data_comp_carborone_4116045_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   Er2   Er1   Er    -2.4922   8.6898   12.773   
LIG   B20   B12   B     -2.48529   5.08491   14.2106   
LIG   C53   C1   C     -3.83681   9.83729   11.1304   
LIG   C52   C2   C     -1.97614   10.3727   14.3889   
LIG   B19   B3   B     -3.40136   9.93854   14.98   
LIG   B18   B4   B     -4.78963   9.50473   13.9216   
LIG   B17   B5   B     -5.00779   9.45423   12.1744   
LIG   B16   B6   B     -2.88866   11.0363   11.6179   
LIG   B15   B7   B     -2.07924   11.3082   13.089   
LIG   B14   B8   B     -2.922   11.6575   14.6233   
LIG   B13   B9   B     -3.90273   12.0329   13.0113   
LIG   B12   B10   B     -5.44678   10.9812   13.0602   
LIG   B11   B11   B     -4.70031   11.1512   11.5186   
LIG   B10   B12   B     -4.62604   11.1879   14.55   
LIG   Er1   Er1   Er    -4.61913   7.58297   15.9876   
LIG   C28   C1   C     -3.27452   6.43548   17.6303   
LIG   C27   C2   C     -5.13519   5.90003   14.3717   
LIG   B9   B3   B     -3.70997   6.33423   13.7807   
LIG   B8   B4   B     -2.3217   6.76805   14.839   
LIG   B7   B5   B     -2.10354   6.81854   16.5863   
LIG   B6   B6   B     -4.22267   5.23645   17.1428   
LIG   B5   B7   B     -5.03209   4.96456   15.6717   
LIG   B4   B8   B     -4.18934   4.61525   14.1373   
LIG   B3   B9   B     -3.2086   4.2399   15.7493   
LIG   B2   B10   B     -1.66455   5.29155   15.7004   
LIG   B1   B11   B     -2.41102   5.12162   17.242   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   Er2   C53   SINGLE      
LIG   Er2   C52   SINGLE      
LIG   Er2   B19   SINGLE      
LIG   Er2   B18   SINGLE      
LIG   Er2   B17   SINGLE      
LIG   Er2   B16   SINGLE      
LIG   Er2   B15   SINGLE      
LIG   Er2   B9   SINGLE      
LIG   Er2   B8   SINGLE      
LIG   B20   B9   SINGLE      
LIG   B20   B8   SINGLE      
LIG   B20   B4   SINGLE      
LIG   B20   B3   SINGLE      
LIG   B20   B2   SINGLE      
LIG   C53   B17   SINGLE      
LIG   C53   B16   SINGLE      
LIG   C53   B11   SINGLE      
LIG   C52   B19   SINGLE      
LIG   C52   B15   SINGLE      
LIG   C52   B14   SINGLE      
LIG   B19   B18   SINGLE      
LIG   B19   B14   SINGLE      
LIG   B19   B10   SINGLE      
LIG   B19   Er1   SINGLE      
LIG   B18   B17   SINGLE      
LIG   B18   B12   SINGLE      
LIG   B18   B10   SINGLE      
LIG   B18   Er1   SINGLE      
LIG   B17   B12   SINGLE      
LIG   B17   B11   SINGLE      
LIG   B16   B15   SINGLE      
LIG   B16   B13   SINGLE      
LIG   B16   B11   SINGLE      
LIG   B15   B14   SINGLE      
LIG   B15   B13   SINGLE      
LIG   B14   B13   SINGLE      
LIG   B14   B10   SINGLE      
LIG   B13   B12   SINGLE      
LIG   B13   B11   SINGLE      
LIG   B13   B10   SINGLE      
LIG   B12   B11   SINGLE      
LIG   B12   B10   SINGLE      
LIG   Er1   C28   SINGLE      
LIG   Er1   C27   SINGLE      
LIG   Er1   B9   SINGLE      
LIG   Er1   B8   SINGLE      
LIG   Er1   B7   SINGLE      
LIG   Er1   B6   SINGLE      
LIG   Er1   B5   SINGLE      
LIG   C28   B7   SINGLE      
LIG   C28   B6   SINGLE      
LIG   C28   B1   SINGLE      
LIG   C27   B9   SINGLE      
LIG   C27   B5   SINGLE      
LIG   C27   B4   SINGLE      
LIG   B9   B8   SINGLE      
LIG   B9   B4   SINGLE      
LIG   B8   B7   SINGLE      
LIG   B8   B2   SINGLE      
LIG   B7   B2   SINGLE      
LIG   B7   B1   SINGLE      
LIG   B6   B5   SINGLE      
LIG   B6   B3   SINGLE      
LIG   B6   B1   SINGLE      
LIG   B5   B4   SINGLE      
LIG   B5   B3   SINGLE      
LIG   B4   B3   SINGLE      
LIG   B3   B2   SINGLE      
LIG   B3   B1   SINGLE      
LIG   B2   B1   SINGLE      
