A55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | F12 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.53Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.37Å | |
| C3 | F27 | sing | 1.35Å | 1.34Å | |
| N7 | C8 | sing | 1.46Å | 1.45Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| C8 | N9 | sing | 1.46Å | 1.49Å | |
| C8 | C16 | sing | 1.53Å | 1.57Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N9 | C10 | doub | 1.31Å | 1.33Å | |
| C10 | N11 | sing | 1.38Å | 1.32Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | N18 | sing | 1.46Å | 1.47Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N18 | C20 | sing | 1.35Å | 1.38Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.47Å | 1.48Å | |
| C20 | O22 | doub | 1.22Å | 1.27Å | |
| C21 | C23 | sing | 1.47Å | 1.49Å | Aromatic |
| C21 | C26 | doub | 1.36Å | 1.35Å | Aromatic |
| C23 | C24 | doub | 1.34Å | 1.35Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | O25 | sing | 1.34Å | 1.37Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| O25 | C26 | sing | 1.34Å | 1.38Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.1° | 120.7° |
| C1 | C2 | H2 | 120.4° | 119.6° |
| C2 | C1 | C6 | 120.2° | 120.2° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C3 | C2 | H2 | 120.4° | 119.7° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | F27 | 121.7° | 120.0° |
| C6 | C1 | H1 | 119.9° | 119.9° |
| C1 | C6 | C5 | 120.3° | 119.6° |
| C1 | C6 | F12 | 119.3° | 120.2° |
| C5 | C6 | F12 | 120.3° | 120.2° |
| C6 | C5 | C4 | 118.7° | 120.3° |
| C6 | C5 | C10 | 125.3° | 121.6° |
| C4 | C5 | C10 | 116.0° | 118.1° |
| C5 | C4 | C3 | 121.6° | 119.3° |
| C5 | C4 | N7 | 118.1° | 119.7° |
| C5 | C10 | N9 | 120.7° | 116.7° |
| C5 | C10 | N11 | 117.4° | 121.6° |
| C3 | C4 | N7 | 120.3° | 121.0° |
| C4 | C3 | F27 | 118.2° | 120.0° |
| C4 | N7 | C8 | 116.2° | 108.7° |
| C4 | N7 | HN7 | 107.3° | 106.7° |
| C8 | N7 | HN7 | 107.3° | 106.7° |
| N7 | C8 | N9 | 112.2° | 111.8° |
| N7 | C8 | C16 | 105.8° | 109.0° |
| N7 | C8 | H8 | 111.8° | 109.1° |
| N9 | C8 | C16 | 113.9° | 109.0° |
| N9 | C8 | H8 | 103.4° | 109.1° |
| C8 | N9 | C10 | 116.8° | 119.5° |
| C16 | C8 | H8 | 110.0° | 109.0° |
| C8 | C16 | C17 | 114.1° | 109.5° |
| C8 | C16 | H161 | 106.9° | 109.5° |
| C8 | C16 | H162 | 108.0° | 109.5° |
| N9 | C10 | N11 | 121.9° | 121.7° |
| C10 | N11 | H111 | 125.9° | 120.0° |
| C10 | N11 | H112 | 108.2° | 120.1° |
| H111 | N11 | H112 | 125.9° | 120.0° |
| C17 | C16 | H161 | 106.9° | 109.5° |
| C17 | C16 | H162 | 108.0° | 109.5° |
| C16 | C17 | N18 | 108.6° | 109.5° |
| C16 | C17 | H171 | 110.0° | 109.5° |
| C16 | C17 | H172 | 109.8° | 109.4° |
| H161 | C16 | H162 | 113.1° | 109.4° |
| N18 | C17 | H171 | 110.0° | 109.5° |
| N18 | C17 | H172 | 109.8° | 109.5° |
| C17 | N18 | C20 | 120.6° | 120.0° |
| C17 | N18 | H18 | 119.7° | 120.0° |
| H171 | C17 | H172 | 108.7° | 109.5° |
| C20 | N18 | H18 | 119.7° | 120.1° |
| N18 | C20 | C21 | 119.1° | 119.9° |
| N18 | C20 | O22 | 122.8° | 120.1° |
| C21 | C20 | O22 | 118.1° | 120.0° |
| C20 | C21 | C23 | 124.7° | 127.1° |
| C20 | C21 | C26 | 131.9° | 127.2° |
| C23 | C21 | C26 | 103.4° | 105.6° |
| C21 | C23 | C24 | 104.2° | 105.9° |
| C21 | C23 | H23 | 127.9° | 127.0° |
| C21 | C26 | O25 | 115.5° | 108.4° |
| C21 | C26 | H26 | 122.3° | 125.8° |
| C24 | C23 | H23 | 127.9° | 127.0° |
| C23 | C24 | O25 | 115.5° | 109.1° |
| C23 | C24 | H24 | 122.2° | 125.4° |
| O25 | C24 | H24 | 122.2° | 125.4° |
| C24 | O25 | C26 | 101.4° | 110.9° |
| O25 | C26 | H26 | 122.3° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.2° |
| C2 | C1 | C6 | F12 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | F27 | 179.2° | 179.9° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C2 | C3 | C4 | F27 | 179.8° | 179.9° |
| C2 | C3 | C4 | N7 | 179.1° | 179.6° |
| H2 | C2 | C1 | C6 | 179.7° | 179.8° |
| H2 | C2 | C1 | H1 | 0.3° | 0.2° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | F27 | 0.7° | 0.0° |
| C1 | C6 | C5 | F12 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.4° | 0.7° |
| C1 | C6 | C5 | C10 | 179.5° | 179.9° |
| H1 | C1 | C6 | C5 | 179.2° | 179.8° |
| H1 | C1 | C6 | F12 | 0.5° | 0.1° |
| C6 | C5 | C4 | C10 | 179.9° | 179.5° |
| C6 | C5 | C4 | C3 | 0.5° | 0.8° |
| C6 | C5 | C4 | N7 | 179.6° | 179.3° |
| C6 | C5 | C10 | N9 | 160.6° | 160.2° |
| C6 | C5 | C10 | N11 | 19.3° | 19.6° |
| F12 | C6 | C5 | C4 | 179.8° | 179.6° |
| F12 | C6 | C5 | C10 | 0.3° | 0.1° |
| C5 | C4 | C3 | N7 | 179.9° | 179.9° |
| C5 | C4 | C3 | F27 | 178.8° | 179.5° |
| C5 | C4 | N7 | C8 | 35.3° | 38.0° |
| C5 | C4 | N7 | HN7 | 84.6° | 152.8° |
| C4 | C5 | C10 | N9 | 19.3° | 20.3° |
| C4 | C5 | C10 | N11 | 160.8° | 159.9° |
| C10 | C5 | C4 | C3 | 179.6° | 179.7° |
| C10 | C5 | C4 | N7 | 0.3° | 0.2° |
| C5 | C10 | N9 | C8 | 1.3° | 0.8° |
| C5 | C10 | N9 | N11 | 179.9° | 179.8° |
| C5 | C10 | N11 | H111 | 180.0° | 179.7° |
| C5 | C10 | N11 | H112 | 0.0° | 0.5° |
| C3 | C4 | N7 | C8 | 144.7° | 141.9° |
| C3 | C4 | N7 | HN7 | 95.3° | 27.1° |
| N7 | C4 | C3 | F27 | 1.1° | 0.4° |
| C4 | N7 | C8 | HN7 | 120.0° | 114.8° |
| C4 | N7 | C8 | N9 | 52.6° | 57.2° |
| C4 | N7 | C8 | C16 | 72.1° | 177.7° |
| C4 | N7 | C8 | H8 | 168.2° | 63.5° |
| N7 | C8 | N9 | C16 | 120.1° | 120.5° |
| N7 | C8 | N9 | H8 | 120.6° | 120.7° |
| N7 | C8 | C16 | H8 | 120.9° | 118.9° |
| N7 | C8 | N9 | C10 | 32.8° | 40.1° |
| N7 | C8 | C16 | C17 | 173.9° | 172.8° |
| N7 | C8 | C16 | H161 | 55.9° | 52.8° |
| N7 | C8 | C16 | H162 | 66.1° | 67.2° |
| HN7 | N7 | C8 | N9 | 67.4° | 172.0° |
| HN7 | N7 | C8 | C16 | 167.9° | 67.5° |
| HN7 | N7 | C8 | H8 | 48.2° | 51.3° |
| N9 | C8 | C16 | H8 | 115.5° | 118.9° |
| C8 | N9 | C10 | N11 | 178.8° | 179.0° |
| N9 | C8 | C16 | C17 | 50.2° | 65.0° |
| N9 | C8 | C16 | H161 | 67.7° | 174.9° |
| N9 | C8 | C16 | H162 | 170.3° | 55.0° |
| C16 | C8 | N9 | C10 | 87.3° | 160.6° |
| C8 | C16 | C17 | H161 | 118.0° | 120.0° |
| C8 | C16 | C17 | H162 | 120.0° | 120.0° |
| C8 | C16 | H161 | H162 | 118.7° | 120.0° |
| C8 | C16 | C17 | N18 | 76.5° | 180.0° |
| C8 | C16 | C17 | H171 | 43.8° | 60.0° |
| C8 | C16 | C17 | H172 | 163.5° | 60.0° |
| H8 | C8 | N9 | C10 | 153.4° | 80.6° |
| H8 | C8 | C16 | C17 | 65.2° | 53.9° |
| H8 | C8 | C16 | H161 | 176.8° | 66.1° |
| H8 | C8 | C16 | H162 | 54.8° | 173.9° |
| N9 | C10 | N11 | H111 | 0.1° | 0.1° |
| N9 | C10 | N11 | H112 | 179.9° | 179.7° |
| C10 | N11 | H111 | H112 | 180.0° | 179.8° |
| C17 | C16 | H161 | H162 | 118.7° | 120.0° |
| C16 | C17 | N18 | H171 | 120.4° | 120.0° |
| C16 | C17 | N18 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 120.2° | 119.9° |
| C16 | C17 | N18 | C20 | 151.8° | 180.0° |
| C16 | C17 | N18 | H18 | 28.2° | 0.0° |
| H161 | C16 | C17 | N18 | 165.5° | 60.0° |
| H161 | C16 | C17 | H171 | 74.1° | 180.0° |
| H161 | C16 | C17 | H172 | 45.5° | 60.1° |
| H162 | C16 | C17 | N18 | 43.5° | 60.0° |
| H162 | C16 | C17 | H171 | 163.9° | 60.0° |
| H162 | C16 | C17 | H172 | 76.5° | 180.0° |
| N18 | C17 | H171 | H172 | 120.2° | 120.1° |
| C17 | N18 | C20 | H18 | 180.0° | 180.0° |
| C17 | N18 | C20 | C21 | 178.9° | 180.0° |
| C17 | N18 | C20 | O22 | 0.3° | 0.0° |
| H171 | C17 | N18 | C20 | 87.8° | 60.0° |
| H171 | C17 | N18 | H18 | 92.2° | 120.0° |
| H172 | C17 | N18 | C20 | 31.8° | 60.0° |
| H172 | C17 | N18 | H18 | 148.2° | 120.0° |
| N18 | C20 | C21 | O22 | 179.3° | 180.0° |
| N18 | C20 | C21 | C23 | 23.4° | 179.7° |
| N18 | C20 | C21 | C26 | 155.9° | 0.0° |
| H18 | N18 | C20 | C21 | 1.1° | 0.0° |
| H18 | N18 | C20 | O22 | 179.7° | 180.0° |
| C20 | C21 | C23 | C26 | 179.5° | 179.8° |
| C20 | C21 | C23 | C24 | 179.5° | 179.8° |
| C20 | C21 | C23 | H23 | 0.5° | 0.3° |
| C20 | C21 | C26 | O25 | 179.4° | 180.0° |
| C20 | C21 | C26 | H26 | 0.6° | 0.0° |
| O22 | C20 | C21 | C23 | 157.3° | 0.3° |
| O22 | C20 | C21 | C26 | 23.4° | 180.0° |
| C21 | C23 | C24 | H23 | 180.0° | 179.5° |
| C21 | C23 | C24 | O25 | 0.0° | 0.4° |
| C21 | C23 | C24 | H24 | 180.0° | 179.8° |
| C23 | C21 | C26 | O25 | 0.0° | 0.2° |
| C23 | C21 | C26 | H26 | 180.0° | 179.7° |
| C26 | C21 | C23 | C24 | 0.0° | 0.4° |
| C26 | C21 | C23 | H23 | 180.0° | 179.9° |
| C21 | C26 | O25 | C24 | 0.0° | 0.0° |
| C21 | C26 | O25 | H26 | 180.0° | 180.0° |
| C23 | C24 | O25 | H24 | 180.0° | 179.8° |
| C23 | C24 | O25 | C26 | 0.0° | 0.3° |
| H23 | C23 | C24 | O25 | 180.0° | 179.9° |
| H23 | C23 | C24 | H24 | 0.0° | 0.3° |
| C24 | O25 | C26 | H26 | 180.0° | 180.0° |
| H24 | C24 | O25 | C26 | 180.0° | 179.9° |
