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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
CUO CUO 'CU2-O2 CLUSTER ' non-polymer 4 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CUO
#
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
CUO O1 O O2 0.000 0.000 0.681 -0.630
CUO CU2 CU CU 0.000 -1.061 -0.172 0.000
CUO O2 O O2 0.000 0.000 0.682 0.630
CUO CU1 CU CU 0.000 1.061 -0.172 0.000
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
CUO O1 n/a CU2 START
CUO CU2 O1 O2 .
CUO O2 CU2 CU1 .
CUO CU1 O2 . END
CUO CU1 O1 . ADD
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
CUO CU1 O1 single 2.010 0.020
CUO CU1 O2 single 2.010 0.020
CUO CU2 O1 single 2.010 0.020
CUO O2 CU2 single 2.010 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
CUO CU2 O1 CU1 120.000 3.000
CUO O1 CU2 O2 90.000 3.000
CUO CU2 O2 CU1 120.000 3.000
CUO O2 CU1 O1 90.000 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
CUO var_1 O1 CU2 O2 CU1 -62.415 20.000 1
CUO var_2 CU2 O2 CU1 O1 62.415 20.000 1
CUO var_3 O2 CU1 O1 CU2 -62.457 20.000 1
# ------------------------------------------------------
|
