data_comp_carborone_4076019_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   Zr1   Zr1   Zr    -2.96699   7.59055   1.76937   
LIG   C2   C2   C     -3.9403   9.18751   0.561379   
LIG   C5   C5   C     -4.23799   5.74957   1.83414   
LIG   B3   B3   B     -4.54954   7.91151   -0.19546   
LIG   B4   B4   B     -4.67811   6.32104   0.377283   
LIG   B6   B6   B     -4.88383   6.51305   3.08645   
LIG   B7   B7   B     -5.06482   8.25772   3.10463   
LIG   B8   B8   B     -4.64152   9.5307   1.97051   
LIG   B9   B9   B     -5.53956   9.24043   0.443194   
LIG   B10   B10   B     -6.19825   7.53052   0.675019   
LIG   B11   B11   B     -5.82934   5.89319   1.68186   
LIG   B12   B12   B     -6.45441   7.24932   2.56371   
LIG   B13   B13   B     -6.25166   8.85491   1.95005   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   Zr1   C2   SINGLE      
LIG   Zr1   C5   SINGLE      
LIG   Zr1   B3   SINGLE      
LIG   Zr1   B4   SINGLE      
LIG   Zr1   B6   SINGLE      
LIG   Zr1   B7   SINGLE      
LIG   Zr1   B8   SINGLE      
LIG   C2   B3   SINGLE      
LIG   C2   B8   SINGLE      
LIG   C2   B9   SINGLE      
LIG   C5   B4   SINGLE      
LIG   C5   B6   SINGLE      
LIG   C5   B11   SINGLE      
LIG   B3   B4   SINGLE      
LIG   B3   B9   SINGLE      
LIG   B3   B10   SINGLE      
LIG   B4   B10   SINGLE      
LIG   B4   B11   SINGLE      
LIG   B6   B7   SINGLE      
LIG   B6   B11   SINGLE      
LIG   B6   B12   SINGLE      
LIG   B7   B8   SINGLE      
LIG   B7   B12   SINGLE      
LIG   B7   B13   SINGLE      
LIG   B8   B9   SINGLE      
LIG   B8   B13   SINGLE      
LIG   B9   B10   SINGLE      
LIG   B9   B13   SINGLE      
LIG   B10   B11   SINGLE      
LIG   B10   B12   SINGLE      
LIG   B10   B13   SINGLE      
LIG   B11   B12   SINGLE      
LIG   B12   B13   SINGLE      
