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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
MOO MOO 'MOLYBDATE ION ' non-polymer 5 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MOO
#
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
MOO O4 O O -1.000 0.000 0.000 0.000
MOO MO MO MO 0.000 1.034 0.348 1.323
MOO O1 O O 0.000 0.497 -0.544 2.660
MOO O2 O O 0.000 2.643 -0.112 0.938
MOO O3 O O -1.000 1.151 2.018 1.610
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
MOO O4 n/a MO START
MOO MO O4 O3 .
MOO O1 MO . .
MOO O2 MO . .
MOO O3 MO . 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
MOO O1 MO double 1.865 0.020
MOO O2 MO double 1.865 0.020
MOO O3 MO single 1.865 0.020
MOO MO O4 single 1.865 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
MOO O4 MO O1 90.000 3.000
MOO O4 MO O2 90.000 3.000
MOO O4 MO O3 90.000 3.000
MOO O1 MO O2 90.000 3.000
MOO O1 MO O3 90.000 3.000
MOO O2 MO O3 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
MOO chir_01 MO O4 O1 O2 both
# ------------------------------------------------------
|
