SKD
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 | 1.54Å | 1.54Å | |
| C2 | O6 | sing | 1.44Å | 1.42Å | |
| C2 | O7 | sing | 1.44Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.54Å | 1.56Å | |
| C5 | N5 | sing | 1.46Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C6 | O6 | sing | 1.45Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | O7 | sing | 1.44Å | 1.45Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.42Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | O9 | sing | 1.43Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | N5 | sing | 1.35Å | 1.33Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| O1B | HOB1 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1A | 119.0° | 120.1° |
| C2 | C1 | O1B | 119.2° | 120.0° |
| C1 | C2 | C3 | 111.9° | 111.3° |
| C1 | C2 | O6 | 111.7° | 112.2° |
| C1 | C2 | O7 | 108.2° | 111.4° |
| O1A | C1 | O1B | 121.8° | 120.0° |
| C1 | O1B | HOB1 | 119.2° | 119.9° |
| C3 | C2 | O6 | 107.2° | 107.5° |
| C3 | C2 | O7 | 111.6° | 108.2° |
| C2 | C3 | C4 | 108.2° | 108.8° |
| C2 | C3 | H31 | 112.7° | 109.6° |
| C2 | C3 | H32 | 112.7° | 109.5° |
| O6 | C2 | O7 | 106.2° | 105.9° |
| C2 | O6 | C6 | 103.7° | 102.8° |
| C2 | O7 | C7 | 107.8° | 106.9° |
| C4 | C3 | H31 | 112.7° | 109.6° |
| C4 | C3 | H32 | 112.7° | 109.6° |
| C3 | C4 | C5 | 110.5° | 109.2° |
| C3 | C4 | O4 | 111.0° | 109.5° |
| C3 | C4 | H4 | 107.9° | 109.5° |
| H31 | C3 | H32 | 97.7° | 109.7° |
| C5 | C4 | O4 | 110.1° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C4 | C5 | C6 | 110.1° | 108.7° |
| C4 | C5 | N5 | 110.7° | 109.6° |
| C4 | C5 | H5 | 109.2° | 109.6° |
| O4 | C4 | H4 | 108.4° | 109.5° |
| C4 | O4 | HO4 | 111.0° | 106.9° |
| C6 | C5 | N5 | 112.4° | 109.7° |
| C6 | C5 | H5 | 107.5° | 109.7° |
| C5 | C6 | C7 | 102.6° | 107.7° |
| C5 | C6 | O6 | 107.7° | 107.0° |
| C5 | C6 | H6 | 112.8° | 113.3° |
| N5 | C5 | H5 | 106.8° | 109.6° |
| C5 | N5 | C10 | 120.8° | 120.0° |
| C5 | N5 | HN5 | 124.1° | 120.0° |
| C7 | C6 | O6 | 102.7° | 102.4° |
| C7 | C6 | H6 | 117.2° | 112.7° |
| C6 | C7 | C8 | 112.9° | 110.4° |
| C6 | C7 | O7 | 102.7° | 105.1° |
| C6 | C7 | H7 | 111.8° | 110.3° |
| O6 | C6 | H6 | 112.7° | 112.9° |
| C8 | C7 | O7 | 109.5° | 110.3° |
| C8 | C7 | H7 | 105.3° | 110.3° |
| C7 | C8 | C9 | 111.5° | 109.5° |
| C7 | C8 | O8 | 109.8° | 109.4° |
| C7 | C8 | H8 | 107.8° | 109.4° |
| O7 | C7 | H7 | 115.0° | 110.3° |
| C9 | C8 | O8 | 109.5° | 109.5° |
| C9 | C8 | H8 | 108.2° | 109.5° |
| C8 | C9 | O9 | 109.4° | 109.5° |
| C8 | C9 | H91 | 112.2° | 109.5° |
| C8 | C9 | H92 | 112.2° | 109.5° |
| O8 | C8 | H8 | 109.9° | 109.5° |
| C8 | O8 | HO8 | 109.9° | 106.8° |
| O9 | C9 | H91 | 112.2° | 109.4° |
| O9 | C9 | H92 | 112.3° | 109.4° |
| C9 | O9 | HO9 | 109.4° | 106.9° |
| H91 | C9 | H92 | 98.2° | 109.5° |
| C11 | C10 | N5 | 117.4° | 120.0° |
| C11 | C10 | O10 | 119.6° | 120.0° |
| C10 | C11 | H111 | 117.4° | 109.5° |
| C10 | C11 | H112 | 109.3° | 109.5° |
| C10 | C11 | H113 | 109.3° | 109.5° |
| N5 | C10 | O10 | 123.0° | 120.1° |
| C10 | N5 | HN5 | 115.2° | 120.0° |
| H111 | C11 | H112 | 109.3° | 109.4° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 100.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1A | O1B | 177.4° | 179.8° |
| C1 | C2 | C3 | O6 | 122.8° | 123.3° |
| C1 | C2 | C3 | O7 | 121.4° | 122.7° |
| C1 | C2 | O6 | O7 | 117.7° | 121.7° |
| C1 | C2 | C3 | C4 | 149.0° | 172.8° |
| C1 | C2 | C3 | H31 | 85.6° | 67.3° |
| C1 | C2 | C3 | H32 | 23.7° | 53.0° |
| C1 | C2 | O6 | C6 | 153.1° | 162.5° |
| C1 | C2 | O7 | C7 | 134.5° | 148.3° |
| C2 | C1 | O1B | HOB1 | 180.0° | 179.9° |
| O1A | C1 | C2 | C3 | 20.9° | 120.1° |
| O1A | C1 | C2 | O6 | 141.1° | 119.3° |
| O1A | C1 | C2 | O7 | 102.4° | 0.8° |
| O1A | C1 | O1B | HOB1 | 2.6° | 0.1° |
| O1B | C1 | C2 | C3 | 161.6° | 60.1° |
| O1B | C1 | C2 | O6 | 41.4° | 60.5° |
| O1B | C1 | C2 | O7 | 75.1° | 179.1° |
| C3 | C2 | O6 | O7 | 119.4° | 115.5° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.3° | 119.8° |
| C2 | C3 | H31 | H32 | 118.5° | 120.3° |
| C2 | C3 | C4 | C5 | 38.2° | 51.5° |
| C2 | C3 | C4 | O4 | 160.6° | 68.4° |
| C2 | C3 | C4 | H4 | 80.8° | 171.5° |
| C3 | C2 | O6 | C6 | 84.0° | 74.7° |
| C3 | C2 | O7 | C7 | 102.0° | 89.0° |
| O6 | C2 | C3 | C4 | 26.3° | 63.9° |
| O6 | C2 | C3 | H31 | 151.6° | 55.9° |
| O6 | C2 | C3 | H32 | 99.0° | 176.3° |
| C2 | O6 | C6 | C5 | 66.4° | 75.0° |
| C2 | O6 | C6 | C7 | 41.5° | 38.1° |
| C2 | O6 | C6 | H6 | 168.5° | 159.6° |
| O6 | C2 | O7 | C7 | 14.5° | 26.1° |
| O7 | C2 | C3 | C4 | 89.6° | 50.1° |
| O7 | C2 | C3 | H31 | 35.7° | 169.9° |
| O7 | C2 | C3 | H32 | 145.1° | 69.7° |
| C2 | O7 | C7 | C6 | 10.8° | 1.7° |
| O7 | C2 | O6 | C6 | 35.5° | 40.8° |
| C2 | O7 | C7 | C8 | 109.4° | 120.7° |
| C2 | O7 | C7 | H7 | 132.4° | 117.2° |
| C4 | C3 | H31 | H32 | 118.6° | 120.3° |
| C3 | C4 | C5 | O4 | 122.9° | 119.9° |
| C3 | C4 | C5 | H4 | 118.4° | 120.0° |
| C3 | C4 | O4 | H4 | 118.3° | 120.1° |
| C3 | C4 | C5 | C6 | 53.1° | 52.1° |
| C3 | C4 | C5 | N5 | 177.9° | 67.7° |
| C3 | C4 | C5 | H5 | 64.7° | 172.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.2° |
| H31 | C3 | C4 | C5 | 87.0° | 68.3° |
| H31 | C3 | C4 | O4 | 35.3° | 171.7° |
| H31 | C3 | C4 | H4 | 153.9° | 51.7° |
| H32 | C3 | C4 | C5 | 163.5° | 171.3° |
| H32 | C3 | C4 | O4 | 74.1° | 51.3° |
| H32 | C3 | C4 | H4 | 44.5° | 68.7° |
| C5 | C4 | O4 | H4 | 119.0° | 120.1° |
| C4 | C5 | C6 | N5 | 123.9° | 119.8° |
| C4 | C5 | C6 | H5 | 118.9° | 119.8° |
| C4 | C5 | N5 | H5 | 118.8° | 120.3° |
| C4 | C5 | C6 | C7 | 108.9° | 44.8° |
| C4 | C5 | C6 | O6 | 1.0° | 64.7° |
| C4 | C5 | C6 | H6 | 124.1° | 170.2° |
| C4 | C5 | N5 | C10 | 145.1° | 90.3° |
| C4 | C5 | N5 | HN5 | 34.9° | 89.7° |
| C5 | C4 | O4 | HO4 | 57.4° | 180.0° |
| O4 | C4 | C5 | C6 | 176.1° | 67.8° |
| O4 | C4 | C5 | N5 | 59.1° | 172.3° |
| O4 | C4 | C5 | H5 | 58.3° | 52.0° |
| H4 | C4 | C5 | C6 | 65.3° | 172.1° |
| H4 | C4 | C5 | N5 | 59.6° | 52.2° |
| H4 | C4 | C5 | H5 | 176.9° | 68.0° |
| H4 | C4 | O4 | HO4 | 61.7° | 59.9° |
| C6 | C5 | N5 | H5 | 117.7° | 120.4° |
| C5 | C6 | C7 | O6 | 111.7° | 112.6° |
| C5 | C6 | C7 | H6 | 124.2° | 125.8° |
| C5 | C6 | O6 | H6 | 125.1° | 125.4° |
| C5 | C6 | C7 | C8 | 162.5° | 151.2° |
| C5 | C6 | C7 | O7 | 79.8° | 89.9° |
| C5 | C6 | C7 | H7 | 44.0° | 29.0° |
| C6 | C5 | N5 | C10 | 91.4° | 150.4° |
| C6 | C5 | N5 | HN5 | 88.6° | 29.6° |
| N5 | C5 | C6 | C7 | 127.3° | 164.6° |
| N5 | C5 | C6 | O6 | 124.8° | 55.1° |
| N5 | C5 | C6 | H6 | 0.2° | 70.0° |
| C5 | N5 | C10 | C11 | 178.7° | 180.0° |
| C5 | N5 | C10 | HN5 | 180.0° | 180.0° |
| C5 | N5 | C10 | O10 | 4.1° | 0.0° |
| H5 | C5 | C6 | C7 | 10.0° | 75.1° |
| H5 | C5 | C6 | O6 | 117.9° | 175.5° |
| H5 | C5 | C6 | H6 | 117.0° | 50.3° |
| H5 | C5 | N5 | C10 | 26.2° | 30.0° |
| H5 | C5 | N5 | HN5 | 153.7° | 150.0° |
| C7 | C6 | O6 | H6 | 127.0° | 121.5° |
| C6 | C7 | C8 | O7 | 113.7° | 115.7° |
| C6 | C7 | C8 | H7 | 122.2° | 122.1° |
| C6 | C7 | O7 | H7 | 121.6° | 118.9° |
| C6 | C7 | C8 | C9 | 63.7° | 177.2° |
| C6 | C7 | C8 | O8 | 57.9° | 62.8° |
| C6 | C7 | C8 | H8 | 177.7° | 57.2° |
| O6 | C6 | C7 | C8 | 85.8° | 96.2° |
| O6 | C6 | C7 | O7 | 32.0° | 22.7° |
| O6 | C6 | C7 | H7 | 155.8° | 141.6° |
| H6 | C6 | C7 | C8 | 38.3° | 25.4° |
| H6 | C6 | C7 | O7 | 156.1° | 144.4° |
| H6 | C6 | C7 | H7 | 80.2° | 96.7° |
| C8 | C7 | O7 | H7 | 118.2° | 122.2° |
| C7 | C8 | C9 | O8 | 121.8° | 120.0° |
| C7 | C8 | C9 | H8 | 118.4° | 120.0° |
| C7 | C8 | O8 | H8 | 118.5° | 120.0° |
| C7 | C8 | C9 | O9 | 77.7° | 180.0° |
| C7 | C8 | C9 | H91 | 157.0° | 60.0° |
| C7 | C8 | C9 | H92 | 47.6° | 60.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| O7 | C7 | C8 | C9 | 177.4° | 61.4° |
| O7 | C7 | C8 | O8 | 55.8° | 178.6° |
| O7 | C7 | C8 | H8 | 63.9° | 58.6° |
| H7 | C7 | C8 | C9 | 58.5° | 60.7° |
| H7 | C7 | C8 | O8 | 179.9° | 59.3° |
| H7 | C7 | C8 | H8 | 60.1° | 179.3° |
| C9 | C8 | O8 | H8 | 118.8° | 120.0° |
| C8 | C9 | O9 | H91 | 125.2° | 120.1° |
| C8 | C9 | O9 | H92 | 125.2° | 120.0° |
| C8 | C9 | H91 | H92 | 118.1° | 120.0° |
| C9 | C8 | O8 | HO8 | 57.3° | 60.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| O8 | C8 | C9 | O9 | 44.1° | 60.0° |
| O8 | C8 | C9 | H91 | 81.2° | 180.0° |
| O8 | C8 | C9 | H92 | 169.4° | 59.9° |
| H8 | C8 | C9 | O9 | 163.9° | 60.1° |
| H8 | C8 | C9 | H91 | 38.6° | 60.0° |
| H8 | C8 | C9 | H92 | 70.8° | 180.0° |
| H8 | C8 | O8 | HO8 | 61.5° | 180.0° |
| O9 | C9 | H91 | H92 | 118.2° | 119.9° |
| H91 | C9 | O9 | HO9 | 54.8° | 59.9° |
| H92 | C9 | O9 | HO9 | 54.7° | 60.1° |
| C11 | C10 | N5 | O10 | 177.2° | 180.0° |
| C10 | C11 | H111 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H113 | 125.3° | 120.0° |
| C10 | C11 | H112 | H113 | 115.0° | 120.0° |
| C11 | C10 | N5 | HN5 | 1.3° | 0.0° |
| N5 | C10 | C11 | H111 | 180.0° | 180.0° |
| N5 | C10 | C11 | H112 | 54.7° | 60.1° |
| N5 | C10 | C11 | H113 | 54.7° | 60.0° |
| O10 | C10 | C11 | H111 | 2.8° | 0.0° |
| O10 | C10 | C11 | H112 | 128.0° | 119.9° |
| O10 | C10 | C11 | H113 | 122.6° | 120.0° |
| O10 | C10 | N5 | HN5 | 175.9° | 180.0° |
| H111 | C11 | H112 | H113 | 115.2° | 120.0° |
