A08
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.48Å | |
| C8 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C16 | sing | 1.47Å | 1.49Å | |
| C7 | C4 | sing | 1.51Å | 1.49Å | |
| C16 | N17 | trip | 1.14Å | 1.17Å | |
| C12 | N14 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | CL2 | sing | 1.74Å | 1.66Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.78Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 113.6° | 118.4° |
| C10 | C9 | C8 | 124.5° | 119.2° |
| C10 | C9 | H6 | 117.7° | 120.4° |
| C9 | C10 | H7 | 123.2° | 120.8° |
| C10 | C11 | C12 | 117.5° | 119.1° |
| C11 | C10 | H7 | 123.2° | 120.8° |
| C10 | C11 | H8 | 121.2° | 120.4° |
| C9 | C8 | C7 | 115.0° | 119.6° |
| C9 | C8 | N14 | 123.7° | 120.8° |
| C8 | C9 | H6 | 117.8° | 120.4° |
| C11 | C12 | N14 | 132.0° | 120.7° |
| C11 | C12 | CL2 | 108.7° | 119.6° |
| C12 | C11 | H8 | 121.2° | 120.5° |
| C7 | C8 | N14 | 121.2° | 119.6° |
| C8 | C7 | C16 | 111.1° | 109.5° |
| C8 | C7 | C4 | 107.3° | 109.5° |
| C8 | C7 | H5 | 108.2° | 109.5° |
| C8 | N14 | C12 | 108.6° | 121.7° |
| C16 | C7 | C4 | 113.7° | 109.4° |
| C7 | C16 | N17 | 178.7° | 180.0° |
| C16 | C7 | H5 | 108.1° | 109.5° |
| C7 | C4 | C5 | 114.6° | 120.0° |
| C7 | C4 | C3 | 123.0° | 119.9° |
| C4 | C7 | H5 | 108.2° | 109.5° |
| N14 | C12 | CL2 | 119.2° | 119.7° |
| C4 | C5 | C6 | 117.5° | 120.0° |
| C5 | C4 | C3 | 122.4° | 120.0° |
| C4 | C5 | H3 | 121.3° | 120.0° |
| C5 | C6 | C1 | 120.9° | 120.0° |
| C6 | C5 | H3 | 121.2° | 120.0° |
| C5 | C6 | H4 | 119.5° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C6 | C1 | C2 | 123.6° | 120.0° |
| C6 | C1 | CL1 | 112.6° | 120.0° |
| C1 | C6 | H4 | 119.5° | 120.0° |
| C3 | C2 | C1 | 114.7° | 120.0° |
| C3 | C2 | H1 | 122.7° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C2 | C1 | CL1 | 123.7° | 120.0° |
| C1 | C2 | H1 | 122.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.8° | 0.1° |
| C10 | C9 | C8 | C7 | 178.1° | 180.0° |
| C10 | C9 | C8 | N14 | 1.2° | 0.3° |
| C9 | C10 | C11 | H8 | 179.2° | 180.0° |
| C11 | C10 | C9 | C8 | 1.6° | 0.1° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | N14 | 0.5° | 0.4° |
| C10 | C11 | C12 | CL2 | 178.9° | 180.0° |
| C11 | C10 | C9 | H6 | 178.4° | 180.0° |
| C9 | C8 | C7 | N14 | 179.4° | 179.8° |
| C9 | C8 | C7 | C16 | 145.8° | 34.7° |
| C9 | C8 | C7 | C4 | 89.3° | 85.2° |
| C9 | C8 | N14 | C12 | 0.0° | 0.6° |
| C9 | C8 | C7 | H5 | 27.2° | 154.8° |
| C8 | C9 | C10 | H7 | 178.4° | 180.0° |
| C11 | C12 | N14 | C8 | 0.9° | 0.6° |
| C11 | C12 | N14 | CL2 | 179.4° | 179.7° |
| C12 | C11 | C10 | H7 | 179.2° | 180.0° |
| C8 | C7 | C16 | C4 | 121.2° | 119.9° |
| C8 | C7 | C16 | H5 | 118.6° | 120.1° |
| C8 | C7 | C4 | H5 | 116.6° | 120.0° |
| C8 | C7 | C16 | N17 | 171.7° | 116.7° |
| C7 | C8 | N14 | C12 | 179.4° | 179.7° |
| C8 | C7 | C4 | C5 | 159.4° | 60.0° |
| C8 | C7 | C4 | C3 | 19.8° | 120.0° |
| C7 | C8 | C9 | H6 | 1.9° | 0.0° |
| N14 | C8 | C7 | C16 | 33.6° | 145.1° |
| N14 | C8 | C7 | C4 | 91.3° | 95.0° |
| C8 | N14 | C12 | CL2 | 178.5° | 179.7° |
| N14 | C8 | C7 | H5 | 152.2° | 25.0° |
| N14 | C8 | C9 | H6 | 178.8° | 179.8° |
| C16 | C7 | C4 | H5 | 120.1° | 120.1° |
| C16 | C7 | C4 | C5 | 77.3° | 59.9° |
| C16 | C7 | C4 | C3 | 103.5° | 120.0° |
| C4 | C7 | C16 | N17 | 50.4° | 123.4° |
| C7 | C4 | C5 | C3 | 179.3° | 180.0° |
| C7 | C4 | C5 | C6 | 179.5° | 179.7° |
| C7 | C4 | C3 | C2 | 179.3° | 180.0° |
| C7 | C4 | C3 | H2 | 0.8° | 0.1° |
| C7 | C4 | C5 | H3 | 0.6° | 0.0° |
| N17 | C16 | C7 | H5 | 69.7° | 3.4° |
| N14 | C12 | C11 | H8 | 179.5° | 179.7° |
| CL2 | C12 | C11 | H8 | 1.1° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.6° |
| C4 | C5 | C6 | C1 | 2.7° | 0.7° |
| C5 | C4 | C3 | C2 | 1.5° | 0.0° |
| C5 | C4 | C3 | H2 | 178.4° | 179.9° |
| C4 | C5 | C6 | H4 | 177.3° | 180.0° |
| C5 | C4 | C7 | H5 | 42.8° | 180.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 179.3° |
| C5 | C6 | C1 | C2 | 4.7° | 0.7° |
| C5 | C6 | C1 | CL1 | 179.0° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 3.0° | 0.0° |
| C4 | C3 | C2 | H1 | 176.9° | 179.9° |
| C3 | C4 | C5 | H3 | 178.7° | 180.0° |
| C3 | C4 | C7 | H5 | 136.4° | 0.0° |
| C6 | C1 | C2 | C3 | 4.6° | 0.4° |
| C6 | C1 | C2 | CL1 | 175.9° | 179.7° |
| C6 | C1 | C2 | H1 | 175.4° | 179.7° |
| C1 | C6 | C5 | H3 | 177.3° | 179.7° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | CL1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 176.9° | 179.9° |
| C2 | C1 | C6 | H4 | 175.3° | 180.0° |
| CL1 | C1 | C2 | H1 | 0.5° | 0.1° |
| CL1 | C1 | C6 | H4 | 1.0° | 0.4° |
| H1 | C2 | C3 | H2 | 3.1° | 0.0° |
| H3 | C5 | C6 | H4 | 2.7° | 0.4° |
| H6 | C9 | C10 | H7 | 1.6° | 0.1° |
| H7 | C10 | C11 | H8 | 0.8° | 0.1° |
