data_comp_carborone_4120336_1
_chem_comp.pdbx_type        HETAIN
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.orig_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
LIG   B8'   B8'   B     0.80498   2.46243   7.92918   
LIG   Fe1   Fe1   Fe    1.53693   2.92472   11.0361   
LIG   C2   C2   C     3.32255   3.76251   11.1037   
LIG   C3   C3   C     1.28223   1.91717   12.7053   
LIG   C4   C4   C     3.66599   2.31396   11.2444   
LIG   B5   B5   B     2.79163   4.38486   12.4306   
LIG   B6   B6   B     1.62697   3.30966   13.3661   
LIG   B7   B7   B     2.54217   1.21381   12.0603   
LIG   B8   B8   B     4.39559   3.51901   12.3705   
LIG   B9   B9   B     2.5359   1.77746   13.7796   
LIG   B10   B10   B     4.02732   1.8714   12.8558   
LIG   B11   B11   B     3.37689   3.33112   13.7664   
LIG   C2'   C2'   C     1.9877   2.4517   9.14122   
LIG   C3'   C3'   C     -0.301772   3.59872   11.0546   
LIG   C4'   C4'   C     1.44237   3.81266   8.84968   
LIG   B5'   B5'   B     0.796681   1.45753   9.45677   
LIG   B6'   B6'   B     -0.562128   2.12432   10.5245   
LIG   B7'   B7'   B     0.312057   4.55019   9.96021   
LIG   B9'   B9'   B     -1.22755   3.58361   9.68217   
LIG   B10'   B10'   B     -0.146997   3.87551   8.33226   
LIG   B11'   B11'   B     -0.70368   2.18411   8.73369   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   B8'   C2'   SINGLE      
LIG   B8'   C4'   SINGLE      
LIG   B8'   B5'   SINGLE      
LIG   B8'   B10'   SINGLE      
LIG   B8'   B11'   SINGLE      
LIG   Fe1   C2   SINGLE      
LIG   Fe1   C3   SINGLE      
LIG   Fe1   C4   SINGLE      
LIG   Fe1   B5   SINGLE      
LIG   Fe1   B6   SINGLE      
LIG   Fe1   B7   SINGLE      
LIG   Fe1   C2'   SINGLE      
LIG   Fe1   C3'   SINGLE      
LIG   Fe1   C4'   SINGLE      
LIG   Fe1   B5'   SINGLE      
LIG   Fe1   B6'   SINGLE      
LIG   Fe1   B7'   SINGLE      
LIG   C2   C4   SINGLE      
LIG   C2   B5   SINGLE      
LIG   C2   B8   SINGLE      
LIG   C3   B6   SINGLE      
LIG   C3   B7   SINGLE      
LIG   C3   B9   SINGLE      
LIG   C4   B7   SINGLE      
LIG   C4   B8   SINGLE      
LIG   C4   B10   SINGLE      
LIG   B5   B6   SINGLE      
LIG   B5   B8   SINGLE      
LIG   B5   B11   SINGLE      
LIG   B6   B9   SINGLE      
LIG   B6   B11   SINGLE      
LIG   B7   B9   SINGLE      
LIG   B7   B10   SINGLE      
LIG   B8   B10   SINGLE      
LIG   B8   B11   SINGLE      
LIG   B9   B10   SINGLE      
LIG   B9   B11   SINGLE      
LIG   B10   B11   SINGLE      
LIG   C2'   C4'   SINGLE      
LIG   C2'   B5'   SINGLE      
LIG   C3'   B6'   SINGLE      
LIG   C3'   B7'   SINGLE      
LIG   C3'   B9'   SINGLE      
LIG   C4'   B7'   SINGLE      
LIG   C4'   B10'   SINGLE      
LIG   B5'   B6'   SINGLE      
LIG   B5'   B11'   SINGLE      
LIG   B6'   B9'   SINGLE      
LIG   B6'   B11'   SINGLE      
LIG   B7'   B9'   SINGLE      
LIG   B7'   B10'   SINGLE      
LIG   B9'   B10'   SINGLE      
LIG   B9'   B11'   SINGLE      
LIG   B10'   B11'   SINGLE      
