data_comp_carborone_7123083_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   Fe1   Fe1   Fe    5.15364   18.9014   4.34473   
LIG   C1   C1   C     6.2133   20.6097   4.9109   
LIG   C2   C2   C     4.67859   20.9192   4.54091   
LIG   C12   C12   C     4.05213   18.4056   2.65442   
LIG   C13   C13   C     5.56031   18.8685   2.31133   
LIG   B3   B3   B     3.60308   19.9132   5.39489   
LIG   B4   B4   B     4.65788   18.887   6.4317   
LIG   B5   B5   B     6.36026   19.3597   6.04559   
LIG   B6   B6   B     5.52209   22.0752   5.49491   
LIG   B7   B7   B     3.84763   21.6255   5.86274   
LIG   B8   B8   B     3.87321   20.3715   7.10499   
LIG   B9   B9   B     5.56124   20.0083   7.50616   
LIG   B10   B10   B     6.59199   21.0634   6.50269   
LIG   B11   B11   B     5.06141   21.686   7.16737   
LIG   B14   B14   B     6.71039   17.9963   3.2094   
LIG   B15   B15   B     5.74879   16.8346   4.19566   
LIG   B16   B16   B     4.01973   17.1718   3.81492   
LIG   B17   B17   B     4.71687   17.9588   1.11103   
LIG   B18   B18   B     6.41595   17.6619   1.47994   
LIG   B19   B19   B     6.51095   16.3215   2.63184   
LIG   B20   B20   B     4.84023   15.8055   3.01688   
LIG   B21   B21   B     3.74139   16.8374   2.07256   
LIG   B22   B22   B     5.27261   16.2926   1.34872   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   Fe1   C1   SINGLE      
LIG   Fe1   C2   SINGLE      
LIG   Fe1   C12   SINGLE      
LIG   Fe1   C13   SINGLE      
LIG   Fe1   B3   SINGLE      
LIG   Fe1   B4   SINGLE      
LIG   Fe1   B5   SINGLE      
LIG   Fe1   B14   SINGLE      
LIG   Fe1   B15   SINGLE      
LIG   Fe1   B16   SINGLE      
LIG   C1   C2   SINGLE      
LIG   C1   B5   SINGLE      
LIG   C1   B6   SINGLE      
LIG   C1   B10   SINGLE      
LIG   C2   B3   SINGLE      
LIG   C2   B6   SINGLE      
LIG   C2   B7   SINGLE      
LIG   C12   C13   SINGLE      
LIG   C12   B16   SINGLE      
LIG   C12   B17   SINGLE      
LIG   C12   B21   SINGLE      
LIG   C13   B14   SINGLE      
LIG   C13   B17   SINGLE      
LIG   C13   B18   SINGLE      
LIG   B3   B4   SINGLE      
LIG   B3   B7   SINGLE      
LIG   B3   B8   SINGLE      
LIG   B4   B5   SINGLE      
LIG   B4   B8   SINGLE      
LIG   B4   B9   SINGLE      
LIG   B5   B9   SINGLE      
LIG   B5   B10   SINGLE      
LIG   B6   B7   SINGLE      
LIG   B6   B10   SINGLE      
LIG   B6   B11   SINGLE      
LIG   B7   B8   SINGLE      
LIG   B7   B11   SINGLE      
LIG   B8   B9   SINGLE      
LIG   B8   B11   SINGLE      
LIG   B9   B10   SINGLE      
LIG   B9   B11   SINGLE      
LIG   B10   B11   SINGLE      
LIG   B14   B15   SINGLE      
LIG   B14   B18   SINGLE      
LIG   B14   B19   SINGLE      
LIG   B15   B16   SINGLE      
LIG   B15   B19   SINGLE      
LIG   B15   B20   SINGLE      
LIG   B16   B20   SINGLE      
LIG   B16   B21   SINGLE      
LIG   B17   B18   SINGLE      
LIG   B17   B21   SINGLE      
LIG   B17   B22   SINGLE      
LIG   B18   B19   SINGLE      
LIG   B18   B22   SINGLE      
LIG   B19   B20   SINGLE      
LIG   B19   B22   SINGLE      
LIG   B20   B21   SINGLE      
LIG   B20   B22   SINGLE      
LIG   B21   B22   SINGLE      
