UB8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.44Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.48Å | 1.45Å | |
| C2 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.46Å | 1.45Å | |
| C4 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | O14 | doub | 1.22Å | 1.27Å | |
| C9 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C18 | doub | 1.38Å | 1.35Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C21 | doub | 1.38Å | 1.35Å | Aromatic |
| C17 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H27 | sing | 1.08Å | 1.08Å | |
| C11 | H28 | sing | 1.08Å | 1.08Å | |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H32 | sing | 1.08Å | 1.08Å | |
| C21 | H33 | sing | 1.08Å | 1.08Å | |
| C6 | H25 | sing | 1.08Å | 1.08Å | |
| N7 | H26 | sing | 0.97Å | 1.00Å | |
| O13 | H5 | sing | 0.97Å | 0.95Å | |
| CL16 | C9 | sing | 1.74Å | 1.74Å | |
| CL19 | C12 | sing | 1.74Å | 1.74Å | |
| CL22 | C18 | sing | 1.74Å | 1.74Å | |
| O13 | C8 | sing | 1.35Å | 1.28Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 104.4° | 106.5° |
| C2 | C1 | C4 | 123.0° | 126.8° |
| C1 | C2 | C5 | 110.6° | 106.4° |
| C1 | C2 | C6 | 133.4° | 133.5° |
| C3 | C1 | C4 | 132.2° | 126.8° |
| C1 | C3 | N7 | 109.8° | 109.0° |
| C1 | C3 | C8 | 132.6° | 125.5° |
| C1 | C4 | C9 | 123.6° | 120.2° |
| C1 | C4 | C10 | 120.2° | 120.2° |
| C5 | C2 | C6 | 115.9° | 120.0° |
| C2 | C5 | N7 | 104.7° | 108.0° |
| C2 | C5 | C11 | 125.2° | 119.2° |
| C2 | C6 | C12 | 119.5° | 119.8° |
| C2 | C6 | H25 | 120.3° | 120.1° |
| C3 | N7 | C5 | 110.1° | 110.1° |
| N7 | C3 | C8 | 117.2° | 125.5° |
| C3 | N7 | H26 | 124.9° | 125.0° |
| N7 | C5 | C11 | 130.1° | 132.7° |
| C5 | N7 | H26 | 124.9° | 124.9° |
| C3 | C8 | O14 | 117.3° | 120.0° |
| C3 | C8 | O13 | 119.1° | 120.0° |
| C9 | C4 | C10 | 116.2° | 119.6° |
| C4 | C9 | C15 | 124.7° | 119.9° |
| C4 | C9 | CL16 | 117.2° | 120.1° |
| C4 | C10 | C17 | 119.3° | 119.9° |
| C4 | C10 | H27 | 120.3° | 120.0° |
| C5 | C11 | C18 | 116.2° | 119.8° |
| C5 | C11 | H28 | 121.9° | 120.1° |
| C6 | C12 | C18 | 121.9° | 120.4° |
| C12 | C6 | H25 | 120.2° | 120.1° |
| C6 | C12 | CL19 | 116.6° | 119.8° |
| O14 | C8 | O13 | 122.4° | 120.0° |
| C9 | C15 | C21 | 119.2° | 120.1° |
| C9 | C15 | H31 | 120.4° | 120.0° |
| C15 | C9 | CL16 | 118.1° | 120.1° |
| C10 | C17 | C21 | 121.6° | 120.2° |
| C17 | C10 | H27 | 120.3° | 120.1° |
| C10 | C17 | H32 | 119.2° | 119.9° |
| C11 | C18 | C12 | 121.3° | 120.7° |
| C18 | C11 | H28 | 121.9° | 120.1° |
| C11 | C18 | CL22 | 119.1° | 119.7° |
| C18 | C12 | CL19 | 121.2° | 119.8° |
| C12 | C18 | CL22 | 119.5° | 119.6° |
| C15 | C21 | C17 | 118.8° | 120.3° |
| C21 | C15 | H31 | 120.4° | 119.9° |
| C15 | C21 | H33 | 120.6° | 119.8° |
| C21 | C17 | H32 | 119.2° | 119.9° |
| C17 | C21 | H33 | 120.6° | 119.9° |
| H5 | O13 | C8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 171.7° | 180.0° |
| C1 | C2 | C5 | C6 | 178.3° | 179.5° |
| C2 | C1 | C3 | N7 | 4.6° | 0.0° |
| C1 | C2 | C5 | N7 | 0.4° | 0.0° |
| C2 | C1 | C3 | C8 | 178.1° | 180.0° |
| C2 | C1 | C4 | C9 | 127.3° | 90.0° |
| C2 | C1 | C4 | C10 | 53.6° | 89.9° |
| C1 | C2 | C5 | C11 | 178.1° | 180.0° |
| C1 | C2 | C6 | C12 | 179.2° | 179.9° |
| C1 | C2 | C6 | H25 | 0.8° | 0.0° |
| C3 | C1 | C2 | C5 | 2.6° | 0.0° |
| C3 | C1 | C2 | C6 | 179.5° | 179.3° |
| C1 | C3 | N7 | C8 | 174.6° | 180.0° |
| C1 | C3 | N7 | C5 | 5.2° | 0.1° |
| C3 | C1 | C4 | C9 | 62.3° | 90.0° |
| C3 | C1 | C4 | C10 | 116.7° | 90.1° |
| C1 | C3 | C8 | O14 | 20.7° | 0.0° |
| C1 | C3 | N7 | H26 | 174.8° | 180.0° |
| C1 | C3 | C8 | O13 | 147.2° | 180.0° |
| C4 | C1 | C2 | C5 | 175.3° | 180.0° |
| C4 | C1 | C2 | C6 | 6.9° | 0.7° |
| C4 | C1 | C3 | N7 | 176.3° | 180.0° |
| C4 | C1 | C3 | C8 | 10.2° | 0.0° |
| C1 | C4 | C9 | C10 | 179.1° | 179.9° |
| C1 | C4 | C9 | C15 | 178.7° | 179.4° |
| C1 | C4 | C10 | C17 | 177.7° | 179.9° |
| C1 | C4 | C10 | H27 | 2.4° | 0.3° |
| C1 | C4 | C9 | CL16 | 1.9° | 0.0° |
| C2 | C5 | N7 | C3 | 3.3° | 0.0° |
| C2 | C5 | N7 | C11 | 177.5° | 180.0° |
| C5 | C2 | C6 | C12 | 1.4° | 0.8° |
| C2 | C5 | C11 | C18 | 1.4° | 0.0° |
| C2 | C5 | C11 | H28 | 178.6° | 179.8° |
| C5 | C2 | C6 | H25 | 178.6° | 179.3° |
| C2 | C5 | N7 | H26 | 176.6° | 180.0° |
| C6 | C2 | C5 | N7 | 177.9° | 179.5° |
| C6 | C2 | C5 | C11 | 0.2° | 0.6° |
| C2 | C6 | C12 | H25 | 180.0° | 179.9° |
| C2 | C6 | C12 | C18 | 1.9° | 0.6° |
| C2 | C6 | C12 | CL19 | 176.7° | 180.0° |
| C3 | N7 | C5 | H26 | 180.0° | 179.9° |
| C3 | N7 | C5 | C11 | 179.2° | 180.0° |
| N7 | C3 | C8 | O14 | 166.2° | 180.0° |
| N7 | C3 | C8 | O13 | 26.0° | 0.0° |
| C5 | N7 | C3 | C8 | 179.8° | 180.0° |
| N7 | C5 | C11 | C18 | 178.4° | 180.0° |
| N7 | C5 | C11 | H28 | 1.6° | 0.2° |
| C3 | C8 | O14 | O13 | 167.5° | 180.0° |
| C8 | C3 | N7 | H26 | 0.1° | 0.1° |
| C3 | C8 | O13 | H5 | 167.2° | 180.0° |
| C4 | C9 | C15 | CL16 | 176.8° | 179.4° |
| C9 | C4 | C10 | C17 | 3.2° | 0.0° |
| C4 | C9 | C15 | C21 | 1.8° | 0.8° |
| C9 | C4 | C10 | H27 | 176.8° | 179.8° |
| C4 | C9 | C15 | H31 | 178.2° | 179.7° |
| C10 | C4 | C9 | C15 | 2.2° | 0.5° |
| C4 | C10 | C17 | H27 | 180.0° | 179.7° |
| C4 | C10 | C17 | C21 | 4.0° | 0.2° |
| C4 | C10 | C17 | H32 | 176.0° | 179.7° |
| C10 | C4 | C9 | CL16 | 179.0° | 179.9° |
| C5 | C11 | C18 | H28 | 180.0° | 179.8° |
| C5 | C11 | C18 | C12 | 0.9° | 0.3° |
| C11 | C5 | N7 | H26 | 0.9° | 0.0° |
| C5 | C11 | C18 | CL22 | 175.8° | 179.8° |
| C6 | C12 | C18 | C11 | 0.7° | 0.0° |
| C6 | C12 | C18 | CL19 | 174.5° | 179.4° |
| C6 | C12 | C18 | CL22 | 177.3° | 180.0° |
| O14 | C8 | O13 | H5 | 0.0° | 0.0° |
| C9 | C15 | C21 | H31 | 180.0° | 179.5° |
| C9 | C15 | C21 | C17 | 2.3° | 0.6° |
| C9 | C15 | C21 | H33 | 177.7° | 179.5° |
| C10 | C17 | C21 | C15 | 3.5° | 0.1° |
| C10 | C17 | C21 | H32 | 180.0° | 179.9° |
| C10 | C17 | C21 | H33 | 176.4° | 180.0° |
| C11 | C18 | C12 | CL22 | 176.7° | 180.0° |
| C11 | C18 | C12 | CL19 | 175.2° | 179.5° |
| C12 | C18 | C11 | H28 | 179.1° | 180.0° |
| C18 | C12 | C6 | H25 | 178.1° | 179.6° |
| C15 | C21 | C17 | H33 | 180.0° | 180.0° |
| C15 | C21 | C17 | H32 | 176.5° | 180.0° |
| C21 | C15 | C9 | CL16 | 178.6° | 179.8° |
| C21 | C17 | C10 | H27 | 176.0° | 180.0° |
| C17 | C21 | C15 | H31 | 177.7° | 179.9° |
| H27 | C10 | C17 | H32 | 4.0° | 0.0° |
| H28 | C11 | C18 | CL22 | 4.2° | 0.0° |
| H31 | C15 | C21 | H33 | 2.3° | 0.0° |
| H31 | C15 | C9 | CL16 | 1.4° | 0.3° |
| H32 | C17 | C21 | H33 | 3.5° | 0.0° |
| H25 | C6 | C12 | CL19 | 3.3° | 0.1° |
| CL19 | C12 | C18 | CL22 | 8.1° | 0.5° |
