CNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.17Å | |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 169.8° | 179.9° |
| C1 | C2 | C3 | 112.3° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C1 | C2 | H2A | 107.9° | 109.5° |
| C2 | C3 | C4 | 106.2° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C3 | C2 | H2A | 107.9° | 109.5° |
| C2 | C3 | H3 | 110.6° | 109.5° |
| C2 | C3 | H3A | 111.2° | 109.5° |
| C3 | C4 | C5 | 113.3° | 109.5° |
| C4 | C3 | H3 | 110.6° | 109.5° |
| C4 | C3 | H3A | 111.3° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C3 | C4 | H4A | 107.4° | 109.5° |
| C4 | C5 | C6 | 108.0° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C5 | C4 | H4A | 107.3° | 109.5° |
| C4 | C5 | H5 | 109.9° | 109.5° |
| C4 | C5 | H5A | 110.3° | 109.5° |
| C5 | C6 | C7 | 110.5° | 109.5° |
| C6 | C5 | H5 | 110.0° | 109.5° |
| C6 | C5 | H5A | 110.3° | 109.5° |
| C5 | C6 | H6 | 109.2° | 109.5° |
| C5 | C6 | H6A | 108.9° | 109.5° |
| C7 | C6 | H6 | 109.1° | 109.5° |
| C7 | C6 | H6A | 108.9° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.5° |
| C6 | C7 | H7B | 109.5° | 109.5° |
| H2 | C2 | H2A | 111.7° | 109.5° |
| H3 | C3 | H3A | 107.0° | 109.4° |
| H4 | C4 | H4A | 112.5° | 109.5° |
| H5 | C5 | H5A | 108.4° | 109.5° |
| H6 | C6 | H6A | 110.3° | 109.4° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.4° | 109.5° |
| H7A | C7 | H7B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 155.9° | 180.0° |
| N1 | C1 | C2 | H2 | 84.1° | 60.0° |
| N1 | C1 | C2 | H2A | 37.1° | 60.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 118.8° | 120.0° |
| C1 | C2 | C3 | C4 | 29.9° | 180.0° |
| C1 | C2 | H2 | H2A | 118.8° | 120.0° |
| C1 | C2 | C3 | H3 | 149.9° | 60.0° |
| C1 | C2 | C3 | H3A | 91.3° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 121.2° | 120.0° |
| C2 | C3 | C4 | C5 | 135.7° | 180.0° |
| C3 | C2 | H2 | H2A | 118.9° | 120.0° |
| C2 | C3 | H3 | H3A | 121.3° | 120.0° |
| C2 | C3 | C4 | H4 | 104.3° | 60.0° |
| C2 | C3 | C4 | H4A | 17.4° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 118.3° | 120.0° |
| C3 | C4 | C5 | C6 | 159.2° | 180.0° |
| C4 | C3 | C2 | H2 | 90.0° | 60.0° |
| C4 | C3 | C2 | H2A | 148.8° | 60.0° |
| C4 | C3 | H3 | H3A | 121.3° | 120.0° |
| C3 | C4 | H4 | H4A | 118.5° | 120.0° |
| C3 | C4 | C5 | H5 | 80.8° | 60.0° |
| C3 | C4 | C5 | H5A | 38.7° | 60.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.6° | 120.0° |
| C4 | C5 | C6 | C7 | 115.2° | 180.0° |
| C5 | C4 | C3 | H3 | 15.7° | 60.0° |
| C5 | C4 | C3 | H3A | 103.1° | 60.0° |
| C5 | C4 | H4 | H4A | 118.4° | 120.0° |
| C4 | C5 | H5 | H5A | 120.6° | 120.0° |
| C4 | C5 | C6 | H6 | 124.8° | 60.0° |
| C4 | C5 | C6 | H6A | 4.3° | 60.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 119.6° | 120.0° |
| C6 | C5 | C4 | H4 | 39.2° | 60.0° |
| C6 | C5 | C4 | H4A | 82.4° | 60.0° |
| C6 | C5 | H5 | H5A | 120.6° | 120.0° |
| C5 | C6 | H6 | H6A | 119.6° | 120.0° |
| C5 | C6 | C7 | H7 | 32.1° | 60.0° |
| C5 | C6 | C7 | H7A | 87.9° | 60.0° |
| C5 | C6 | C7 | H7B | 152.1° | 180.0° |
| C7 | C6 | C5 | H5 | 4.8° | 60.0° |
| C7 | C6 | C5 | H5A | 124.2° | 60.0° |
| C7 | C6 | H6 | H6A | 119.5° | 120.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7B | 120.0° | 120.0° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 30.0° | 180.0° |
| H2 | C2 | C3 | H3A | 148.7° | 60.0° |
| H2A | C2 | C3 | H3 | 91.3° | 60.0° |
| H2A | C2 | C3 | H3A | 27.5° | 180.0° |
| H3 | C3 | C4 | H4 | 135.7° | 180.0° |
| H3 | C3 | C4 | H4A | 102.6° | 60.0° |
| H3A | C3 | C4 | H4 | 16.9° | 60.0° |
| H3A | C3 | C4 | H4A | 138.6° | 180.0° |
| H4 | C4 | C5 | H5 | 159.2° | NaN° |
| H4 | C4 | C5 | H5A | 81.3° | 60.0° |
| H4A | C4 | C5 | H5 | 37.6° | 60.0° |
| H4A | C4 | C5 | H5A | 157.0° | NaN° |
| H5 | C5 | C6 | H6 | 115.2° | 180.0° |
| H5 | C5 | C6 | H6A | 124.3° | 60.0° |
| H5A | C5 | C6 | H6 | 4.2° | 60.0° |
| H5A | C5 | C6 | H6A | 116.2° | 180.0° |
| H6 | C6 | C7 | H7 | 152.2° | 180.0° |
| H6 | C6 | C7 | H7A | 32.1° | 60.0° |
| H6 | C6 | C7 | H7B | 87.9° | 60.0° |
| H6A | C6 | C7 | H7 | 87.4° | 60.0° |
| H6A | C6 | C7 | H7A | 152.5° | 180.0° |
| H6A | C6 | C7 | H7B | 32.5° | 60.0° |
| H7 | C7 | H7A | H7B | 119.9° | 120.0° |
