data_comp_carborone_4071567_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   B18   B6'   B     5.16874   0.601137   2.44698   
LIG   B17   B7'   B     2.59228   1.25927   3.45137   
LIG   B16   B8'   B     3.59526   1.30278   2.02069   
LIG   B15   B9'   B     3.52611   0.555394   4.763   
LIG   B14   B10'   B     5.08872   0.148844   4.15713   
LIG   B13   B11'   B     4.30449   1.64823   3.63228   
LIG   Na6   Na2'   Na    8.19898   2.86102   -1.89842   
LIG   C61   C1'   C     7.38219   1.03557   -4.21186   
LIG   C59   C2'   C     6.37868   1.09245   -2.91164   
LIG   B12   B3'   B     7.27444   0.390175   -1.57025   
LIG   B11   B4'   B     8.8286   0.0325359   -2.20589   
LIG   B10   B5'   B     8.71286   0.400813   -3.80723   
LIG   B9   B6'   B     6.05226   -0.601137   -2.44698   
LIG   B8   B7'   B     8.62872   -1.25927   -3.45137   
LIG   B7   B8'   B     7.62574   -1.30278   -2.02069   
LIG   B6   B9'   B     7.69489   -0.555394   -4.763   
LIG   B5   B10'   B     6.13228   -0.148844   -4.15713   
LIG   B4   B11'   B     6.91651   -1.64823   -3.63228   
LIG   Na3   Na2'   Na    3.02202   -2.86102   1.89842   
LIG   C34   C1'   C     3.83881   -1.03557   4.21186   
LIG   C32   C2'   C     4.84232   -1.09245   2.91164   
LIG   B3   B3'   B     3.94656   -0.390175   1.57025   
LIG   B2   B4'   B     2.3924   -0.0325359   2.20589   
LIG   B1   B5'   B     2.50814   -0.400813   3.80723   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   B18   B16   SINGLE      
LIG   B18   B14   SINGLE      
LIG   B18   B13   SINGLE      
LIG   B18   C32   SINGLE      
LIG   B18   B3   SINGLE      
LIG   B17   B16   SINGLE      
LIG   B17   B15   SINGLE      
LIG   B17   B13   SINGLE      
LIG   B17   B2   SINGLE      
LIG   B17   B1   SINGLE      
LIG   B16   B13   SINGLE      
LIG   B16   B3   SINGLE      
LIG   B16   B2   SINGLE      
LIG   B15   B14   SINGLE      
LIG   B15   B13   SINGLE      
LIG   B15   C34   SINGLE      
LIG   B15   B1   SINGLE      
LIG   B14   B13   SINGLE      
LIG   B14   C34   SINGLE      
LIG   B14   C32   SINGLE      
LIG   Na6   C61   SINGLE      
LIG   Na6   C59   SINGLE      
LIG   Na6   B12   SINGLE      
LIG   Na6   B11   SINGLE      
LIG   C61   C59   SINGLE      
LIG   C61   B10   SINGLE      
LIG   C61   B6   SINGLE      
LIG   C61   B5   SINGLE      
LIG   C59   B12   SINGLE      
LIG   C59   B9   SINGLE      
LIG   C59   B5   SINGLE      
LIG   B12   B11   SINGLE      
LIG   B12   B9   SINGLE      
LIG   B12   B7   SINGLE      
LIG   B11   B10   SINGLE      
LIG   B11   B8   SINGLE      
LIG   B11   B7   SINGLE      
LIG   B10   B8   SINGLE      
LIG   B10   B6   SINGLE      
LIG   B9   B7   SINGLE      
LIG   B9   B5   SINGLE      
LIG   B9   B4   SINGLE      
LIG   B8   B7   SINGLE      
LIG   B8   B6   SINGLE      
LIG   B8   B4   SINGLE      
LIG   B7   B4   SINGLE      
LIG   B6   B5   SINGLE      
LIG   B6   B4   SINGLE      
LIG   B5   B4   SINGLE      
LIG   Na3   C34   SINGLE      
LIG   Na3   C32   SINGLE      
LIG   Na3   B3   SINGLE      
LIG   Na3   B2   SINGLE      
LIG   C34   C32   SINGLE      
LIG   C34   B1   SINGLE      
LIG   C32   B3   SINGLE      
LIG   B3   B2   SINGLE      
LIG   B2   B1   SINGLE      
