAD  0.020

