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
NRU      NRU 'RUTHENIUM (III) HEXAAMINE ION       ' non-polymer        19   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NRU
#
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
 NRU           N6     N    NH2       0.000     -0.008   -0.000    0.043
 NRU           HN6    H    H         0.000      0.050   -0.444    0.950
 NRU           HN62   H    H         0.000      0.837    0.253   -0.449
 NRU           RU     RU   RU        3.000     -1.905    0.396   -0.827
 NRU           N3     N    NH2       0.000     -3.815    0.781   -1.680
 NRU           HN32   H    H         0.000     -4.625    0.881   -1.084
 NRU           HN3    H    H         0.000     -3.915    0.864   -2.682
 NRU           N4     N    NH2       0.000     -1.262    2.346   -1.360
 NRU           HN42   H    H         0.000     -0.484    2.771   -0.875
 NRU           HN4    H    H         0.000     -1.733    2.850   -2.098
 NRU           N5     N    NH2       0.000     -1.222   -0.354   -2.689
 NRU           HN52   H    H         0.000     -1.887   -0.669   -3.382
 NRU           HN5    H    H         0.000     -0.232   -0.397   -2.884
 NRU           N2     N    NH2       0.000     -2.598    1.138    1.038
 NRU           HN22   H    H         0.000     -2.020    1.766    1.579
 NRU           HN2    H    H         0.000     -3.506    0.862    1.387
 NRU           N1     N    NH2       0.000     -2.554   -1.552   -0.285
 NRU           HN12   H    H         0.000     -3.058   -2.120   -0.950
 NRU           HN1    H    H         0.000     -2.358   -1.911    0.639
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
 NRU      N6     n/a    RU     START
 NRU      HN6    N6     .      .
 NRU      HN62   N6     .      .
 NRU      RU     N6     N1     .
 NRU      N3     RU     HN3    .
 NRU      HN32   N3     .      .
 NRU      HN3    N3     .      .
 NRU      N4     RU     HN4    .
 NRU      HN42   N4     .      .
 NRU      HN4    N4     .      .
 NRU      N5     RU     HN5    .
 NRU      HN52   N5     .      .
 NRU      HN5    N5     .      .
 NRU      N2     RU     HN2    .
 NRU      HN22   N2     .      .
 NRU      HN2    N2     .      .
 NRU      N1     RU     HN1    .
 NRU      HN12   N1     .      .
 NRU      HN1    N1     .      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
 NRU      N1     RU        single      2.120    0.020
 NRU      HN1    N1        single      1.010    0.020
 NRU      HN12   N1        single      1.010    0.020
 NRU      N4     RU        single      2.120    0.020
 NRU      N5     RU        single      2.120    0.020
 NRU      N2     RU        single      2.120    0.020
 NRU      N3     RU        single      2.121    0.020
 NRU      RU     N6        single      2.120    0.020
 NRU      HN4    N4        single      1.010    0.020
 NRU      HN42   N4        single      1.010    0.020
 NRU      HN5    N5        single      1.010    0.020
 NRU      HN52   N5        single      1.010    0.020
 NRU      HN2    N2        single      1.010    0.020
 NRU      HN22   N2        single      1.010    0.020
 NRU      HN3    N3        single      1.010    0.020
 NRU      HN32   N3        single      1.010    0.020
 NRU      HN6    N6        single      1.010    0.020
 NRU      HN62   N6        single      1.010    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
 NRU      HN6    N6     HN62    120.000    3.000
 NRU      HN6    N6     RU      120.000    3.000
 NRU      HN62   N6     RU      120.000    3.000
 NRU      N6     RU     N3      179.972    3.000
 NRU      N6     RU     N4       90.025    3.000
 NRU      N6     RU     N5       90.009    3.000
 NRU      N6     RU     N2       90.013    3.000
 NRU      N6     RU     N1       90.012    3.000
 NRU      N3     RU     N4       89.968    3.000
 NRU      N3     RU     N5       90.003    3.000
 NRU      N4     RU     N5       89.993    3.000
 NRU      N3     RU     N2       89.974    3.000
 NRU      N4     RU     N2       90.000    3.000
 NRU      N5     RU     N2      180.000    3.000
 NRU      N3     RU     N1       89.995    3.000
 NRU      N4     RU     N1      179.972    3.000
 NRU      N5     RU     N1       90.005    3.000
 NRU      N2     RU     N1       90.002    3.000
 NRU      RU     N3     HN32    120.000    3.000
 NRU      RU     N3     HN3     120.000    3.000
 NRU      HN32   N3     HN3     120.000    3.000
 NRU      RU     N4     HN42    120.000    3.000
 NRU      RU     N4     HN4     120.000    3.000
 NRU      HN42   N4     HN4     120.000    3.000
 NRU      RU     N5     HN52    120.000    3.000
 NRU      RU     N5     HN5     120.000    3.000
 NRU      HN52   N5     HN5     120.000    3.000
 NRU      RU     N2     HN22    120.000    3.000
 NRU      RU     N2     HN2     120.000    3.000
 NRU      HN22   N2     HN2     120.000    3.000
 NRU      RU     N1     HN12    120.000    3.000
 NRU      RU     N1     HN1     120.000    3.000
 NRU      HN12   N1     HN1     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
 NRU      var_1    HN62   N6     RU     N1       134.993   20.000   3
 NRU      var_2    N6     RU     N3     HN3     -157.393   20.000   3
 NRU      var_3    N6     RU     N4     HN4      158.769   20.000   3
 NRU      var_4    N6     RU     N5     HN5      -21.206   20.000   3
 NRU      var_5    N6     RU     N2     HN2     -134.969   20.000   3
 NRU      var_6    N6     RU     N1     HN1       44.992   20.000   3
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
 NRU      chir_01  RU     N6     N3     N4        cross4
                   N2     N1     N5     .      .
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
 NRU      plan-1    N1        0.020
 NRU      plan-1    RU        0.020
 NRU      plan-1    HN1       0.020
 NRU      plan-1    HN12      0.020
 NRU      plan-2    N4        0.020
 NRU      plan-2    RU        0.020
 NRU      plan-2    HN4       0.020
 NRU      plan-2    HN42      0.020
 NRU      plan-3    N5        0.020
 NRU      plan-3    RU        0.020
 NRU      plan-3    HN5       0.020
 NRU      plan-3    HN52      0.020
 NRU      plan-4    N2        0.020
 NRU      plan-4    RU        0.020
 NRU      plan-4    HN2       0.020
 NRU      plan-4    HN22      0.020
 NRU      plan-5    N3        0.020
 NRU      plan-5    RU        0.020
 NRU      plan-5    HN3       0.020
 NRU      plan-5    HN32      0.020
 NRU      plan-6    N6        0.020
 NRU      plan-6    RU        0.020
 NRU      plan-6    HN6       0.020
 NRU      plan-6    HN62      0.020
# ------------------------------------------------------
