HSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NE2 | CE1 | doub | 1.31Å | 1.36Å | Aromatic |
| NE2 | CD2 | sing | 1.34Å | 1.36Å | Aromatic |
| CE1 | ND1 | sing | 1.35Å | 1.32Å | Aromatic |
| CD2 | CG | doub | 1.35Å | 1.39Å | Aromatic |
| ND1 | OM | sing | 1.42Å | 1.47Å | |
| ND1 | CG | sing | 1.37Å | 1.34Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.51Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| OXT | C | doub | 1.21Å | 1.36Å | |
| C | O | sing | 1.34Å | 1.23Å | |
| O | HXT | sing | 0.97Å | 0.95Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CD2 | H8 | sing | 1.08Å | 1.08Å | |
| CE1 | H10 | sing | 1.08Å | 1.08Å | |
| OM | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE1 | NE2 | CD2 | 109.6° | 109.3° |
| NE2 | CE1 | ND1 | 105.5° | 108.7° |
| NE2 | CE1 | H10 | 127.2° | 125.6° |
| NE2 | CD2 | CG | 106.8° | 108.0° |
| NE2 | CD2 | H8 | 126.6° | 126.0° |
| CE1 | ND1 | OM | 122.7° | 126.4° |
| CE1 | ND1 | CG | 112.5° | 107.2° |
| ND1 | CE1 | H10 | 127.2° | 125.7° |
| CD2 | CG | ND1 | 105.6° | 106.8° |
| CD2 | CG | CB | 126.6° | 126.6° |
| CG | CD2 | H8 | 126.6° | 126.0° |
| OM | ND1 | CG | 124.8° | 126.3° |
| ND1 | OM | H11 | 109.5° | 114.0° |
| ND1 | CG | CB | 127.8° | 126.6° |
| CG | CB | CA | 112.0° | 109.5° |
| CG | CB | H6 | 108.8° | 109.5° |
| CG | CB | H7 | 108.8° | 109.5° |
| CB | CA | N | 111.9° | 109.4° |
| CB | CA | C | 109.3° | 109.5° |
| CB | CA | HA | 107.8° | 109.5° |
| CA | CB | H6 | 108.8° | 109.5° |
| CA | CB | H7 | 108.9° | 109.5° |
| N | CA | C | 111.4° | 109.5° |
| N | CA | HA | 108.3° | 109.4° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | C | OXT | 116.7° | 120.0° |
| CA | C | O | 120.2° | 120.0° |
| C | CA | HA | 108.1° | 109.5° |
| OXT | C | O | 123.1° | 120.0° |
| C | O | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NE2 | CE1 | ND1 | H10 | 180.0° | 179.8° |
| CE1 | NE2 | CD2 | CG | 0.1° | 0.0° |
| NE2 | CE1 | ND1 | OM | 179.7° | 179.9° |
| NE2 | CE1 | ND1 | CG | 0.8° | 0.3° |
| CE1 | NE2 | CD2 | H8 | 179.9° | 180.0° |
| CD2 | NE2 | CE1 | ND1 | 0.4° | 0.2° |
| NE2 | CD2 | CG | H8 | 180.0° | 179.9° |
| NE2 | CD2 | CG | ND1 | 0.6° | 0.2° |
| NE2 | CD2 | CG | CB | 179.9° | 180.0° |
| CD2 | NE2 | CE1 | H10 | 179.6° | 180.0° |
| CE1 | ND1 | CG | CD2 | 0.9° | 0.3° |
| CE1 | ND1 | OM | CG | 179.4° | 179.7° |
| CE1 | ND1 | CG | CB | 179.6° | 179.8° |
| CE1 | ND1 | OM | H11 | 180.0° | 90.0° |
| CD2 | CG | ND1 | OM | 179.7° | 180.0° |
| CD2 | CG | ND1 | CB | 179.5° | 179.8° |
| CD2 | CG | CB | CA | 100.0° | 85.0° |
| CD2 | CG | CB | H6 | 139.6° | 35.1° |
| CD2 | CG | CB | H7 | 20.4° | 155.0° |
| OM | ND1 | CG | CB | 0.2° | 0.1° |
| OM | ND1 | CE1 | H10 | 0.3° | 0.2° |
| ND1 | CG | CB | CA | 80.6° | 95.2° |
| ND1 | CG | CB | H6 | 39.8° | 144.7° |
| ND1 | CG | CB | H7 | 159.0° | 24.8° |
| ND1 | CG | CD2 | H8 | 179.4° | 179.8° |
| CG | ND1 | CE1 | H10 | 179.2° | 179.9° |
| CG | ND1 | OM | H11 | 0.6° | 90.4° |
| CG | CB | CA | H6 | 120.4° | 120.0° |
| CG | CB | CA | H7 | 120.4° | 120.0° |
| CG | CB | CA | N | 58.7° | 65.0° |
| CG | CB | CA | C | 65.1° | 175.0° |
| CG | CB | CA | HA | 177.6° | 54.9° |
| CG | CB | H6 | H7 | 118.8° | 120.0° |
| CB | CG | CD2 | H8 | 0.1° | 0.1° |
| CB | CA | N | C | 122.6° | 120.0° |
| CB | CA | N | HA | 118.7° | 119.9° |
| CB | CA | C | HA | 117.0° | 120.1° |
| CB | CA | C | OXT | 104.1° | 100.2° |
| CB | CA | C | O | 75.5° | 80.0° |
| CB | CA | N | H | 180.0° | 176.0° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| CA | CB | H6 | H7 | 118.9° | 119.9° |
| N | CA | C | HA | 118.9° | 119.9° |
| N | CA | C | OXT | 20.0° | 19.7° |
| N | CA | C | O | 160.4° | 160.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H6 | 61.7° | 55.1° |
| N | CA | CB | H7 | 179.0° | 175.0° |
| CA | C | OXT | O | 179.6° | 179.8° |
| CA | C | O | HXT | 179.6° | 180.0° |
| C | CA | N | H | 57.4° | 64.0° |
| C | CA | N | H2 | 62.6° | 60.0° |
| C | CA | CB | H6 | 174.5° | 64.9° |
| C | CA | CB | H7 | 55.2° | 55.0° |
| OXT | C | O | HXT | 0.0° | 0.2° |
| OXT | C | CA | HA | 138.9° | 139.7° |
| O | C | CA | HA | 41.5° | 40.1° |
| HA | CA | N | H | 61.4° | 56.0° |
| HA | CA | N | H2 | 178.7° | 180.0° |
| HA | CA | CB | H6 | 57.2° | 175.0° |
| HA | CA | CB | H7 | 62.0° | 65.1° |
