SIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O1A | doub | 1.21Å | 1.25Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | O6 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N5 | sing | 1.46Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | O8 | sing | 1.43Å | 1.41Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | O9 | sing | 1.43Å | 1.42Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | N5 | sing | 1.35Å | 1.32Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.09Å | |
| N5 | HN5 | sing | 0.97Å | 0.99Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.98Å | |
| O4 | HO4 | sing | 0.97Å | 0.98Å | |
| O7 | HO7 | sing | 0.97Å | 0.98Å | |
| O8 | HO8 | sing | 0.97Å | 0.97Å | |
| O9 | HO9 | sing | 0.97Å | 0.98Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1A | 111.6° | 120.0° |
| C2 | C1 | O1B | 133.0° | 120.0° |
| C1 | C2 | C3 | 127.1° | 109.4° |
| C1 | C2 | O2 | 89.4° | 109.4° |
| C1 | C2 | O6 | 102.1° | 109.4° |
| O1A | C1 | O1B | 115.1° | 120.0° |
| C1 | O1B | HO1B | 132.9° | 120.0° |
| C3 | C2 | O2 | 122.2° | 109.4° |
| C3 | C2 | O6 | 121.0° | 109.8° |
| C2 | C3 | C4 | 112.9° | 109.0° |
| C2 | C3 | H32 | 108.0° | 109.5° |
| C2 | C3 | H31 | 104.1° | 109.5° |
| O2 | C2 | O6 | 83.5° | 109.5° |
| C2 | O2 | HO2 | 103.1° | 106.7° |
| C2 | O6 | C6 | 120.3° | 107.7° |
| C4 | C3 | H32 | 116.5° | 109.6° |
| C4 | C3 | H31 | 124.5° | 109.5° |
| C3 | C4 | C5 | 112.3° | 108.6° |
| C3 | C4 | O4 | 107.1° | 109.7° |
| C3 | C4 | H4 | 104.6° | 109.6° |
| H32 | C3 | H31 | 87.6° | 109.7° |
| C5 | C4 | O4 | 107.7° | 109.7° |
| C5 | C4 | H4 | 113.1° | 109.6° |
| C4 | C5 | C6 | 108.7° | 109.1° |
| C4 | C5 | N5 | 104.8° | 109.5° |
| C4 | C5 | H5 | 110.9° | 109.5° |
| O4 | C4 | H4 | 111.9° | 109.6° |
| C4 | O4 | HO4 | 106.6° | 106.8° |
| C6 | C5 | N5 | 111.2° | 109.6° |
| C6 | C5 | H5 | 110.2° | 109.6° |
| C5 | C6 | C7 | 111.6° | 109.5° |
| C5 | C6 | O6 | 111.0° | 109.8° |
| C5 | C6 | H6 | 108.5° | 109.4° |
| N5 | C5 | H5 | 111.0° | 109.5° |
| C5 | N5 | C10 | 130.7° | 120.1° |
| C5 | N5 | HN5 | 108.5° | 119.9° |
| C7 | C6 | O6 | 104.8° | 109.4° |
| C7 | C6 | H6 | 112.7° | 109.4° |
| C6 | C7 | C8 | 112.4° | 109.5° |
| C6 | C7 | O7 | 111.6° | 109.5° |
| C6 | C7 | H7 | 114.6° | 109.5° |
| O6 | C6 | H6 | 108.2° | 109.4° |
| C8 | C7 | O7 | 106.1° | 109.5° |
| C8 | C7 | H7 | 112.0° | 109.5° |
| C7 | C8 | C9 | 115.7° | 109.5° |
| C7 | C8 | O8 | 104.4° | 109.5° |
| C7 | C8 | H8 | 113.0° | 109.4° |
| O7 | C7 | H7 | 99.1° | 109.4° |
| C7 | O7 | HO7 | 86.5° | 106.8° |
| C9 | C8 | O8 | 106.6° | 109.5° |
| C9 | C8 | H8 | 107.9° | 109.4° |
| C8 | C9 | O9 | 111.0° | 109.5° |
| C8 | C9 | H92 | 104.2° | 109.5° |
| C8 | C9 | H91 | 121.0° | 109.5° |
| O8 | C8 | H8 | 108.9° | 109.5° |
| C8 | O8 | HO8 | 103.8° | 106.8° |
| O9 | C9 | H92 | 106.0° | 109.5° |
| O9 | C9 | H91 | 102.6° | 109.5° |
| C9 | O9 | HO9 | 99.3° | 106.8° |
| H92 | C9 | H91 | 111.3° | 109.4° |
| C11 | C10 | N5 | 116.4° | 120.0° |
| C11 | C10 | O10 | 123.8° | 120.0° |
| C10 | C11 | H111 | 110.0° | 109.5° |
| C10 | C11 | H113 | 108.7° | 109.5° |
| C10 | C11 | H112 | 115.3° | 109.5° |
| N5 | C10 | O10 | 119.8° | 120.0° |
| C10 | N5 | HN5 | 120.7° | 120.0° |
| H111 | C11 | H113 | 104.4° | 109.5° |
| H111 | C11 | H112 | 112.5° | 109.5° |
| H113 | C11 | H112 | 105.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1A | O1B | 174.6° | 179.9° |
| C1 | C2 | C3 | O2 | 117.5° | 119.8° |
| C1 | C2 | C3 | O6 | 139.7° | 120.0° |
| C1 | C2 | O2 | O6 | 102.3° | 119.9° |
| C1 | C2 | C3 | C4 | 155.8° | 58.8° |
| C1 | C2 | C3 | H32 | 25.5° | 61.0° |
| C1 | C2 | C3 | H31 | 66.5° | 178.7° |
| C1 | C2 | O6 | C6 | 167.5° | 52.5° |
| C2 | C1 | O1B | HO1B | 180.0° | 180.0° |
| C1 | C2 | O2 | HO2 | 129.1° | 60.2° |
| O1A | C1 | C2 | C3 | 18.3° | 143.2° |
| O1A | C1 | C2 | O2 | 113.0° | 97.0° |
| O1A | C1 | C2 | O6 | 163.8° | 22.9° |
| O1A | C1 | O1B | HO1B | 6.9° | 0.0° |
| O1B | C1 | C2 | C3 | 155.0° | 36.7° |
| O1B | C1 | C2 | O2 | 73.7° | 83.0° |
| O1B | C1 | C2 | O6 | 9.5° | 157.0° |
| C3 | C2 | O2 | O6 | 122.8° | 120.3° |
| C2 | C3 | C4 | H32 | 125.8° | 119.8° |
| C2 | C3 | C4 | H31 | 127.6° | 119.8° |
| C2 | C3 | H32 | H31 | 104.0° | 120.2° |
| C2 | C3 | C4 | C5 | 24.4° | 53.7° |
| C2 | C3 | C4 | O4 | 142.4° | 173.6° |
| C2 | C3 | C4 | H4 | 98.7° | 66.0° |
| C3 | C2 | O6 | C6 | 19.4° | 67.5° |
| C3 | C2 | O2 | HO2 | 5.8° | 180.0° |
| O2 | C2 | C3 | C4 | 86.8° | 178.6° |
| O2 | C2 | C3 | H32 | 143.0° | 58.8° |
| O2 | C2 | C3 | H31 | 50.9° | 61.5° |
| O2 | C2 | O6 | C6 | 104.5° | 172.4° |
| O6 | C2 | C3 | C4 | 16.1° | 61.2° |
| O6 | C2 | C3 | H32 | 114.2° | 178.9° |
| O6 | C2 | C3 | H31 | 153.8° | 58.6° |
| C2 | O6 | C6 | C5 | 19.0° | 67.5° |
| C2 | O6 | C6 | C7 | 139.6° | 172.3° |
| C2 | O6 | C6 | H6 | 99.9° | 52.6° |
| O6 | C2 | O2 | HO2 | 128.6° | 59.7° |
| C4 | C3 | H32 | H31 | 127.8° | 120.3° |
| C3 | C4 | C5 | O4 | 117.7° | 119.9° |
| C3 | C4 | C5 | H4 | 118.1° | 119.7° |
| C3 | C4 | O4 | H4 | 114.0° | 120.4° |
| C3 | C4 | C5 | C6 | 61.6° | 53.7° |
| C3 | C4 | C5 | N5 | 179.5° | 173.6° |
| C3 | C4 | C5 | H5 | 59.7° | 66.2° |
| C3 | C4 | O4 | HO4 | 84.4° | 60.8° |
| H32 | C3 | C4 | C5 | 150.1° | 173.5° |
| H32 | C3 | C4 | O4 | 91.8° | 66.6° |
| H32 | C3 | C4 | H4 | 27.1° | 53.8° |
| H31 | C3 | C4 | C5 | 103.2° | 66.1° |
| H31 | C3 | C4 | O4 | 14.8° | 53.7° |
| H31 | C3 | C4 | H4 | 133.7° | 174.1° |
| C5 | C4 | O4 | H4 | 124.9° | 120.4° |
| C4 | C5 | C6 | N5 | 114.8° | 119.9° |
| C4 | C5 | C6 | H5 | 121.7° | 119.9° |
| C4 | C5 | N5 | H5 | 119.8° | 120.1° |
| C4 | C5 | C6 | C7 | 174.9° | 178.8° |
| C4 | C5 | C6 | O6 | 58.4° | 61.2° |
| C4 | C5 | C6 | H6 | 60.3° | 58.9° |
| C4 | C5 | N5 | C10 | 121.7° | 90.1° |
| C4 | C5 | N5 | HN5 | 53.9° | 89.8° |
| C5 | C4 | O4 | HO4 | 154.6° | 180.0° |
| O4 | C4 | C5 | C6 | 179.2° | 173.6° |
| O4 | C4 | C5 | N5 | 61.9° | 66.5° |
| O4 | C4 | C5 | H5 | 58.0° | 53.7° |
| H4 | C4 | C5 | C6 | 56.5° | 66.0° |
| H4 | C4 | C5 | N5 | 62.4° | 53.9° |
| H4 | C4 | C5 | H5 | 177.8° | 174.1° |
| H4 | C4 | O4 | HO4 | 29.6° | 59.6° |
| C6 | C5 | N5 | H5 | 123.0° | 120.2° |
| C5 | C6 | C7 | O6 | 120.2° | 120.4° |
| C5 | C6 | C7 | H6 | 122.4° | 119.9° |
| C5 | C6 | O6 | H6 | 118.9° | 120.0° |
| C5 | C6 | C7 | C8 | 179.3° | 179.6° |
| C5 | C6 | C7 | O7 | 61.6° | 60.3° |
| C5 | C6 | C7 | H7 | 50.0° | 59.6° |
| C6 | C5 | N5 | C10 | 121.1° | 150.2° |
| C6 | C5 | N5 | HN5 | 63.3° | 29.8° |
| N5 | C5 | C6 | C7 | 70.3° | 58.9° |
| N5 | C5 | C6 | O6 | 173.2° | 178.9° |
| N5 | C5 | C6 | H6 | 54.5° | 61.0° |
| C5 | N5 | C10 | C11 | 178.0° | 180.0° |
| C5 | N5 | C10 | HN5 | 175.1° | 180.0° |
| C5 | N5 | C10 | O10 | 3.7° | 0.0° |
| H5 | C5 | C6 | C7 | 53.2° | 61.3° |
| H5 | C5 | C6 | O6 | 63.3° | 58.8° |
| H5 | C5 | C6 | H6 | 178.0° | 178.8° |
| H5 | C5 | N5 | C10 | 1.9° | 30.0° |
| H5 | C5 | N5 | HN5 | 173.7° | 150.0° |
| C7 | C6 | O6 | H6 | 120.5° | 119.8° |
| C6 | C7 | C8 | O7 | 122.2° | 120.0° |
| C6 | C7 | C8 | H7 | 130.7° | 120.0° |
| C6 | C7 | O7 | H7 | 121.1° | 120.0° |
| C6 | C7 | C8 | C9 | 170.3° | 180.0° |
| C6 | C7 | C8 | O8 | 53.6° | 60.0° |
| C6 | C7 | C8 | H8 | 64.5° | 60.1° |
| C6 | C7 | O7 | HO7 | 25.5° | 60.0° |
| O6 | C6 | C7 | C8 | 60.5° | 60.0° |
| O6 | C6 | C7 | O7 | 58.6° | 60.0° |
| O6 | C6 | C7 | H7 | 170.2° | 179.9° |
| H6 | C6 | C7 | C8 | 56.9° | 59.8° |
| H6 | C6 | C7 | O7 | 176.0° | 179.8° |
| H6 | C6 | C7 | H7 | 72.4° | 60.3° |
| C8 | C7 | O7 | H7 | 116.2° | 120.0° |
| C7 | C8 | C9 | O8 | 115.5° | 120.0° |
| C7 | C8 | C9 | H8 | 127.7° | 120.0° |
| C7 | C8 | O8 | H8 | 121.0° | 120.0° |
| C7 | C8 | C9 | O9 | 61.1° | 180.0° |
| C7 | C8 | C9 | H92 | 52.6° | 60.0° |
| C7 | C8 | C9 | H91 | 178.7° | 60.0° |
| C8 | C7 | O7 | HO7 | 97.2° | 60.0° |
| C7 | C8 | O8 | HO8 | 146.6° | 60.0° |
| O7 | C7 | C8 | C9 | 67.4° | 60.0° |
| O7 | C7 | C8 | O8 | 175.8° | 180.0° |
| O7 | C7 | C8 | H8 | 57.7° | 60.0° |
| H7 | C7 | C8 | C9 | 39.7° | 59.9° |
| H7 | C7 | C8 | O8 | 77.1° | 60.1° |
| H7 | C7 | C8 | H8 | 164.8° | 179.9° |
| H7 | C7 | O7 | HO7 | 146.6° | 180.0° |
| C9 | C8 | O8 | H8 | 116.1° | 120.0° |
| C8 | C9 | O9 | H92 | 112.6° | 120.0° |
| C8 | C9 | O9 | H91 | 130.7° | 120.0° |
| C8 | C9 | H92 | H91 | 132.0° | 120.0° |
| C9 | C8 | O8 | HO8 | 23.7° | 60.0° |
| C8 | C9 | O9 | HO9 | 28.5° | 180.0° |
| O8 | C8 | C9 | O9 | 54.4° | 60.0° |
| O8 | C8 | C9 | H92 | 168.1° | 180.0° |
| O8 | C8 | C9 | H91 | 65.8° | 60.1° |
| H8 | C8 | C9 | O9 | 171.2° | 60.0° |
| H8 | C8 | C9 | H92 | 75.1° | 60.0° |
| H8 | C8 | C9 | H91 | 50.9° | 179.9° |
| H8 | C8 | O8 | HO8 | 92.4° | 180.0° |
| O9 | C9 | H92 | H91 | 110.8° | 120.0° |
| H92 | C9 | O9 | HO9 | 141.1° | 60.0° |
| H91 | C9 | O9 | HO9 | 102.2° | 60.0° |
| C11 | C10 | N5 | O10 | 178.4° | 180.0° |
| C10 | C11 | H111 | H113 | 116.5° | 120.0° |
| C10 | C11 | H111 | H112 | 130.0° | 120.0° |
| C10 | C11 | H113 | H112 | 124.0° | 120.0° |
| C11 | C10 | N5 | HN5 | 2.9° | 0.0° |
| N5 | C10 | C11 | H111 | 47.4° | 180.0° |
| N5 | C10 | C11 | H113 | 66.3° | 60.0° |
| N5 | C10 | C11 | H112 | 175.9° | 60.0° |
| O10 | C10 | C11 | H111 | 130.8° | 0.0° |
| O10 | C10 | C11 | H113 | 115.4° | 120.0° |
| O10 | C10 | C11 | H112 | 2.4° | 120.0° |
| O10 | C10 | N5 | HN5 | 178.8° | 180.0° |
| H111 | C11 | H113 | H112 | 118.6° | 120.0° |
