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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
ALF ALF 'TETRAFLUOROALUMINATE ION ' non-polymer 5 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALF
#
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
ALF F4 F F 0.000 0.000 0.000 0.000
ALF AL AL AL -1.000 -1.200 0.787 -1.068
ALF F1 F F 0.000 0.113 1.216 -2.188
ALF F2 F F 0.000 -2.512 0.364 0.102
ALF F3 F F 0.000 -2.393 1.581 -2.144
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
ALF F4 n/a AL START
ALF AL F4 F3 .
ALF F1 AL . .
ALF F2 AL . .
ALF F3 AL . 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
ALF F1 AL single 1.800 0.020
ALF F2 AL single 1.800 0.020
ALF F3 AL single 1.800 0.020
ALF AL F4 single 1.800 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
ALF F4 AL F1 90.000 3.000
ALF F4 AL F2 90.000 3.000
ALF F4 AL F3 180.000 3.000
ALF F1 AL F2 180.000 3.000
ALF F1 AL F3 90.000 3.000
ALF F2 AL F3 90.000 3.000
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
ALF chir_01 AL F4 F3 F1 cross2
# ------------------------------------------------------
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