XXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C3 | sing | 1.74Å | 1.79Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.35Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C7 | sing | 1.34Å | 1.32Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | O1 | doub | 1.21Å | 1.41Å | |
| C7 | C | sing | 1.51Å | 1.41Å | |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.47Å | |
| C6 | CL1 | sing | 1.74Å | 1.77Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C3 | C4 | 119.5° | 119.9° |
| CL | C3 | C2 | 119.0° | 119.9° |
| C4 | C3 | C2 | 121.4° | 120.1° |
| C3 | C4 | C5 | 118.2° | 120.4° |
| C3 | C4 | H1 | 120.9° | 119.9° |
| C3 | C2 | N | 129.8° | 130.8° |
| C3 | C2 | C1 | 121.7° | 119.0° |
| C4 | C5 | C6 | 119.9° | 119.8° |
| C5 | C4 | H1 | 120.9° | 119.8° |
| C4 | C5 | H2 | 120.0° | 120.1° |
| N | C2 | C1 | 108.5° | 110.2° |
| C2 | N | C7 | 110.5° | 112.2° |
| C2 | N | H3 | 124.7° | 123.9° |
| C2 | C1 | C6 | 115.5° | 120.8° |
| C2 | C1 | C | 107.1° | 106.4° |
| N | C7 | O1 | 122.5° | 126.5° |
| N | C7 | C | 110.6° | 107.1° |
| C7 | N | H3 | 124.7° | 123.9° |
| C5 | C6 | C1 | 123.1° | 119.9° |
| C5 | C6 | CL1 | 116.6° | 120.1° |
| C6 | C5 | H2 | 120.0° | 120.0° |
| O1 | C7 | C | 126.8° | 126.4° |
| C7 | C | C1 | 103.2° | 104.1° |
| C7 | C | O | 105.9° | 110.5° |
| C7 | C | H4 | 113.7° | 110.5° |
| C6 | C1 | C | 137.3° | 132.9° |
| C1 | C6 | CL1 | 120.2° | 120.0° |
| C1 | C | O | 107.2° | 110.5° |
| C1 | C | H4 | 112.7° | 110.6° |
| O | C | H4 | 113.4° | 110.4° |
| C | O | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C3 | C4 | C2 | 179.9° | 179.5° |
| CL | C3 | C4 | C5 | 179.7° | 180.0° |
| CL | C3 | C2 | N | 0.2° | 0.3° |
| CL | C3 | C2 | C1 | 179.9° | 180.0° |
| CL | C3 | C4 | H1 | 0.2° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | N | 179.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.3° | 0.5° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | H2 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | N | C1 | 179.7° | 179.8° |
| C3 | C2 | N | C7 | 179.3° | 179.8° |
| C3 | C2 | C1 | C6 | 0.3° | 0.2° |
| C3 | C2 | C1 | C | 178.8° | 179.8° |
| C2 | C3 | C4 | H1 | 179.9° | 179.8° |
| C3 | C2 | N | H3 | 0.7° | 0.2° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | CL1 | 179.8° | 180.0° |
| C2 | N | C7 | H3 | 180.0° | 180.0° |
| C2 | N | C7 | O1 | 179.2° | 179.9° |
| C2 | N | C7 | C | 0.2° | 0.0° |
| N | C2 | C1 | C6 | 180.0° | 180.0° |
| N | C2 | C1 | C | 1.5° | 0.0° |
| C1 | C2 | N | C7 | 1.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C | C7 | 1.4° | 0.0° |
| C2 | C1 | C6 | C | 177.8° | 179.9° |
| C2 | C1 | C6 | CL1 | 179.4° | 180.0° |
| C2 | C1 | C | O | 112.9° | 118.7° |
| C1 | C2 | N | H3 | 178.9° | 180.0° |
| C2 | C1 | C | H4 | 121.7° | 118.7° |
| N | C7 | O1 | C | 178.9° | 179.9° |
| N | C7 | C | C1 | 0.8° | 0.0° |
| N | C7 | C | O | 113.2° | 118.7° |
| N | C7 | C | H4 | 121.6° | 118.7° |
| C5 | C6 | C1 | CL1 | 179.4° | 179.9° |
| C5 | C6 | C1 | C | 177.8° | 180.0° |
| C6 | C5 | C4 | H1 | 179.6° | 179.9° |
| O1 | C7 | C | C1 | 178.2° | 179.9° |
| O1 | C7 | C | O | 65.8° | 61.4° |
| O1 | C7 | N | H3 | 0.8° | 0.0° |
| O1 | C7 | C | H4 | 59.4° | 61.2° |
| C7 | C | C1 | C6 | 179.3° | 180.0° |
| C7 | C | C1 | O | 111.5° | 118.7° |
| C7 | C | C1 | H4 | 123.0° | 118.7° |
| C7 | C | O | H4 | 125.4° | 122.6° |
| C | C7 | N | H3 | 179.9° | 180.0° |
| C7 | C | O | H5 | 24.2° | 61.4° |
| C6 | C1 | C | O | 69.1° | 61.3° |
| C1 | C6 | C5 | H2 | 179.5° | 180.0° |
| C6 | C1 | C | H4 | 56.3° | 61.3° |
| C | C1 | C6 | CL1 | 1.6° | 0.1° |
| C1 | C | O | H4 | 125.0° | 122.7° |
| C1 | C | O | H5 | 133.8° | 176.1° |
| CL1 | C6 | C5 | H2 | 0.1° | 0.1° |
| H1 | C4 | C5 | H2 | 0.5° | 0.0° |
| H4 | C | O | H5 | 101.2° | 61.2° |
