A1H79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | S10 | doub | 1.42Å | 1.46Å | |
| O13 | S10 | sing | 1.52Å | 1.48Å | |
| S10 | O11 | doub | 1.42Å | 1.44Å | |
| S10 | C9 | sing | 1.81Å | 1.78Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | N4 | sing | 1.47Å | 1.51Å | |
| C5 | N4 | sing | 1.47Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| N4 | C1 | sing | 1.47Å | 1.51Å | |
| O3 | C2 | sing | 1.43Å | 1.41Å | |
| C6 | O7 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S10 | O13 | 112.9° | 104.3° |
| O12 | S10 | O11 | 112.7° | 121.0° |
| O12 | S10 | C9 | 108.4° | 110.5° |
| O13 | S10 | O11 | 110.7° | 104.3° |
| O13 | S10 | C9 | 105.1° | 104.5° |
| S10 | O13 | H13 | 109.5° | 114.0° |
| O11 | S10 | C9 | 106.6° | 110.6° |
| S10 | C9 | C8 | 118.3° | 109.5° |
| S10 | C9 | H9B | 107.2° | 109.5° |
| S10 | C9 | H9A | 107.3° | 109.4° |
| C9 | C8 | N4 | 116.8° | 109.5° |
| C9 | C8 | H8B | 107.6° | 109.4° |
| C9 | C8 | H8A | 107.6° | 109.5° |
| C8 | C9 | H9B | 107.2° | 109.4° |
| C8 | C9 | H9A | 107.2° | 109.5° |
| C8 | N4 | C5 | 114.3° | 111.0° |
| C8 | N4 | C1 | 114.8° | 111.0° |
| N4 | C8 | H8B | 107.6° | 109.5° |
| N4 | C8 | H8A | 107.6° | 109.5° |
| N4 | C5 | C6 | 114.6° | 109.5° |
| C5 | N4 | C1 | 114.0° | 111.0° |
| N4 | C5 | H5A | 108.2° | 109.5° |
| N4 | C5 | H5B | 108.2° | 109.4° |
| C5 | C6 | O7 | 107.5° | 109.5° |
| C6 | C5 | H5A | 108.2° | 109.5° |
| C6 | C5 | H5B | 108.2° | 109.5° |
| C5 | C6 | H6A | 110.0° | 109.5° |
| C5 | C6 | H6B | 110.0° | 109.5° |
| N4 | C1 | C2 | 113.5° | 109.5° |
| N4 | C1 | H1B | 108.5° | 109.5° |
| N4 | C1 | H1A | 108.5° | 109.5° |
| O3 | C2 | C1 | 110.6° | 109.5° |
| O3 | C2 | H2B | 109.2° | 109.5° |
| O3 | C2 | H2A | 109.2° | 109.5° |
| C2 | O3 | H3 | 109.5° | 114.0° |
| O7 | C6 | H6A | 109.9° | 109.5° |
| O7 | C6 | H6B | 110.0° | 109.5° |
| C6 | O7 | H7 | 109.5° | 113.9° |
| C2 | C1 | H1B | 108.5° | 109.5° |
| C2 | C1 | H1A | 108.5° | 109.5° |
| C1 | C2 | H2B | 109.2° | 109.5° |
| C1 | C2 | H2A | 109.2° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.4° | 109.5° |
| H8B | C8 | H8A | 109.5° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.4° |
| H2B | C2 | H2A | 109.5° | 109.5° |
| H9B | C9 | H9A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S10 | O13 | O11 | 127.3° | 127.8° |
| O12 | S10 | O13 | C9 | 118.0° | 116.1° |
| O12 | S10 | O11 | C9 | 118.8° | 131.5° |
| O12 | S10 | C9 | C8 | 2.0° | 68.4° |
| O12 | S10 | C9 | H9B | 123.3° | 51.6° |
| O12 | S10 | C9 | H9A | 119.3° | 171.6° |
| O12 | S10 | O13 | H13 | 127.3° | 63.9° |
| O13 | S10 | O11 | C9 | 113.8° | 111.8° |
| O13 | S10 | C9 | C8 | 119.0° | 180.0° |
| O13 | S10 | C9 | H9B | 2.3° | 60.0° |
| O13 | S10 | C9 | H9A | 119.8° | 60.0° |
| O11 | S10 | C9 | C8 | 123.5° | 68.4° |
| O11 | S10 | C9 | H9B | 115.2° | 171.6° |
| O11 | S10 | C9 | H9A | 2.3° | 51.7° |
| O11 | S10 | O13 | H13 | 0.0° | 63.9° |
| S10 | C9 | C8 | H9B | 121.3° | 120.0° |
| S10 | C9 | C8 | H9A | 121.3° | 120.0° |
| S10 | C9 | C8 | N4 | 153.7° | 177.6° |
| S10 | C9 | C8 | H8B | 85.2° | 62.4° |
| S10 | C9 | C8 | H8A | 32.7° | 57.6° |
| S10 | C9 | H9B | H9A | 116.0° | 120.0° |
| C9 | S10 | O13 | H13 | 114.7° | 180.0° |
| C9 | C8 | N4 | H8B | 121.0° | 119.9° |
| C9 | C8 | N4 | H8A | 121.1° | 120.0° |
| C9 | C8 | N4 | C5 | 53.0° | 169.8° |
| C9 | C8 | N4 | C1 | 81.5° | 66.2° |
| C9 | C8 | H8B | H8A | 116.7° | 120.0° |
| C8 | C9 | H9B | H9A | 116.0° | 120.0° |
| C8 | N4 | C5 | C1 | 134.9° | 123.9° |
| C8 | N4 | C5 | C6 | 99.3° | 163.1° |
| C8 | N4 | C1 | C2 | 74.0° | 60.5° |
| C8 | N4 | C5 | H5A | 140.0° | 43.1° |
| C8 | N4 | C5 | H5B | 21.5° | 76.9° |
| N4 | C8 | H8B | H8A | 116.7° | 120.1° |
| C8 | N4 | C1 | H1B | 165.4° | 59.6° |
| C8 | N4 | C1 | H1A | 46.6° | 179.5° |
| N4 | C8 | C9 | H9B | 32.4° | 57.6° |
| N4 | C8 | C9 | H9A | 85.0° | 62.4° |
| N4 | C5 | C6 | H5A | 120.7° | 120.0° |
| N4 | C5 | C6 | H5B | 120.8° | 120.0° |
| N4 | C5 | C6 | O7 | 138.2° | 67.1° |
| C5 | N4 | C1 | C2 | 151.4° | 63.5° |
| N4 | C5 | H5A | H5B | 117.7° | 120.0° |
| N4 | C5 | C6 | H6A | 102.1° | 172.9° |
| N4 | C5 | C6 | H6B | 18.5° | 52.9° |
| C5 | N4 | C8 | H8B | 174.0° | 49.9° |
| C5 | N4 | C8 | H8A | 68.1° | 70.2° |
| C5 | N4 | C1 | H1B | 30.8° | 176.5° |
| C5 | N4 | C1 | H1A | 88.0° | 56.6° |
| C6 | C5 | N4 | C1 | 35.6° | 72.9° |
| C5 | C6 | O7 | H6A | 119.7° | 120.0° |
| C5 | C6 | O7 | H6B | 119.7° | 120.0° |
| C6 | C5 | H5A | H5B | 117.7° | 120.0° |
| C5 | C6 | H6A | H6B | 120.9° | 120.0° |
| C5 | C6 | O7 | H7 | 180.0° | 180.0° |
| N4 | C1 | C2 | O3 | 26.0° | 73.6° |
| N4 | C1 | C2 | H1B | 120.6° | 120.1° |
| N4 | C1 | C2 | H1A | 120.6° | 120.0° |
| C1 | N4 | C5 | H5A | 85.1° | 167.1° |
| C1 | N4 | C5 | H5B | 156.4° | 47.1° |
| C1 | N4 | C8 | H8B | 39.5° | 173.8° |
| C1 | N4 | C8 | H8A | 157.4° | 53.8° |
| N4 | C1 | H1B | H1A | 118.2° | 119.9° |
| N4 | C1 | C2 | H2B | 94.2° | 166.4° |
| N4 | C1 | C2 | H2A | 146.2° | 46.3° |
| O3 | C2 | C1 | H2B | 120.2° | 120.0° |
| O3 | C2 | C1 | H2A | 120.2° | 119.9° |
| O3 | C2 | C1 | H1B | 94.6° | 166.3° |
| O3 | C2 | C1 | H1A | 146.6° | 46.4° |
| O3 | C2 | H2B | H2A | 119.5° | 120.0° |
| O7 | C6 | C5 | H5A | 17.5° | 172.9° |
| O7 | C6 | C5 | H5B | 101.0° | 52.9° |
| O7 | C6 | H6A | H6B | 120.9° | 120.0° |
| C2 | C1 | H1B | H1A | 118.2° | 120.0° |
| C1 | C2 | H2B | H2A | 119.5° | 119.9° |
| C1 | C2 | O3 | H3 | 180.0° | 175.0° |
| H5A | C5 | C6 | H6A | 137.2° | 52.9° |
| H5A | C5 | C6 | H6B | 102.2° | 67.1° |
| H5B | C5 | C6 | H6A | 18.7° | 67.1° |
| H5B | C5 | C6 | H6B | 139.3° | 172.8° |
| H6A | C6 | O7 | H7 | 60.3° | 60.0° |
| H6B | C6 | O7 | H7 | 60.3° | 60.0° |
| H8B | C8 | C9 | H9B | 153.5° | 177.6° |
| H8B | C8 | C9 | H9A | 36.0° | 57.6° |
| H8A | C8 | C9 | H9B | 88.6° | 62.4° |
| H8A | C8 | C9 | H9A | 154.0° | 177.6° |
| H1B | C1 | C2 | H2B | 145.2° | 46.3° |
| H1B | C1 | C2 | H2A | 25.6° | 73.7° |
| H1A | C1 | C2 | H2B | 26.4° | 73.6° |
| H1A | C1 | C2 | H2A | 93.2° | 166.3° |
| H2B | C2 | O3 | H3 | 59.8° | 65.0° |
| H2A | C2 | O3 | H3 | 59.8° | 55.1° |
