# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 02:33:34 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [azanyl-[(3-carboxyphenyl)amino]methylidene]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])Nc1cccc(c1)C(O)=O
#
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
 9XQ  9XQ  '[azanyl-[(3-carboxyphenyl)amino]methylidene]azanium'  ligand  22  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9XQ
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
 9XQ  CG    C  CR6    0  -0.096  -1.5616  -0.1505  -0.1537
 9XQ  CD1   C  CR16   0  -0.321  -0.2388   0.1933  -0.4141
 9XQ  CE1   C  CR6    0   0.281   0.7741  -0.7442  -0.2613
 9XQ  CZ    C  CR16   0  -0.273   0.4810  -2.0451   0.1288
 9XQ  CE2   C  CR16   0  -0.244  -0.8392  -2.3979   0.3639
 9XQ  CD2   C  CR16   0  -0.287  -1.8503  -1.4562   0.2320
 9XQ  NH1   N  NH2    0  -0.812   4.0563   0.8007  -0.2644
 9XQ  NH2   N  NC2    1  -0.798   2.2907   1.1770   1.1497
 9XQ  C     C  C      0   0.407  -2.6688   0.8889  -0.3068
 9XQ  O     O  O      0  -0.588  -2.3144   2.0258  -0.6704
 9XQ  NE3   N  NH1    0  -0.716   2.1210  -0.3929  -0.5384
 9XQ  CE4   C  C      0   0.797   2.8193   0.5328   0.1229
 9XQ  HD1   H  HCR6   0   0.271  -0.0055   1.1974  -0.7448
 9XQ  HZ    H  HCR6   0   0.273   1.2767  -2.7697   0.2449
 9XQ  HE2   H  HCR6   0   0.262  -1.0770  -3.4111   0.6603
 9XQ  HD2   H  HCR6   0   0.253  -2.8760  -1.7378   0.4279
 9XQ  HH12  H  HNH2   0   0.435   4.6239   1.4721   0.2243
 9XQ  HH11  H  HNH2   0   0.436   4.4596   0.3581  -1.0730
 9XQ  HH21  H  HNC2   0   0.442   1.3852   0.9363   1.5181
 9XQ  HE3   H  HNH1   0   0.432   2.6186  -0.9471  -1.2197
 9XQ  OXT   O  OC    -1  -0.589  -3.8253   0.5066  -0.0525
 9XQ  HH22  H  HNC2   0   0.436   2.8074   1.8945   1.6299

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
 9XQ  NH2  CE4   double    1.322  0.020  1.322
 9XQ  CE4  NE3   single    1.335  0.020  1.335
 9XQ  CE4  NH1   single    1.324  0.020  1.324
 9XQ  O    C     deloc     1.245  0.020  1.245
 9XQ  NE3  CE1   single    1.419  0.020  1.419
 9XQ  CD1  CE1   aromatic  1.389  0.020  1.389
 9XQ  CD1  CG    aromatic  1.391  0.020  1.391
 9XQ  C    CG    single    1.526  0.020  1.526
 9XQ  CE1  CZ    aromatic  1.389  0.020  1.389
 9XQ  CG   CD2   aromatic  1.392  0.020  1.392
 9XQ  CZ   CE2   aromatic  1.387  0.020  1.387
 9XQ  CD2  CE2   aromatic  1.388  0.020  1.388
 9XQ  CD1  HD1   single    0.930  0.020  1.080
 9XQ  CZ   HZ    single    0.930  0.020  1.080
 9XQ  CE2  HE2   single    0.930  0.020  1.080
 9XQ  CD2  HD2   single    0.930  0.020  1.080
 9XQ  NH1  HH12  single    0.860  0.020  1.020
 9XQ  NH1  HH11  single    0.860  0.020  1.020
 9XQ  NH2  HH21  single    0.860  0.020  1.020
 9XQ  NE3  HE3   single    0.860  0.020  1.020
 9XQ  C    OXT   deloc     1.244  0.020  1.244
 9XQ  NH2  HH22  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
 9XQ  C     CG   CD2   121.08  3.000
 9XQ  CD2   CG   CD1   118.74  3.000
 9XQ  C     CG   CD1   120.18  3.000
 9XQ  HD1   CD1  CE1   120.17  3.000
 9XQ  HD1   CD1  CG    119.42  3.000
 9XQ  CE1   CD1  CG    120.41  3.000
 9XQ  NE3   CE1  CZ    119.13  3.000
 9XQ  CZ    CE1  CD1   120.61  3.000
 9XQ  NE3   CE1  CD1   120.24  3.000
 9XQ  HZ    CZ   CE2   120.75  3.000
 9XQ  HZ    CZ   CE1   120.12  3.000
 9XQ  CE2   CZ   CE1   119.12  3.000
 9XQ  HE2   CE2  CD2   120.08  3.000
 9XQ  HE2   CE2  CZ    119.60  3.000
 9XQ  CD2   CE2  CZ    120.32  3.000
 9XQ  HD2   CD2  CE2   119.80  3.000
 9XQ  HD2   CD2  CG    119.42  3.000
 9XQ  CE2   CD2  CG    120.78  3.000
 9XQ  HH11  NH1  HH12  117.26  3.000
 9XQ  HH11  NH1  CE4   121.38  3.000
 9XQ  HH12  NH1  CE4   121.35  3.000
 9XQ  HH22  NH2  HH21  117.24  3.000
 9XQ  HH22  NH2  CE4   120.84  3.000
 9XQ  HH21  NH2  CE4   121.81  3.000
 9XQ  OXT   C    O     127.22  3.000
 9XQ  OXT   C    CG    116.39  3.000
 9XQ  O     C    CG    116.39  3.000
 9XQ  HE3   NE3  CE4   117.21  3.000
 9XQ  HE3   NE3  CE1   117.63  3.000
 9XQ  CE4   NE3  CE1   124.85  3.000
 9XQ  NE3   CE4  NH2   120.89  3.000
 9XQ  NE3   CE4  NH1   118.97  3.000
 9XQ  NH2   CE4  NH1   120.14  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
 9XQ  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 9XQ  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 9XQ  CONST_03  CE2   CZ   CE1  CD1    0.00   0.0  0
 9XQ  CONST_04  CE2   CD2  CG   CD1    0.00   0.0  0
 9XQ  CONST_05  CD2   CG   CD1  CE1    0.00   0.0  0
 9XQ  CONST_06  CD2   CE2  CZ   CE1    0.00   0.0  0
 9XQ  CONST_07  NE3   CE1  CD1  CG   180.00   0.0  0
 9XQ  CONST_08  C     CG   CD1  CE1  180.00   0.0  0
 9XQ  CONST_09  NE3   CE1  CZ   CE2  180.00   0.0  0
 9XQ  CONST_10  C     CG   CD2  CE2  180.00   0.0  0
 9XQ  CONST_11  HE2   CE2  CD2  CG   180.00   0.0  0
 9XQ  CONST_12  HZ    CZ   CE1  CD1  180.00   0.0  0
 9XQ  CONST_13  HD2   CD2  CG   CD1  180.00   0.0  0
 9XQ  CONST_14  HD1   CD1  CE1  CZ   180.00   0.0  0
 9XQ  CONST_18  NH2   CE4  NE3  CE1    0.00   0.0  0
 9XQ  CONST_19  NH1   CE4  NE3  CE1  180.00   0.0  0
 9XQ  CONST_20  HH21  NH2  CE4  NH1  180.00   0.0  0
 9XQ  CONST_21  HH22  NH2  CE4  NH1    0.00   0.0  0
 9XQ  CONST_22  HH12  NH1  CE4  NH2    0.00   0.0  0
 9XQ  CONST_23  HH11  NH1  CE4  NH2  180.00   0.0  0
 9XQ  Var_01    O     C    CG   CD1    0.08  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
 9XQ  plan-1  CG    0.020
 9XQ  plan-1  CD1   0.020
 9XQ  plan-1  CE1   0.020
 9XQ  plan-1  CZ    0.020
 9XQ  plan-1  CE2   0.020
 9XQ  plan-1  CD2   0.020
 9XQ  plan-1  C     0.020
 9XQ  plan-1  NE3   0.020
 9XQ  plan-1  HD1   0.020
 9XQ  plan-1  HZ    0.020
 9XQ  plan-1  HE2   0.020
 9XQ  plan-1  HD2   0.020
 9XQ  plan-2  CE1   0.020
 9XQ  plan-2  NH1   0.020
 9XQ  plan-2  NH2   0.020
 9XQ  plan-2  NE3   0.020
 9XQ  plan-2  CE4   0.020
 9XQ  plan-2  HH12  0.020
 9XQ  plan-2  HH11  0.020
 9XQ  plan-2  HH21  0.020
 9XQ  plan-2  HE3   0.020
 9XQ  plan-2  HH22  0.020
 9XQ  plan-3  CG    0.020
 9XQ  plan-3  C     0.020
 9XQ  plan-3  O     0.020
 9XQ  plan-3  OXT   0.020

