# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 22:43:11 2022
#   Inital geometry file: a 17 line input string
#   Ligand name: ammonium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH4+]
#
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
 NH4  NH4  'ammonium                 '  ligand  5  1  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NH4
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
 NH4  N    N  N  1  -0.908  11.0923  19.1502  34.7021
 NH4  HN1  H  H  0   0.477  12.1078  19.0828  34.6675
 NH4  HN2  H  H  0   0.477  10.7823  19.1157  35.6714
 NH4  HN3  H  H  0   0.477  10.7976  20.0290  34.2801
 NH4  HN4  H  H  0   0.477  10.6838  18.3727  34.1865

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
 NH4  N  HN1  single  0.890  0.020  1.040
 NH4  N  HN2  single  0.890  0.020  1.040
 NH4  N  HN3  single  0.890  0.020  1.040
 NH4  N  HN4  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
 NH4  HN4  N  HN3  109.45  3.000
 NH4  HN4  N  HN2  109.51  3.000
 NH4  HN3  N  HN2  109.61  3.000
 NH4  HN4  N  HN1  109.40  3.000
 NH4  HN3  N  HN1  109.37  3.000
 NH4  HN2  N  HN1  109.49  3.000

