data_comp_carborone_7027694_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   C1   C1   C     1.08723   10.7543   7.79019   
LIG   Fe2   Fe2   Fe    2.59558   11.4757   9.006   
LIG   B3   B3   B     1.37387   12.4216   7.66411   
LIG   B4   B4   B     0.70877   11.5281   6.3024   
LIG   B5   B5   B     1.44105   9.90797   6.33482   
LIG   B6   B6   B     2.56299   9.87106   7.72535   
LIG   C7   C7   C     3.0579   12.6061   7.3561   
LIG   B8   B8   B     1.9494   12.7066   6.0052   
LIG   C9   C9   C     2.00538   11.1145   5.27752   
LIG   B10   B10   B     3.15979   10.0938   6.05744   
LIG   B11   B11   B     3.77675   11.0407   7.37411   
LIG   B12   B12   B     3.48675   11.8081   5.83409   
LIG   C1'   C1'   C     2.13863   10.3623   10.7027   
LIG   B3'   B3'   B     3.82042   10.5596   10.4398   
LIG   B4'   B4'   B     3.24489   10.2949   12.0843   
LIG   B5'   B5'   B     1.67059   11.1336   12.1833   
LIG   B6'   B6'   B     1.39963   11.8845   10.6451   
LIG   C7'   C7'   C     4.10818   12.2421   10.1984   
LIG   B8'   B8'   B     4.49224   11.4861   11.7582   
LIG   C9'   C9'   C     3.14636   11.859   12.7723   
LIG   B10'   B10'   B     1.98747   12.8352   11.9564   
LIG   B11'   B11'   B     2.58315   13.0744   10.3515   
LIG   B12'   B12'   B     3.71069   13.0706   11.6988   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   C1   Fe2   SINGLE      
LIG   C1   B3   SINGLE      
LIG   C1   B4   SINGLE      
LIG   C1   B5   SINGLE      
LIG   C1   B6   SINGLE      
LIG   Fe2   B3   SINGLE      
LIG   Fe2   B6   SINGLE      
LIG   Fe2   C7   SINGLE      
LIG   Fe2   B11   SINGLE      
LIG   Fe2   C1'   SINGLE      
LIG   Fe2   B3'   SINGLE      
LIG   Fe2   B6'   SINGLE      
LIG   Fe2   C7'   SINGLE      
LIG   Fe2   B11'   SINGLE      
LIG   B3   B4   SINGLE      
LIG   B3   C7   SINGLE      
LIG   B3   B8   SINGLE      
LIG   B4   B5   SINGLE      
LIG   B4   B8   SINGLE      
LIG   B4   C9   SINGLE      
LIG   B5   B6   SINGLE      
LIG   B5   C9   SINGLE      
LIG   B5   B10   SINGLE      
LIG   B6   B10   SINGLE      
LIG   B6   B11   SINGLE      
LIG   C7   B8   SINGLE      
LIG   C7   B11   SINGLE      
LIG   C7   B12   SINGLE      
LIG   B8   C9   SINGLE      
LIG   B8   B12   SINGLE      
LIG   C9   B10   SINGLE      
LIG   C9   B12   SINGLE      
LIG   B10   B11   SINGLE      
LIG   B10   B12   SINGLE      
LIG   B11   B12   SINGLE      
LIG   C1'   B3'   SINGLE      
LIG   C1'   B4'   SINGLE      
LIG   C1'   B5'   SINGLE      
LIG   C1'   B6'   SINGLE      
LIG   B3'   B4'   SINGLE      
LIG   B3'   C7'   SINGLE      
LIG   B3'   B8'   SINGLE      
LIG   B4'   B5'   SINGLE      
LIG   B4'   B8'   SINGLE      
LIG   B4'   C9'   SINGLE      
LIG   B5'   B6'   SINGLE      
LIG   B5'   C9'   SINGLE      
LIG   B5'   B10'   SINGLE      
LIG   B6'   B10'   SINGLE      
LIG   B6'   B11'   SINGLE      
LIG   C7'   B8'   SINGLE      
LIG   C7'   B11'   SINGLE      
LIG   C7'   B12'   SINGLE      
LIG   B8'   C9'   SINGLE      
LIG   B8'   B12'   SINGLE      
LIG   C9'   B10'   SINGLE      
LIG   C9'   B12'   SINGLE      
LIG   B10'   B11'   SINGLE      
LIG   B10'   B12'   SINGLE      
LIG   B11'   B12'   SINGLE      
