HAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | N | sing | 1.47Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| N | HN1 | sing | 1.01Å | 1.02Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| N | HN3 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 113.9° | 109.4° |
| C2 | C1 | N | 118.7° | 109.5° |
| C2 | C1 | H1 | 104.0° | 109.5° |
| C1 | C2 | C3 | 112.0° | 109.5° |
| C1 | C2 | H21 | 111.3° | 109.4° |
| C1 | C2 | H22 | 111.2° | 109.5° |
| C6 | C1 | N | 120.2° | 109.5° |
| C6 | C1 | H1 | 101.1° | 109.5° |
| C1 | C6 | C5 | 114.2° | 109.5° |
| C1 | C6 | H61 | 110.5° | 109.5° |
| C1 | C6 | H62 | 110.5° | 109.4° |
| N | C1 | H1 | 92.0° | 109.5° |
| C1 | N | HN1 | 118.7° | 109.5° |
| C1 | N | HN2 | 108.8° | 109.5° |
| C1 | N | HN3 | 108.8° | 109.5° |
| C3 | C2 | H21 | 111.2° | 109.5° |
| C3 | C2 | H22 | 111.3° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.5° |
| C2 | C3 | H31 | 111.8° | 109.5° |
| C2 | C3 | H32 | 111.9° | 109.5° |
| H21 | C2 | H22 | 99.2° | 109.5° |
| C4 | C3 | H31 | 111.8° | 109.5° |
| C4 | C3 | H32 | 111.8° | 109.4° |
| C3 | C4 | C5 | 111.3° | 109.4° |
| C3 | C4 | H41 | 111.6° | 109.5° |
| C3 | C4 | H42 | 111.5° | 109.5° |
| H31 | C3 | H32 | 98.6° | 109.5° |
| C5 | C4 | H41 | 111.5° | 109.5° |
| C5 | C4 | H42 | 111.5° | 109.5° |
| C4 | C5 | C6 | 112.1° | 109.5° |
| C4 | C5 | H51 | 111.2° | 109.5° |
| C4 | C5 | H52 | 111.3° | 109.4° |
| H41 | C4 | H42 | 98.8° | 109.5° |
| C6 | C5 | H51 | 111.2° | 109.5° |
| C6 | C5 | H52 | 111.2° | 109.5° |
| C5 | C6 | H61 | 110.4° | 109.5° |
| C5 | C6 | H62 | 110.4° | 109.5° |
| H51 | C5 | H52 | 99.1° | 109.5° |
| H61 | C6 | H62 | 99.8° | 109.5° |
| HN1 | N | HN2 | 108.9° | 109.5° |
| HN1 | N | HN3 | 108.9° | 109.5° |
| HN2 | N | HN3 | 101.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N | 150.1° | 120.0° |
| C2 | C1 | C6 | H1 | 110.9° | 120.0° |
| C2 | C1 | N | H1 | 107.2° | 120.0° |
| C1 | C2 | C3 | H21 | 125.2° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 117.2° | 120.0° |
| C1 | C2 | C3 | C4 | 59.5° | 60.0° |
| C1 | C2 | C3 | H31 | 175.2° | 60.0° |
| C1 | C2 | C3 | H32 | 65.7° | 180.0° |
| C2 | C1 | C6 | C5 | 44.2° | 60.0° |
| C2 | C1 | C6 | H61 | 169.4° | 60.0° |
| C2 | C1 | C6 | H62 | 81.1° | 180.0° |
| C2 | C1 | N | HN1 | 180.0° | 60.0° |
| C2 | C1 | N | HN2 | 54.7° | 60.0° |
| C2 | C1 | N | HN3 | 54.8° | 180.0° |
| C6 | C1 | N | H1 | 104.1° | 120.0° |
| C6 | C1 | C2 | C3 | 52.4° | 60.0° |
| C6 | C1 | C2 | H21 | 72.8° | 180.0° |
| C6 | C1 | C2 | H22 | 177.6° | 60.0° |
| C1 | C6 | C5 | C4 | 43.3° | 60.0° |
| C1 | C6 | C5 | H61 | 125.3° | 120.0° |
| C1 | C6 | C5 | H62 | 125.3° | 120.0° |
| C1 | C6 | C5 | H51 | 168.6° | 60.0° |
| C1 | C6 | C5 | H52 | 82.0° | 180.0° |
| C1 | C6 | H61 | H62 | 116.4° | 120.0° |
| C6 | C1 | N | HN1 | 31.4° | 180.0° |
| C6 | C1 | N | HN2 | 156.6° | 60.0° |
| C6 | C1 | N | HN3 | 93.9° | 60.0° |
| N | C1 | C2 | C3 | 157.1° | 180.0° |
| N | C1 | C2 | H21 | 77.7° | 60.0° |
| N | C1 | C2 | H22 | 31.9° | 60.0° |
| N | C1 | C6 | C5 | 165.8° | 180.0° |
| N | C1 | C6 | H61 | 40.5° | 60.0° |
| N | C1 | C6 | H62 | 69.0° | 60.0° |
| C1 | N | HN1 | HN2 | 125.2° | 120.0° |
| C1 | N | HN1 | HN3 | 125.2° | 120.0° |
| C1 | N | HN2 | HN3 | 114.6° | 120.0° |
| H1 | C1 | C2 | C3 | 56.8° | 60.0° |
| H1 | C1 | C2 | H21 | 178.0° | 60.0° |
| H1 | C1 | C2 | H22 | 68.4° | 180.0° |
| H1 | C1 | C6 | C5 | 66.8° | 60.0° |
| H1 | C1 | C6 | H61 | 58.5° | 180.0° |
| H1 | C1 | C6 | H62 | 168.0° | 60.0° |
| H1 | C1 | N | HN1 | 72.8° | 60.0° |
| H1 | C1 | N | HN2 | 52.5° | 180.0° |
| H1 | C1 | N | HN3 | 162.0° | 60.0° |
| C3 | C2 | H21 | H22 | 117.2° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.8° | 120.0° |
| C2 | C3 | C4 | C5 | 59.0° | 60.0° |
| C2 | C3 | C4 | H41 | 66.3° | 180.0° |
| C2 | C3 | C4 | H42 | 175.8° | 60.0° |
| H21 | C2 | C3 | C4 | 65.7° | 180.0° |
| H21 | C2 | C3 | H31 | 59.5° | 60.0° |
| H21 | C2 | C3 | H32 | 169.0° | 60.0° |
| H22 | C2 | C3 | C4 | 175.3° | 60.0° |
| H22 | C2 | C3 | H31 | 50.0° | 180.0° |
| H22 | C2 | C3 | H32 | 59.5° | 60.0° |
| C4 | C3 | H31 | H32 | 117.6° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 117.4° | 120.0° |
| C3 | C4 | C5 | C6 | 50.4° | 60.0° |
| C3 | C4 | C5 | H51 | 175.7° | 60.0° |
| C3 | C4 | C5 | H52 | 74.9° | 180.0° |
| H31 | C3 | C4 | C5 | 175.7° | 60.0° |
| H31 | C3 | C4 | H41 | 59.0° | 60.0° |
| H31 | C3 | C4 | H42 | 50.5° | 180.0° |
| H32 | C3 | C4 | C5 | 66.3° | 180.0° |
| H32 | C3 | C4 | H41 | 168.4° | 60.0° |
| H32 | C3 | C4 | H42 | 58.9° | 60.0° |
| C5 | C4 | H41 | H42 | 117.4° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 117.1° | 120.0° |
| C4 | C5 | C6 | H61 | 168.6° | 60.0° |
| C4 | C5 | C6 | H62 | 82.0° | 180.0° |
| H41 | C4 | C5 | C6 | 74.9° | 180.0° |
| H41 | C4 | C5 | H51 | 50.4° | 60.0° |
| H41 | C4 | C5 | H52 | 159.8° | 60.0° |
| H42 | C4 | C5 | C6 | 175.6° | 60.0° |
| H42 | C4 | C5 | H51 | 59.1° | 180.0° |
| H42 | C4 | C5 | H52 | 50.3° | 60.0° |
| C6 | C5 | H51 | H52 | 117.1° | 120.0° |
| C5 | C6 | H61 | H62 | 116.3° | 120.0° |
| H51 | C5 | C6 | H61 | 66.1° | 180.0° |
| H51 | C5 | C6 | H62 | 43.3° | 60.0° |
| H52 | C5 | C6 | H61 | 43.3° | 60.0° |
| H52 | C5 | C6 | H62 | 152.7° | 60.0° |
| HN1 | N | HN2 | HN3 | 114.7° | 120.0° |
