HGM
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 | 1.51Å | 1.52Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| N | CH3 | sing | 1.47Å | 1.47Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | CA | sing | 1.51Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | O4 | sing | 1.36Å | 1.36Å | |
| C4 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CH3 | HH3 | sing | 1.09Å | 1.10Å | |
| CH3 | HH3A | sing | 1.09Å | 1.10Å | |
| CH3 | HH3B | 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 | 120.1° | 120.0° |
| O | C | OXT | 120.0° | 120.0° |
| CA | C | OXT | 119.9° | 120.0° |
| C | CA | N | 109.2° | 109.5° |
| C | CA | C1 | 112.8° | 109.5° |
| C | CA | HA | 109.1° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| CA | N | CH3 | 110.3° | 111.0° |
| CA | N | H | 109.3° | 111.0° |
| N | CA | C1 | 106.5° | 109.4° |
| N | CA | HA | 109.7° | 109.5° |
| CH3 | N | H | 109.3° | 111.1° |
| N | CH3 | HH3 | 109.5° | 109.4° |
| N | CH3 | HH3A | 109.5° | 109.5° |
| N | CH3 | HH3B | 109.5° | 109.4° |
| C2 | C1 | C5 | 119.6° | 120.1° |
| C2 | C1 | CA | 122.1° | 119.9° |
| C1 | C2 | C3 | 118.9° | 120.1° |
| C1 | C2 | H1 | 120.6° | 119.9° |
| C5 | C1 | CA | 118.3° | 120.0° |
| C1 | C5 | C6 | 121.0° | 120.0° |
| C1 | C5 | H5 | 119.5° | 120.0° |
| C1 | CA | HA | 109.6° | 109.5° |
| C3 | C2 | H1 | 120.5° | 120.0° |
| C2 | C3 | C4 | 121.1° | 119.9° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.1° |
| C3 | C4 | O4 | 119.6° | 120.0° |
| C3 | C4 | C6 | 120.1° | 119.9° |
| O4 | C4 | C6 | 120.3° | 120.0° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C6 | C5 | 119.3° | 119.9° |
| C4 | C6 | H6 | 120.4° | 120.0° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| HH3 | CH3 | HH3A | 109.4° | 109.5° |
| HH3 | CH3 | HH3B | 109.5° | 109.4° |
| HH3A | CH3 | HH3B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 180.0° | 179.7° |
| O | C | CA | N | 23.6° | 0.0° |
| O | C | CA | C1 | 94.5° | 120.0° |
| O | C | CA | HA | 143.4° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C | CA | N | C1 | 122.0° | 120.0° |
| C | CA | N | HA | 119.5° | 120.0° |
| C | CA | N | CH3 | 154.8° | 85.0° |
| C | CA | N | H | 85.0° | 151.0° |
| C | CA | C1 | C2 | 23.0° | 100.0° |
| C | CA | C1 | C5 | 157.7° | 79.7° |
| C | CA | C1 | HA | 121.7° | 120.0° |
| CA | C | OXT | HXT | 180.0° | 179.8° |
| OXT | C | CA | N | 156.4° | 179.7° |
| OXT | C | CA | C1 | 85.4° | 60.3° |
| OXT | C | CA | HA | 36.6° | 59.7° |
| CA | N | CH3 | H | 120.1° | 124.0° |
| N | CA | C1 | C2 | 96.8° | 140.0° |
| N | CA | C1 | C5 | 82.6° | 40.3° |
| N | CA | C1 | HA | 118.5° | 120.0° |
| CA | N | CH3 | HH3 | 180.0° | 180.0° |
| CA | N | CH3 | HH3A | 60.0° | 60.0° |
| CA | N | CH3 | HH3B | 60.0° | 60.1° |
| CH3 | N | CA | C1 | 83.1° | 155.0° |
| CH3 | N | CA | HA | 35.4° | 35.0° |
| N | CH3 | HH3 | HH3A | 120.0° | 120.1° |
| N | CH3 | HH3 | HH3B | 120.0° | 119.9° |
| N | CH3 | HH3A | HH3B | 120.0° | 120.0° |
| H | N | CA | C1 | 37.0° | 31.0° |
| H | N | CA | HA | 155.5° | 89.0° |
| H | N | CH3 | HH3 | 59.9° | 56.0° |
| H | N | CH3 | HH3A | 179.9° | 176.0° |
| H | N | CH3 | HH3B | 60.1° | 63.9° |
| C2 | C1 | C5 | CA | 179.4° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C1 | C5 | C6 | 0.0° | 0.0° |
| C2 | C1 | C5 | H5 | 180.0° | 180.0° |
| C2 | C1 | CA | HA | 144.7° | 20.0° |
| C5 | C1 | C2 | C3 | 0.5° | 0.0° |
| C5 | C1 | C2 | H1 | 179.5° | 180.0° |
| C1 | C5 | C6 | C4 | 0.3° | 0.0° |
| C1 | C5 | C6 | H5 | 180.0° | 179.9° |
| C1 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C1 | CA | HA | 35.9° | 160.3° |
| CA | C1 | C2 | C3 | 179.9° | 179.7° |
| CA | C1 | C2 | H1 | 0.1° | 0.3° |
| CA | C1 | C5 | C6 | 179.3° | 179.7° |
| CA | C1 | C5 | H5 | 0.7° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | O4 | 179.6° | 180.0° |
| C2 | C3 | C4 | C6 | 0.6° | 0.1° |
| H1 | C2 | C3 | C4 | 179.1° | 180.0° |
| H1 | C2 | C3 | H3 | 0.9° | 0.0° |
| C3 | C4 | O4 | C6 | 179.8° | 179.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| C3 | C4 | C6 | C5 | 0.0° | 0.0° |
| C3 | C4 | C6 | H6 | 180.0° | 180.0° |
| H3 | C3 | C4 | O4 | 0.4° | 0.1° |
| H3 | C3 | C4 | C6 | 179.4° | 180.0° |
| O4 | C4 | C6 | C5 | 179.8° | 180.0° |
| O4 | C4 | C6 | H6 | 0.1° | 0.0° |
| C6 | C4 | O4 | HO4 | 0.2° | 90.0° |
| C4 | C6 | C5 | H6 | 180.0° | 180.0° |
| C4 | C6 | C5 | H5 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| HH3 | CH3 | HH3A | HH3B | 120.0° | 120.0° |
