AF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C2 | sing | 1.40Å | 1.48Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.50Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.00Å | |
| C4 | C4A | doub | 1.40Å | 1.47Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.00Å | |
| C4A | C4B | sing | 1.48Å | 1.49Å | Aromatic |
| C4A | C9A | sing | 1.39Å | 1.44Å | Aromatic |
| C4B | C5 | doub | 1.40Å | 1.47Å | Aromatic |
| C4B | C8A | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.47Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.00Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.00Å | |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.00Å | |
| C8 | C8A | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.00Å | |
| C8A | C9 | sing | 1.51Å | 1.45Å | |
| C9 | C9A | sing | 1.51Å | 1.44Å | |
| C9 | H91 | sing | 1.09Å | 1.09Å | |
| C9 | H92 | sing | 1.09Å | 1.09Å | |
| C9A | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | HN1 | 120.4° | 120.0° |
| C2 | N | HN2 | 107.6° | 120.0° |
| N | C2 | C3 | 122.2° | 120.0° |
| N | C2 | C1 | 117.7° | 120.1° |
| HN1 | N | HN2 | 44.5° | 120.0° |
| C3 | C2 | C1 | 120.2° | 119.9° |
| C2 | C3 | C4 | 119.4° | 120.2° |
| C2 | C3 | H3 | 111.3° | 119.9° |
| C2 | C1 | C9A | 122.5° | 120.1° |
| C2 | C1 | H1 | 117.4° | 119.9° |
| C4 | C3 | H3 | 129.3° | 119.9° |
| C3 | C4 | C4A | 119.2° | 120.0° |
| C3 | C4 | H4 | 122.6° | 120.0° |
| C4A | C4 | H4 | 118.2° | 120.0° |
| C4 | C4A | C4B | 137.8° | 131.1° |
| C4 | C4A | C9A | 115.9° | 119.5° |
| C4B | C4A | C9A | 106.2° | 109.4° |
| C4A | C4B | C5 | 136.8° | 131.2° |
| C4A | C4B | C8A | 106.9° | 109.5° |
| C4A | C9A | C9 | 110.9° | 107.6° |
| C4A | C9A | C1 | 122.8° | 120.3° |
| C5 | C4B | C8A | 116.4° | 119.4° |
| C4B | C5 | C6 | 119.9° | 119.9° |
| C4B | C5 | H5 | 120.1° | 120.0° |
| C4B | C8A | C8 | 123.0° | 120.3° |
| C4B | C8A | C9 | 109.9° | 107.5° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.2° |
| C5 | C6 | H6 | 126.5° | 119.9° |
| C7 | C6 | H6 | 113.8° | 119.9° |
| C6 | C7 | C8 | 121.0° | 120.1° |
| C6 | C7 | H7 | 117.1° | 119.9° |
| C8 | C7 | H7 | 121.9° | 120.0° |
| C7 | C8 | C8A | 120.0° | 120.1° |
| C7 | C8 | H8 | 122.6° | 120.0° |
| C8A | C8 | H8 | 117.4° | 119.9° |
| C8 | C8A | C9 | 127.1° | 132.2° |
| C8A | C9 | C9A | 106.1° | 106.0° |
| C8A | C9 | H91 | 108.1° | 110.1° |
| C8A | C9 | H92 | 110.0° | 110.1° |
| C9A | C9 | H91 | 108.3° | 110.2° |
| C9A | C9 | H92 | 109.2° | 110.2° |
| C9 | C9A | C1 | 126.3° | 132.1° |
| H91 | C9 | H92 | 114.7° | 110.2° |
| C9A | C1 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N | HN1 | HN2 | 84.5° | 179.7° |
| N | C2 | C3 | C1 | 179.9° | 179.8° |
| N | C2 | C3 | C4 | 179.6° | 180.0° |
| N | C2 | C3 | H3 | 1.4° | 0.0° |
| N | C2 | C1 | C9A | 179.6° | 179.8° |
| N | C2 | C1 | H1 | 3.3° | 0.2° |
| HN1 | N | C2 | C3 | 7.7° | 179.7° |
| HN1 | N | C2 | C1 | 172.4° | 0.5° |
| HN2 | N | C2 | C3 | 54.8° | 0.0° |
| HN2 | N | C2 | C1 | 125.3° | 179.8° |
| C2 | C3 | C4 | H3 | 178.7° | 180.0° |
| C2 | C3 | C4 | C4A | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 177.7° | 180.0° |
| C3 | C2 | C1 | C9A | 0.3° | 0.4° |
| C3 | C2 | C1 | H1 | 176.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C1 | C2 | C3 | H3 | 178.7° | 179.8° |
| C2 | C1 | C9A | C4A | 0.5° | 0.4° |
| C2 | C1 | C9A | C9 | 178.6° | 179.8° |
| C2 | C1 | C9A | H1 | 177.1° | 179.6° |
| C3 | C4 | C4A | H4 | 178.2° | 180.0° |
| C3 | C4 | C4A | C4B | 178.2° | 180.0° |
| C3 | C4 | C4A | C9A | 0.6° | 0.0° |
| H3 | C3 | C4 | C4A | 178.3° | 180.0° |
| H3 | C3 | C4 | H4 | 3.6° | 0.0° |
| C4 | C4A | C4B | C9A | 178.8° | 180.0° |
| C4 | C4A | C4B | C5 | 0.1° | 0.0° |
| C4 | C4A | C4B | C8A | 179.8° | 180.0° |
| C4 | C4A | C9A | C9 | 178.6° | 180.0° |
| C4 | C4A | C9A | C1 | 0.6° | 0.2° |
| H4 | C4 | C4A | C4B | 3.6° | 0.0° |
| H4 | C4 | C4A | C9A | 177.6° | 180.0° |
| C4A | C4B | C5 | C8A | 179.8° | 180.0° |
| C4A | C4B | C5 | C6 | 179.9° | 180.0° |
| C4A | C4B | C5 | H5 | 0.2° | 0.0° |
| C4A | C4B | C8A | C8 | 179.9° | 180.0° |
| C4A | C4B | C8A | C9 | 0.6° | 0.0° |
| C4B | C4A | C9A | C9 | 2.2° | 0.0° |
| C4B | C4A | C9A | C1 | 178.5° | 179.8° |
| C9A | C4A | C4B | C5 | 178.8° | 180.0° |
| C9A | C4A | C4B | C8A | 1.0° | 0.0° |
| C4A | C9A | C9 | C8A | 2.6° | 0.1° |
| C4A | C9A | C9 | C1 | 179.2° | 179.8° |
| C4A | C9A | C9 | H91 | 113.3° | 119.2° |
| C4A | C9A | C9 | H92 | 121.1° | 119.1° |
| C4A | C9A | C1 | H1 | 176.6° | 180.0° |
| C4B | C5 | C6 | H5 | 179.8° | 180.0° |
| C4B | C5 | C6 | C7 | 0.1° | 0.0° |
| C4B | C5 | C6 | H6 | 178.0° | 179.9° |
| C5 | C4B | C8A | C8 | 0.2° | 0.0° |
| C5 | C4B | C8A | C9 | 179.6° | 180.0° |
| C8A | C4B | C5 | C6 | 0.3° | 0.0° |
| C8A | C4B | C5 | H5 | 179.5° | 180.0° |
| C4B | C8A | C8 | C7 | 0.2° | 0.0° |
| C4B | C8A | C8 | C9 | 179.3° | 179.9° |
| C4B | C8A | C8 | H8 | 178.9° | 180.0° |
| C4B | C8A | C9 | C9A | 1.9° | 0.1° |
| C4B | C8A | C9 | H91 | 114.1° | 119.2° |
| C4B | C8A | C9 | H92 | 119.8° | 119.1° |
| C5 | C6 | C7 | H6 | 178.3° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H7 | 177.3° | 180.0° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 1.9° | 0.1° |
| C6 | C7 | C8 | H7 | 177.8° | 180.0° |
| C6 | C7 | C8 | C8A | 0.7° | 0.0° |
| C6 | C7 | C8 | H8 | 178.4° | 180.0° |
| H6 | C6 | C7 | C8 | 177.7° | 179.9° |
| H6 | C6 | C7 | H7 | 4.4° | 0.1° |
| C7 | C8 | C8A | H8 | 179.1° | 180.0° |
| C7 | C8 | C8A | C9 | 179.0° | 179.9° |
| H7 | C7 | C8 | C8A | 177.2° | 180.0° |
| H7 | C7 | C8 | H8 | 3.8° | 0.0° |
| C8 | C8A | C9 | C9A | 178.8° | 180.0° |
| C8 | C8A | C9 | H91 | 65.2° | 60.9° |
| C8 | C8A | C9 | H92 | 60.8° | 60.8° |
| H8 | C8 | C8A | C9 | 1.9° | 0.1° |
| C8A | C9 | C9A | H91 | 115.9° | 119.1° |
| C8A | C9 | C9A | H92 | 118.5° | 119.2° |
| C8A | C9 | H91 | H92 | 123.2° | 121.7° |
| C8A | C9 | C9A | C1 | 178.2° | 179.8° |
| C9A | C9 | H91 | H92 | 122.2° | 121.8° |
| C9 | C9A | C1 | H1 | 4.3° | 0.2° |
| H91 | C9 | C9A | C1 | 65.9° | 60.7° |
| H92 | C9 | C9A | C1 | 59.7° | 61.1° |
