# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1277 (Mon Jan 23 04:54:00 2013)
#   - file written: Wed Feb  6 16:37:10 2013
#
#   Ligand name: (~2~H_4_)ammonium
#   Random seed: 3628800
#   SMILES string: [N+]([2H])([2H])([2H])[2H]
#
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
ND4        ND4 '(~2~H_4_)ammonium        ' ligand 5 1 .
2013-02-06 2013-02-06
;
CIF prepared directly in eLBOW
Needed to adjust names (H1->D1) and bond length
;
#
data_comp_ND4
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ND4         N      N   NT    .          0.0000    0.0000    0.0000
ND4         D1     H   D     .          0.9192    0.0000    0.0000
ND4         D2     H   D     .         -0.3064    0.0000    0.8667
ND4         D3     H   D     .         -0.3064    0.7506   -0.4333
ND4         D4     H   D     .         -0.3064   -0.7506   -0.4333
#
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
ND4   N       D1    single        0.980 0.020
ND4   N       D2    single        0.980 0.020
ND4   N       D3    single        0.980 0.020
ND4   N       D4    single        0.980 0.020
#
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
ND4   D4      N       D3          109.47 3.000
ND4   D4      N       D2          109.47 3.000
ND4   D3      N       D2          109.47 3.000
ND4   D4      N       D1          109.47 3.000
ND4   D3      N       D1          109.47 3.000
ND4   D2      N       D1          109.47 3.000
