A1H9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C8 | N4 | sing | 1.47Å | 1.46Å | |
| C9 | N4 | sing | 1.47Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 60.1° | 60.0° |
| C2 | C1 | C3 | 58.8° | 60.0° |
| C2 | C1 | H11 | 120.2° | 117.5° |
| C2 | C1 | H12 | 120.2° | 117.4° |
| C1 | C2 | H22 | 120.0° | 117.5° |
| C1 | C2 | H21 | 120.0° | 117.5° |
| C2 | C3 | N4 | 107.3° | 117.5° |
| C2 | C3 | C1 | 61.0° | 60.0° |
| C3 | C2 | H22 | 120.0° | 117.5° |
| C3 | C2 | H21 | 120.0° | 117.5° |
| C2 | C3 | H3 | 119.2° | 117.5° |
| C3 | N4 | C5 | 95.6° | 109.5° |
| N4 | C3 | C1 | 115.9° | 117.5° |
| C3 | N4 | C8 | 107.5° | 109.5° |
| C3 | N4 | C9 | 116.7° | 109.5° |
| N4 | C3 | H3 | 120.0° | 115.6° |
| N4 | C5 | C6 | 115.7° | 109.5° |
| C5 | N4 | C8 | 116.6° | 109.5° |
| C5 | N4 | C9 | 115.7° | 109.5° |
| N4 | C5 | H52 | 107.9° | 109.5° |
| N4 | C5 | H51 | 107.9° | 109.5° |
| C5 | C6 | O1 | 104.8° | 109.5° |
| C6 | C5 | H52 | 107.9° | 109.5° |
| C6 | C5 | H51 | 107.9° | 109.4° |
| C5 | C6 | H62 | 110.6° | 109.4° |
| C5 | C6 | H61 | 110.7° | 109.5° |
| O1 | C6 | H62 | 110.6° | 109.5° |
| O1 | C6 | H61 | 110.6° | 109.5° |
| C6 | O1 | HO1 | 109.5° | 114.0° |
| C3 | C1 | H11 | 120.2° | 117.5° |
| C3 | C1 | H12 | 120.2° | 117.5° |
| C1 | C3 | H3 | 118.8° | 117.5° |
| C8 | N4 | C9 | 104.9° | 109.5° |
| N4 | C8 | H81 | 109.5° | 109.5° |
| N4 | C8 | H83 | 109.5° | 109.4° |
| N4 | C8 | H82 | 109.5° | 109.5° |
| N4 | C9 | H92 | 109.5° | 109.4° |
| N4 | C9 | H91 | 109.5° | 109.4° |
| N4 | C9 | H93 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 115.5° |
| H22 | C2 | H21 | 109.5° | 115.5° |
| H52 | C5 | H51 | 109.4° | 109.5° |
| H62 | C6 | H61 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H83 | C8 | H82 | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H22 | 109.5° | 107.5° |
| C1 | C2 | C3 | H21 | 109.5° | 107.5° |
| C2 | C1 | C3 | N4 | 96.3° | 107.5° |
| C2 | C1 | C3 | H11 | 109.2° | 107.5° |
| C2 | C1 | C3 | H12 | 109.2° | 107.4° |
| C2 | C1 | H11 | H12 | 145.4° | 145.6° |
| C1 | C2 | H22 | H21 | 144.7° | 145.7° |
| C2 | C1 | C3 | H3 | 109.4° | 107.5° |
| C2 | C3 | N4 | H3 | 140.4° | 145.7° |
| C2 | C3 | N4 | C5 | 174.7° | 180.0° |
| C2 | C3 | N4 | C8 | 54.6° | 60.0° |
| C2 | C3 | N4 | C9 | 62.8° | 60.0° |
| C3 | C2 | H22 | H21 | 144.7° | 145.6° |
| C3 | N4 | C5 | C8 | 112.8° | 120.0° |
| C3 | N4 | C5 | C9 | 123.2° | 120.0° |
| C3 | N4 | C5 | C6 | 159.7° | 54.3° |
| N4 | C3 | C1 | H3 | 154.3° | 145.0° |
| C3 | N4 | C8 | C9 | 124.8° | 120.0° |
| N4 | C3 | C1 | H11 | 154.6° | 145.0° |
| N4 | C3 | C1 | H12 | 12.9° | 0.1° |
| N4 | C3 | C2 | H22 | 1.0° | 0.0° |
| N4 | C3 | C2 | H21 | 140.0° | 145.0° |
| C3 | N4 | C5 | H52 | 79.4° | 65.7° |
| C3 | N4 | C5 | H51 | 38.8° | 174.3° |
| C3 | N4 | C8 | H81 | 180.0° | 66.9° |
| C3 | N4 | C8 | H83 | 60.0° | 173.1° |
| C3 | N4 | C8 | H82 | 60.0° | 53.2° |
| C3 | N4 | C9 | H92 | 180.0° | 53.8° |
| C3 | N4 | C9 | H91 | 60.0° | 173.8° |
| C3 | N4 | C9 | H93 | 60.0° | 66.2° |
| N4 | C5 | C6 | H52 | 120.9° | 120.0° |
| N4 | C5 | C6 | H51 | 120.9° | 120.0° |
| N4 | C5 | C6 | O1 | 77.0° | 68.2° |
| C5 | N4 | C3 | C1 | 119.7° | 111.4° |
| C5 | N4 | C8 | C9 | 129.4° | 120.0° |
| C5 | N4 | C3 | H3 | 34.4° | 34.3° |
| N4 | C5 | H52 | H51 | 117.1° | 120.0° |
| N4 | C5 | C6 | H62 | 163.8° | 171.7° |
| N4 | C5 | C6 | H61 | 42.3° | 51.8° |
| C5 | N4 | C8 | H81 | 74.2° | 173.1° |
| C5 | N4 | C8 | H83 | 165.8° | 53.1° |
| C5 | N4 | C8 | H82 | 45.8° | 66.8° |
| C5 | N4 | C9 | H92 | 68.8° | 66.2° |
| C5 | N4 | C9 | H91 | 51.2° | 53.8° |
| C5 | N4 | C9 | H93 | 171.2° | 173.8° |
| C5 | C6 | O1 | H62 | 119.2° | 120.0° |
| C5 | C6 | O1 | H61 | 119.3° | 120.0° |
| C6 | C5 | N4 | C8 | 87.5° | 65.7° |
| C6 | C5 | N4 | C9 | 36.5° | 174.3° |
| C6 | C5 | H52 | H51 | 117.2° | 120.0° |
| C5 | C6 | H62 | H61 | 122.2° | 120.0° |
| C5 | C6 | O1 | HO1 | 180.0° | 180.0° |
| O1 | C6 | C5 | H52 | 44.0° | 171.8° |
| O1 | C6 | C5 | H51 | 162.1° | 51.8° |
| O1 | C6 | H62 | H61 | 122.2° | 120.0° |
| C1 | C3 | N4 | C8 | 120.2° | 8.6° |
| C1 | C3 | N4 | C9 | 2.8° | 128.6° |
| C3 | C1 | H11 | H12 | 145.3° | 145.8° |
| C8 | N4 | C3 | H3 | 85.8° | 154.3° |
| C8 | N4 | C5 | H52 | 33.4° | 174.3° |
| C8 | N4 | C5 | H51 | 151.6° | 54.3° |
| N4 | C8 | H81 | H83 | 120.0° | 120.0° |
| N4 | C8 | H81 | H82 | 120.0° | 120.0° |
| N4 | C8 | H83 | H82 | 120.0° | 120.0° |
| C8 | N4 | C9 | H92 | 61.2° | 173.8° |
| C8 | N4 | C9 | H91 | 178.8° | 66.2° |
| C8 | N4 | C9 | H93 | 58.8° | 53.8° |
| C9 | N4 | C3 | H3 | 156.8° | 85.7° |
| C9 | N4 | C5 | H52 | 157.5° | 54.3° |
| C9 | N4 | C5 | H51 | 84.4° | 65.7° |
| C9 | N4 | C8 | H81 | 55.2° | 53.1° |
| C9 | N4 | C8 | H83 | 64.8° | 66.9° |
| C9 | N4 | C8 | H82 | 175.2° | 173.1° |
| N4 | C9 | H92 | H91 | 120.0° | 119.9° |
| N4 | C9 | H92 | H93 | 120.0° | 120.0° |
| N4 | C9 | H91 | H93 | 120.0° | 120.0° |
| H11 | C1 | C2 | H22 | 141.4° | 145.0° |
| H11 | C1 | C2 | H21 | 0.4° | 0.1° |
| H11 | C1 | C3 | H3 | 0.2° | 0.0° |
| H12 | C1 | C2 | H22 | 0.4° | 0.1° |
| H12 | C1 | C2 | H21 | 141.3° | 145.0° |
| H12 | C1 | C3 | H3 | 141.4° | 145.1° |
| H22 | C2 | C3 | H3 | 141.7° | 145.0° |
| H21 | C2 | C3 | H3 | 0.8° | 0.0° |
| H52 | C5 | C6 | H62 | 75.3° | 51.7° |
| H52 | C5 | C6 | H61 | 163.2° | 68.2° |
| H51 | C5 | C6 | H62 | 42.9° | 68.3° |
| H51 | C5 | C6 | H61 | 78.6° | 171.8° |
| H62 | C6 | O1 | HO1 | 60.8° | 60.0° |
| H61 | C6 | O1 | HO1 | 60.7° | 60.0° |
| H81 | C8 | H83 | H82 | 119.9° | 120.1° |
| H92 | C9 | H91 | H93 | 120.0° | 120.1° |
