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
MAC      MAC 'MERCURY ACETATE ION                 ' non-polymer         8   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAC
#
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
 MAC           O2     O    O        -0.500      0.000    0.000    0.000
 MAC           C1     C    C         0.000      0.000    0.000    0.000
 MAC           C2     C    CH3       0.000      0.000    0.000    0.000
 MAC           H23    H    H         0.000      0.000    0.000    0.000
 MAC           H22    H    H         0.000      0.000    0.000    0.000
 MAC           H21    H    H         0.000      0.000    0.000    0.000
 MAC           O1     O    O2       -0.500      0.000    0.000    0.000
 MAC           HG     HG   HG        1.000      0.000    0.000    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
 MAC      O2     n/a    C1     START
 MAC      C1     O2     O1     .
 MAC      C2     C1     H21    .
 MAC      H23    C2     .      .
 MAC      H22    C2     .      .
 MAC      H21    C2     .      .
 MAC      O1     C1     HG     .
 MAC      HG     O1     .      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
 MAC      HG     O1        single      2.234    0.020
 MAC      O1     C1        deloc       1.454    0.020
 MAC      C1     O2        deloc       1.220    0.020
 MAC      C2     C1        single      1.500    0.020
 MAC      H21    C2        single      1.059    0.020
 MAC      H22    C2        single      1.059    0.020
 MAC      H23    C2        single      1.059    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
 MAC      O2     C1     C2      123.000    3.000
 MAC      O2     C1     O1      119.000    3.000
 MAC      C2     C1     O1      120.000    3.000
 MAC      C1     C2     H23     109.470    3.000
 MAC      C1     C2     H22     109.470    3.000
 MAC      C1     C2     H21     109.470    3.000
 MAC      H23    C2     H22     109.470    3.000
 MAC      H23    C2     H21     109.470    3.000
 MAC      H22    C2     H21     109.470    3.000
 MAC      C1     O1     HG      120.000    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
 MAC      var_1    O2     C1     C2     H21        0.000   20.000   1
 MAC      var_2    O2     C1     O1     HG         0.000   20.000   1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MAC      plan-1    C1        0.020
 MAC      plan-1    O1        0.000
 MAC      plan-1    O2        0.000
 MAC      plan-1    C2        0.000
# ------------------------------------------------------
