data_comp_carborone_7003440_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   B8A   B8A   B     0.104969   1.10738   3.40009   
LIG   Ti4   Ti4   Ti    -3.29304   -0.0174106   3.43354   
LIG   C1A   C1A   C     -2.17028   0.980325   5.05176   
LIG   B2A   B2A   B     -3.00322   2.18024   4.40491   
LIG   B3A   B3A   B     -1.06605   0.106659   4.31563   
LIG   B5A   B5A   B     -1.14921   2.30259   4.77118   
LIG   B6A   B6A   B     -3.08365   2.232   2.62885   
LIG   B7A   B7A   B     -1.06742   0.134893   2.53044   
LIG   B9A   B9A   B     -1.95898   3.3033   3.49131   
LIG   C10A   C10A   C     -2.188   1.11051   1.83937   
LIG   B11A   B11A   B     -0.33672   2.78569   3.29505   
LIG   B12A   B12A   B     -1.65225   2.91431   1.89355   
LIG   B13A   B13A   B     -0.58892   1.71596   1.93225   
LIG   C1B   C1B   C     -5.44614   0.249395   3.36498   
LIG   B2B   B2B   B     -5.27847   -0.399973   4.7897   
LIG   B3B   B3B   B     -5.1844   -0.479967   2.01324   
LIG   B5B   B5B   B     -6.4563   -1.1858   3.39732   
LIG   B6B   B6B   B     -4.07063   -1.68145   4.95114   
LIG   B7B   B7B   B     -3.98748   -1.79439   1.9914   
LIG   B8B   B8B   B     -5.71198   -2.18809   1.92478   
LIG   B9B   B9B   B     -5.79513   -2.12064   4.934   
LIG   C10B   C10B   C     -3.47217   -2.29474   3.49877   
LIG   B11B   B11B   B     -6.11822   -2.98646   3.43879   
LIG   B12B   B12B   B     -4.62002   -3.27507   4.35654   
LIG   B13B   B13B   B     -4.58185   -3.33311   2.60673   
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
LIG   B8A   B3A   SINGLE      
LIG   B8A   B7A   SINGLE      
LIG   B8A   B11A   SINGLE      
LIG   B8A   B13A   SINGLE      
LIG   Ti4   C1A   SINGLE      
LIG   Ti4   B2A   SINGLE      
LIG   Ti4   B3A   SINGLE      
LIG   Ti4   B6A   SINGLE      
LIG   Ti4   B7A   SINGLE      
LIG   Ti4   C10A   SINGLE      
LIG   Ti4   C1B   SINGLE      
LIG   Ti4   B2B   SINGLE      
LIG   Ti4   B3B   SINGLE      
LIG   Ti4   B6B   SINGLE      
LIG   Ti4   B7B   SINGLE      
LIG   Ti4   C10B   SINGLE      
LIG   C1A   B2A   SINGLE      
LIG   C1A   B3A   SINGLE      
LIG   C1A   B5A   SINGLE      
LIG   B2A   B5A   SINGLE      
LIG   B2A   B6A   SINGLE      
LIG   B2A   B9A   SINGLE      
LIG   B3A   B7A   SINGLE      
LIG   B5A   B9A   SINGLE      
LIG   B5A   B11A   SINGLE      
LIG   B6A   B9A   SINGLE      
LIG   B6A   C10A   SINGLE      
LIG   B6A   B12A   SINGLE      
LIG   B7A   C10A   SINGLE      
LIG   B7A   B13A   SINGLE      
LIG   B9A   B11A   SINGLE      
LIG   B9A   B12A   SINGLE      
LIG   C10A   B12A   SINGLE      
LIG   C10A   B13A   SINGLE      
LIG   B11A   B12A   SINGLE      
LIG   B11A   B13A   SINGLE      
LIG   B12A   B13A   SINGLE      
LIG   C1B   B2B   SINGLE      
LIG   C1B   B3B   SINGLE      
LIG   C1B   B5B   SINGLE      
LIG   B2B   B5B   SINGLE      
LIG   B2B   B6B   SINGLE      
LIG   B2B   B9B   SINGLE      
LIG   B3B   B7B   SINGLE      
LIG   B3B   B8B   SINGLE      
LIG   B5B   B8B   SINGLE      
LIG   B5B   B9B   SINGLE      
LIG   B5B   B11B   SINGLE      
LIG   B6B   B9B   SINGLE      
LIG   B6B   C10B   SINGLE      
LIG   B6B   B12B   SINGLE      
LIG   B7B   B8B   SINGLE      
LIG   B7B   C10B   SINGLE      
LIG   B7B   B13B   SINGLE      
LIG   B8B   B11B   SINGLE      
LIG   B8B   B13B   SINGLE      
LIG   B9B   B11B   SINGLE      
LIG   B9B   B12B   SINGLE      
LIG   C10B   B12B   SINGLE      
LIG   C10B   B13B   SINGLE      
LIG   B11B   B12B   SINGLE      
LIG   B11B   B13B   SINGLE      
LIG   B12B   B13B   SINGLE      
