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
CUN      CUN 'CU(I)-S-MO(IV)(=O)OH CLUSTER        ' non-polymer         6   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CUN
#
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
 CUN           OM1    O    O         0.000      0.000    0.000    0.000
 CUN           MO     MO   MO        4.000     -1.343   -0.872    0.639
 CUN           OM2    O    OH1       0.000     -0.951   -2.842    0.632
 CUN           HO2    H    H         0.000     -1.369   -3.404   -0.025
 CUN           S      S    S2        0.000     -2.719   -1.381   -1.189
 CUN           CU     CU   CU        1.000     -3.142   -3.408   -1.757
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
 CUN      OM1    n/a    MO     START
 CUN      MO     OM1    S      .
 CUN      OM2    MO     HO2    .
 CUN      HO2    OM2    .      .
 CUN      S      MO     CU     .
 CUN      CU     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
 CUN      CU     S         single      2.375    0.020
 CUN      S      MO        single      2.325    0.020
 CUN      OM2    MO        single      2.059    0.020
 CUN      MO     OM1       double      1.865    0.020
 CUN      HO2    OM2       single      0.967    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
 CUN      OM1    MO     OM2     120.000    3.000
 CUN      OM1    MO     S        90.000    3.000
 CUN      OM2    MO     S        90.000    3.000
 CUN      MO     OM2    HO2     120.000    3.000
 CUN      MO     S      CU      121.791    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
 CUN      var_1    HO2    OM2    MO     S          0.000   20.000   1
 CUN      var_2    CU     S      MO     OM1        0.000   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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 CUN      chir_01  MO     S      .      OM1       cross3
                   OM2    .      .      .      .
# ------------------------------------------------------
