MHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| CB | CG | sing | 1.51Å | 1.50Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CB | HB3 | sing | 1.09Å | 1.12Å | |
| CG | ND1 | sing | 1.37Å | 1.38Å | Aromatic |
| CG | CD2 | doub | 1.35Å | 1.37Å | Aromatic |
| ND1 | CE1 | sing | 1.35Å | 1.34Å | Aromatic |
| ND1 | CM | sing | 1.47Å | 1.57Å | |
| CD2 | NE2 | sing | 1.34Å | 1.36Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | NE2 | doub | 1.30Å | 1.32Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CM | HM1 | sing | 1.09Å | 1.11Å | |
| CM | HM2 | sing | 1.09Å | 1.12Å | |
| CM | HM3 | sing | 1.09Å | 1.12Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 112.5° | 106.7° |
| CA | N | H2 | 111.0° | 106.7° |
| N | CA | C | 112.5° | 109.4° |
| N | CA | CB | 110.8° | 109.4° |
| N | CA | HA | 106.6° | 109.5° |
| H | N | H2 | 111.1° | 106.7° |
| C | CA | CB | 109.7° | 109.5° |
| C | CA | HA | 107.6° | 109.5° |
| CA | C | O | 121.5° | 120.1° |
| CA | C | OXT | 116.1° | 120.0° |
| CB | CA | HA | 109.5° | 109.6° |
| CA | CB | CG | 112.5° | 109.5° |
| CA | CB | HB2 | 111.1° | 109.4° |
| CA | CB | HB3 | 111.1° | 109.5° |
| O | C | OXT | 122.4° | 120.0° |
| C | OXT | HXT | 116.1° | 120.0° |
| CG | CB | HB2 | 111.2° | 109.4° |
| CG | CB | HB3 | 111.1° | 109.5° |
| CB | CG | ND1 | 125.8° | 126.6° |
| CB | CG | CD2 | 127.2° | 126.6° |
| HB2 | CB | HB3 | 99.2° | 109.5° |
| ND1 | CG | CD2 | 106.7° | 106.8° |
| CG | ND1 | CE1 | 107.9° | 107.2° |
| CG | ND1 | CM | 125.9° | 126.4° |
| CG | CD2 | NE2 | 107.4° | 108.0° |
| CG | CD2 | HD2 | 126.5° | 126.0° |
| CE1 | ND1 | CM | 126.0° | 126.4° |
| ND1 | CE1 | NE2 | 109.1° | 108.7° |
| ND1 | CE1 | HE1 | 126.0° | 125.7° |
| ND1 | CM | HM1 | 125.9° | 109.5° |
| ND1 | CM | HM2 | 106.4° | 109.5° |
| ND1 | CM | HM3 | 106.4° | 109.5° |
| NE2 | CD2 | HD2 | 126.2° | 126.0° |
| CD2 | NE2 | CE1 | 108.9° | 109.3° |
| NE2 | CE1 | HE1 | 124.9° | 125.7° |
| HM1 | CM | HM2 | 106.4° | 109.5° |
| HM1 | CM | HM3 | 106.4° | 109.4° |
| HM2 | CM | HM3 | 103.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.2° | 113.7° |
| N | CA | C | CB | 123.8° | 119.9° |
| N | CA | C | HA | 117.1° | 120.0° |
| N | CA | CB | HA | 117.3° | 120.0° |
| N | CA | C | O | 113.6° | 29.9° |
| N | CA | C | OXT | 66.1° | 150.0° |
| N | CA | CB | CG | 61.0° | 60.1° |
| N | CA | CB | HB2 | 64.3° | 180.0° |
| N | CA | CB | HB3 | 173.7° | 60.0° |
| H | N | CA | C | 180.0° | 173.8° |
| H | N | CA | CB | 56.7° | 53.8° |
| H | N | CA | HA | 62.3° | 66.3° |
| H2 | N | CA | C | 54.7° | 60.0° |
| H2 | N | CA | CB | 68.5° | 59.9° |
| H2 | N | CA | HA | 172.4° | 180.0° |
| C | CA | CB | HA | 117.9° | 120.1° |
| CA | C | O | OXT | 179.6° | 179.9° |
| C | CA | CB | CG | 174.2° | 180.0° |
| C | CA | CB | HB2 | 60.5° | 60.1° |
| C | CA | CB | HB3 | 48.9° | 59.9° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| CB | CA | C | O | 122.6° | 90.0° |
| CB | CA | C | OXT | 57.7° | 90.1° |
| CA | CB | CG | HB2 | 125.3° | 119.9° |
| CA | CB | CG | HB3 | 125.3° | 120.1° |
| CA | CB | HB2 | HB3 | 116.9° | 120.0° |
| CA | CB | CG | ND1 | 69.0° | 90.5° |
| CA | CB | CG | CD2 | 104.2° | 90.0° |
| HA | CA | C | O | 3.6° | 149.9° |
| HA | CA | C | OXT | 176.8° | 30.0° |
| HA | CA | CB | CG | 56.3° | 59.9° |
| HA | CA | CB | HB2 | 178.4° | 60.0° |
| HA | CA | CB | HB3 | 69.0° | 180.0° |
| O | C | OXT | HXT | 0.3° | 0.0° |
| CG | CB | HB2 | HB3 | 117.0° | 120.1° |
| CB | CG | ND1 | CD2 | 174.3° | 179.6° |
| CB | CG | ND1 | CE1 | 176.6° | 180.0° |
| CB | CG | ND1 | CM | 8.3° | 0.3° |
| CB | CG | CD2 | NE2 | 176.6° | 180.0° |
| CB | CG | CD2 | HD2 | 3.4° | 0.2° |
| HB2 | CB | CG | ND1 | 165.8° | 29.4° |
| HB2 | CB | CG | CD2 | 21.1° | 150.1° |
| HB3 | CB | CG | ND1 | 56.3° | 149.4° |
| HB3 | CB | CG | CD2 | 130.5° | 30.1° |
| CG | ND1 | CE1 | CM | 175.0° | 179.7° |
| ND1 | CG | CD2 | NE2 | 2.4° | 0.4° |
| ND1 | CG | CD2 | HD2 | 177.6° | 179.8° |
| CG | ND1 | CE1 | NE2 | 1.3° | 0.3° |
| CG | ND1 | CE1 | HE1 | 178.6° | 179.7° |
| CG | ND1 | CM | HM1 | 180.0° | 90.4° |
| CG | ND1 | CM | HM2 | 54.7° | 29.7° |
| CG | ND1 | CM | HM3 | 54.7° | 149.7° |
| CD2 | CG | ND1 | CE1 | 2.3° | 0.4° |
| CD2 | CG | ND1 | CM | 177.4° | 179.9° |
| CG | CD2 | NE2 | HD2 | 180.0° | 179.8° |
| CG | CD2 | NE2 | CE1 | 1.6° | 0.2° |
| ND1 | CE1 | NE2 | CD2 | 0.2° | 0.0° |
| ND1 | CE1 | NE2 | HE1 | 180.0° | 180.0° |
| CE1 | ND1 | CM | HM1 | 5.8° | 89.9° |
| CE1 | ND1 | CM | HM2 | 119.4° | 150.0° |
| CE1 | ND1 | CM | HM3 | 131.1° | 30.0° |
| CM | ND1 | CE1 | NE2 | 176.4° | 180.0° |
| CM | ND1 | CE1 | HE1 | 3.6° | 0.0° |
| ND1 | CM | HM1 | HM2 | 125.3° | 120.1° |
| ND1 | CM | HM1 | HM3 | 125.3° | 120.0° |
| ND1 | CM | HM2 | HM3 | 111.8° | 120.0° |
| CD2 | NE2 | CE1 | HE1 | 179.8° | 179.9° |
| HD2 | CD2 | NE2 | CE1 | 178.4° | 179.9° |
| HM1 | CM | HM2 | HM3 | 111.7° | 119.9° |
