XDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.33Å | 1.33Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 0.99Å | |
| C2 | C3 | sing | 1.50Å | 1.55Å | |
| C2 | O2 | doub | 1.21Å | 1.32Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HA | sing | 0.97Å | 0.99Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 126.3° | 124.1° |
| C2 | N1 | H1 | 116.8° | 117.9° |
| N1 | C2 | C3 | 118.7° | 123.6° |
| N1 | C2 | O2 | 122.6° | 118.3° |
| C6 | N1 | H1 | 116.8° | 118.0° |
| N1 | C6 | C5 | 112.7° | 110.5° |
| N1 | C6 | H6C1 | 108.7° | 109.3° |
| N1 | C6 | H6C2 | 107.6° | 109.3° |
| C3 | C2 | O2 | 118.7° | 118.2° |
| C2 | C3 | O3 | 109.8° | 109.4° |
| C2 | C3 | C4 | 113.6° | 109.9° |
| C2 | C3 | H3 | 107.5° | 109.4° |
| O3 | C3 | C4 | 112.4° | 109.4° |
| O3 | C3 | H3 | 108.8° | 109.3° |
| C3 | O3 | HA | 109.5° | 106.9° |
| C4 | C3 | H3 | 104.5° | 109.4° |
| C3 | C4 | C5 | 107.8° | 108.4° |
| C3 | C4 | H4C1 | 109.9° | 109.7° |
| C3 | C4 | H4C2 | 110.5° | 109.6° |
| C5 | C4 | H4C1 | 109.9° | 109.7° |
| C5 | C4 | H4C2 | 110.5° | 109.7° |
| C4 | C5 | C6 | 111.2° | 108.7° |
| C4 | C5 | H5C1 | 109.0° | 109.5° |
| C4 | C5 | H5C2 | 108.5° | 109.6° |
| H4C1 | C4 | H4C2 | 108.4° | 109.7° |
| C6 | C5 | H5C1 | 109.0° | 109.6° |
| C6 | C5 | H5C2 | 108.4° | 109.6° |
| C5 | C6 | H6C1 | 108.7° | 109.3° |
| C5 | C6 | H6C2 | 107.6° | 109.3° |
| H5C1 | C5 | H5C2 | 110.7° | 109.8° |
| H6C1 | C6 | H6C2 | 111.7° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 180.0° | 179.9° |
| N1 | C2 | C3 | O2 | 180.0° | 179.8° |
| N1 | C2 | C3 | O3 | 140.4° | 137.9° |
| N1 | C2 | C3 | C4 | 13.6° | 17.7° |
| N1 | C2 | C3 | H3 | 101.5° | 102.4° |
| C2 | N1 | C6 | C5 | 10.0° | 19.2° |
| C2 | N1 | C6 | H6C1 | 110.5° | 139.6° |
| C2 | N1 | C6 | H6C2 | 128.5° | 101.2° |
| C6 | N1 | C2 | C3 | 5.8° | 2.4° |
| C6 | N1 | C2 | O2 | 174.1° | 177.7° |
| N1 | C6 | C5 | C4 | 45.2° | 50.8° |
| N1 | C6 | C5 | H6C1 | 120.5° | 120.3° |
| N1 | C6 | C5 | H6C2 | 118.4° | 120.4° |
| N1 | C6 | C5 | H5C1 | 165.4° | 69.0° |
| N1 | C6 | C5 | H5C2 | 74.0° | 170.5° |
| N1 | C6 | H6C1 | H6C2 | 118.5° | 119.5° |
| H1 | N1 | C2 | C3 | 174.2° | 177.7° |
| H1 | N1 | C2 | O2 | 5.8° | 2.1° |
| H1 | N1 | C6 | C5 | 169.9° | 160.9° |
| H1 | N1 | C6 | H6C1 | 69.6° | 40.6° |
| H1 | N1 | C6 | H6C2 | 51.5° | 78.7° |
| C2 | C3 | O3 | C4 | 127.4° | 120.4° |
| C2 | C3 | O3 | H3 | 117.3° | 119.8° |
| C2 | C3 | C4 | H3 | 116.8° | 120.1° |
| C2 | C3 | O3 | HA | 84.2° | 59.8° |
| C2 | C3 | C4 | C5 | 46.3° | 48.9° |
| C2 | C3 | C4 | H4C1 | 166.1° | 168.7° |
| C2 | C3 | C4 | H4C2 | 74.4° | 70.8° |
| O2 | C2 | C3 | O3 | 39.7° | 42.3° |
| O2 | C2 | C3 | C4 | 166.4° | 162.4° |
| O2 | C2 | C3 | H3 | 78.5° | 77.4° |
| O3 | C3 | C4 | H3 | 117.8° | 119.7° |
| O3 | C3 | C4 | C5 | 171.7° | 169.0° |
| O3 | C3 | C4 | H4C1 | 68.5° | 71.1° |
| O3 | C3 | C4 | H4C2 | 51.0° | 49.3° |
| C4 | C3 | O3 | HA | 43.2° | 179.8° |
| C3 | C4 | C5 | H4C1 | 119.7° | 119.8° |
| C3 | C4 | C5 | H4C2 | 120.8° | 119.7° |
| C3 | C4 | H4C1 | H4C2 | 120.8° | 120.5° |
| C3 | C4 | C5 | C6 | 62.8° | 67.5° |
| C3 | C4 | C5 | H5C1 | 176.9° | 52.3° |
| C3 | C4 | C5 | H5C2 | 56.3° | 172.8° |
| H3 | C3 | O3 | HA | 158.5° | 60.0° |
| H3 | C3 | C4 | C5 | 70.5° | 71.2° |
| H3 | C3 | C4 | H4C1 | 49.3° | 48.6° |
| H3 | C3 | C4 | H4C2 | 168.8° | 169.1° |
| C5 | C4 | H4C1 | H4C2 | 120.8° | 120.5° |
| C4 | C5 | C6 | H5C1 | 120.2° | 119.7° |
| C4 | C5 | C6 | H5C2 | 119.2° | 119.8° |
| C4 | C5 | H5C1 | H5C2 | 119.2° | 120.4° |
| C4 | C5 | C6 | H6C1 | 75.3° | 171.1° |
| C4 | C5 | C6 | H6C2 | 163.6° | 69.6° |
| H4C1 | C4 | C5 | C6 | 177.5° | 172.7° |
| H4C1 | C4 | C5 | H5C1 | 57.2° | 67.5° |
| H4C1 | C4 | C5 | H5C2 | 63.4° | 52.9° |
| H4C2 | C4 | C5 | C6 | 57.9° | 52.2° |
| H4C2 | C4 | C5 | H5C1 | 62.3° | 172.0° |
| H4C2 | C4 | C5 | H5C2 | 177.1° | 67.6° |
| C6 | C5 | H5C1 | H5C2 | 119.2° | 120.5° |
| C5 | C6 | H6C1 | H6C2 | 118.5° | 119.5° |
| H5C1 | C5 | C6 | H6C1 | 44.9° | 51.4° |
| H5C1 | C5 | C6 | H6C2 | 76.1° | 170.7° |
| H5C2 | C5 | C6 | H6C1 | 165.5° | 69.1° |
| H5C2 | C5 | C6 | H6C2 | 44.4° | 50.1° |
