296
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| C6 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| N10 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 1.01Å | 1.00Å | |
| N10 | HN1A | sing | 1.01Å | 1.00Å | |
| C11 | F1 | sing | 1.40Å | 1.35Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | F2 | sing | 1.40Å | 1.35Å | |
| O13 | C12 | doub | 1.21Å | 1.25Å | |
| C12 | O14 | sing | 1.34Å | 1.25Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H1A | 109.5° | 109.4° |
| O2 | C1 | H1B | 109.4° | 109.5° |
| C1 | O2 | C3 | 109.5° | 117.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| O2 | C3 | C6 | 119.9° | 120.1° |
| O2 | C3 | C4 | 120.4° | 120.1° |
| C6 | C3 | C4 | 119.8° | 119.9° |
| C3 | C6 | C7 | 120.2° | 120.0° |
| C3 | C6 | H6 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.1° |
| C4 | C5 | C8 | 119.9° | 120.1° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C8 | C5 | H5 | 120.1° | 120.0° |
| C5 | C8 | C7 | 120.1° | 120.1° |
| C5 | C8 | C9 | 120.7° | 119.9° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.1° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C8 | C7 | H7 | 120.0° | 119.9° |
| C7 | C8 | C9 | 119.3° | 120.0° |
| C8 | C9 | N10 | 109.5° | 109.5° |
| C8 | C9 | C11 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.4° | 109.5° |
| N10 | C9 | C11 | 109.5° | 109.4° |
| N10 | C9 | H9 | 109.5° | 109.5° |
| C9 | N10 | HN10 | 109.5° | 111.0° |
| C9 | N10 | HN1A | 109.5° | 111.0° |
| C11 | C9 | H9 | 109.4° | 109.4° |
| C9 | C11 | F1 | 109.5° | 109.5° |
| C9 | C11 | C12 | 109.5° | 109.4° |
| C9 | C11 | F2 | 109.4° | 109.5° |
| HN10 | N10 | HN1A | 109.5° | 111.0° |
| F1 | C11 | C12 | 109.4° | 109.5° |
| F1 | C11 | F2 | 109.5° | 109.5° |
| C12 | C11 | F2 | 109.5° | 109.5° |
| C11 | C12 | O13 | 123.0° | 120.0° |
| C11 | C12 | O14 | 117.0° | 120.0° |
| O13 | C12 | O14 | 120.0° | 120.0° |
| C12 | O14 | HO14 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H1 | H1A | 120.0° | 120.0° |
| O2 | C1 | H1 | H1B | 120.0° | 120.1° |
| O2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | O2 | C3 | C6 | 88.5° | 0.3° |
| C1 | O2 | C3 | C4 | 90.5° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | O2 | C3 | 105.3° | 60.0° |
| H1A | C1 | O2 | C3 | 14.7° | 60.0° |
| H1B | C1 | O2 | C3 | 134.7° | 180.0° |
| O2 | C3 | C6 | C4 | 179.0° | 179.8° |
| O2 | C3 | C4 | C5 | 178.9° | 180.0° |
| O2 | C3 | C4 | H4 | 1.1° | 0.0° |
| O2 | C3 | C6 | C7 | 178.9° | 180.0° |
| O2 | C3 | C6 | H6 | 1.0° | 0.0° |
| C6 | C3 | C4 | C5 | 0.1° | 0.2° |
| C6 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C6 | C7 | H6 | 180.0° | 179.9° |
| C3 | C6 | C7 | C8 | 0.2° | 0.1° |
| C3 | C6 | C7 | H7 | 179.8° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | C6 | C7 | 0.1° | 0.2° |
| C4 | C3 | C6 | H6 | 179.9° | 179.7° |
| C4 | C5 | C8 | H5 | 180.0° | 179.9° |
| C4 | C5 | C8 | C7 | 0.3° | 0.3° |
| C4 | C5 | C8 | C9 | 177.9° | 179.9° |
| H4 | C4 | C5 | C8 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C8 | C7 | C6 | 0.4° | 0.3° |
| C5 | C8 | C7 | C9 | 178.2° | 179.7° |
| C5 | C8 | C7 | H7 | 179.6° | 179.7° |
| C5 | C8 | C9 | N10 | 96.2° | 40.3° |
| C5 | C8 | C9 | C11 | 23.9° | 79.7° |
| C5 | C8 | C9 | H9 | 143.9° | 160.3° |
| H5 | C5 | C8 | C7 | 179.7° | 179.8° |
| H5 | C5 | C8 | C9 | 2.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 177.8° | 179.9° |
| H6 | C6 | C7 | C8 | 179.8° | 180.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| C7 | C8 | C9 | N10 | 85.6° | 140.0° |
| C7 | C8 | C9 | C11 | 154.3° | 100.0° |
| C7 | C8 | C9 | H9 | 34.3° | 20.0° |
| H7 | C7 | C8 | C9 | 2.2° | 0.1° |
| C8 | C9 | N10 | C11 | 120.1° | 120.0° |
| C8 | C9 | N10 | H9 | 119.9° | 120.1° |
| C8 | C9 | C11 | H9 | 120.0° | 120.0° |
| C8 | C9 | N10 | HN10 | 105.5° | 63.9° |
| C8 | C9 | N10 | HN1A | 134.5° | 60.0° |
| C8 | C9 | C11 | F1 | 43.0° | 60.0° |
| C8 | C9 | C11 | C12 | 163.0° | 180.0° |
| C8 | C9 | C11 | F2 | 77.0° | 60.0° |
| N10 | C9 | C11 | H9 | 120.0° | 120.0° |
| C9 | N10 | HN10 | HN1A | 120.0° | 123.9° |
| N10 | C9 | C11 | F1 | 163.0° | 60.0° |
| N10 | C9 | C11 | C12 | 77.0° | 60.0° |
| N10 | C9 | C11 | F2 | 43.0° | 180.0° |
| C11 | C9 | N10 | HN10 | 14.6° | 176.1° |
| C11 | C9 | N10 | HN1A | 105.5° | 60.0° |
| C9 | C11 | F1 | C12 | 120.0° | 120.0° |
| C9 | C11 | F1 | F2 | 120.0° | 120.0° |
| C9 | C11 | C12 | F2 | 119.9° | 120.0° |
| C9 | C11 | C12 | O13 | 10.7° | 25.0° |
| C9 | C11 | C12 | O14 | 170.5° | 155.0° |
| H9 | C9 | N10 | HN10 | 134.5° | 56.1° |
| H9 | C9 | N10 | HN1A | 14.5° | 180.0° |
| H9 | C9 | C11 | F1 | 77.0° | 180.0° |
| H9 | C9 | C11 | C12 | 43.0° | 60.0° |
| H9 | C9 | C11 | F2 | 163.0° | 60.0° |
| F1 | C11 | C12 | F2 | 120.0° | 120.0° |
| F1 | C11 | C12 | O13 | 109.4° | 95.0° |
| F1 | C11 | C12 | O14 | 69.4° | 84.9° |
| C11 | C12 | O13 | O14 | 178.8° | 179.9° |
| C11 | C12 | O14 | HO14 | 178.9° | 180.0° |
| F2 | C11 | C12 | O13 | 130.6° | 145.0° |
| F2 | C11 | C12 | O14 | 50.6° | 35.1° |
| O13 | C12 | O14 | HO14 | 0.0° | 0.1° |
