MHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.49Å | 1.42Å | |
| C | OXT | sing | 1.35Å | 1.34Å | |
| CA | O2 | doub | 1.21Å | 1.24Å | |
| CA | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | C8 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | 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 | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 123.6° | 120.0° |
| O | C | OXT | 123.1° | 120.0° |
| CA | C | OXT | 113.2° | 120.0° |
| C | CA | O2 | 122.6° | 120.0° |
| C | CA | C3 | 113.1° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| O2 | CA | C3 | 123.6° | 120.0° |
| CA | C3 | C4 | 115.1° | 109.5° |
| CA | C3 | H3 | 107.6° | 109.5° |
| CA | C3 | H3A | 107.6° | 109.4° |
| C3 | C4 | C5 | 116.6° | 109.5° |
| C4 | C3 | H3 | 107.7° | 109.5° |
| C4 | C3 | H3A | 107.7° | 109.4° |
| C3 | C4 | H4 | 107.2° | 109.5° |
| C3 | C4 | H4A | 107.1° | 109.4° |
| C4 | C5 | C6 | 107.7° | 109.5° |
| C4 | C5 | C7 | 111.0° | 109.5° |
| C4 | C5 | C8 | 113.2° | 109.5° |
| C5 | C4 | H4 | 107.2° | 109.5° |
| C5 | C4 | H4A | 107.2° | 109.5° |
| C6 | C5 | C7 | 108.7° | 109.4° |
| C6 | C5 | C8 | 107.3° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.5° |
| C5 | C6 | H6B | 109.5° | 109.4° |
| C7 | C5 | C8 | 108.8° | 109.5° |
| C5 | C7 | H7 | 109.5° | 109.4° |
| C5 | C7 | H7A | 109.5° | 109.5° |
| C5 | C7 | H7B | 109.4° | 109.5° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C5 | C8 | H8A | 109.5° | 109.5° |
| C5 | C8 | H8B | 109.5° | 109.5° |
| H3 | C3 | H3A | 111.2° | 109.5° |
| H4 | C4 | H4A | 111.7° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.4° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H7 | C7 | H7A | 109.4° | 109.4° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 178.3° | 179.7° |
| O | C | CA | O2 | 109.7° | 180.0° |
| O | C | CA | C3 | 60.8° | 0.1° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | O2 | C3 | 169.5° | 179.9° |
| C | CA | C3 | C4 | 179.1° | 180.0° |
| C | CA | C3 | H3 | 59.1° | 59.9° |
| C | CA | C3 | H3A | 60.9° | 60.1° |
| CA | C | OXT | HXT | 178.3° | 179.7° |
| OXT | C | CA | O2 | 68.7° | 0.3° |
| OXT | C | CA | C3 | 120.8° | 179.8° |
| O2 | CA | C3 | C4 | 10.5° | 0.1° |
| O2 | CA | C3 | H3 | 130.5° | 120.0° |
| O2 | CA | C3 | H3A | 109.5° | 120.0° |
| CA | C3 | C4 | H3 | 120.0° | 120.1° |
| CA | C3 | C4 | H3A | 120.0° | 119.9° |
| CA | C3 | C4 | C5 | 84.5° | 180.0° |
| CA | C3 | H3 | H3A | 117.7° | 119.9° |
| CA | C3 | C4 | H4 | 155.5° | 59.9° |
| CA | C3 | C4 | H4A | 35.5° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | H4A | 120.0° | 119.9° |
| C3 | C4 | C5 | C6 | 175.7° | 60.1° |
| C3 | C4 | C5 | C7 | 65.5° | NaN° |
| C3 | C4 | C5 | C8 | 57.2° | 59.9° |
| C4 | C3 | H3 | H3A | 117.7° | 120.0° |
| C3 | C4 | H4 | H4A | 117.1° | 119.9° |
| C4 | C5 | C6 | C7 | 120.4° | 120.0° |
| C4 | C5 | C6 | C8 | 122.2° | 120.1° |
| C4 | C5 | C7 | C8 | 125.2° | 120.1° |
| C5 | C4 | C3 | H3 | 35.5° | 59.9° |
| C5 | C4 | C3 | H3A | 155.5° | 60.1° |
| C5 | C4 | H4 | H4A | 117.1° | 120.0° |
| C4 | C5 | C6 | H6 | 180.0° | 59.9° |
| C4 | C5 | C6 | H6A | 60.0° | 180.0° |
| C4 | C5 | C6 | H6B | 60.0° | 60.0° |
| C4 | C5 | C7 | H7 | 180.0° | 60.1° |
| C4 | C5 | C7 | H7A | 60.0° | 180.0° |
| C4 | C5 | C7 | H7B | 60.0° | 59.9° |
| C4 | C5 | C8 | H8 | 180.0° | 59.9° |
| C4 | C5 | C8 | H8A | 60.0° | 180.0° |
| C4 | C5 | C8 | H8B | 60.0° | 60.0° |
| C6 | C5 | C7 | C8 | 116.5° | 119.9° |
| C6 | C5 | C4 | H4 | 64.3° | 60.0° |
| C6 | C5 | C4 | H4A | 55.7° | 180.0° |
| C5 | C6 | H6 | H6A | 120.0° | 120.1° |
| C5 | C6 | H6 | H6B | 120.0° | 119.9° |
| C5 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | C5 | C7 | H7 | 61.7° | 179.9° |
| C6 | C5 | C7 | H7A | 178.3° | 60.0° |
| C6 | C5 | C7 | H7B | 58.3° | 60.1° |
| C6 | C5 | C8 | H8 | 61.3° | 60.1° |
| C6 | C5 | C8 | H8A | 58.7° | 60.0° |
| C6 | C5 | C8 | H8B | 178.7° | 180.0° |
| C7 | C5 | C4 | H4 | 54.5° | 59.9° |
| C7 | C5 | C4 | H4A | 174.5° | 60.1° |
| C7 | C5 | C6 | H6 | 59.6° | 60.1° |
| C7 | C5 | C6 | H6A | 60.4° | 60.0° |
| C7 | C5 | C6 | H6B | 179.6° | 180.0° |
| C5 | C7 | H7 | H7A | 120.0° | 120.0° |
| C5 | C7 | H7 | H7B | 120.0° | 120.0° |
| C5 | C7 | H7A | H7B | 120.0° | 120.1° |
| C7 | C5 | C8 | H8 | 56.1° | 180.0° |
| C7 | C5 | C8 | H8A | 176.1° | 59.9° |
| C7 | C5 | C8 | H8B | 63.9° | 60.1° |
| C8 | C5 | C4 | H4 | 177.2° | 180.0° |
| C8 | C5 | C4 | H4A | 62.8° | 60.0° |
| C8 | C5 | C6 | H6 | 57.8° | 180.0° |
| C8 | C5 | C6 | H6A | 177.8° | 60.0° |
| C8 | C5 | C6 | H6B | 62.2° | 60.1° |
| C8 | C5 | C7 | H7 | 54.8° | 60.0° |
| C8 | C5 | C7 | H7A | 65.2° | 59.9° |
| C8 | C5 | C7 | H7B | 174.8° | 180.0° |
| C5 | C8 | H8 | H8A | 120.0° | 120.1° |
| C5 | C8 | H8 | H8B | 120.0° | 119.9° |
| C5 | C8 | H8A | H8B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 84.5° | 180.0° |
| H3 | C3 | C4 | H4A | 155.5° | 60.0° |
| H3A | C3 | C4 | H4 | 35.5° | 60.0° |
| H3A | C3 | C4 | H4A | 84.5° | 180.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
