# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:30:19 2020
#   Inital geometry file: a 15 line input string
#   Ligand name: ammonia
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 NH3  NH3  'ammonia                  '  ligand  4  1  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NH3
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
 NH3  N    N  NH3  0  -1.024   0.0498   0.0321  -0.0218
 NH3  HN1  H  H    0   0.341   0.4807  -0.3755   0.7978
 NH3  HN2  H  H    0   0.342   0.5152  -0.3952  -0.8119
 NH3  HN3  H  H    0   0.341  -0.8960  -0.3267  -0.0375

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
 NH3  N  HN1  single  0.890  0.020  1.040
 NH3  N  HN2  single  0.890  0.020  1.040
 NH3  N  HN3  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
 NH3  HN3  N  HN2  105.55  3.000
 NH3  HN3  N  HN1  105.54  3.000
 NH3  HN2  N  HN1  105.46  3.000

