9SM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1 | doub | 1.21Å | 1.30Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| O1B | C1 | sing | 1.34Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| N5 | C10 | sing | 1.35Å | 1.33Å | |
| N5 | C5 | sing | 1.46Å | 1.46Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C10 | O10 | doub | 1.21Å | 1.22Å | |
| O8 | C8 | sing | 1.43Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | FAI | sing | 1.40Å | 1.39Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C2 | O6 | sing | 1.43Å | 1.40Å | |
| C2 | FAJ | sing | 1.40Å | 1.31Å | |
| C8 | C7 | sing | 1.53Å | 1.56Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | O9 | sing | 1.43Å | 1.43Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 123.4° | 120.0° |
| O1A | C1 | C2 | 121.0° | 120.0° |
| C11 | C10 | N5 | 119.2° | 120.0° |
| C11 | C10 | O10 | 118.7° | 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 | 115.5° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | C3 | 110.3° | 109.5° |
| C1 | C2 | O6 | 119.2° | 109.5° |
| C1 | C2 | FAJ | 110.1° | 109.4° |
| C10 | N5 | C5 | 119.7° | 120.0° |
| N5 | C10 | O10 | 122.0° | 120.0° |
| C10 | N5 | HN5 | 120.2° | 120.0° |
| N5 | C5 | C4 | 107.1° | 109.5° |
| N5 | C5 | C6 | 108.8° | 109.5° |
| N5 | C5 | H5 | 111.2° | 109.6° |
| C5 | N5 | HN5 | 120.2° | 120.0° |
| O4 | C4 | C5 | 104.1° | 109.6° |
| O4 | C4 | C3 | 103.9° | 109.5° |
| O4 | C4 | H4 | 113.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C4 | C3 | 111.4° | 109.1° |
| C4 | C5 | C6 | 109.1° | 109.1° |
| C5 | C4 | H4 | 111.9° | 109.7° |
| C4 | C5 | H5 | 110.3° | 109.5° |
| C4 | C3 | C2 | 110.9° | 109.2° |
| C4 | C3 | FAI | 115.4° | 109.5° |
| C4 | C3 | H32 | 107.1° | 109.6° |
| C3 | C4 | H4 | 111.6° | 109.5° |
| O8 | C8 | C7 | 120.8° | 109.5° |
| O8 | C8 | C9 | 109.5° | 109.5° |
| O8 | C8 | H8 | 105.2° | 109.4° |
| C8 | O8 | HO8 | 109.5° | 113.9° |
| C5 | C6 | O6 | 110.5° | 109.4° |
| C5 | C6 | C7 | 120.9° | 109.5° |
| C5 | C6 | H6 | 107.5° | 109.5° |
| C6 | C5 | H5 | 110.2° | 109.5° |
| C2 | C3 | FAI | 106.8° | 109.5° |
| C3 | C2 | O6 | 108.0° | 109.5° |
| C3 | C2 | FAJ | 110.0° | 109.5° |
| C2 | C3 | H32 | 107.3° | 109.5° |
| FAI | C3 | H32 | 109.0° | 109.5° |
| O6 | C6 | C7 | 101.2° | 109.5° |
| C6 | O6 | C2 | 116.8° | 114.1° |
| O6 | C6 | H6 | 108.7° | 109.5° |
| C6 | C7 | C8 | 105.0° | 109.5° |
| C7 | C6 | H6 | 107.6° | 109.5° |
| C6 | C7 | H7 | 110.6° | 109.4° |
| C6 | C7 | H7A | 110.6° | 109.5° |
| O6 | C2 | FAJ | 98.6° | 109.5° |
| C7 | C8 | C9 | 110.5° | 109.5° |
| C8 | C7 | H7 | 110.6° | 109.5° |
| C8 | C7 | H7A | 110.6° | 109.5° |
| C7 | C8 | H8 | 104.4° | 109.5° |
| C8 | C9 | O9 | 102.9° | 109.5° |
| C9 | C8 | H8 | 105.1° | 109.5° |
| C8 | C9 | H92 | 111.1° | 109.4° |
| C8 | C9 | H91 | 111.1° | 109.5° |
| O9 | C9 | H92 | 111.1° | 109.5° |
| O9 | C9 | H91 | 111.1° | 109.4° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 177.2° | 180.0° |
| O1A | C1 | C2 | C3 | 29.9° | 136.3° |
| O1A | C1 | C2 | O6 | 155.7° | 16.4° |
| O1A | C1 | C2 | FAJ | 91.6° | 103.7° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| C11 | C10 | N5 | O10 | 176.7° | 180.0° |
| C11 | C10 | N5 | C5 | 179.6° | 180.0° |
| C11 | C10 | N5 | HN5 | 0.4° | 0.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H113 | H112 | 120.0° | 120.0° |
| O1B | C1 | C2 | C3 | 152.8° | 43.6° |
| O1B | C1 | C2 | O6 | 27.1° | 163.6° |
| O1B | C1 | C2 | FAJ | 85.6° | 76.4° |
| C1 | C2 | C3 | C4 | 77.2° | 62.4° |
| C1 | C2 | C3 | O6 | 131.8° | 120.0° |
| C1 | C2 | C3 | FAJ | 121.6° | 120.0° |
| C1 | C2 | C3 | FAI | 156.3° | 177.7° |
| C1 | C2 | O6 | C6 | 66.6° | 58.8° |
| C1 | C2 | O6 | FAJ | 118.8° | 120.0° |
| C2 | C1 | O1B | HO1B | 177.2° | 180.0° |
| C1 | C2 | C3 | H32 | 39.5° | 57.6° |
| C10 | N5 | C5 | HN5 | 180.0° | 180.0° |
| C10 | N5 | C5 | C4 | 125.4° | 85.0° |
| C10 | N5 | C5 | C6 | 116.8° | 155.3° |
| C10 | N5 | C5 | H5 | 4.8° | 35.2° |
| N5 | C10 | C11 | H111 | 176.8° | 60.0° |
| N5 | C10 | C11 | H113 | 56.8° | 180.0° |
| N5 | C10 | C11 | H112 | 63.2° | 60.0° |
| N5 | C5 | C4 | O4 | 79.2° | 63.2° |
| N5 | C5 | C4 | C6 | 117.6° | 119.9° |
| N5 | C5 | C4 | H5 | 121.1° | 120.2° |
| N5 | C5 | C4 | C3 | 169.4° | 176.9° |
| C5 | N5 | C10 | O10 | 3.0° | 0.0° |
| N5 | C5 | C6 | H5 | 122.2° | 120.2° |
| N5 | C5 | C6 | O6 | 169.5° | 177.5° |
| N5 | C5 | C6 | C7 | 72.9° | 62.5° |
| N5 | C5 | C4 | H4 | 43.7° | 57.0° |
| N5 | C5 | C6 | H6 | 51.0° | 57.5° |
| O4 | C4 | C5 | C3 | 111.4° | 119.9° |
| O4 | C4 | C5 | H4 | 122.9° | 120.2° |
| O4 | C4 | C3 | H4 | 122.5° | 120.1° |
| O4 | C4 | C5 | C6 | 163.2° | 176.9° |
| O4 | C4 | C3 | C2 | 165.4° | 176.8° |
| O4 | C4 | C3 | FAI | 43.8° | 57.0° |
| O4 | C4 | C3 | H32 | 77.7° | 63.2° |
| O4 | C4 | C5 | H5 | 42.0° | 57.0° |
| C5 | C4 | C3 | H4 | 125.9° | 120.0° |
| C4 | C5 | C6 | H5 | 121.3° | 119.9° |
| C5 | C4 | C3 | C2 | 53.8° | 56.9° |
| C5 | C4 | C3 | FAI | 67.7° | 62.9° |
| C4 | C5 | C6 | O6 | 53.0° | 57.6° |
| C4 | C5 | C6 | C7 | 170.6° | 177.6° |
| C5 | C4 | C3 | H32 | 170.7° | 176.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 65.5° | 62.4° |
| C4 | C5 | N5 | HN5 | 54.6° | 95.0° |
| C3 | C4 | C5 | C6 | 51.8° | 57.0° |
| C4 | C3 | C2 | FAI | 126.5° | 119.9° |
| C4 | C3 | C2 | H32 | 116.7° | 120.0° |
| C4 | C3 | FAI | H32 | 120.6° | 120.2° |
| C4 | C3 | C2 | O6 | 54.6° | 57.5° |
| C4 | C3 | C2 | FAJ | 161.2° | 177.6° |
| C3 | C4 | O4 | HO4 | 63.2° | 60.4° |
| C3 | C4 | C5 | H5 | 69.4° | 62.9° |
| O10 | C10 | N5 | HN5 | 177.0° | 180.0° |
| O10 | C10 | C11 | H111 | 0.0° | 120.0° |
| O10 | C10 | C11 | H113 | 120.0° | 0.0° |
| O10 | C10 | C11 | H112 | 120.0° | 120.0° |
| O8 | C8 | C7 | C6 | 18.5° | 65.0° |
| O8 | C8 | C7 | C9 | 129.5° | 120.0° |
| O8 | C8 | C7 | H8 | 117.9° | 120.0° |
| O8 | C8 | C9 | H8 | 112.5° | 120.0° |
| O8 | C8 | C9 | O9 | 165.7° | 65.0° |
| O8 | C8 | C7 | H7 | 137.8° | 175.0° |
| O8 | C8 | C7 | H7A | 100.8° | 55.0° |
| O8 | C8 | C9 | H92 | 75.4° | 175.0° |
| O8 | C8 | C9 | H91 | 46.7° | 55.0° |
| C5 | C6 | O6 | C7 | 129.2° | 120.0° |
| C5 | C6 | O6 | H6 | 117.7° | 120.0° |
| C5 | C6 | C7 | H6 | 123.8° | 120.0° |
| C5 | C6 | O6 | C2 | 60.5° | 61.1° |
| C5 | C6 | C7 | C8 | 177.8° | 175.1° |
| C6 | C5 | C4 | H4 | 73.9° | 62.9° |
| C5 | C6 | C7 | H7 | 58.6° | 64.9° |
| C5 | C6 | C7 | H7A | 62.9° | 55.1° |
| C6 | C5 | N5 | HN5 | 63.2° | 24.7° |
| C2 | C3 | FAI | H32 | 115.7° | 120.1° |
| C3 | C2 | O6 | C6 | 60.2° | 61.1° |
| C3 | C2 | O6 | FAJ | 114.4° | 120.1° |
| C2 | C3 | C4 | H4 | 72.1° | 63.1° |
| FAI | C3 | C2 | O6 | 71.8° | 62.3° |
| FAI | C3 | C2 | FAJ | 34.7° | 57.8° |
| FAI | C3 | C4 | H4 | 166.4° | 177.1° |
| O6 | C6 | C7 | H6 | 113.9° | 120.1° |
| C6 | O6 | C2 | FAJ | 174.6° | 178.8° |
| O6 | C6 | C7 | C8 | 55.5° | 65.0° |
| O6 | C6 | C7 | H7 | 63.7° | 55.0° |
| O6 | C6 | C7 | H7A | 174.8° | 175.0° |
| O6 | C6 | C5 | H5 | 68.4° | 62.3° |
| C7 | C6 | O6 | C2 | 170.3° | 178.9° |
| C6 | C7 | C8 | H7 | 119.3° | 120.0° |
| C6 | C7 | C8 | H7A | 119.3° | 120.0° |
| C6 | C7 | C8 | C9 | 148.1° | 175.0° |
| C6 | C7 | H7 | H7A | 122.1° | 120.0° |
| C6 | C7 | C8 | H8 | 99.4° | 55.0° |
| C7 | C6 | C5 | H5 | 49.3° | 57.7° |
| O6 | C2 | C3 | H32 | 171.4° | 177.5° |
| C2 | O6 | C6 | H6 | 57.2° | 58.8° |
| FAJ | C2 | C3 | H32 | 82.1° | 62.4° |
| C7 | C8 | C9 | H8 | 112.1° | 120.0° |
| C7 | C8 | C9 | O9 | 59.0° | 175.0° |
| C8 | C7 | C6 | H6 | 58.4° | 55.1° |
| C8 | C7 | H7 | H7A | 122.1° | 120.0° |
| C7 | C8 | C9 | H92 | 60.0° | 55.0° |
| C7 | C8 | C9 | H91 | 177.9° | 65.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 60.0° |
| C8 | C9 | O9 | H92 | 118.9° | 120.0° |
| C8 | C9 | O9 | H91 | 118.9° | 120.0° |
| C9 | C8 | C7 | H7 | 92.7° | 55.0° |
| C9 | C8 | C7 | H7A | 28.7° | 65.0° |
| C8 | C9 | H92 | H91 | 123.0° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 180.0° |
| C9 | C8 | O8 | HO8 | 50.0° | 60.0° |
| O9 | C9 | C8 | H8 | 53.2° | 55.0° |
| O9 | C9 | H92 | H91 | 123.1° | 120.0° |
| H32 | C3 | C4 | H4 | 44.8° | 56.9° |
| H4 | C4 | O4 | HO4 | 58.1° | 59.7° |
| H4 | C4 | C5 | H5 | 164.9° | 177.2° |
| H6 | C6 | C7 | H7 | 177.7° | 175.1° |
| H6 | C6 | C7 | H7A | 60.9° | 64.9° |
| H6 | C6 | C5 | H5 | 173.1° | 177.7° |
| H7 | C7 | C8 | H8 | 19.9° | 65.0° |
| H7A | C7 | C8 | H8 | 141.3° | 175.0° |
| H8 | C8 | C9 | H92 | 172.1° | 65.0° |
| H8 | C8 | C9 | H91 | 65.8° | 175.0° |
| H8 | C8 | O8 | HO8 | 62.4° | 180.0° |
| H92 | C9 | O9 | HO9 | 61.1° | 60.0° |
| H91 | C9 | O9 | HO9 | 61.1° | 60.0° |
| H5 | C5 | N5 | HN5 | 175.2° | 144.8° |
| H111 | C11 | H113 | H112 | 120.0° | 120.0° |
