0TI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| F | C5 | sing | 1.35Å | 1.36Å | |
| N | C2 | sing | 1.40Å | 1.39Å | |
| N | C7 | sing | 1.34Å | 1.35Å | |
| O | C7 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.56Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 118.3° | 120.4° |
| C | C1 | C2 | 119.5° | 120.2° |
| C1 | C | H | 120.8° | 119.8° |
| C | C1 | H1 | 120.3° | 119.9° |
| C | C5 | F | 118.2° | 120.1° |
| C | C5 | C4 | 123.6° | 119.7° |
| C5 | C | H | 120.8° | 119.8° |
| F | C5 | C4 | 118.1° | 120.1° |
| C2 | N | C7 | 111.9° | 112.2° |
| N | C2 | C1 | 129.8° | 130.8° |
| N | C2 | C3 | 109.3° | 110.2° |
| C2 | N | HN | 124.1° | 123.9° |
| N | C7 | O | 126.0° | 126.4° |
| N | C7 | C6 | 108.6° | 107.2° |
| C7 | N | HN | 124.0° | 123.9° |
| O | C7 | C6 | 125.0° | 126.4° |
| C1 | C2 | C3 | 120.9° | 119.0° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| O1 | C6 | C3 | 120.6° | 110.5° |
| O1 | C6 | C7 | 112.2° | 110.5° |
| C6 | O1 | HO1 | 109.5° | 113.9° |
| O1 | C6 | H6 | 108.7° | 110.5° |
| C2 | C3 | C4 | 119.8° | 120.8° |
| C2 | C3 | C6 | 109.0° | 106.4° |
| C4 | C3 | C6 | 130.7° | 132.8° |
| C3 | C4 | C5 | 117.8° | 119.9° |
| C3 | C4 | H4 | 121.0° | 120.1° |
| C3 | C6 | C7 | 100.2° | 104.0° |
| C3 | C6 | H6 | 107.3° | 110.5° |
| C5 | C4 | H4 | 121.1° | 120.0° |
| C7 | C6 | H6 | 106.9° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H | 180.0° | 179.7° |
| C1 | C | C5 | F | 177.5° | 180.0° |
| C | C1 | C2 | N | 179.4° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C | C5 | C4 | 0.3° | 0.1° |
| C | C5 | F | C4 | 177.9° | 179.9° |
| C5 | C | C1 | C2 | 1.5° | 0.0° |
| C | C5 | C4 | C3 | 2.3° | 0.1° |
| C5 | C | C1 | H1 | 178.5° | 180.0° |
| C | C5 | C4 | H4 | 177.7° | 180.0° |
| F | C5 | C4 | C3 | 175.5° | 180.0° |
| F | C5 | C | H | 2.5° | 0.3° |
| F | C5 | C4 | H4 | 4.5° | 0.1° |
| C2 | N | C7 | HN | 180.0° | 180.0° |
| C2 | N | C7 | O | 173.6° | 179.9° |
| N | C2 | C1 | C3 | 178.2° | 179.9° |
| N | C2 | C3 | C4 | 177.7° | 179.9° |
| N | C2 | C3 | C6 | 9.4° | 0.0° |
| C2 | N | C7 | C6 | 0.3° | 0.0° |
| N | C2 | C1 | H1 | 0.6° | 0.1° |
| N | C7 | O | C6 | 172.2° | 179.9° |
| C7 | N | C2 | C1 | 175.9° | 179.9° |
| N | C7 | C6 | O1 | 134.8° | 118.6° |
| C7 | N | C2 | C3 | 5.8° | 0.0° |
| N | C7 | C6 | C3 | 5.5° | 0.0° |
| N | C7 | C6 | H6 | 106.2° | 118.7° |
| O | C7 | C6 | O1 | 51.9° | 61.4° |
| O | C7 | C6 | C3 | 178.9° | 180.0° |
| O | C7 | N | HN | 6.4° | 0.1° |
| O | C7 | C6 | H6 | 67.1° | 61.3° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C1 | C2 | C3 | C6 | 172.1° | 180.0° |
| C2 | C1 | C | H | 178.5° | 179.6° |
| C1 | C2 | N | HN | 4.1° | 0.1° |
| O1 | C6 | C3 | C2 | 132.4° | 118.7° |
| O1 | C6 | C3 | C4 | 55.7° | 61.3° |
| O1 | C6 | C3 | C7 | 123.5° | 118.6° |
| O1 | C6 | C3 | H6 | 125.0° | 122.6° |
| O1 | C6 | C7 | H6 | 119.0° | 122.7° |
| C2 | C3 | C4 | C6 | 171.1° | 180.0° |
| C2 | C3 | C4 | C5 | 2.5° | 0.1° |
| C2 | C3 | C6 | C7 | 8.9° | 0.0° |
| C3 | C2 | N | HN | 174.2° | 180.0° |
| C3 | C2 | C1 | H1 | 178.8° | 180.0° |
| C2 | C3 | C4 | H4 | 177.5° | 180.0° |
| C2 | C3 | C6 | H6 | 102.6° | 118.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C6 | C7 | 179.3° | 179.9° |
| C4 | C3 | C6 | H6 | 69.3° | 61.3° |
| C6 | C3 | C4 | C5 | 168.6° | 180.0° |
| C3 | C6 | C7 | H6 | 111.8° | 118.7° |
| C3 | C6 | O1 | HO1 | 136.4° | 180.0° |
| C6 | C3 | C4 | H4 | 11.4° | 0.1° |
| C4 | C5 | C | H | 179.7° | 179.7° |
| C6 | C7 | N | HN | 179.7° | 180.0° |
| C7 | C6 | O1 | HO1 | 18.8° | 65.4° |
| H | C | C1 | H1 | 1.5° | 0.3° |
| HO1 | O1 | C6 | H6 | 99.2° | 57.4° |
