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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
MF4 MF4 'TETRAFLUOROMAGNESATE(2-) ' non-polymer 5 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MF4
#
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
MF4 F4 F F 0.000 0.000 0.000 0.000
MF4 MG MG MG -2.000 -1.748 0.000 -0.387
MF4 F1 F F 0.000 -2.147 -1.462 -1.339
MF4 F2 F F 0.000 -2.147 1.462 -1.339
MF4 F3 F F 0.000 -2.696 0.000 1.131
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
MF4 F4 n/a MG START
MF4 MG F4 F3 .
MF4 F1 MG . .
MF4 F2 MG . .
MF4 F3 MG . 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
MF4 F1 MG single 1.985 0.020
MF4 F2 MG single 1.985 0.020
MF4 F3 MG single 1.985 0.020
MF4 MG F4 single 1.985 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
MF4 F4 MG F1 90.000 3.000
MF4 F4 MG F2 90.000 3.000
MF4 F4 MG F3 90.000 3.000
MF4 F1 MG F2 90.000 3.000
MF4 F1 MG F3 90.000 3.000
MF4 F2 MG 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
MF4 chir_01 MG F4 F1 F2 both
# ------------------------------------------------------
|
