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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
MOS MOS 'DIOXOTHIOMOLYBDENUM(VI) ION ' non-polymer 5 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MOS
#
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
MOS O2 O O 0.000 0.000 0.000 0.000
MOS MO MO MO 0.000 -1.691 -0.416 0.067
MOS O1 O O 0.000 -2.556 0.470 -1.160
MOS S S SH1 0.000 -2.569 0.143 2.227
MOS H1 H H 0.000 -1.912 -0.531 3.171
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
MOS O2 n/a MO START
MOS MO O2 S .
MOS O1 MO . .
MOS S MO H1 .
MOS H1 S . 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
MOS S MO single 2.350 0.020
MOS O1 MO double 1.865 0.020
MOS MO O2 double 1.865 0.020
MOS H1 S single 1.330 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
MOS O2 MO O1 90.000 3.000
MOS O2 MO S 90.000 3.000
MOS O1 MO S 90.000 3.000
MOS MO S H1 109.500 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
MOS var_1 O2 MO S H1 -59.947 20.000 1
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
MOS chir_01 MO O2 O1 S both
# ------------------------------------------------------
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