NXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | N8 | sing | 1.21Å | 1.42Å | Aromatic |
| O9 | C5 | sing | 1.34Å | 1.38Å | Aromatic |
| N8 | C7 | doub | 1.30Å | 1.35Å | Aromatic |
| N4 | C5 | sing | 1.39Å | 1.39Å | |
| N4 | C2 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| F12 | C10 | sing | 1.40Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | F13 | sing | 1.40Å | 1.33Å | |
| C10 | F11 | sing | 1.40Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | O9 | C5 | 109.6° | 111.5° |
| O9 | N8 | C7 | 105.6° | 111.8° |
| O9 | C5 | N4 | 126.3° | 126.9° |
| O9 | C5 | C6 | 106.9° | 106.2° |
| N8 | C7 | C6 | 110.5° | 106.5° |
| N8 | C7 | C10 | 120.8° | 126.7° |
| C5 | N4 | C2 | 127.5° | 120.0° |
| N4 | C5 | C6 | 126.8° | 126.9° |
| C5 | N4 | H4 | 116.3° | 120.0° |
| N4 | C2 | C1 | 115.7° | 120.0° |
| N4 | C2 | O3 | 122.5° | 120.1° |
| C2 | N4 | H4 | 116.3° | 120.1° |
| C5 | C6 | C7 | 107.4° | 103.9° |
| C5 | C6 | H5 | 126.3° | 128.1° |
| F12 | C10 | C7 | 112.4° | 109.5° |
| F12 | C10 | F13 | 106.2° | 109.5° |
| F12 | C10 | F11 | 106.3° | 109.5° |
| C1 | C2 | O3 | 121.8° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C6 | C7 | C10 | 128.8° | 126.7° |
| C7 | C6 | H5 | 126.3° | 128.0° |
| C7 | C10 | F13 | 112.5° | 109.5° |
| C7 | C10 | F11 | 112.4° | 109.5° |
| F13 | C10 | F11 | 106.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | O9 | C5 | N4 | 179.8° | 179.8° |
| N8 | O9 | C5 | C6 | 0.2° | 0.5° |
| O9 | N8 | C7 | C6 | 0.1° | 0.3° |
| O9 | N8 | C7 | C10 | 179.4° | 179.7° |
| C5 | O9 | N8 | C7 | 0.2° | 0.5° |
| O9 | C5 | N4 | C6 | 179.9° | 179.6° |
| O9 | C5 | N4 | C2 | 162.5° | 0.4° |
| O9 | C5 | C6 | C7 | 0.1° | 0.3° |
| O9 | C5 | N4 | H4 | 17.5° | 179.7° |
| O9 | C5 | C6 | H5 | 179.9° | 179.8° |
| N8 | C7 | C6 | C5 | 0.0° | 0.0° |
| N8 | C7 | C10 | F12 | 71.4° | 150.0° |
| N8 | C7 | C6 | C10 | 179.5° | 180.0° |
| N8 | C7 | C10 | F13 | 48.4° | 90.0° |
| N8 | C7 | C10 | F11 | 168.7° | 30.0° |
| N8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C5 | N4 | C2 | H4 | 180.0° | 180.0° |
| C5 | N4 | C2 | C1 | 178.1° | 180.0° |
| N4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | N4 | C2 | O3 | 1.9° | 0.0° |
| N4 | C5 | C6 | H5 | 0.1° | 0.1° |
| C2 | N4 | C5 | C6 | 17.5° | 180.0° |
| N4 | C2 | C1 | O3 | 180.0° | 179.9° |
| N4 | C2 | C1 | H1 | 180.0° | 90.0° |
| N4 | C2 | C1 | H2 | 60.0° | 30.0° |
| N4 | C2 | C1 | H3 | 60.0° | 150.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C10 | 179.5° | 180.0° |
| C6 | C5 | N4 | H4 | 162.5° | 0.0° |
| F12 | C10 | C7 | C6 | 108.0° | 30.0° |
| F12 | C10 | C7 | F13 | 119.9° | 120.0° |
| F12 | C10 | C7 | F11 | 119.8° | 120.0° |
| F12 | C10 | F13 | F11 | 113.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | N4 | H4 | 1.9° | 0.1° |
| C6 | C7 | C10 | F13 | 132.1° | 90.0° |
| C6 | C7 | C10 | F11 | 11.8° | 150.0° |
| C7 | C10 | F13 | F11 | 123.6° | 120.0° |
| C10 | C7 | C6 | H5 | 0.5° | 0.1° |
| O3 | C2 | C1 | H1 | 0.0° | 90.0° |
| O3 | C2 | C1 | H2 | 120.0° | 150.0° |
| O3 | C2 | C1 | H3 | 120.0° | 30.1° |
| O3 | C2 | N4 | H4 | 178.1° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
