# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 07:16:12 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: [[(2~{E})-2-[1-[3-[(~{E})-~{N}-[[azaniumylidene(azanyl)methyl]amino]-~{C}-methyl-carbonimidoyl]-5-azanyl-phenyl]ethylidene]hydrazinyl]-azanyl-methylidene]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N\NC(N)=[NH2+])/c1cc(N)cc(c1)\C(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
 UYN  UYN  "[[(2E)-2-[1-[3-[(E)-N-[[azaniumylidene(azanyl)methyl]amino]-C-methyl-carbonimidoyl]-5-azanyl-phenyl]ethylidene]hydrazinyl]-azanyl-methylidene]azanium"  ligand  42  21  .  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_UYN
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
 UYN  CAB  C  CR6   0   0.371  45.1962  -36.3001   -9.1991
 UYN  CAC  C  CR16  0  -0.372  45.5788  -36.9158   -8.0091
 UYN  CAD  C  CR6   0   0.076  46.8703  -36.7627   -7.5050
 UYN  CAE  C  CR16  0  -0.392  47.7912  -35.9856   -8.1970
 UYN  CAF  C  CR6   0   0.090  47.4240  -35.3591   -9.3903
 UYN  CAG  C  CR16  0  -0.392  46.1374  -35.5197   -9.8845
 UYN  CAH  C  C     0   0.242  48.4040  -34.5144  -10.1091
 UYN  CAI  C  CH3   0  -0.798  48.2834  -34.2837  -11.5852
 UYN  CAL  C  C     0   0.845  51.2707  -32.7851   -9.1770
 UYN  CAO  C  C     0   0.246  47.2595  -37.4163   -6.2321
 UYN  CAP  C  CH3   0  -0.781  48.7152  -37.5023   -5.8859
 UYN  CAS  C  C     0   0.845  45.4613  -38.9083   -3.6477
 UYN  NAA  N  NH2   0  -0.864  43.9398  -36.4975   -9.7228
 UYN  NAJ  N  N     0  -0.250  49.3377  -34.0243   -9.3897
 UYN  NAK  N  NH1   0  -0.509  50.2914  -33.2629   -9.9629
 UYN  NAM  N  NH2   0  -0.796  51.2507  -33.0477   -7.8862
 UYN  NAN  N  NC2   1  -0.812  52.2290  -32.0563   -9.7223
 UYN  NAQ  N  N     0  -0.252  46.2945  -37.8463   -5.5174
 UYN  NAR  N  NH1   0  -0.508  46.5198  -38.4539   -4.3380
 UYN  NAT  N  NC2   1  -0.798  44.2466  -38.7309   -4.1259
 UYN  NAU  N  NH2   0  -0.813  45.6715  -39.5206   -2.4958
 UYN  HAC  H  HCR6  0   0.268  44.8631  -37.5324   -7.4801
 UYN  HAE  H  HCR6  0   0.260  48.7983  -35.8561   -7.8287
 UYN  HAG  H  HCR6  0   0.265  45.8337  -35.0322  -10.8028
 UYN  HAI  H  HCH3  0   0.278  49.2191  -34.5263  -12.0939
 UYN  HAJ  H  HCH3  0   0.281  47.5134  -34.9000  -12.0376
 UYN  HAK  H  HCH3  0   0.282  48.0495  -33.2395  -11.8050
 UYN  HAQ  H  HCH3  0   0.269  48.9440  -38.2289   -5.1092
 UYN  HAR  H  HCH3  0   0.277  49.3000  -37.7857   -6.7593
 UYN  HAP  H  HCH3  0   0.282  49.0835  -36.5331   -5.5445
 UYN  HAA  H  HNH2  0   0.382  43.2257  -36.7708   -9.0672
 UYN  HAU  H  HNH2  0   0.382  43.6134  -35.7979  -10.3699
 UYN  HAS  H  HNH1  0   0.443  50.2925  -33.0391  -10.9516
 UYN  HAM  H  HNH2  0   0.438  51.9733  -32.7094   -7.2728
 UYN  HAV  H  HNH2  0   0.442  50.4992  -33.5951   -7.4977
 UYN  HAN  H  HNC2  0   0.440  52.9887  -31.6976   -9.1666
 UYN  HAT  H  HNH1  0   0.433  47.4473  -38.5767   -3.9500
 UYN  HAW  H  HNC2  0   0.438  43.4371  -39.0726   -3.6351
 UYN  HAZ  H  HNH2  0   0.440  44.9051  -39.8830   -1.9522
 UYN  HA0  H  HNH2  0   0.439  46.6021  -39.6907   -2.1503
 UYN  HAY  H  HNC2  0   0.439  52.2762  -31.9064  -10.7169
 UYN  HAX  H  HNC2  0   0.445  44.1180  -38.2522   -5.0031

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
 UYN  CAI  CAH  single    1.499  0.020  1.499
 UYN  CAH  CAF  single    1.480  0.020  1.480
 UYN  CAH  NAJ  double    1.277  0.020  1.277
 UYN  CAG  CAF  aromatic  1.388  0.020  1.388
 UYN  CAG  CAB  aromatic  1.402  0.020  1.402
 UYN  NAK  NAJ  single    1.348  0.020  1.348
 UYN  NAK  CAL  single    1.344  0.020  1.344
 UYN  NAA  CAB  single    1.375  0.020  1.375
 UYN  NAN  CAL  double    1.322  0.020  1.322
 UYN  CAF  CAE  aromatic  1.397  0.020  1.397
 UYN  CAB  CAC  aromatic  1.393  0.020  1.393
 UYN  CAL  NAM  single    1.317  0.020  1.317
 UYN  CAE  CAD  aromatic  1.390  0.020  1.390
 UYN  CAC  CAD  aromatic  1.395  0.020  1.395
 UYN  CAD  CAO  single    1.483  0.020  1.483
 UYN  CAO  CAP  single    1.499  0.020  1.499
 UYN  CAO  NAQ  double    1.276  0.020  1.276
 UYN  NAQ  NAR  single    1.346  0.020  1.346
 UYN  NAR  CAS  single    1.343  0.020  1.343
 UYN  NAT  CAS  double    1.317  0.020  1.317
 UYN  CAS  NAU  single    1.321  0.020  1.321
 UYN  CAC  HAC  single    0.930  0.020  1.080
 UYN  CAE  HAE  single    0.930  0.020  1.080
 UYN  CAG  HAG  single    0.930  0.020  1.080
 UYN  CAI  HAI  single    0.970  0.020  1.090
 UYN  CAI  HAJ  single    0.970  0.020  1.090
 UYN  CAI  HAK  single    0.970  0.020  1.090
 UYN  CAP  HAQ  single    0.970  0.020  1.090
 UYN  CAP  HAR  single    0.970  0.020  1.090
 UYN  CAP  HAP  single    0.970  0.020  1.090
 UYN  NAA  HAA  single    0.890  0.020  1.040
 UYN  NAA  HAU  single    0.890  0.020  1.040
 UYN  NAK  HAS  single    0.860  0.020  1.020
 UYN  NAM  HAM  single    0.860  0.020  1.020
 UYN  NAM  HAV  single    0.860  0.020  1.020
 UYN  NAN  HAN  single    0.860  0.020  1.020
 UYN  NAR  HAT  single    0.860  0.020  1.020
 UYN  NAT  HAW  single    0.860  0.020  1.020
 UYN  NAU  HAZ  single    0.860  0.020  1.020
 UYN  NAU  HA0  single    0.860  0.020  1.020
 UYN  NAN  HAY  single    0.860  0.020  1.020
 UYN  NAT  HAX  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
 UYN  NAA  CAB  CAG  120.47  3.000
 UYN  NAA  CAB  CAC  120.84  3.000
 UYN  CAG  CAB  CAC  118.63  3.000
 UYN  HAC  CAC  CAD  119.86  3.000
 UYN  HAC  CAC  CAB  119.17  3.000
 UYN  CAD  CAC  CAB  120.96  3.000
 UYN  CAO  CAD  CAE  120.00  3.000
 UYN  CAO  CAD  CAC  120.33  3.000
 UYN  CAE  CAD  CAC  119.67  3.000
 UYN  HAE  CAE  CAF  118.86  3.000
 UYN  HAE  CAE  CAD  121.00  3.000
 UYN  CAF  CAE  CAD  120.14  3.000
 UYN  CAH  CAF  CAG  120.47  3.000
 UYN  CAG  CAF  CAE  119.74  3.000
 UYN  CAH  CAF  CAE  119.79  3.000
 UYN  HAG  CAG  CAF  120.65  3.000
 UYN  HAG  CAG  CAB  118.49  3.000
 UYN  CAF  CAG  CAB  120.86  3.000
 UYN  NAJ  CAH  CAI  123.69  3.000
 UYN  NAJ  CAH  CAF  115.45  3.000
 UYN  CAI  CAH  CAF  120.85  3.000
 UYN  HAK  CAI  HAJ  107.88  3.000
 UYN  HAK  CAI  HAI  107.57  3.000
 UYN  HAJ  CAI  HAI  106.71  3.000
 UYN  HAK  CAI  CAH  111.25  3.000
 UYN  HAJ  CAI  CAH  112.35  3.000
 UYN  HAI  CAI  CAH  110.82  3.000
 UYN  NAN  CAL  NAM  121.68  3.000
 UYN  NAM  CAL  NAK  119.42  3.000
 UYN  NAN  CAL  NAK  118.90  3.000
 UYN  NAQ  CAO  CAP  125.88  3.000
 UYN  NAQ  CAO  CAD  115.53  3.000
 UYN  CAP  CAO  CAD  118.59  3.000
 UYN  HAP  CAP  HAR  107.51  3.000
 UYN  HAP  CAP  HAQ  107.38  3.000
 UYN  HAR  CAP  HAQ  106.62  3.000
 UYN  HAP  CAP  CAO  110.43  3.000
 UYN  HAR  CAP  CAO  110.57  3.000
 UYN  HAQ  CAP  CAO  114.05  3.000
 UYN  NAU  CAS  NAT  121.71  3.000
 UYN  NAU  CAS  NAR  118.65  3.000
 UYN  NAT  CAS  NAR  119.65  3.000
 UYN  HAU  NAA  HAA  112.14  3.000
 UYN  HAU  NAA  CAB  116.16  3.000
 UYN  HAA  NAA  CAB  116.02  3.000
 UYN  NAK  NAJ  CAH  119.64  3.000
 UYN  HAS  NAK  NAJ  122.69  3.000
 UYN  HAS  NAK  CAL  119.42  3.000
 UYN  NAJ  NAK  CAL  117.89  3.000
 UYN  HAV  NAM  HAM  118.89  3.000
 UYN  HAV  NAM  CAL  119.83  3.000
 UYN  HAM  NAM  CAL  121.28  3.000
 UYN  HAY  NAN  HAN  117.16  3.000
 UYN  HAY  NAN  CAL  121.58  3.000
 UYN  HAN  NAN  CAL  121.04  3.000
 UYN  NAR  NAQ  CAO  121.10  3.000
 UYN  HAT  NAR  NAQ  122.95  3.000
 UYN  HAT  NAR  CAS  118.94  3.000
 UYN  NAQ  NAR  CAS  118.11  3.000
 UYN  HAX  NAT  HAW  118.89  3.000
 UYN  HAX  NAT  CAS  119.85  3.000
 UYN  HAW  NAT  CAS  121.26  3.000
 UYN  HA0  NAU  HAZ  117.21  3.000
 UYN  HA0  NAU  CAS  121.62  3.000
 UYN  HAZ  NAU  CAS  121.08  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
 UYN  CONST_01  CAE  CAF  CAG  CAB     0.00   0.0  0
 UYN  CONST_02  CAE  CAD  CAC  CAB     0.00   0.0  0
 UYN  CONST_03  CAF  CAG  CAB  CAC     0.00   0.0  0
 UYN  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 UYN  CONST_05  CAG  CAF  CAE  CAD     0.00   0.0  0
 UYN  CONST_06  CAG  CAB  CAC  CAD     0.00   0.0  0
 UYN  CONST_07  CAH  CAF  CAG  CAB   180.00   0.0  0
 UYN  CONST_08  CAO  CAD  CAC  CAB   180.00   0.0  0
 UYN  CONST_09  CAH  CAF  CAE  CAD   180.00   0.0  0
 UYN  CONST_10  NAA  CAB  CAC  CAD   180.00   0.0  0
 UYN  CONST_11  NAA  CAB  CAG  CAF   180.00   0.0  0
 UYN  CONST_12  CAO  CAD  CAE  CAF   180.00   0.0  0
 UYN  CONST_13  HAG  CAG  CAB  CAC   180.00   0.0  0
 UYN  CONST_14  HAE  CAE  CAD  CAC   180.00   0.0  0
 UYN  CONST_15  HAG  CAG  CAF  CAE   180.00   0.0  0
 UYN  CONST_16  HAC  CAC  CAD  CAE   180.00   0.0  0
 UYN  CONST_17  HAE  CAE  CAF  CAG   180.00   0.0  0
 UYN  CONST_18  HAC  CAC  CAB  CAG   180.00   0.0  0
 UYN  CONST_23  NAN  CAL  NAK  NAJ   180.00   0.0  0
 UYN  CONST_24  NAM  CAL  NAK  NAJ     0.00   0.0  0
 UYN  CONST_25  NAT  CAS  NAR  NAQ     0.00   0.0  0
 UYN  CONST_26  NAU  CAS  NAR  NAQ   180.00   0.0  0
 UYN  CONST_27  HAN  NAN  CAL  NAK   180.00   0.0  0
 UYN  CONST_28  HAY  NAN  CAL  NAK     0.00   0.0  0
 UYN  CONST_29  HAM  NAM  CAL  NAK   180.00   0.0  0
 UYN  CONST_30  HAV  NAM  CAL  NAK     0.00   0.0  0
 UYN  CONST_31  HAS  NAK  CAL  NAM   180.00   0.0  0
 UYN  CONST_32  HAN  NAN  CAL  NAM     0.00   0.0  0
 UYN  CONST_33  HAY  NAN  CAL  NAM   180.00   0.0  0
 UYN  CONST_34  HAS  NAK  CAL  NAN     0.00   0.0  0
 UYN  CONST_35  HAM  NAM  CAL  NAN     0.00   0.0  0
 UYN  CONST_36  HAV  NAM  CAL  NAN   180.00   0.0  0
 UYN  CONST_37  HAW  NAT  CAS  NAR   180.00   0.0  0
 UYN  CONST_38  HAX  NAT  CAS  NAR     0.00   0.0  0
 UYN  CONST_39  HAZ  NAU  CAS  NAR   180.00   0.0  0
 UYN  CONST_40  HA0  NAU  CAS  NAR     0.00   0.0  0
 UYN  CONST_41  HAT  NAR  CAS  NAT   180.00   0.0  0
 UYN  CONST_42  HAZ  NAU  CAS  NAT     0.00   0.0  0
 UYN  CONST_43  HA0  NAU  CAS  NAT   180.00   0.0  0
 UYN  CONST_44  HAT  NAR  CAS  NAU     0.00   0.0  0
 UYN  CONST_45  HAW  NAT  CAS  NAU     0.00   0.0  0
 UYN  CONST_46  HAX  NAT  CAS  NAU   180.00   0.0  0
 UYN  Var_01    CAP  CAO  CAD  CAC   165.83  30.0  2
 UYN  Var_02    NAQ  CAO  CAD  CAC   -14.93  30.0  2
 UYN  Var_03    CAI  CAH  CAF  CAE   155.26  30.0  2
 UYN  Var_04    NAJ  CAH  CAF  CAE   -24.16  30.0  2
 UYN  Var_05    CAP  CAO  CAD  CAE   -14.62  30.0  2
 UYN  Var_06    NAQ  CAO  CAD  CAE   164.62  30.0  2
 UYN  Var_07    CAI  CAH  CAF  CAG   -25.56  30.0  2
 UYN  Var_08    NAJ  CAH  CAF  CAG   155.02  30.0  2
 UYN  Var_09    NAR  NAQ  CAO  CAD  -179.78   0.0  2
 UYN  Var_10    NAK  NAJ  CAH  CAF   178.72   0.0  2
 UYN  Var_11    HAQ  CAP  CAO  CAD  -163.14  30.0  3
 UYN  Var_12    HAR  CAP  CAO  CAD   -43.02  30.0  3
 UYN  Var_13    HAP  CAP  CAO  CAD    75.84  30.0  3
 UYN  Var_14    HAI  CAI  CAH  CAF  -127.13  30.0  3
 UYN  Var_15    HAJ  CAI  CAH  CAF    -7.85  30.0  3
 UYN  Var_16    HAK  CAI  CAH  CAF   113.23  30.0  3
 UYN  Var_17    NAK  NAJ  CAH  CAI    -0.68   0.0  2
 UYN  Var_18    NAR  NAQ  CAO  CAP    -0.60   0.0  2
 UYN  Var_19    CAL  NAK  NAJ  CAH  -178.82  30.0  1
 UYN  Var_20    CAS  NAR  NAQ  CAO  -178.63  30.0  3
 UYN  Var_21    HAS  NAK  NAJ  CAH     1.42  30.0  1
 UYN  Var_22    HAT  NAR  NAQ  CAO     1.75  30.0  3
 UYN  Var_23    HAI  CAI  CAH  NAJ    52.25  30.0  3
 UYN  Var_24    HAJ  CAI  CAH  NAJ   171.53  30.0  3
 UYN  Var_25    HAK  CAI  CAH  NAJ   -67.39  30.0  3
 UYN  Var_26    HAQ  CAP  CAO  NAQ    17.70  30.0  3
 UYN  Var_27    HAR  CAP  CAO  NAQ   137.83  30.0  3
 UYN  Var_28    HAP  CAP  CAO  NAQ  -103.31  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
 UYN  plan-1  CAB  0.020
 UYN  plan-1  CAC  0.020
 UYN  plan-1  CAD  0.020
 UYN  plan-1  CAE  0.020
 UYN  plan-1  CAF  0.020
 UYN  plan-1  CAG  0.020
 UYN  plan-1  CAH  0.020
 UYN  plan-1  CAO  0.020
 UYN  plan-1  NAA  0.020
 UYN  plan-1  HAC  0.020
 UYN  plan-1  HAE  0.020
 UYN  plan-1  HAG  0.020
 UYN  plan-2  CAD  0.020
 UYN  plan-2  CAO  0.020
 UYN  plan-2  CAP  0.020
 UYN  plan-2  NAQ  0.020
 UYN  plan-2  NAR  0.020
 UYN  plan-3  CAB  0.020
 UYN  plan-3  NAA  0.020
 UYN  plan-3  HAA  0.020
 UYN  plan-3  HAU  0.020
 UYN  plan-4  CAL  0.020
 UYN  plan-4  NAJ  0.020
 UYN  plan-4  NAK  0.020
 UYN  plan-4  NAM  0.020
 UYN  plan-4  NAN  0.020
 UYN  plan-4  HAS  0.020
 UYN  plan-4  HAM  0.020
 UYN  plan-4  HAV  0.020
 UYN  plan-4  HAN  0.020
 UYN  plan-4  HAY  0.020
 UYN  plan-5  CAS  0.020
 UYN  plan-5  NAQ  0.020
 UYN  plan-5  NAR  0.020
 UYN  plan-5  NAT  0.020
 UYN  plan-5  NAU  0.020
 UYN  plan-5  HAT  0.020
 UYN  plan-5  HAW  0.020
 UYN  plan-5  HAZ  0.020
 UYN  plan-5  HA0  0.020
 UYN  plan-5  HAX  0.020
 UYN  plan-6  CAF  0.020
 UYN  plan-6  CAH  0.020
 UYN  plan-6  CAI  0.020
 UYN  plan-6  NAJ  0.020
 UYN  plan-6  NAK  0.020

