A26
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | N15 | sing | 1.40Å | 1.35Å | |
| C11 | F12 | sing | 1.40Å | 1.18Å | |
| C11 | F13 | sing | 1.40Å | 1.28Å | |
| C11 | F14 | sing | 1.40Å | 1.07Å | |
| N15 | C16 | sing | 1.35Å | 1.33Å | |
| N15 | HN11 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.47Å | 1.50Å | |
| C16 | O25 | doub | 1.22Å | 1.24Å | |
| C17 | C18 | sing | 1.43Å | 1.44Å | |
| C17 | C19 | doub | 1.36Å | 1.36Å | |
| C18 | N26 | trip | 1.14Å | 1.15Å | |
| C19 | O20 | sing | 1.34Å | 1.36Å | |
| C19 | C21 | sing | 1.51Å | 1.51Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.1° | 119.9° |
| C2 | C1 | H11 | 119.5° | 120.0° |
| C1 | C2 | C3 | 118.8° | 120.1° |
| C1 | C2 | H21 | 120.6° | 119.9° |
| C6 | C1 | H11 | 119.4° | 120.1° |
| C1 | C6 | C5 | 119.5° | 119.9° |
| C1 | C6 | N15 | 116.7° | 120.1° |
| C3 | C2 | H21 | 120.6° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C2 | C3 | C11 | 121.5° | 119.9° |
| C4 | C3 | C11 | 118.9° | 120.0° |
| C3 | C4 | C5 | 122.0° | 120.1° |
| C3 | C4 | H41 | 119.0° | 119.9° |
| C3 | C11 | F12 | 112.2° | 109.5° |
| C3 | C11 | F13 | 105.4° | 109.5° |
| C3 | C11 | F14 | 106.4° | 109.5° |
| C5 | C4 | H41 | 119.0° | 120.0° |
| C4 | C5 | C6 | 118.9° | 119.9° |
| C4 | C5 | H51 | 120.6° | 120.1° |
| C6 | C5 | H51 | 120.5° | 120.1° |
| C5 | C6 | N15 | 123.7° | 120.0° |
| C6 | N15 | C16 | 128.2° | 120.0° |
| C6 | N15 | HN11 | 115.9° | 120.0° |
| F12 | C11 | F13 | 109.6° | 109.4° |
| F12 | C11 | F14 | 123.4° | 109.5° |
| F13 | C11 | F14 | 97.7° | 109.5° |
| C16 | N15 | HN11 | 115.9° | 120.0° |
| N15 | C16 | C17 | 120.2° | 120.0° |
| N15 | C16 | O25 | 123.8° | 120.0° |
| C17 | C16 | O25 | 115.8° | 120.0° |
| C16 | C17 | C18 | 114.7° | 120.0° |
| C16 | C17 | C19 | 118.9° | 120.0° |
| C18 | C17 | C19 | 126.3° | 120.0° |
| C17 | C18 | N26 | 163.7° | 179.9° |
| C17 | C19 | O20 | 120.8° | 120.0° |
| C17 | C19 | C21 | 128.0° | 120.0° |
| O20 | C19 | C21 | 111.0° | 120.0° |
| C19 | O20 | HO20 | 109.5° | 117.0° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.4° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 179.7° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C11 | 178.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C2 | C1 | C6 | N15 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C6 | C1 | C2 | H21 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C1 | C6 | C5 | N15 | 179.3° | 180.0° |
| C1 | C6 | C5 | H51 | 179.3° | 179.9° |
| C1 | C6 | N15 | C16 | 158.6° | 33.3° |
| C1 | C6 | N15 | HN11 | 21.4° | 146.7° |
| H11 | C1 | C2 | C3 | 178.9° | 179.7° |
| H11 | C1 | C2 | H21 | 1.1° | 0.3° |
| H11 | C1 | C6 | C5 | 179.4° | 179.8° |
| H11 | C1 | C6 | N15 | 0.0° | 0.2° |
| C2 | C3 | C4 | C11 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | H41 | 179.0° | 180.0° |
| C2 | C3 | C11 | F12 | 137.7° | 90.0° |
| C2 | C3 | C11 | F13 | 18.6° | 150.0° |
| C2 | C3 | C11 | F14 | 84.5° | 30.0° |
| H21 | C2 | C3 | C4 | 179.7° | 179.9° |
| H21 | C2 | C3 | C11 | 1.5° | 0.0° |
| C3 | C4 | C5 | H41 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.1° |
| C3 | C4 | C5 | H51 | 178.5° | 180.0° |
| C4 | C3 | C11 | F12 | 41.0° | 90.0° |
| C4 | C3 | C11 | F13 | 160.2° | 30.0° |
| C4 | C3 | C11 | F14 | 96.8° | 150.0° |
| C11 | C3 | C4 | C5 | 179.8° | 180.0° |
| C11 | C3 | C4 | H41 | 0.2° | 0.0° |
| C3 | C11 | F12 | F13 | 116.7° | 120.0° |
| C3 | C11 | F12 | F14 | 129.5° | 120.0° |
| C3 | C11 | F13 | F14 | 109.4° | 120.0° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | N15 | 178.7° | 179.9° |
| H41 | C4 | C5 | C6 | 178.5° | 179.9° |
| H41 | C4 | C5 | H51 | 1.5° | 0.0° |
| C5 | C6 | N15 | C16 | 22.1° | 146.7° |
| C5 | C6 | N15 | HN11 | 157.9° | 33.3° |
| H51 | C5 | C6 | N15 | 1.3° | 0.0° |
| C6 | N15 | C16 | HN11 | 180.0° | 180.0° |
| C6 | N15 | C16 | C17 | 163.5° | 174.7° |
| C6 | N15 | C16 | O25 | 10.8° | 5.3° |
| F12 | C11 | F13 | F14 | 129.6° | 120.0° |
| N15 | C16 | C17 | O25 | 174.8° | 180.0° |
| N15 | C16 | C17 | C18 | 175.9° | 0.0° |
| N15 | C16 | C17 | C19 | 0.4° | 180.0° |
| HN11 | N15 | C16 | C17 | 16.4° | 5.3° |
| HN11 | N15 | C16 | O25 | 169.2° | 174.7° |
| C16 | C17 | C18 | C19 | 175.9° | 180.0° |
| C16 | C17 | C18 | N26 | 180.0° | 116.0° |
| C16 | C17 | C19 | O20 | 2.5° | 0.0° |
| C16 | C17 | C19 | C21 | 176.9° | 180.0° |
| O25 | C16 | C17 | C18 | 1.1° | 180.0° |
| O25 | C16 | C17 | C19 | 175.2° | 0.0° |
| C18 | C17 | C19 | O20 | 178.3° | 180.0° |
| C18 | C17 | C19 | C21 | 7.4° | 0.0° |
| C19 | C17 | C18 | N26 | 4.1° | 64.0° |
| C17 | C19 | O20 | C21 | 175.2° | 180.0° |
| C17 | C19 | O20 | HO20 | 180.0° | 180.0° |
| C17 | C19 | C21 | H211 | 180.0° | 0.0° |
| C17 | C19 | C21 | H212 | 60.0° | 120.0° |
| C17 | C19 | C21 | H213 | 60.0° | 120.0° |
| O20 | C19 | C21 | H211 | 5.2° | 180.0° |
| O20 | C19 | C21 | H212 | 125.2° | 60.0° |
| O20 | C19 | C21 | H213 | 114.8° | 60.0° |
| C21 | C19 | O20 | HO20 | 4.7° | 0.0° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H213 | 120.0° | 120.0° |
| C19 | C21 | H212 | H213 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
