O1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.42Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| N | C3 | sing | 1.35Å | 1.36Å | |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| C3 | C1 | sing | 1.51Å | 1.53Å | |
| F | C2 | sing | 1.40Å | 1.35Å | |
| C2 | F1 | sing | 1.40Å | 1.34Å | |
| C2 | O | sing | 1.43Å | 1.36Å | |
| C1 | O | sing | 1.43Å | 1.44Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C5 | 117.3° | 121.8° |
| N1 | C6 | C7 | 123.6° | 120.9° |
| N1 | C6 | H2 | 118.2° | 119.5° |
| N1 | C5 | C4 | 123.6° | 120.7° |
| N1 | C5 | H1 | 118.2° | 119.7° |
| C6 | C7 | C8 | 119.7° | 119.3° |
| C7 | C6 | H2 | 118.2° | 119.6° |
| C6 | C7 | H3 | 120.2° | 120.3° |
| C5 | C4 | C8 | 118.4° | 119.0° |
| C5 | C4 | N | 121.5° | 120.5° |
| C4 | C5 | H1 | 118.2° | 119.6° |
| C7 | C8 | C4 | 117.4° | 118.3° |
| C7 | C8 | C9 | 120.5° | 120.8° |
| C8 | C7 | H3 | 120.1° | 120.4° |
| C8 | C4 | N | 120.1° | 120.5° |
| C4 | C8 | C9 | 122.0° | 120.8° |
| C4 | N | C3 | 127.9° | 120.0° |
| C4 | N | H9 | 116.1° | 120.0° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.4° |
| N | C3 | O1 | 124.3° | 120.0° |
| N | C3 | C1 | 115.1° | 120.0° |
| C3 | N | H9 | 116.0° | 120.0° |
| O1 | C3 | C1 | 120.6° | 119.9° |
| C3 | C1 | O | 110.8° | 109.5° |
| C3 | C1 | C | 112.2° | 109.5° |
| C3 | C1 | H4 | 108.9° | 109.5° |
| F | C2 | F1 | 103.5° | 109.4° |
| F | C2 | O | 107.5° | 109.5° |
| F | C2 | H5 | 112.6° | 109.5° |
| F1 | C2 | O | 107.6° | 109.5° |
| F1 | C2 | H5 | 112.8° | 109.5° |
| C2 | O | C1 | 116.1° | 114.0° |
| O | C2 | H5 | 112.3° | 109.5° |
| O | C1 | C | 105.8° | 109.4° |
| O | C1 | H4 | 110.0° | 109.5° |
| C | C1 | H4 | 109.1° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.4° | 109.5° |
| C1 | C | H8 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | N1 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | N1 | C5 | H1 | 179.2° | 180.0° |
| N1 | C6 | C7 | H3 | 179.7° | 180.0° |
| C5 | N1 | C6 | C7 | 1.6° | 0.0° |
| N1 | C5 | C4 | H1 | 180.0° | 180.0° |
| N1 | C5 | C4 | C8 | 1.3° | 0.1° |
| N1 | C5 | C4 | N | 176.5° | 180.0° |
| C5 | N1 | C6 | H2 | 178.4° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C4 | 1.9° | 0.1° |
| C6 | C7 | C8 | C9 | 173.9° | 180.0° |
| C5 | C4 | C8 | C7 | 2.6° | 0.1° |
| C5 | C4 | C8 | N | 177.8° | 179.9° |
| C5 | C4 | C8 | C9 | 173.2° | 180.0° |
| C5 | C4 | N | C3 | 82.0° | 34.6° |
| C5 | C4 | N | H9 | 98.0° | 145.4° |
| C7 | C8 | C4 | C9 | 175.7° | 179.9° |
| C7 | C8 | C4 | N | 175.2° | 180.0° |
| C8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C7 | C8 | C9 | H10 | 92.2° | 90.0° |
| C7 | C8 | C9 | H11 | 147.9° | 30.0° |
| C7 | C8 | C9 | H12 | 27.8° | 150.0° |
| C8 | C4 | N | C3 | 100.3° | 145.5° |
| C8 | C4 | C5 | H1 | 178.7° | 179.9° |
| C4 | C8 | C7 | H3 | 178.2° | 180.0° |
| C8 | C4 | N | H9 | 79.7° | 34.5° |
| C4 | C8 | C9 | H10 | 92.3° | 90.1° |
| C4 | C8 | C9 | H11 | 27.7° | 149.9° |
| C4 | C8 | C9 | H12 | 147.7° | 29.9° |
| N | C4 | C8 | C9 | 9.1° | 0.0° |
| C4 | N | C3 | H9 | 180.0° | 180.0° |
| C4 | N | C3 | O1 | 6.5° | 4.4° |
| C4 | N | C3 | C1 | 171.5° | 175.6° |
| N | C4 | C5 | H1 | 3.5° | 0.0° |
| C9 | C8 | C7 | H3 | 6.1° | 0.0° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H12 | 120.0° | 119.9° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| N | C3 | O1 | C1 | 177.9° | 180.0° |
| N | C3 | C1 | O | 165.3° | 180.0° |
| N | C3 | C1 | C | 76.7° | 60.0° |
| N | C3 | C1 | H4 | 44.1° | 60.0° |
| O1 | C3 | C1 | O | 12.8° | 0.0° |
| O1 | C3 | C1 | C | 105.2° | 120.0° |
| O1 | C3 | C1 | H4 | 134.0° | 120.0° |
| O1 | C3 | N | H9 | 173.5° | 175.6° |
| C3 | C1 | O | C2 | 98.4° | 150.0° |
| C3 | C1 | O | C | 121.9° | 120.0° |
| C3 | C1 | O | H4 | 120.5° | 120.0° |
| C3 | C1 | C | H4 | 120.7° | 120.0° |
| C3 | C1 | C | H6 | 180.0° | 60.0° |
| C3 | C1 | C | H7 | 60.0° | 60.0° |
| C3 | C1 | C | H8 | 60.0° | 180.0° |
| C1 | C3 | N | H9 | 8.5° | 4.4° |
| F | C2 | F1 | O | 113.7° | 120.0° |
| F | C2 | F1 | H5 | 121.9° | 120.0° |
| F | C2 | O | H5 | 124.4° | 120.0° |
| F | C2 | O | C1 | 154.1° | 60.0° |
| F1 | C2 | O | H5 | 124.7° | 120.0° |
| F1 | C2 | O | C1 | 95.0° | 60.0° |
| C2 | O | C1 | C | 139.7° | 90.0° |
| C2 | O | C1 | H4 | 22.1° | 30.0° |
| O | C1 | C | H4 | 118.3° | 120.0° |
| C1 | O | C2 | H5 | 29.7° | 180.0° |
| O | C1 | C | H6 | 59.1° | 60.1° |
| O | C1 | C | H7 | 61.0° | 180.0° |
| O | C1 | C | H8 | 179.1° | 60.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.1° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H4 | C1 | C | H6 | 59.3° | 180.0° |
| H4 | C1 | C | H7 | 179.3° | 60.0° |
| H4 | C1 | C | H8 | 60.7° | 59.9° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
