AFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.09Å | |
| C2 | N2 | sing | 1.40Å | 1.49Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C40 | sing | 1.35Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.01Å | |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.09Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.09Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.09Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.09Å | |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.09Å | |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C9 | C13 | sing | 1.51Å | 1.48Å | |
| C9 | HD | sing | 1.09Å | 1.09Å | |
| C9 | HU | sing | 1.09Å | 1.09Å | |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C40 | O40 | doub | 1.21Å | 1.23Å | |
| C40 | C31 | sing | 1.51Å | 1.52Å | |
| C31 | H33 | sing | 1.09Å | 1.09Å | |
| C31 | H31 | sing | 1.09Å | 1.09Å | |
| C31 | H32 | sing | 1.09Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 118.1° | 120.0° |
| C2 | C1 | H1 | 121.3° | 120.0° |
| C1 | C2 | N2 | 122.5° | 120.0° |
| C1 | C2 | C3 | 121.7° | 119.9° |
| C10 | C1 | H1 | 120.5° | 120.0° |
| C1 | C10 | C9 | 128.8° | 132.1° |
| C1 | C10 | C11 | 121.8° | 120.4° |
| N2 | C2 | C3 | 115.8° | 120.0° |
| C2 | N2 | C40 | 127.6° | 120.0° |
| C2 | N2 | HN2 | 116.2° | 120.0° |
| C2 | C3 | C4 | 117.4° | 120.2° |
| C2 | C3 | H3 | 121.3° | 119.9° |
| C40 | N2 | HN2 | 116.2° | 120.0° |
| N2 | C40 | O40 | 122.5° | 120.0° |
| N2 | C40 | C31 | 118.2° | 120.0° |
| C4 | C3 | H3 | 121.3° | 119.9° |
| C3 | C4 | C11 | 121.4° | 120.0° |
| C3 | C4 | H4 | 119.2° | 120.0° |
| C11 | C4 | H4 | 119.4° | 120.0° |
| C4 | C11 | C10 | 119.5° | 119.5° |
| C4 | C11 | C12 | 130.2° | 131.1° |
| C6 | C5 | C12 | 118.5° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.3° |
| C5 | C6 | H6 | 119.3° | 119.9° |
| C12 | C5 | H5 | 121.4° | 120.0° |
| C5 | C12 | C11 | 131.1° | 131.2° |
| C5 | C12 | C13 | 120.4° | 119.4° |
| C7 | C6 | H6 | 119.1° | 119.8° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C8 | C7 | H7 | 119.8° | 120.0° |
| C7 | C8 | C13 | 118.2° | 120.1° |
| C7 | C8 | H8 | 120.9° | 119.9° |
| C13 | C8 | H8 | 120.9° | 120.0° |
| C8 | C13 | C9 | 128.1° | 132.2° |
| C8 | C13 | C12 | 121.9° | 120.3° |
| C10 | C9 | C13 | 101.9° | 106.1° |
| C10 | C9 | HD | 113.2° | 110.1° |
| C10 | C9 | HU | 103.1° | 110.1° |
| C9 | C10 | C11 | 109.5° | 107.5° |
| C13 | C9 | HD | 114.2° | 110.1° |
| C13 | C9 | HU | 103.6° | 110.2° |
| C9 | C13 | C12 | 109.9° | 107.5° |
| HD | C9 | HU | 118.9° | 110.2° |
| C10 | C11 | C12 | 110.3° | 109.5° |
| C11 | C12 | C13 | 108.4° | 109.4° |
| O40 | C40 | C31 | 119.3° | 120.0° |
| C40 | C31 | H33 | 109.8° | 109.5° |
| C40 | C31 | H31 | 110.8° | 109.4° |
| C40 | C31 | H32 | 108.8° | 109.5° |
| H33 | C31 | H31 | 107.9° | 109.5° |
| H33 | C31 | H32 | 109.9° | 109.4° |
| H31 | C31 | H32 | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | H1 | 179.2° | 179.5° |
| C1 | C2 | N2 | C3 | 178.7° | 179.7° |
| C1 | C2 | N2 | C40 | 1.2° | 142.5° |
| C1 | C2 | N2 | HN2 | 178.7° | 37.5° |
| C1 | C2 | C3 | C4 | 2.4° | 0.3° |
| C1 | C2 | C3 | H3 | 177.6° | 179.8° |
| C2 | C1 | C10 | C9 | 179.6° | 179.8° |
| C2 | C1 | C10 | C11 | 0.2° | 0.5° |
| C10 | C1 | C2 | N2 | 179.8° | 179.8° |
| C10 | C1 | C2 | C3 | 1.5° | 0.6° |
| C1 | C10 | C11 | C4 | 0.0° | 0.3° |
| C1 | C10 | C9 | C11 | 179.4° | 179.7° |
| C1 | C10 | C9 | C13 | 179.4° | 179.7° |
| C1 | C10 | C9 | HD | 56.3° | 60.5° |
| C1 | C10 | C9 | HU | 73.5° | 61.2° |
| C1 | C10 | C11 | C12 | 179.4° | 179.7° |
| H1 | C1 | C2 | N2 | 0.7° | 0.3° |
| H1 | C1 | C2 | C3 | 179.3° | 179.9° |
| H1 | C1 | C10 | C9 | 1.2° | 0.3° |
| H1 | C1 | C10 | C11 | 179.4° | 180.0° |
| C2 | N2 | C40 | HN2 | 179.9° | 180.0° |
| N2 | C2 | C3 | C4 | 178.8° | 180.0° |
| N2 | C2 | C3 | H3 | 1.2° | 0.1° |
| C2 | N2 | C40 | O40 | 27.4° | 5.5° |
| C2 | N2 | C40 | C31 | 153.0° | 174.4° |
| C3 | C2 | N2 | C40 | 179.9° | 37.8° |
| C3 | C2 | N2 | HN2 | 0.0° | 142.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C11 | 2.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| N2 | C40 | O40 | C31 | 179.6° | 179.9° |
| N2 | C40 | C31 | H33 | 36.9° | 150.0° |
| N2 | C40 | C31 | H31 | 156.0° | 90.0° |
| N2 | C40 | C31 | H32 | 83.3° | 30.0° |
| HN2 | N2 | C40 | O40 | 152.7° | 174.5° |
| HN2 | N2 | C40 | C31 | 26.9° | 5.6° |
| C3 | C4 | C11 | H4 | 178.7° | 180.0° |
| C3 | C4 | C11 | C10 | 1.0° | 0.0° |
| C3 | C4 | C11 | C12 | 179.7° | 180.0° |
| H3 | C3 | C4 | C11 | 177.8° | 179.9° |
| H3 | C3 | C4 | H4 | 0.9° | 0.0° |
| C4 | C11 | C12 | C5 | 0.6° | 0.0° |
| C4 | C11 | C10 | C9 | 179.5° | 180.0° |
| C4 | C11 | C10 | C12 | 179.4° | 180.0° |
| C4 | C11 | C12 | C13 | 179.8° | 180.0° |
| H4 | C4 | C11 | C10 | 179.8° | 180.0° |
| H4 | C4 | C11 | C12 | 1.0° | 0.0° |
| C6 | C5 | C12 | H5 | 179.6° | 179.9° |
| C5 | C6 | C7 | H6 | 168.7° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H7 | 178.5° | 180.0° |
| C6 | C5 | C12 | C11 | 179.6° | 180.0° |
| C6 | C5 | C12 | C13 | 0.4° | 0.1° |
| C12 | C5 | C6 | C7 | 0.2° | 0.1° |
| C12 | C5 | C6 | H6 | 168.5° | 180.0° |
| C5 | C12 | C13 | C8 | 0.8° | 0.0° |
| C5 | C12 | C13 | C9 | 179.7° | 180.0° |
| C5 | C12 | C11 | C10 | 178.8° | 180.0° |
| C5 | C12 | C11 | C13 | 179.3° | 179.9° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 11.1° | 0.1° |
| H5 | C5 | C12 | C11 | 0.0° | 0.1° |
| H5 | C5 | C12 | C13 | 179.2° | 180.0° |
| C6 | C7 | C8 | H7 | 178.1° | 180.0° |
| C6 | C7 | C8 | C13 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| H6 | C6 | C7 | C8 | 168.3° | 180.0° |
| H6 | C6 | C7 | H7 | 9.8° | 0.1° |
| C7 | C8 | C13 | H8 | 179.6° | 180.0° |
| C7 | C8 | C13 | C9 | 180.0° | 180.0° |
| C7 | C8 | C13 | C12 | 0.6° | 0.0° |
| H7 | C7 | C8 | C13 | 178.1° | 180.0° |
| H7 | C7 | C8 | H8 | 1.6° | 0.0° |
| C8 | C13 | C9 | C10 | 179.6° | 180.0° |
| C8 | C13 | C9 | C12 | 179.4° | 180.0° |
| C8 | C13 | C9 | HD | 57.2° | 60.8° |
| C8 | C13 | C9 | HU | 73.6° | 60.9° |
| C8 | C13 | C12 | C11 | 179.8° | 180.0° |
| H8 | C8 | C13 | C9 | 0.4° | 0.0° |
| H8 | C8 | C13 | C12 | 179.7° | 180.0° |
| C10 | C9 | C13 | HD | 122.4° | 119.1° |
| C10 | C9 | C13 | HU | 106.8° | 119.2° |
| C10 | C9 | HD | HU | 121.2° | 121.7° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C9 | C13 | C12 | 0.9° | 0.0° |
| C13 | C9 | HD | HU | 122.8° | 121.7° |
| C13 | C9 | C10 | C11 | 1.2° | 0.0° |
| C9 | C13 | C12 | C11 | 0.3° | 0.0° |
| HD | C9 | C10 | C11 | 124.3° | 119.1° |
| HD | C9 | C13 | C12 | 123.3° | 119.1° |
| HU | C9 | C10 | C11 | 105.9° | 119.2° |
| HU | C9 | C13 | C12 | 105.9° | 119.1° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| O40 | C40 | C31 | H33 | 142.7° | 29.9° |
| O40 | C40 | C31 | H31 | 23.6° | 90.0° |
| O40 | C40 | C31 | H32 | 97.1° | 150.0° |
| C40 | C31 | H33 | H31 | 120.9° | 120.0° |
| C40 | C31 | H33 | H32 | 119.6° | 120.0° |
| C40 | C31 | H31 | H32 | 120.1° | 120.0° |
| H33 | C31 | H31 | H32 | 119.7° | 120.0° |
