data_RHD
# 
_chem_comp.id                                    RHD 
_chem_comp.name                                  "RHODIUM HEXAMINE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "H18 N6 Rh" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    3 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        205.089 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RHD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        165D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
RHD RH   RH   RH 3 0 N N N -6.700 12.013 36.949 -0.016 -0.002 -0.008 RH   RHD 1  
RHD N1   N1   N  0 1 N N N -5.506 13.363 35.871 -1.305 -0.531 -1.299 N1   RHD 2  
RHD N2   N2   N  0 1 N N N -5.920 10.430 35.816 1.273  0.527  1.283  N2   RHD 3  
RHD N3   N3   N  0 1 N N N -7.886 10.655 38.019 1.347  -0.858 -1.018 N3   RHD 4  
RHD N4   N4   N  0 1 N N N -7.467 13.605 38.082 -1.379 0.855  1.002  N4   RHD 5  
RHD N5   N5   N  0 1 N N N -5.158 11.767 38.356 0.285  1.610  -0.969 N5   RHD 6  
RHD N6   N6   N  0 1 N N N -8.237 12.239 35.542 -0.317 -1.613 0.953  N6   RHD 7  
RHD HN11 1HN1 H  0 0 N N N -5.556 13.390 34.853 ?      ?      ?      HN11 RHD 8  
RHD HN12 2HN1 H  0 0 N N N -5.885 14.133 36.422 -0.911 -1.314 -1.798 HN12 RHD 9  
RHD HN13 3HN1 H  0 0 N N N -4.517 13.224 35.816 -2.100 -0.883 -0.788 HN13 RHD 10 
RHD HN21 1HN2 H  0 0 N N N -6.500 9.774  36.340 ?      ?      ?      HN21 RHD 11 
RHD HN22 2HN2 H  0 0 N N N -4.911 10.289 35.761 1.852  -0.280 1.463  HN22 RHD 12 
RHD HN23 3HN2 H  0 0 N N N -5.969 10.456 34.818 1.864  1.214  0.839  HN23 RHD 13 
RHD HN31 1HN3 H  0 0 N N N -7.046 10.178 38.348 ?      ?      ?      HN31 RHD 14 
RHD HN32 2HN3 H  0 0 N N N -8.466 9.999  38.543 2.127  -0.219 -1.053 HN32 RHD 15 
RHD HN33 3HN3 H  0 0 N N N -8.709 11.119 37.692 1.649  -1.656 -0.479 HN33 RHD 16 
RHD HN41 1HN4 H  0 0 N N N -8.047 12.949 38.606 ?      ?      ?      HN41 RHD 17 
RHD HN42 2HN4 H  0 0 N N N -7.894 14.405 37.615 -0.920 1.533  1.591  HN42 RHD 18 
RHD HN43 3HN4 H  0 0 N N N -6.846 14.222 38.566 -1.942 1.375  0.346  HN43 RHD 19 
RHD HN51 1HN5 H  0 0 N N N -4.761 12.582 38.824 ?      ?      ?      HN51 RHD 20 
RHD HN52 2HN5 H  0 0 N N N -5.738 11.111 38.880 0.305  2.354  -0.288 HN52 RHD 21 
RHD HN53 3HN5 H  0 0 N N N -4.245 11.494 38.053 1.214  1.547  -1.356 HN53 RHD 22 
RHD HN61 1HN6 H  0 0 N N N -8.817 11.583 36.066 ?      ?      ?      HN61 RHD 23 
RHD HN62 2HN6 H  0 0 N N N -8.050 12.075 34.553 0.591  -1.977 1.200  HN62 RHD 24 
RHD HN63 3HN6 H  0 0 N N N -8.586 13.151 35.327 -0.772 -1.356 1.816  HN63 RHD 25 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
RHD RH N1   SING N N 1  
RHD RH N2   SING N N 2  
RHD RH N3   SING N N 3  
RHD RH N4   SING N N 4  
RHD RH N5   SING N N 5  
RHD RH N6   SING N N 6  
RHD N1 HN11 SING N N 7  
RHD N1 HN12 SING N N 8  
RHD N1 HN13 SING N N 9  
RHD N2 HN21 SING N N 10 
RHD N2 HN22 SING N N 11 
RHD N2 HN23 SING N N 12 
RHD N3 HN31 SING N N 13 
RHD N3 HN32 SING N N 14 
RHD N3 HN33 SING N N 15 
RHD N4 HN41 SING N N 16 
RHD N4 HN42 SING N N 17 
RHD N4 HN43 SING N N 18 
RHD N5 HN51 SING N N 19 
RHD N5 HN52 SING N N 20 
RHD N5 HN53 SING N N 21 
RHD N6 HN61 SING N N 22 
RHD N6 HN62 SING N N 23 
RHD N6 HN63 SING N N 24 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
RHD InChI            InChI                1.02b InChI=1/6H3N.Rh/h6*1H3;/q;;;;;;+3/rH18N6Rh/c1-7(2,3,4,5)6/h1-6H3/q+3 
RHD InChIKey         InChI                1.02b JGYYKTIOJIEIKU-QTRIFGRDAZ                                            
RHD SMILES_CANONICAL CACTVS               3.341 N|[Rh+3](|N)(|N)(|N)(|N)|N                                           
RHD SMILES           CACTVS               3.341 N|[Rh+3](|N)(|N)(|N)(|N)|N                                           
RHD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [NH3][Rh+3]([NH3])([NH3])([NH3])([NH3])[NH3]                         
RHD SMILES           "OpenEye OEToolkits" 1.5.0 [NH3][Rh+3]([NH3])([NH3])([NH3])([NH3])[NH3]                         
# 
