data_comp_carborone_4116043_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   Y2   Y1   Y     9.74553   8.1822   0.27829   
LIG   C48   C1   C     5.02384   6.32585   1.52666   
LIG   C47   C2   C     8.12823   4.44806   0.384618   
LIG   B20   B3   B     5.38083   4.76649   1.57654   
LIG   B19   B4   B     6.78857   3.91236   1.08541   
LIG   B18   B5   B     8.82342   5.65788   1.18536   
LIG   B17   B6   B     7.91506   6.96401   1.99323   
LIG   B16   B7   B     6.15513   7.27871   2.17344   
LIG   B15   B8   B     5.45604   5.86854   3.01731   
LIG   B14   B9   B     6.85371   4.55296   2.97962   
LIG   B13   B10   B     8.35055   4.09723   1.95872   
LIG   B12   B11   B     8.44995   5.5332   2.93593   
LIG   B11   B12   B     7.05256   6.3558   3.455   
LIG   C34   C1   C     11.3302   8.00515   -1.52666   
LIG   C33   C2   C     8.22577   9.88294   -0.384618   
LIG   B10   B3   B     10.9732   9.56451   -1.57654   
LIG   B9   B4   B     9.56543   10.4186   -1.08541   
LIG   B8   B5   B     7.53058   8.67312   -1.18536   
LIG   B7   B6   B     8.43894   7.36699   -1.99323   
LIG   B6   B7   B     10.1989   7.05229   -2.17344   
LIG   B5   B8   B     10.898   8.46246   -3.01731   
LIG   B4   B9   B     9.50029   9.77804   -2.97962   
LIG   B3   B10   B     8.00345   10.2338   -1.95872   
LIG   B2   B11   B     7.90405   8.7978   -2.93593   
LIG   B1   B12   B     9.30144   7.9752   -3.455   
LIG   Y1   Y1   Y     6.60847   6.1488   -0.27829   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   Y2   B18   SINGLE      
LIG   Y2   B17   SINGLE      
LIG   Y2   C34   SINGLE      
LIG   Y2   C33   SINGLE      
LIG   Y2   B10   SINGLE      
LIG   Y2   B9   SINGLE      
LIG   Y2   B8   SINGLE      
LIG   Y2   B7   SINGLE      
LIG   Y2   B6   SINGLE      
LIG   C48   B20   SINGLE      
LIG   C48   B16   SINGLE      
LIG   C48   B15   SINGLE      
LIG   C48   Y1   SINGLE      
LIG   C47   B19   SINGLE      
LIG   C47   B18   SINGLE      
LIG   C47   B13   SINGLE      
LIG   C47   Y1   SINGLE      
LIG   B20   B19   SINGLE      
LIG   B20   B15   SINGLE      
LIG   B20   Y1   SINGLE      
LIG   B19   B13   SINGLE      
LIG   B19   Y1   SINGLE      
LIG   B18   B17   SINGLE      
LIG   B18   B13   SINGLE      
LIG   B18   B12   SINGLE      
LIG   B18   Y1   SINGLE      
LIG   B17   B16   SINGLE      
LIG   B17   B12   SINGLE      
LIG   B17   B11   SINGLE      
LIG   B17   Y1   SINGLE      
LIG   B16   B15   SINGLE      
LIG   B16   B11   SINGLE      
LIG   B16   Y1   SINGLE      
LIG   B15   B14   SINGLE      
LIG   B15   B11   SINGLE      
LIG   B14   B13   SINGLE      
LIG   B14   B12   SINGLE      
LIG   B14   B11   SINGLE      
LIG   B13   B12   SINGLE      
LIG   B12   B11   SINGLE      
LIG   C34   B10   SINGLE      
LIG   C34   B6   SINGLE      
LIG   C34   B5   SINGLE      
LIG   C33   B9   SINGLE      
LIG   C33   B8   SINGLE      
LIG   C33   B3   SINGLE      
LIG   B10   B9   SINGLE      
LIG   B10   B5   SINGLE      
LIG   B9   B3   SINGLE      
LIG   B8   B7   SINGLE      
LIG   B8   B3   SINGLE      
LIG   B8   B2   SINGLE      
LIG   B8   Y1   SINGLE      
LIG   B7   B6   SINGLE      
LIG   B7   B2   SINGLE      
LIG   B7   B1   SINGLE      
LIG   B7   Y1   SINGLE      
LIG   B6   B5   SINGLE      
LIG   B6   B1   SINGLE      
LIG   B5   B4   SINGLE      
LIG   B5   B1   SINGLE      
LIG   B4   B3   SINGLE      
LIG   B4   B2   SINGLE      
LIG   B4   B1   SINGLE      
LIG   B3   B2   SINGLE      
LIG   B2   B1   SINGLE      
