8B5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C11 | sing | 1.89Å | 1.91Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| O3 | C6 | sing | 1.43Å | 1.46Å | |
| O3 | C5 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C15 | C1 | sing | 1.47Å | 1.40Å | |
| C15 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.37Å | |
| C3 | C2 | sing | 1.48Å | 1.45Å | |
| N1 | N2 | doub | 1.23Å | 1.41Å | |
| C2 | N2 | sing | 1.35Å | 1.37Å | |
| C2 | O2 | doub | 1.21Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C11 | C10 | 120.0° | 120.0° |
| BR1 | C11 | C12 | 119.1° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C11 | C10 | C9 | 118.4° | 120.0° |
| C11 | C10 | H7 | 120.8° | 120.0° |
| C11 | C12 | C7 | 120.8° | 120.0° |
| C11 | C12 | H8 | 119.6° | 120.0° |
| C10 | C9 | C8 | 121.1° | 120.0° |
| C10 | C9 | H6 | 119.5° | 120.0° |
| C9 | C10 | H7 | 120.8° | 120.0° |
| C12 | C7 | C8 | 118.2° | 120.0° |
| C12 | C7 | C6 | 120.5° | 120.0° |
| C7 | C12 | H8 | 119.6° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C9 | C8 | H5 | 119.6° | 120.1° |
| C8 | C9 | H6 | 119.5° | 120.0° |
| C8 | C7 | C6 | 121.3° | 120.0° |
| C7 | C8 | H5 | 119.7° | 119.9° |
| C7 | C6 | O3 | 111.8° | 109.5° |
| C7 | C6 | H3 | 108.9° | 109.5° |
| C7 | C6 | H4 | 108.9° | 109.5° |
| C14 | C13 | C5 | 120.0° | 120.6° |
| C13 | C14 | C15 | 120.7° | 119.4° |
| C13 | C14 | H2 | 119.6° | 120.3° |
| C14 | C13 | H9 | 120.0° | 119.7° |
| C13 | C5 | O3 | 118.0° | 119.8° |
| C13 | C5 | C4 | 119.8° | 120.5° |
| C5 | C13 | H9 | 120.0° | 119.7° |
| C6 | O3 | C5 | 117.7° | 117.0° |
| O3 | C6 | H3 | 108.9° | 109.5° |
| O3 | C6 | H4 | 108.9° | 109.4° |
| O3 | C5 | C4 | 122.2° | 119.7° |
| C14 | C15 | C1 | 119.0° | 123.0° |
| C14 | C15 | C3 | 120.5° | 120.1° |
| C15 | C14 | H2 | 119.6° | 120.2° |
| C5 | C4 | C3 | 120.8° | 119.3° |
| C5 | C4 | H1 | 119.6° | 120.4° |
| O1 | C1 | C15 | 122.0° | 120.6° |
| O1 | C1 | N1 | 119.7° | 120.6° |
| C1 | C15 | C3 | 120.5° | 116.9° |
| C15 | C1 | N1 | 118.2° | 118.7° |
| C15 | C3 | C4 | 118.2° | 120.1° |
| C15 | C3 | C2 | 120.7° | 116.9° |
| C4 | C3 | C2 | 121.1° | 123.0° |
| C3 | C4 | H1 | 119.6° | 120.4° |
| C1 | N1 | N2 | 122.7° | 124.4° |
| C3 | C2 | N2 | 117.2° | 118.6° |
| C3 | C2 | O2 | 124.0° | 120.7° |
| N1 | N2 | C2 | 120.6° | 124.4° |
| N2 | C2 | O2 | 118.8° | 120.7° |
| H3 | C6 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C11 | C10 | C12 | 177.9° | 179.6° |
| BR1 | C11 | C10 | C9 | 178.2° | 179.7° |
| BR1 | C11 | C12 | C7 | 178.9° | 179.7° |
| BR1 | C11 | C10 | H7 | 1.8° | 0.4° |
| BR1 | C11 | C12 | H8 | 1.1° | 0.3° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 1.0° | 0.1° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H6 | 179.5° | 180.0° |
| C10 | C11 | C12 | H8 | 179.1° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C11 | C12 | C7 | H8 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 0.9° | 0.1° |
| C11 | C12 | C7 | C6 | 179.8° | 180.0° |
| C12 | C11 | C10 | H7 | 179.7° | 180.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H5 | 179.5° | 180.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C12 | C7 | C8 | C6 | 179.2° | 179.9° |
| C12 | C7 | C6 | O3 | 53.2° | 90.0° |
| C12 | C7 | C6 | H3 | 67.1° | 30.1° |
| C12 | C7 | C6 | H4 | 173.6° | 150.0° |
| C12 | C7 | C8 | H5 | 179.8° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.4° | 179.9° |
| C8 | C9 | C10 | H7 | 179.5° | 179.9° |
| C8 | C7 | C6 | O3 | 126.0° | 90.0° |
| C8 | C7 | C6 | H3 | 113.7° | 150.0° |
| C8 | C7 | C6 | H4 | 5.7° | 30.0° |
| C7 | C8 | C9 | H6 | 179.5° | 180.0° |
| C8 | C7 | C12 | H8 | 179.1° | 180.0° |
| C7 | C6 | O3 | H3 | 120.3° | 120.1° |
| C7 | C6 | O3 | H4 | 120.3° | 120.0° |
| C7 | C6 | O3 | C5 | 158.5° | 180.0° |
| C7 | C6 | H3 | H4 | 119.0° | 120.0° |
| C6 | C7 | C8 | H5 | 0.6° | 0.0° |
| C6 | C7 | C12 | H8 | 0.1° | 0.1° |
| C14 | C13 | C5 | H9 | 180.0° | 179.9° |
| C14 | C13 | C5 | O3 | 179.2° | 180.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C13 | C5 | C4 | 1.7° | 0.0° |
| C13 | C14 | C15 | C1 | 176.9° | 180.0° |
| C13 | C14 | C15 | C3 | 1.9° | 0.5° |
| C13 | C5 | O3 | C6 | 145.3° | 0.0° |
| C13 | C5 | O3 | C4 | 179.0° | 180.0° |
| C5 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C5 | C4 | C3 | 1.8° | 0.0° |
| C13 | C5 | C4 | H1 | 178.2° | 179.8° |
| C5 | C13 | C14 | H2 | 179.9° | 179.7° |
| C6 | O3 | C5 | C4 | 35.7° | 180.0° |
| O3 | C6 | H3 | H4 | 118.9° | 119.9° |
| O3 | C5 | C4 | C3 | 179.2° | 180.0° |
| O3 | C5 | C4 | H1 | 0.8° | 0.2° |
| C5 | O3 | C6 | H3 | 38.2° | 59.9° |
| C5 | O3 | C6 | H4 | 81.2° | 60.0° |
| O3 | C5 | C13 | H9 | 0.8° | 0.1° |
| C14 | C15 | C1 | O1 | 2.3° | 0.4° |
| C14 | C15 | C1 | C3 | 178.8° | 179.6° |
| C14 | C15 | C3 | C4 | 1.8° | 0.5° |
| C14 | C15 | C1 | N1 | 178.5° | 179.5° |
| C14 | C15 | C3 | C2 | 178.4° | 179.6° |
| C15 | C14 | C13 | H9 | 179.9° | 179.8° |
| C5 | C4 | C3 | C15 | 0.1° | 0.2° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 179.7° | 179.8° |
| C4 | C5 | C13 | H9 | 178.3° | 180.0° |
| O1 | C1 | C15 | N1 | 176.2° | 179.9° |
| O1 | C1 | C15 | C3 | 178.9° | 180.0° |
| O1 | C1 | N1 | N2 | 177.9° | 180.0° |
| C1 | C15 | C3 | C4 | 177.0° | 179.9° |
| C1 | C15 | C3 | C2 | 2.8° | 0.0° |
| C15 | C1 | N1 | N2 | 1.6° | 0.1° |
| C1 | C15 | C14 | H2 | 3.1° | 0.1° |
| C15 | C3 | C4 | C2 | 179.8° | 180.0° |
| C3 | C15 | C1 | N1 | 2.7° | 0.1° |
| C15 | C3 | C2 | N2 | 1.6° | 0.0° |
| C15 | C3 | C2 | O2 | 179.3° | 180.0° |
| C15 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C15 | C14 | H2 | 178.1° | 179.5° |
| C4 | C3 | C2 | N2 | 178.2° | 180.0° |
| C4 | C3 | C2 | O2 | 0.9° | 0.0° |
| C1 | N1 | N2 | C2 | 0.5° | 0.0° |
| C3 | C2 | N2 | N1 | 0.5° | 0.0° |
| C3 | C2 | N2 | O2 | 179.1° | 180.0° |
| C2 | C3 | C4 | H1 | 0.2° | 0.1° |
| N1 | N2 | C2 | O2 | 179.6° | 180.0° |
| H2 | C14 | C13 | H9 | 0.1° | 0.2° |
| H5 | C8 | C9 | H6 | 0.5° | 0.0° |
| H6 | C9 | C10 | H7 | 0.5° | 0.1° |
