HHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.27Å | |
| C | OXT | sing | 1.35Å | 1.27Å | |
| C | CA | sing | 1.48Å | 1.57Å | |
| CA | N | doub | 1.28Å | 1.30Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| CB | CA | sing | 1.51Å | 1.49Å | |
| CB | CG | sing | 1.51Å | 1.54Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CG | ND1 | sing | 1.37Å | 1.28Å | Aromatic |
| CG | CD2 | doub | 1.35Å | 1.33Å | Aromatic |
| ND1 | CE1 | sing | 1.35Å | 1.32Å | Aromatic |
| CD2 | NE2 | sing | 1.34Å | 1.33Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | NE2 | doub | 1.30Å | 1.33Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| OXT | HOXT | sing | 0.97Å | 0.95Å | |
| ND1 | HND1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 129.6° | 120.0° |
| O | C | CA | 118.7° | 120.0° |
| OXT | C | CA | 111.7° | 120.0° |
| C | OXT | HOXT | 109.5° | 117.0° |
| C | CA | N | 121.5° | 120.1° |
| C | CA | CB | 121.5° | 120.0° |
| CA | N | HN | 112.0° | 120.1° |
| N | CA | CB | 116.9° | 119.9° |
| CA | CB | CG | 113.5° | 109.5° |
| CA | CB | HB | 108.2° | 109.5° |
| CA | CB | HBA | 108.2° | 109.5° |
| CG | CB | HB | 108.1° | 109.5° |
| CG | CB | HBA | 108.1° | 109.5° |
| CB | CG | ND1 | 124.0° | 126.6° |
| CB | CG | CD2 | 124.8° | 126.6° |
| HB | CB | HBA | 110.7° | 109.4° |
| ND1 | CG | CD2 | 111.1° | 106.8° |
| CG | ND1 | CE1 | 106.3° | 107.2° |
| CG | ND1 | HND1 | 126.9° | 126.4° |
| CG | CD2 | NE2 | 106.0° | 108.0° |
| CG | CD2 | HD2 | 127.0° | 126.0° |
| ND1 | CE1 | NE2 | 109.4° | 108.7° |
| ND1 | CE1 | HE1 | 125.3° | 125.6° |
| CE1 | ND1 | HND1 | 126.9° | 126.4° |
| NE2 | CD2 | HD2 | 127.0° | 126.0° |
| CD2 | NE2 | CE1 | 106.6° | 109.3° |
| NE2 | CE1 | HE1 | 125.3° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 179.5° | 179.6° |
| O | C | CA | N | 175.0° | 179.7° |
| O | C | CA | CB | 0.4° | 0.3° |
| O | C | OXT | HOXT | 0.0° | 0.4° |
| OXT | C | CA | N | 4.6° | 0.1° |
| OXT | C | CA | CB | 180.0° | 180.0° |
| C | CA | N | CB | 175.6° | 180.0° |
| C | CA | N | HN | 175.6° | 180.0° |
| C | CA | CB | CG | 165.4° | 180.0° |
| C | CA | CB | HB | 74.6° | 60.0° |
| C | CA | CB | HBA | 45.4° | 60.0° |
| CA | C | OXT | HOXT | 179.5° | 180.0° |
| N | CA | CB | CG | 19.0° | 0.0° |
| N | CA | CB | HB | 101.0° | 120.0° |
| N | CA | CB | HBA | 139.0° | 120.1° |
| HN | N | CA | CB | 0.0° | 0.0° |
| CA | CB | CG | HB | 120.0° | 120.0° |
| CA | CB | CG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 118.4° | 120.0° |
| CA | CB | CG | ND1 | 42.3° | 95.0° |
| CA | CB | CG | CD2 | 132.3° | 85.3° |
| CG | CB | HB | HBA | 118.3° | 120.0° |
| CB | CG | ND1 | CD2 | 175.3° | 179.7° |
| CB | CG | ND1 | CE1 | 176.7° | 180.0° |
| CB | CG | CD2 | NE2 | 176.8° | 180.0° |
| CB | CG | CD2 | HD2 | 3.2° | 0.1° |
| CB | CG | ND1 | HND1 | 3.4° | 0.0° |
| HB | CB | CG | ND1 | 77.7° | 25.0° |
| HB | CB | CG | CD2 | 107.7° | 154.7° |
| HBA | CB | CG | ND1 | 162.4° | 145.0° |
| HBA | CB | CG | CD2 | 12.2° | 34.7° |
| CG | ND1 | CE1 | HND1 | 180.0° | 180.0° |
| ND1 | CG | CD2 | NE2 | 8.0° | 0.3° |
| ND1 | CG | CD2 | HD2 | 172.0° | 179.8° |
| CG | ND1 | CE1 | NE2 | 5.1° | 0.1° |
| CG | ND1 | CE1 | HE1 | 174.9° | 180.0° |
| CD2 | CG | ND1 | CE1 | 8.1° | 0.3° |
| CG | CD2 | NE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | NE2 | CE1 | 4.5° | 0.2° |
| CD2 | CG | ND1 | HND1 | 171.9° | 179.7° |
| ND1 | CE1 | NE2 | CD2 | 0.2° | 0.0° |
| ND1 | CE1 | NE2 | HE1 | 180.0° | 179.9° |
| CD2 | NE2 | CE1 | HE1 | 179.7° | 179.8° |
| HD2 | CD2 | NE2 | CE1 | 175.5° | 179.8° |
| NE2 | CE1 | ND1 | HND1 | 174.9° | 179.9° |
| HE1 | CE1 | ND1 | HND1 | 5.1° | 0.0° |
