# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 14:20:55 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: hydrazinecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(N)=N
#
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
 AGU  AGU  'hydrazinecarboximidamide '  ligand  11  5  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AGU
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
 AGU  C     C  C     0   0.530  -0.1301   0.0343  -0.5016
 AGU  N1    N  N     0  -0.690  -1.4056  -0.0482  -0.4927
 AGU  N2    N  NH2   0  -0.840   0.6693   0.1699  -1.6209
 AGU  N3    N  NH1   0  -0.527   0.6163   0.0263   0.6553
 AGU  N4    N  NH2   0  -0.644  -0.0462   0.1140   1.8719
 AGU  HN1   H  H     0   0.312  -1.7517  -0.1078  -1.4436
 AGU  HN21  H  HNH2  0   0.385   0.2211  -0.0658  -2.4918
 AGU  HN22  H  HNH2  0   0.381   1.5904  -0.2379  -1.5598
 AGU  HN3   H  HNH1  0   0.376   1.4971   0.5193   0.5926
 AGU  HN41  H  HNH2  0   0.364   0.4755  -0.4179   2.5541
 AGU  HN42  H  HNH2  0   0.353  -0.0740   1.0752   2.1911

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
 AGU  C   N1    double  1.278  0.020  1.278
 AGU  C   N2    single  1.382  0.020  1.382
 AGU  C   N3    single  1.377  0.020  1.377
 AGU  N1  HN1   single  0.890  0.020  1.040
 AGU  N2  HN21  single  0.890  0.020  1.040
 AGU  N2  HN22  single  0.890  0.020  1.040
 AGU  N3  N4    single  1.388  0.020  1.388
 AGU  N3  HN3   single  0.890  0.020  1.040
 AGU  N4  HN41  single  0.890  0.020  1.040
 AGU  N4  HN42  single  0.890  0.020  1.040

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
 AGU  N3    C   N2    111.56  3.000
 AGU  N3    C   N1    122.32  3.000
 AGU  N2    C   N1    126.10  3.000
 AGU  HN1   N1  C     109.75  3.000
 AGU  HN22  N2  HN21  111.34  3.000
 AGU  HN22  N2  C     116.06  3.000
 AGU  HN21  N2  C     114.82  3.000
 AGU  HN3   N3  N4    116.06  3.000
 AGU  HN3   N3  C     114.66  3.000
 AGU  N4    N3  C     118.52  3.000
 AGU  HN42  N4  HN41  107.51  3.000
 AGU  HN42  N4  N3    110.43  3.000
 AGU  HN41  N4  N3    108.19  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
 AGU  CONST_01  N4    N3  C   N1    0.00   0.0  0
 AGU  CONST_02  N4    N3  C   N2  180.00   0.0  0
 AGU  CONST_06  HN1   N1  C   N2    0.00   0.0  0
 AGU  Var_01    HN41  N4  N3  C   147.17  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
 AGU  plan-1  C     0.020
 AGU  plan-1  N1    0.020
 AGU  plan-1  N2    0.020
 AGU  plan-1  N3    0.020
 AGU  plan-1  N4    0.020
 AGU  plan-1  HN1   0.020
 AGU  plan-1  HN21  0.020
 AGU  plan-1  HN22  0.020
 AGU  plan-1  HN3   0.020

