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
TCN      TCN 'TETRACYANONICKELATE ION             ' non-polymer         9   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCN
#
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
 TCN           N4     N    NS        0.000      0.000    0.000    0.000
 TCN           C4     C    CSP       0.000     -1.126    0.000   -0.157
 TCN           NI     NI   NI       -2.000     -3.288    0.000   -0.458
 TCN           C1     C    CSP       0.000     -4.152    1.783    0.461
 TCN           N1     N    NS        0.000     -4.601    2.711    0.939
 TCN           C2     C    CSP       0.000     -4.152   -1.783    0.461
 TCN           N2     N    NS        0.000     -4.601   -2.711    0.939
 TCN           C3     C    CSP       0.000     -3.725    0.000   -2.598
 TCN           N3     N    NS        0.000     -3.952    0.000   -3.712
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
 TCN      N4     n/a    C4     START
 TCN      C4     N4     NI     .
 TCN      NI     C4     C3     .
 TCN      C1     NI     N1     .
 TCN      N1     C1     .      .
 TCN      C2     NI     N2     .
 TCN      N2     C2     .      .
 TCN      C3     NI     N3     .
 TCN      N3     C3     .      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
 TCN      C1     NI        single      1.990    0.020
 TCN      C2     NI        single      1.990    0.020
 TCN      C3     NI        single      1.990    0.020
 TCN      NI     C4        single      1.990    0.020
 TCN      N1     C1        triple      1.158    0.020
 TCN      N2     C2        triple      1.158    0.020
 TCN      N3     C3        triple      1.158    0.020
 TCN      C4     N4        triple      1.158    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
 TCN      N4     C4     NI      180.000    3.000
 TCN      C4     NI     C1       90.000    3.000
 TCN      C4     NI     C2       90.000    3.000
 TCN      C4     NI     C3       90.000    3.000
 TCN      C1     NI     C2       90.000    3.000
 TCN      C1     NI     C3       90.000    3.000
 TCN      C2     NI     C3       90.000    3.000
 TCN      NI     C1     N1      180.000    3.000
 TCN      NI     C2     N2      180.000    3.000
 TCN      NI     C3     N3      180.000    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
 TCN      var_1    N4     C4     NI     C3         0.000   20.000   1
 TCN      var_2    C4     NI     C1     N1        59.997   20.000   1
 TCN      var_3    C4     NI     C2     N2       -59.997   20.000   1
 TCN      var_4    C4     NI     C3     N3       180.000   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
 TCN      chir_01  NI     C4     C1     C2        both
# ------------------------------------------------------
