9SG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1 | doub | 1.21Å | 1.27Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| O1B | C1 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| N5 | C10 | sing | 1.35Å | 1.34Å | |
| N5 | C5 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.56Å | |
| C10 | O10 | doub | 1.21Å | 1.21Å | |
| O8 | C8 | sing | 1.43Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.57Å | |
| C3 | FAI | sing | 1.40Å | 1.40Å | |
| C2 | O6 | sing | 1.43Å | 1.44Å | |
| C2 | FAJ | sing | 1.40Å | 1.35Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | O9 | sing | 1.43Å | 1.42Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H7A | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 122.4° | 120.0° |
| O1A | C1 | C2 | 119.0° | 120.0° |
| C11 | C10 | N5 | 118.9° | 120.0° |
| C11 | C10 | O10 | 116.8° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| O1B | C1 | C2 | 118.6° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | C3 | 115.5° | 109.5° |
| C1 | C2 | O6 | 111.6° | 109.5° |
| C1 | C2 | FAJ | 106.1° | 109.4° |
| C10 | N5 | C5 | 124.3° | 120.0° |
| N5 | C10 | O10 | 124.3° | 119.9° |
| C10 | N5 | HN5 | 117.9° | 120.0° |
| N5 | C5 | C4 | 110.4° | 109.5° |
| N5 | C5 | C6 | 109.9° | 109.5° |
| C5 | N5 | HN5 | 117.9° | 120.0° |
| N5 | C5 | H5 | 110.6° | 109.5° |
| C5 | C4 | C3 | 110.4° | 109.0° |
| C4 | C5 | C6 | 106.3° | 109.2° |
| C4 | C5 | H5 | 109.9° | 109.6° |
| C5 | C4 | H4 | 109.2° | 109.6° |
| C5 | C4 | H7A | 109.3° | 109.6° |
| C4 | C3 | C2 | 113.9° | 109.2° |
| C4 | C3 | FAI | 110.6° | 109.5° |
| C3 | C4 | H4 | 109.3° | 109.5° |
| C3 | C4 | H7A | 109.3° | 109.5° |
| C4 | C3 | H32 | 106.8° | 109.5° |
| O8 | C8 | C7 | 114.1° | 109.5° |
| O8 | C8 | C9 | 110.7° | 109.5° |
| O8 | C8 | H8 | 107.6° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 113.9° |
| C5 | C6 | C7 | 118.0° | 109.5° |
| C5 | C6 | O6 | 111.9° | 109.4° |
| C6 | C5 | H5 | 109.7° | 109.5° |
| C5 | C6 | H6 | 108.0° | 109.4° |
| C7 | C6 | O6 | 101.0° | 109.5° |
| C6 | C7 | C8 | 111.5° | 109.5° |
| C6 | C7 | O7 | 107.3° | 109.4° |
| C7 | C6 | H6 | 108.2° | 109.4° |
| C6 | C7 | H7 | 108.8° | 109.5° |
| C6 | O6 | C2 | 116.7° | 114.1° |
| O6 | C6 | H6 | 109.3° | 109.5° |
| C2 | C3 | FAI | 109.7° | 109.5° |
| C3 | C2 | O6 | 105.6° | 109.5° |
| C3 | C2 | FAJ | 111.1° | 109.5° |
| C2 | C3 | H32 | 106.7° | 109.6° |
| FAI | C3 | H32 | 108.8° | 109.6° |
| O6 | C2 | FAJ | 106.7° | 109.5° |
| C8 | C7 | O7 | 110.4° | 109.5° |
| C7 | C8 | C9 | 110.2° | 109.5° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C7 | C8 | H8 | 106.8° | 109.5° |
| O7 | C7 | H7 | 110.2° | 109.4° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C8 | C9 | O9 | 107.3° | 109.5° |
| C9 | C8 | H8 | 107.0° | 109.4° |
| C8 | C9 | H92 | 110.0° | 109.5° |
| C8 | C9 | H91 | 110.0° | 109.5° |
| O9 | C9 | H92 | 110.0° | 109.5° |
| O9 | C9 | H91 | 110.0° | 109.4° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.4° | 109.5° |
| H4 | C4 | H7A | 109.5° | 109.6° |
| H92 | C9 | H91 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 177.9° | 179.9° |
| O1A | C1 | C2 | C3 | 39.0° | 136.4° |
| O1A | C1 | C2 | O6 | 159.6° | 16.4° |
| O1A | C1 | C2 | FAJ | 84.6° | 103.6° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.1° |
| C11 | C10 | N5 | O10 | 177.9° | 179.8° |
| C11 | C10 | N5 | C5 | 179.4° | 179.7° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.1° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| C11 | C10 | N5 | HN5 | 0.6° | 0.3° |
| O1B | C1 | C2 | C3 | 143.1° | 43.7° |
| O1B | C1 | C2 | O6 | 22.5° | 163.7° |
| O1B | C1 | C2 | FAJ | 93.3° | 76.4° |
| C1 | C2 | C3 | C4 | 72.5° | 62.4° |
| C1 | C2 | O6 | C6 | 69.9° | 58.8° |
| C1 | C2 | C3 | O6 | 123.8° | 120.0° |
| C1 | C2 | C3 | FAJ | 120.9° | 120.0° |
| C1 | C2 | C3 | FAI | 162.9° | 177.7° |
| C1 | C2 | O6 | FAJ | 115.5° | 120.0° |
| C1 | C2 | C3 | H32 | 45.2° | 57.5° |
| C2 | C1 | O1B | HO1B | 177.9° | 180.0° |
| C10 | N5 | C5 | HN5 | 180.0° | 180.0° |
| C10 | N5 | C5 | C4 | 111.7° | 85.3° |
| C10 | N5 | C5 | C6 | 131.4° | 155.0° |
| N5 | C10 | C11 | H111 | 178.1° | 179.7° |
| N5 | C10 | C11 | H113 | 58.1° | 59.8° |
| N5 | C10 | C11 | H112 | 61.9° | 60.2° |
| C10 | N5 | C5 | H5 | 10.1° | 34.9° |
| N5 | C5 | C4 | C6 | 119.2° | 119.9° |
| N5 | C5 | C4 | H5 | 122.2° | 120.2° |
| N5 | C5 | C4 | C3 | 173.8° | 176.9° |
| C5 | N5 | C10 | O10 | 2.6° | 0.1° |
| N5 | C5 | C6 | H5 | 121.8° | 120.1° |
| N5 | C5 | C6 | C7 | 65.2° | 62.5° |
| N5 | C5 | C6 | O6 | 178.2° | 177.5° |
| N5 | C5 | C4 | H4 | 53.7° | 57.0° |
| N5 | C5 | C4 | H7A | 66.0° | 63.3° |
| N5 | C5 | C6 | H6 | 57.7° | 57.5° |
| C5 | C4 | C3 | H4 | 120.1° | 119.9° |
| C5 | C4 | C3 | H7A | 120.2° | 119.8° |
| C4 | C5 | C6 | H5 | 118.7° | 120.0° |
| C4 | C5 | C6 | C7 | 175.2° | 177.6° |
| C4 | C5 | C6 | O6 | 58.6° | 57.6° |
| C5 | C4 | C3 | C2 | 54.9° | 57.0° |
| C5 | C4 | C3 | FAI | 69.3° | 62.9° |
| C4 | C5 | N5 | HN5 | 68.3° | 94.7° |
| C5 | C4 | H4 | H7A | 119.6° | 120.3° |
| C5 | C4 | C3 | H32 | 172.4° | 176.9° |
| C4 | C5 | C6 | H6 | 61.8° | 62.4° |
| C3 | C4 | C5 | C6 | 54.6° | 57.0° |
| C4 | C3 | C2 | FAI | 124.6° | 119.9° |
| C4 | C3 | C2 | H32 | 117.6° | 119.8° |
| C4 | C3 | FAI | H32 | 117.1° | 120.1° |
| C4 | C3 | C2 | O6 | 51.4° | 57.6° |
| C4 | C3 | C2 | FAJ | 166.6° | 177.6° |
| C3 | C4 | C5 | H5 | 63.9° | 62.9° |
| C3 | C4 | H4 | H7A | 119.6° | 120.2° |
| O10 | C10 | C11 | H111 | 0.0° | 0.1° |
| O10 | C10 | C11 | H113 | 120.0° | 120.0° |
| O10 | C10 | C11 | H112 | 120.0° | 120.0° |
| O10 | C10 | N5 | HN5 | 177.4° | 180.0° |
| O8 | C8 | C7 | C6 | 26.7° | 60.0° |
| O8 | C8 | C7 | C9 | 125.3° | 120.0° |
| O8 | C8 | C7 | H8 | 118.8° | 120.1° |
| O8 | C8 | C7 | O7 | 145.9° | 180.0° |
| O8 | C8 | C9 | H8 | 117.1° | 120.0° |
| O8 | C8 | C9 | O9 | 173.5° | 65.0° |
| O8 | C8 | C7 | H7 | 93.2° | 60.0° |
| O8 | C8 | C9 | H92 | 66.8° | 175.0° |
| O8 | C8 | C9 | H91 | 53.9° | 55.0° |
| C5 | C6 | C7 | O6 | 122.3° | 119.9° |
| C5 | C6 | C7 | H6 | 122.9° | 120.0° |
| C5 | C6 | O6 | H6 | 119.7° | 120.0° |
| C5 | C6 | O6 | C2 | 63.9° | 61.1° |
| C5 | C6 | C7 | C8 | 170.9° | 175.0° |
| C5 | C6 | C7 | O7 | 49.9° | 55.0° |
| C6 | C5 | N5 | HN5 | 48.6° | 25.0° |
| C6 | C5 | C4 | H4 | 65.5° | 62.9° |
| C6 | C5 | C4 | H7A | 174.8° | 176.8° |
| C5 | C6 | C7 | H7 | 69.3° | 64.9° |
| C7 | C6 | O6 | H6 | 113.9° | 120.0° |
| C7 | C6 | O6 | C2 | 169.7° | 178.9° |
| C6 | C7 | C8 | O7 | 119.2° | 120.0° |
| C6 | C7 | C8 | H7 | 119.9° | 120.0° |
| C6 | C7 | O7 | H7 | 118.3° | 120.0° |
| C6 | C7 | C8 | C9 | 152.0° | 180.0° |
| C7 | C6 | C5 | H5 | 56.5° | 57.6° |
| C6 | C7 | O7 | HO7 | 180.0° | 60.0° |
| C6 | C7 | C8 | H8 | 92.1° | 60.0° |
| C6 | O6 | C2 | C3 | 56.3° | 61.2° |
| C6 | O6 | C2 | FAJ | 174.7° | 178.8° |
| O6 | C6 | C7 | C8 | 48.6° | 55.1° |
| O6 | C6 | C7 | O7 | 72.4° | 64.9° |
| O6 | C6 | C5 | H5 | 60.1° | 62.4° |
| O6 | C6 | C7 | H7 | 168.4° | 175.1° |
| C2 | C3 | FAI | H32 | 116.4° | 120.2° |
| C3 | C2 | O6 | FAJ | 118.3° | 120.0° |
| C2 | C3 | C4 | H4 | 65.3° | 62.9° |
| C2 | C3 | C4 | H7A | 175.0° | 176.8° |
| FAI | C3 | C2 | O6 | 73.2° | 62.3° |
| FAI | C3 | C2 | FAJ | 42.0° | 57.7° |
| FAI | C3 | C4 | H4 | 170.6° | 177.2° |
| FAI | C3 | C4 | H7A | 50.9° | 56.9° |
| O6 | C2 | C3 | H32 | 169.0° | 177.5° |
| C2 | O6 | C6 | H6 | 55.7° | 58.8° |
| FAJ | C2 | C3 | H32 | 75.7° | 62.5° |
| C8 | C7 | O7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 115.7° | 120.0° |
| C7 | C8 | C9 | O9 | 59.3° | 175.0° |
| C8 | C7 | C6 | H6 | 66.2° | 65.0° |
| C8 | C7 | O7 | HO7 | 58.3° | 60.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C7 | C8 | C9 | H92 | 60.4° | 54.9° |
| C7 | C8 | C9 | H91 | 178.9° | 65.0° |
| O7 | C7 | C8 | C9 | 88.8° | 60.0° |
| O7 | C7 | C6 | H6 | 172.8° | 175.0° |
| O7 | C7 | C8 | H8 | 27.1° | 59.9° |
| C8 | C9 | O9 | H92 | 119.7° | 120.1° |
| C8 | C9 | O9 | H91 | 119.6° | 120.0° |
| C9 | C8 | C7 | H7 | 32.1° | 60.0° |
| C9 | C8 | O8 | HO8 | 55.0° | 60.0° |
| C8 | C9 | H92 | H91 | 121.0° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| O9 | C9 | C8 | H8 | 56.5° | 55.0° |
| O9 | C9 | H92 | H91 | 121.0° | 119.9° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
| HN5 | N5 | C5 | H5 | 169.9° | 145.1° |
| H5 | C5 | C4 | H4 | 175.9° | 177.2° |
| H5 | C5 | C4 | H7A | 56.2° | 56.9° |
| H5 | C5 | C6 | H6 | 179.5° | 177.6° |
| H4 | C4 | C3 | H32 | 52.3° | 57.0° |
| H7A | C4 | C3 | H32 | 67.4° | 63.3° |
| H6 | C6 | C7 | H7 | 53.6° | 55.0° |
| H7 | C7 | O7 | HO7 | 61.7° | 179.9° |
| H7 | C7 | C8 | H8 | 148.0° | 179.9° |
| H8 | C8 | O8 | HO8 | 61.7° | 179.9° |
| H8 | C8 | C9 | H92 | 176.1° | 65.0° |
| H8 | C8 | C9 | H91 | 63.2° | 175.0° |
| H92 | C9 | O9 | HO9 | 60.4° | 60.0° |
| H91 | C9 | O9 | HO9 | 60.3° | 60.0° |
