data_comp_carborone_1559977_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   Ni1   Ni1   Ni    4.19335   4.05658   12.8487   
LIG   C1   C1   C     6.30311   3.63398   13.1304   
LIG   C2   C2   C     5.59537   4.21119   14.4115   
LIG   B4   B4   B     5.38991   2.36806   12.474   
LIG   B5   B5   B     6.92063   2.08981   13.3907   
LIG   B6   B6   B     7.07493   3.31232   14.6361   
LIG   B7   B7   B     4.13434   3.36067   14.8387   
LIG   B8   B8   B     3.99853   2.08488   13.624   
LIG   B9   B9   B     5.47561   1.09029   13.7301   
LIG   B10   B10   B     6.51234   1.70697   15.0698   
LIG   B11   B11   B     5.68897   3.14853   15.7182   
LIG   B12   B12   B     4.74373   1.74151   15.2213   
LIG   B1'   B1'   B     3.39179   6.47861   10.763   
LIG   B2'   B2'   B     1.64706   6.1382   11.0195   
LIG   B3'   B3'   B     2.60693   6.90091   12.2777   
LIG   B4'   B4'   B     4.18656   6.07505   12.2956   
LIG   B5'   B5'   B     4.22018   4.88214   10.8979   
LIG   B6'   B6'   B     2.63985   5.02225   10.1117   
LIG   C7'   C7'   C     1.64332   5.5008   12.6237   
LIG   C8'   C8'   C     2.98864   5.59059   13.2983   
LIG   B10'   B10'   B     3.02642   3.63102   11.1608   
LIG   B11'   B11'   B     1.54163   4.40458   11.4166   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   Ni1   C1   SINGLE      
LIG   Ni1   C2   SINGLE      
LIG   Ni1   B4   SINGLE      
LIG   Ni1   B7   SINGLE      
LIG   Ni1   B8   SINGLE      
LIG   Ni1   B4'   SINGLE      
LIG   Ni1   B5'   SINGLE      
LIG   Ni1   C8'   SINGLE      
LIG   Ni1   B10'   SINGLE      
LIG   C1   C2   SINGLE      
LIG   C1   B4   SINGLE      
LIG   C1   B5   SINGLE      
LIG   C1   B6   SINGLE      
LIG   C2   B6   SINGLE      
LIG   C2   B7   SINGLE      
LIG   C2   B11   SINGLE      
LIG   B4   B5   SINGLE      
LIG   B4   B8   SINGLE      
LIG   B4   B9   SINGLE      
LIG   B5   B6   SINGLE      
LIG   B5   B9   SINGLE      
LIG   B5   B10   SINGLE      
LIG   B6   B10   SINGLE      
LIG   B6   B11   SINGLE      
LIG   B7   B8   SINGLE      
LIG   B7   B11   SINGLE      
LIG   B7   B12   SINGLE      
LIG   B8   B9   SINGLE      
LIG   B8   B12   SINGLE      
LIG   B9   B10   SINGLE      
LIG   B9   B12   SINGLE      
LIG   B10   B11   SINGLE      
LIG   B10   B12   SINGLE      
LIG   B11   B12   SINGLE      
LIG   B1'   B2'   SINGLE      
LIG   B1'   B3'   SINGLE      
LIG   B1'   B4'   SINGLE      
LIG   B1'   B5'   SINGLE      
LIG   B1'   B6'   SINGLE      
LIG   B2'   B3'   SINGLE      
LIG   B2'   B6'   SINGLE      
LIG   B2'   C7'   SINGLE      
LIG   B2'   B11'   SINGLE      
LIG   B3'   B4'   SINGLE      
LIG   B3'   C7'   SINGLE      
LIG   B3'   C8'   SINGLE      
LIG   B4'   B5'   SINGLE      
LIG   B4'   C8'   SINGLE      
LIG   B5'   B6'   SINGLE      
LIG   B5'   B10'   SINGLE      
LIG   B6'   B10'   SINGLE      
LIG   B6'   B11'   SINGLE      
LIG   C7'   C8'   SINGLE      
LIG   C7'   B11'   SINGLE      
LIG   B10'   B11'   SINGLE      
