# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 03:12:02 2021
#   Inital geometry file: a 31 line input string
#   Ligand name: diaminomethaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 GZ6  GZ6  'diaminomethaniminium     '  ligand  10  4  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GZ6
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
 GZ6  C   C  C     0   0.783  17.5492  33.9026  47.2153
 GZ6  N1  N  NC2   1  -0.794  18.2807  33.6475  46.1402
 GZ6  N2  N  NH2   0  -0.794  17.8513  34.9313  47.9930
 GZ6  N3  N  NH2   0  -0.794  16.5145  33.1296  47.5115
 GZ6  H1  H  HNC2  0   0.433  19.0125  34.2726  45.8479
 GZ6  H2  H  HNH2  0   0.433  17.3027  35.1505  48.8071
 GZ6  H3  H  HNH2  0   0.433  18.6514  35.5110  47.8056
 GZ6  H4  H  HNH2  0   0.433  16.0072  33.2457  48.3722
 GZ6  H5  H  HNH2  0   0.433  16.2783  32.3346  46.9425
 GZ6  H6  H  HNC2  0   0.433  18.0448  32.8940  45.5174

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
 GZ6  N1  C   double  1.325  0.020  1.325
 GZ6  C   N3  single  1.325  0.020  1.325
 GZ6  C   N2  single  1.325  0.020  1.325
 GZ6  N1  H1  single  0.860  0.020  1.020
 GZ6  N2  H2  single  0.860  0.020  1.020
 GZ6  N2  H3  single  0.860  0.020  1.020
 GZ6  N3  H4  single  0.860  0.020  1.020
 GZ6  N3  H5  single  0.860  0.020  1.020
 GZ6  N1  H6  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
 GZ6  N3  C   N2  119.99  3.000
 GZ6  N2  C   N1  120.00  3.000
 GZ6  N3  C   N1  120.01  3.000
 GZ6  H6  N1  H1  117.15  3.000
 GZ6  H6  N1  C   121.14  3.000
 GZ6  H1  N1  C   121.18  3.000
 GZ6  H3  N2  H2  117.33  3.000
 GZ6  H3  N2  C   121.31  3.000
 GZ6  H2  N2  C   121.34  3.000
 GZ6  H5  N3  H4  117.19  3.000
 GZ6  H5  N3  C   121.20  3.000
 GZ6  H4  N3  C   121.19  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
 GZ6  CONST_01  H4  N3  C  N1  180.00  0.0  0
 GZ6  CONST_02  H5  N3  C  N1    0.00  0.0  0
 GZ6  CONST_03  H2  N2  C  N1  180.00  0.0  0
 GZ6  CONST_04  H3  N2  C  N1    0.00  0.0  0
 GZ6  CONST_05  H1  N1  C  N2    0.00  0.0  0
 GZ6  CONST_06  H6  N1  C  N2  180.00  0.0  0

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
 GZ6  plan-1  C   0.020
 GZ6  plan-1  N1  0.020
 GZ6  plan-1  N2  0.020
 GZ6  plan-1  N3  0.020
 GZ6  plan-1  H1  0.020
 GZ6  plan-1  H2  0.020
 GZ6  plan-1  H3  0.020
 GZ6  plan-1  H4  0.020
 GZ6  plan-1  H5  0.020
 GZ6  plan-1  H6  0.020

