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
RHD      RHD 'RHODIUM HEXAMINE ION                ' non-polymer        19   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RHD
#
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
 RHD           N6     N    NH2       0.000      0.017    0.043   -0.016
 RHD           HN62   H    H         0.000      0.482   -0.621   -0.616
 RHD           HN63   H    H         0.000      0.049    0.563    0.848
 RHD           RH     RH   RH        3.000     -1.609    0.516   -0.880
 RHD           N5     N    NH2       0.000     -3.295    0.921   -1.658
 RHD           HN53   H    H         0.000     -3.537    0.140   -2.249
 RHD           HN52   H    H         0.000     -3.568    1.826   -1.304
 RHD           N2     N    NH2       0.000     -0.997    2.277   -1.145
 RHD           HN23   H    H         0.000     -1.759    2.888   -0.892
 RHD           HN22   H    H         0.000     -0.047    2.206   -1.478
 RHD           N3     N    NH2       0.000     -0.942   -0.042   -2.555
 RHD           HN33   H    H         0.000     -0.492   -0.932   -2.404
 RHD           HN32   H    H         0.000     -1.189    0.677   -3.218
 RHD           N4     N    NH2       0.000     -2.324    1.009    0.828
 RHD           HN43   H    H         0.000     -2.436    0.156    1.355
 RHD           HN42   H    H         0.000     -2.429    2.013    0.821
 RHD           N1     N    NH2       0.000     -2.243   -1.261   -0.544
 RHD           HN13   H    H         0.000     -2.982   -1.184    0.139
 RHD           HN12   H    H         0.000     -1.697   -1.881   -1.124
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
 RHD      N6     n/a    RH     START
 RHD      HN62   N6     .      .
 RHD      HN63   N6     .      .
 RHD      RH     N6     N1     .
 RHD      N5     RH     HN52   .
 RHD      HN53   N5     .      .
 RHD      HN52   N5     .      .
 RHD      N2     RH     HN22   .
 RHD      HN23   N2     .      .
 RHD      HN22   N2     .      .
 RHD      N3     RH     HN32   .
 RHD      HN33   N3     .      .
 RHD      HN32   N3     .      .
 RHD      N4     RH     HN42   .
 RHD      HN43   N4     .      .
 RHD      HN42   N4     .      .
 RHD      N1     RH     HN12   .
 RHD      HN13   N1     .      .
 RHD      HN12   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
 RHD      N1     RH        single      1.899    0.020
 RHD      N2     RH        single      1.899    0.020
 RHD      N3     RH        single      1.900    0.020
 RHD      N4     RH        single      1.901    0.020
 RHD      N5     RH        single      1.901    0.020
 RHD      RH     N6        single      1.900    0.020
 RHD      HN12   N1        single      1.009    0.020
 RHD      HN13   N1        single      1.008    0.020
 RHD      HN22   N2        single      1.009    0.020
 RHD      HN23   N2        single      1.009    0.020
 RHD      HN32   N3        single      1.009    0.020
 RHD      HN33   N3        single      1.009    0.020
 RHD      HN42   N4        single      1.009    0.020
 RHD      HN43   N4        single      1.009    0.020
 RHD      HN52   N5        single      1.009    0.020
 RHD      HN53   N5        single      1.008    0.020
 RHD      HN62   N6        single      1.009    0.020
 RHD      HN63   N6        single      1.009    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
 RHD      HN62   N6     HN63    106.760    3.000
 RHD      HN62   N6     RH      106.689    3.000
 RHD      HN63   N6     RH      106.746    3.000
 RHD      N6     RH     N5      180.000    3.000
 RHD      N6     RH     N2       89.993    3.000
 RHD      N6     RH     N3       90.029    3.000
 RHD      N6     RH     N4       89.996    3.000
 RHD      N6     RH     N1       90.007    3.000
 RHD      N5     RH     N2       89.999    3.000
 RHD      N5     RH     N3       89.984    3.000
 RHD      N2     RH     N3       89.997    3.000
 RHD      N5     RH     N4       89.990    3.000
 RHD      N2     RH     N4       89.994    3.000
 RHD      N3     RH     N4      179.972    3.000
 RHD      N5     RH     N1       90.001    3.000
 RHD      N2     RH     N1      180.000    3.000
 RHD      N3     RH     N1       90.003    3.000
 RHD      N4     RH     N1       90.006    3.000
 RHD      RH     N5     HN53    106.676    3.000
 RHD      RH     N5     HN52    106.697    3.000
 RHD      HN53   N5     HN52    106.672    3.000
 RHD      RH     N2     HN23    106.737    3.000
 RHD      RH     N2     HN22    106.726    3.000
 RHD      HN23   N2     HN22    106.666    3.000
 RHD      RH     N3     HN33    106.677    3.000
 RHD      RH     N3     HN32    106.719    3.000
 RHD      HN33   N3     HN32    106.737    3.000
 RHD      RH     N4     HN43    106.684    3.000
 RHD      RH     N4     HN42    106.683    3.000
 RHD      HN43   N4     HN42    106.691    3.000
 RHD      RH     N1     HN13    106.725    3.000
 RHD      RH     N1     HN12    106.700    3.000
 RHD      HN13   N1     HN12    106.718    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
 RHD      var_1    HN63   N6     RH     N1      -111.197   20.000   3
 RHD      var_2    N6     RH     N5     HN52      87.994   20.000   3
 RHD      var_3    N6     RH     N2     HN22      44.998   20.000   3
 RHD      var_4    N6     RH     N3     HN32    -134.976   20.000   3
 RHD      var_5    N6     RH     N4     HN42     111.222   20.000   3
 RHD      var_6    N6     RH     N1     HN12     -68.813   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
 RHD      chir_01  RH     N6     N5     N2        cross4
                   N4     N1     N3     .      .
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
 RHD      plan-1    N1        0.020
 RHD      plan-1    RH        0.020
 RHD      plan-1    HN12      0.020
 RHD      plan-1    HN13      0.020
 RHD      plan-2    N2        0.020
 RHD      plan-2    RH        0.020
 RHD      plan-2    HN22      0.020
 RHD      plan-2    HN23      0.020
 RHD      plan-3    N3        0.020
 RHD      plan-3    RH        0.020
 RHD      plan-3    HN32      0.020
 RHD      plan-3    HN33      0.020
 RHD      plan-4    N4        0.020
 RHD      plan-4    RH        0.020
 RHD      plan-4    HN42      0.020
 RHD      plan-4    HN43      0.020
 RHD      plan-5    N5        0.020
 RHD      plan-5    RH        0.020
 RHD      plan-5    HN52      0.020
 RHD      plan-5    HN53      0.020
 RHD      plan-6    N6        0.020
 RHD      plan-6    RH        0.020
 RHD      plan-6    HN62      0.020
 RHD      plan-6    HN63      0.020
# ------------------------------------------------------
