MHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C7 | sing | 1.47Å | 1.50Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | S3 | sing | 1.81Å | 1.83Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| S3 | CM | sing | 1.81Å | 1.80Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C4 | C8 | sing | 1.53Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.58Å | |
| 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 | C8 | sing | 1.53Å | 1.59Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| CM | HM | sing | 1.09Å | 1.10Å | |
| CM | HMA | sing | 1.09Å | 1.10Å | |
| CM | HMB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C7 | 109.9° | 111.1° |
| C6 | N1 | C2 | 109.3° | 111.0° |
| N1 | C6 | C5 | 111.9° | 109.3° |
| N1 | C6 | H6 | 108.8° | 109.5° |
| N1 | C6 | H6A | 108.8° | 109.5° |
| C7 | N1 | C2 | 109.5° | 111.1° |
| N1 | C7 | C8 | 110.7° | 109.3° |
| N1 | C7 | H7 | 109.2° | 109.5° |
| N1 | C7 | H7A | 109.1° | 109.5° |
| N1 | C2 | C3 | 111.6° | 109.4° |
| N1 | C2 | H2 | 109.0° | 109.5° |
| N1 | C2 | H2A | 108.9° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C3 | C2 | H2A | 108.9° | 109.5° |
| C2 | C3 | C4 | 108.2° | 108.8° |
| C2 | C3 | S3 | 108.5° | 109.6° |
| C2 | C3 | H3 | 109.7° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| C4 | C3 | S3 | 113.4° | 109.6° |
| C4 | C3 | H3 | 110.1° | 109.7° |
| C3 | C4 | C5 | 110.7° | 108.6° |
| C3 | C4 | C8 | 105.9° | 108.7° |
| C3 | C4 | H4 | 110.3° | 110.1° |
| S3 | C3 | H3 | 106.9° | 109.6° |
| C3 | S3 | CM | 97.3° | 103.0° |
| S3 | CM | HM | 109.5° | 109.4° |
| S3 | CM | HMA | 109.5° | 109.5° |
| S3 | CM | HMB | 109.4° | 109.5° |
| C5 | C4 | C8 | 109.8° | 108.6° |
| C5 | C4 | H4 | 110.1° | 110.7° |
| C4 | C5 | C6 | 107.5° | 108.8° |
| C4 | C5 | H5 | 109.9° | 109.6° |
| C4 | C5 | H5A | 110.0° | 109.6° |
| C8 | C4 | H4 | 110.0° | 110.1° |
| C4 | C8 | C7 | 108.2° | 108.8° |
| C4 | C8 | H8 | 109.8° | 109.6° |
| C4 | C8 | H8A | 109.8° | 109.6° |
| C6 | C5 | H5 | 110.0° | 109.5° |
| C6 | C5 | H5A | 110.0° | 109.7° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C5 | C6 | H6A | 108.9° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.6° |
| H6 | C6 | H6A | 109.5° | 109.6° |
| C8 | C7 | H7 | 109.2° | 109.5° |
| C8 | C7 | H7A | 109.2° | 109.5° |
| C7 | C8 | H8 | 109.8° | 109.5° |
| C7 | C8 | H8A | 109.8° | 109.6° |
| H7 | C7 | H7A | 109.5° | 109.6° |
| H8 | C8 | H8A | 109.5° | 109.7° |
| HM | CM | HMA | 109.5° | 109.5° |
| HM | CM | HMB | 109.5° | 109.5° |
| HMA | CM | HMB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C7 | C2 | 120.1° | 124.0° |
| C6 | N1 | C2 | C3 | 59.3° | 62.1° |
| C6 | N1 | C2 | H2 | 179.6° | 177.9° |
| C6 | N1 | C2 | H2A | 61.0° | 57.9° |
| N1 | C6 | C5 | C4 | 4.3° | 0.1° |
| N1 | C6 | C5 | H6 | 120.4° | 119.9° |
| N1 | C6 | C5 | H6A | 120.3° | 120.0° |
| N1 | C6 | C5 | H5 | 115.3° | 119.7° |
| N1 | C6 | C5 | H5A | 124.1° | 119.9° |
| N1 | C6 | H6 | H6A | 118.9° | 120.1° |
| C6 | N1 | C7 | C8 | 63.4° | 62.0° |
| C6 | N1 | C7 | H7 | 56.8° | 57.9° |
| C6 | N1 | C7 | H7A | 176.4° | 178.0° |
| C7 | N1 | C2 | C3 | 61.1° | 62.0° |
| C7 | N1 | C2 | H2 | 59.2° | 58.0° |
| C7 | N1 | C2 | H2A | 178.6° | 178.0° |
| N1 | C7 | C8 | C4 | 5.9° | 0.0° |
| C7 | N1 | C6 | C5 | 57.8° | 62.0° |
| C7 | N1 | C6 | H6 | 178.1° | 178.1° |
| C7 | N1 | C6 | H6A | 62.6° | 57.9° |
| N1 | C7 | C8 | H7 | 120.2° | 120.0° |
| N1 | C7 | C8 | H7A | 120.2° | 119.9° |
| N1 | C7 | H7 | H7A | 119.4° | 120.1° |
| N1 | C7 | C8 | H8 | 113.8° | 119.8° |
| N1 | C7 | C8 | H8A | 125.7° | 119.8° |
| N1 | C2 | C3 | H2 | 120.3° | 120.0° |
| N1 | C2 | C3 | H2A | 120.3° | 120.0° |
| N1 | C2 | H2 | H2A | 119.0° | 120.0° |
| N1 | C2 | C3 | C4 | 0.7° | 0.0° |
| N1 | C2 | C3 | S3 | 122.8° | 119.9° |
| N1 | C2 | C3 | H3 | 120.8° | 119.9° |
| C2 | N1 | C6 | C5 | 62.4° | 62.1° |
| C2 | N1 | C6 | H6 | 58.0° | 57.9° |
| C2 | N1 | C6 | H6A | 177.3° | 178.0° |
| C2 | N1 | C7 | C8 | 56.6° | 62.0° |
| C2 | N1 | C7 | H7 | 176.8° | 178.1° |
| C2 | N1 | C7 | H7A | 63.6° | 57.9° |
| C3 | C2 | H2 | H2A | 119.0° | 120.0° |
| C2 | C3 | C4 | S3 | 120.4° | 119.8° |
| C2 | C3 | C4 | H3 | 119.8° | 119.8° |
| C2 | C3 | S3 | H3 | 118.2° | 120.2° |
| C2 | C3 | S3 | CM | 179.1° | 65.0° |
| C2 | C3 | C4 | C5 | 58.6° | 59.0° |
| C2 | C3 | C4 | C8 | 60.3° | 59.0° |
| C2 | C3 | C4 | H4 | 179.3° | 179.6° |
| H2 | C2 | C3 | C4 | 119.6° | 120.0° |
| H2 | C2 | C3 | S3 | 116.9° | 120.1° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| H2A | C2 | C3 | C4 | 121.0° | 120.0° |
| H2A | C2 | C3 | S3 | 2.5° | 0.1° |
| H2A | C2 | C3 | H3 | 118.9° | 120.1° |
| C4 | C3 | S3 | H3 | 121.5° | 120.4° |
| C4 | C3 | S3 | CM | 60.6° | 175.6° |
| C3 | C4 | C5 | C8 | 116.5° | 118.0° |
| C3 | C4 | C5 | H4 | 122.2° | 121.0° |
| C3 | C4 | C8 | H4 | 119.2° | 120.7° |
| C3 | C4 | C5 | C6 | 55.6° | 58.9° |
| C3 | C4 | C5 | H5 | 175.3° | 178.7° |
| C3 | C4 | C5 | H5A | 64.1° | 61.0° |
| C3 | C4 | C8 | C7 | 64.2° | 58.9° |
| C3 | C4 | C8 | H8 | 55.6° | 60.8° |
| C3 | C4 | C8 | H8A | 176.0° | 178.8° |
| S3 | C3 | C4 | C5 | 61.8° | 60.9° |
| S3 | C3 | C4 | C8 | 179.2° | 178.8° |
| S3 | C3 | C4 | H4 | 60.3° | 60.6° |
| C3 | S3 | CM | HM | 180.0° | 180.0° |
| C3 | S3 | CM | HMA | 60.0° | 60.0° |
| C3 | S3 | CM | HMB | 60.0° | 60.0° |
| H3 | C3 | S3 | CM | 60.9° | 55.2° |
| H3 | C3 | C4 | C5 | 178.5° | 178.8° |
| H3 | C3 | C4 | C8 | 59.5° | 60.8° |
| H3 | C3 | C4 | H4 | 59.5° | 59.8° |
| S3 | CM | HM | HMA | 120.0° | 120.0° |
| S3 | CM | HM | HMB | 120.0° | 120.0° |
| S3 | CM | HMA | HMB | 120.0° | 120.0° |
| C5 | C4 | C8 | H4 | 121.3° | 121.4° |
| C4 | C5 | C6 | H5 | 119.7° | 119.8° |
| C4 | C5 | C6 | H5A | 119.7° | 119.9° |
| C4 | C5 | H5 | H5A | 120.9° | 120.3° |
| C4 | C5 | C6 | H6 | 116.0° | 119.9° |
| C4 | C5 | C6 | H6A | 124.7° | 120.0° |
| C5 | C4 | C8 | C7 | 55.3° | 59.0° |
| C5 | C4 | C8 | H8 | 175.1° | 178.8° |
| C5 | C4 | C8 | H8A | 64.5° | 60.8° |
| C8 | C4 | C5 | C6 | 60.9° | 59.0° |
| C8 | C4 | C5 | H5 | 58.8° | 60.7° |
| C8 | C4 | C5 | H5A | 179.4° | 179.0° |
| C4 | C8 | C7 | H8 | 119.8° | 119.8° |
| C4 | C8 | C7 | H8A | 119.8° | 119.9° |
| C4 | C8 | C7 | H7 | 114.3° | 120.0° |
| C4 | C8 | C7 | H7A | 126.1° | 119.9° |
| C4 | C8 | H8 | H8A | 120.6° | 120.4° |
| H4 | C4 | C5 | C6 | 177.9° | 180.0° |
| H4 | C4 | C5 | H5 | 62.4° | 60.2° |
| H4 | C4 | C5 | H5A | 58.1° | 60.0° |
| H4 | C4 | C8 | C7 | 176.6° | 179.6° |
| H4 | C4 | C8 | H8 | 63.6° | 59.8° |
| H4 | C4 | C8 | H8A | 56.8° | 60.5° |
| C6 | C5 | H5 | H5A | 120.9° | 120.4° |
| C5 | C6 | H6 | H6A | 118.9° | 120.1° |
| H5 | C5 | C6 | H6 | 124.3° | 120.3° |
| H5 | C5 | C6 | H6A | 5.0° | 0.2° |
| H5A | C5 | C6 | H6 | 3.7° | 0.0° |
| H5A | C5 | C6 | H6A | 115.6° | 120.1° |
| C8 | C7 | H7 | H7A | 119.4° | 120.1° |
| C7 | C8 | H8 | H8A | 120.6° | 120.3° |
| H7 | C7 | C8 | H8 | 126.0° | 120.2° |
| H7 | C7 | C8 | H8A | 5.5° | 0.1° |
| H7A | C7 | C8 | H8 | 6.3° | 0.1° |
| H7A | C7 | C8 | H8A | 114.1° | 120.2° |
| HM | CM | HMA | HMB | 120.0° | 120.0° |
