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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
NH4 NH4 'AMMONIUM ION ' non-polymer 5 1 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
NH4 HN4 H H 0.000 0.000 0.000 0.000
NH4 N N NT 1.000 -0.581 0.302 -0.782
NH4 HN3 H H 0.000 -1.232 1.041 -0.516
NH4 HN2 H H 0.000 -0.024 0.609 -1.579
NH4 HN1 H H 0.000 -1.055 -0.583 -0.962
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
NH4 HN4 n/a N START
NH4 N HN4 HN1 .
NH4 HN3 N . .
NH4 HN2 N . .
NH4 HN1 N . END
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
NH4 HN1 N single 1.043 0.020
NH4 HN2 N single 1.043 0.020
NH4 HN3 N single 1.043 0.020
NH4 N HN4 single 1.043 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
NH4 HN4 N HN3 109.500 3.000
NH4 HN4 N HN2 109.500 3.000
NH4 HN4 N HN1 109.500 3.000
NH4 HN3 N HN2 109.500 3.000
NH4 HN3 N HN1 109.500 3.000
NH4 HN2 N HN1 109.500 3.000
# ------------------------------------------------------
|
