8BE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C10 | sing | 1.89Å | 1.92Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C5 | sing | 1.43Å | 1.45Å | |
| O2 | C4 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C15 | doub | 1.22Å | 1.25Å | |
| C14 | C15 | sing | 1.47Å | 1.47Å | |
| C14 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | N1 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C10 | C9 | 120.6° | 120.0° |
| BR1 | C10 | C11 | 118.9° | 120.0° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C10 | C9 | C8 | 118.8° | 119.9° |
| C10 | C9 | H6 | 120.6° | 120.0° |
| C10 | C11 | C6 | 120.9° | 120.0° |
| C10 | C11 | H3 | 119.5° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.1° |
| C9 | C8 | H5 | 119.5° | 120.0° |
| C8 | C9 | H6 | 120.6° | 120.1° |
| C11 | C6 | C7 | 119.2° | 120.0° |
| C11 | C6 | C5 | 119.1° | 120.0° |
| C6 | C11 | H3 | 119.6° | 119.9° |
| C8 | C7 | C6 | 119.7° | 120.0° |
| C8 | C7 | H4 | 120.2° | 120.0° |
| C7 | C8 | H5 | 119.6° | 120.0° |
| C7 | C6 | C5 | 121.6° | 120.0° |
| C6 | C7 | H4 | 120.2° | 120.0° |
| C6 | C5 | O2 | 107.0° | 109.5° |
| C6 | C5 | H1 | 110.1° | 109.5° |
| C6 | C5 | H2 | 110.1° | 109.5° |
| C13 | C12 | C4 | 118.9° | 120.2° |
| C12 | C13 | C14 | 121.4° | 120.0° |
| C13 | C12 | H7 | 120.6° | 119.9° |
| C12 | C13 | H8 | 119.3° | 120.0° |
| C12 | C4 | O2 | 120.6° | 119.8° |
| C12 | C4 | C3 | 121.3° | 120.3° |
| C4 | C12 | H7 | 120.6° | 119.9° |
| C5 | O2 | C4 | 117.3° | 117.0° |
| O2 | C5 | H1 | 110.1° | 109.4° |
| O2 | C5 | H2 | 110.1° | 109.5° |
| O2 | C4 | C3 | 118.1° | 119.9° |
| C13 | C14 | C15 | 115.9° | 120.2° |
| C13 | C14 | C2 | 119.2° | 119.7° |
| C14 | C13 | H8 | 119.3° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H11 | 120.1° | 120.0° |
| O3 | C15 | C14 | 118.2° | 120.0° |
| O3 | C15 | N1 | 123.3° | 120.0° |
| C15 | C14 | C2 | 124.9° | 120.2° |
| C14 | C15 | N1 | 118.4° | 120.0° |
| C14 | C2 | C3 | 119.4° | 119.8° |
| C14 | C2 | O1 | 118.6° | 120.1° |
| C3 | C2 | O1 | 122.0° | 120.1° |
| C2 | C3 | H11 | 120.1° | 120.0° |
| C15 | N1 | H9 | 120.0° | 120.0° |
| C15 | N1 | H10 | 120.0° | 120.0° |
| C2 | O1 | C1 | 119.4° | 117.0° |
| O1 | C1 | H12 | 109.5° | 109.4° |
| O1 | C1 | H13 | 109.5° | 109.5° |
| O1 | C1 | H14 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H9 | N1 | H10 | 120.0° | 120.0° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C10 | C9 | C11 | 180.0° | 179.2° |
| BR1 | C10 | C9 | C8 | 180.0° | 180.0° |
| BR1 | C10 | C11 | C6 | 179.5° | 179.8° |
| BR1 | C10 | C11 | H3 | 0.5° | 0.3° |
| BR1 | C10 | C9 | H6 | 0.0° | 0.6° |
| C10 | C9 | C8 | H6 | 180.0° | 179.4° |
| C9 | C10 | C11 | C6 | 0.5° | 0.5° |
| C10 | C9 | C8 | C7 | 0.7° | 0.5° |
| C9 | C10 | C11 | H3 | 179.5° | 179.5° |
| C10 | C9 | C8 | H5 | 179.3° | 179.5° |
| C11 | C10 | C9 | C8 | 0.0° | 0.8° |
| C10 | C11 | C6 | H3 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 1.5° | NaN° |
| C10 | C11 | C6 | C5 | 178.7° | 179.7° |
| C11 | C10 | C9 | H6 | 179.9° | 179.8° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.8° | 0.0° |
| C9 | C8 | C7 | H4 | 178.2° | 180.0° |
| C11 | C6 | C7 | C8 | 2.2° | 0.3° |
| C11 | C6 | C7 | C5 | 177.1° | 179.7° |
| C11 | C6 | C5 | O2 | 45.1° | 89.7° |
| C11 | C6 | C5 | H1 | 74.6° | 30.3° |
| C11 | C6 | C5 | H2 | 164.7° | 150.2° |
| C11 | C6 | C7 | H4 | 177.8° | 179.8° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.3° | 180.0° |
| C7 | C8 | C9 | H6 | 179.3° | 179.9° |
| C7 | C6 | C5 | O2 | 132.1° | 90.0° |
| C7 | C6 | C5 | H1 | 108.3° | 150.0° |
| C7 | C6 | C5 | H2 | 12.4° | 30.1° |
| C7 | C6 | C11 | H3 | 178.4° | 179.9° |
| C6 | C7 | C8 | H5 | 178.3° | 180.0° |
| C6 | C5 | O2 | H1 | 119.6° | 120.0° |
| C6 | C5 | O2 | H2 | 119.6° | 120.0° |
| C6 | C5 | O2 | C4 | 164.7° | 180.0° |
| C6 | C5 | H1 | H2 | 121.1° | 120.0° |
| C5 | C6 | C11 | H3 | 1.3° | 0.2° |
| C5 | C6 | C7 | H4 | 0.7° | 0.1° |
| C13 | C12 | C4 | H7 | 180.0° | 179.9° |
| C13 | C12 | C4 | O2 | 180.0° | 179.7° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C4 | C3 | 0.8° | 0.1° |
| C12 | C13 | C14 | C15 | 178.5° | 179.9° |
| C12 | C13 | C14 | C2 | 0.3° | 0.0° |
| C12 | C4 | O2 | C5 | 159.7° | 0.3° |
| C12 | C4 | O2 | C3 | 179.3° | 179.7° |
| C4 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C4 | C3 | C2 | 1.0° | 0.0° |
| C4 | C12 | C13 | H8 | 179.6° | 180.0° |
| C12 | C4 | C3 | H11 | 179.0° | 180.0° |
| C5 | O2 | C4 | C3 | 21.0° | 180.0° |
| O2 | C5 | H1 | H2 | 121.1° | 120.0° |
| O2 | C4 | C3 | C2 | 179.7° | 179.7° |
| C4 | O2 | C5 | H1 | 45.1° | 59.9° |
| C4 | O2 | C5 | H2 | 75.7° | 60.0° |
| O2 | C4 | C12 | H7 | 0.0° | 0.4° |
| O2 | C4 | C3 | H11 | 0.3° | 0.3° |
| C13 | C14 | C15 | O3 | 6.3° | 180.0° |
| C13 | C14 | C15 | C2 | 178.1° | 179.9° |
| C13 | C14 | C2 | C3 | 0.5° | 0.1° |
| C13 | C14 | C15 | N1 | 177.0° | 0.1° |
| C13 | C14 | C2 | O1 | 178.9° | 180.0° |
| C14 | C13 | C12 | H7 | 179.6° | 179.9° |
| C4 | C3 | C2 | C14 | 0.8° | 0.1° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 179.2° | 179.9° |
| C3 | C4 | C12 | H7 | 179.2° | 180.0° |
| O3 | C15 | C14 | N1 | 176.8° | 180.0° |
| O3 | C15 | C14 | C2 | 171.8° | 0.1° |
| O3 | C15 | N1 | H9 | 0.0° | 180.0° |
| O3 | C15 | N1 | H10 | 180.0° | 0.0° |
| C15 | C14 | C2 | C3 | 178.5° | 180.0° |
| C15 | C14 | C2 | O1 | 3.1° | 0.1° |
| C15 | C14 | C13 | H8 | 1.6° | 0.0° |
| C14 | C15 | N1 | H9 | 176.6° | 0.0° |
| C14 | C15 | N1 | H10 | 3.4° | 180.0° |
| C14 | C2 | C3 | O1 | 178.3° | 179.9° |
| C2 | C14 | C15 | N1 | 5.0° | 180.0° |
| C14 | C2 | O1 | C1 | 166.8° | 180.0° |
| C2 | C14 | C13 | H8 | 179.8° | 179.9° |
| C14 | C2 | C3 | H11 | 179.1° | 180.0° |
| C3 | C2 | O1 | C1 | 11.6° | 0.1° |
| C15 | N1 | H9 | H10 | 180.0° | 180.0° |
| O1 | C2 | C3 | H11 | 0.8° | 0.1° |
| C2 | O1 | C1 | H12 | 180.0° | 60.0° |
| C2 | O1 | C1 | H13 | 60.0° | 180.0° |
| C2 | O1 | C1 | H14 | 60.0° | 59.9° |
| O1 | C1 | H12 | H13 | 120.0° | 120.0° |
| O1 | C1 | H12 | H14 | 120.0° | 120.0° |
| O1 | C1 | H13 | H14 | 120.0° | 120.1° |
| H4 | C7 | C8 | H5 | 1.7° | 0.1° |
| H5 | C8 | C9 | H6 | 0.7° | 0.0° |
| H7 | C12 | C13 | H8 | 0.4° | 0.1° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
