49S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| C7 | O7 | doub | 1.21Å | 1.25Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| N2 | C2 | sing | 1.46Å | 1.45Å | |
| O6A | C6 | doub | 1.21Å | 1.26Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | O6B | sing | 1.34Å | 1.26Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C8 | H1A | sing | 1.09Å | 1.10Å | |
| C8 | H2A | sing | 1.09Å | 1.10Å | |
| C8 | H3A | sing | 1.09Å | 1.10Å | |
| N2 | H4A | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N2 | 116.3° | 120.0° |
| C8 | C7 | O7 | 121.0° | 120.0° |
| C7 | C8 | H1A | 109.5° | 109.5° |
| C7 | C8 | H2A | 109.5° | 109.5° |
| C7 | C8 | H3A | 109.5° | 109.4° |
| O1 | C1 | O5 | 105.5° | 109.5° |
| O1 | C1 | C2 | 112.3° | 109.5° |
| O1 | C1 | H1 | 110.6° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| N2 | C7 | O7 | 122.8° | 120.0° |
| C7 | N2 | C2 | 123.4° | 120.0° |
| C7 | N2 | H4A | 118.3° | 120.0° |
| C1 | O5 | C5 | 110.8° | 114.1° |
| O5 | C1 | C2 | 109.3° | 109.4° |
| O5 | C1 | H1 | 110.1° | 109.4° |
| O5 | C5 | C6 | 108.1° | 109.5° |
| O5 | C5 | C4 | 110.3° | 109.4° |
| O5 | C5 | H5 | 109.7° | 109.5° |
| N2 | C2 | C1 | 109.5° | 109.5° |
| N2 | C2 | C3 | 112.5° | 109.5° |
| C2 | N2 | H4A | 118.2° | 120.0° |
| N2 | C2 | H2 | 109.4° | 109.5° |
| O6A | C6 | C5 | 118.6° | 119.9° |
| O6A | C6 | O6B | 124.8° | 120.0° |
| C1 | C2 | C3 | 108.6° | 109.2° |
| C1 | C2 | H2 | 108.5° | 109.6° |
| C2 | C1 | H1 | 109.0° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.1° |
| C2 | C3 | O3 | 111.0° | 109.6° |
| C3 | C2 | H2 | 108.3° | 109.5° |
| C2 | C3 | H3 | 106.6° | 109.5° |
| C5 | C6 | O6B | 116.6° | 120.0° |
| C6 | C5 | C4 | 111.6° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C6 | O6B | HO6B | 109.5° | 116.9° |
| C5 | C4 | C3 | 110.5° | 109.2° |
| C5 | C4 | O4 | 102.5° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.4° |
| C5 | C4 | H4 | 109.7° | 109.5° |
| C3 | C4 | O4 | 113.0° | 109.5° |
| C4 | C3 | O3 | 113.3° | 109.5° |
| C4 | C3 | H3 | 106.7° | 109.6° |
| C3 | C4 | H4 | 109.7° | 109.5° |
| O4 | C4 | H4 | 111.1° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O3 | C3 | H3 | 107.9° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H1A | C8 | H2A | 109.5° | 109.5° |
| H1A | C8 | H3A | 109.5° | 109.4° |
| H2A | C8 | H3A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N2 | O7 | 180.0° | 179.9° |
| C8 | C7 | N2 | C2 | 176.8° | 180.0° |
| C7 | C8 | H1A | H2A | 120.0° | 120.1° |
| C7 | C8 | H1A | H3A | 120.0° | 119.9° |
| C7 | C8 | H2A | H3A | 120.0° | 120.0° |
| C8 | C7 | N2 | H4A | 3.1° | 0.1° |
| O1 | C1 | O5 | C2 | 120.9° | 120.0° |
| O1 | C1 | O5 | H1 | 119.4° | 120.0° |
| O1 | C1 | O5 | C5 | 172.2° | 178.8° |
| O1 | C1 | C2 | N2 | 54.6° | 57.7° |
| O1 | C1 | C2 | H1 | 122.9° | 120.1° |
| O1 | C1 | C2 | C3 | 177.7° | 177.6° |
| O1 | C1 | C2 | H2 | 64.7° | 62.5° |
| C7 | N2 | C2 | H4A | 180.0° | 179.9° |
| C7 | N2 | C2 | C1 | 132.9° | 85.3° |
| C7 | N2 | C2 | C3 | 106.3° | 155.0° |
| N2 | C7 | C8 | H1A | 179.9° | 0.1° |
| N2 | C7 | C8 | H2A | 60.0° | 120.0° |
| N2 | C7 | C8 | H3A | 59.9° | 120.0° |
| C7 | N2 | C2 | H2 | 14.1° | 34.9° |
| O7 | C7 | N2 | C2 | 3.2° | 0.1° |
| O7 | C7 | C8 | H1A | 0.0° | 180.0° |
| O7 | C7 | C8 | H2A | 120.0° | 59.9° |
| O7 | C7 | C8 | H3A | 120.0° | 60.1° |
| O7 | C7 | N2 | H4A | 176.8° | 180.0° |
| O5 | C1 | C2 | N2 | 62.1° | 62.3° |
| O5 | C1 | C2 | H1 | 120.4° | 119.9° |
| O5 | C1 | C2 | C3 | 61.0° | 57.6° |
| C1 | O5 | C5 | C6 | 175.0° | 178.9° |
| C1 | O5 | C5 | C4 | 62.8° | 61.1° |
| O5 | C1 | C2 | H2 | 178.6° | 177.5° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C1 | O5 | C5 | H5 | 56.6° | 58.8° |
| O5 | C5 | C6 | O6A | 43.8° | 5.1° |
| C5 | O5 | C1 | C2 | 66.9° | 61.1° |
| O5 | C5 | C6 | C4 | 121.4° | 120.0° |
| O5 | C5 | C6 | H5 | 119.0° | 120.0° |
| O5 | C5 | C6 | O6B | 137.4° | 175.0° |
| O5 | C5 | C4 | H5 | 120.2° | 120.0° |
| O5 | C5 | C4 | C3 | 53.9° | 57.6° |
| O5 | C5 | C4 | O4 | 174.6° | 177.5° |
| C5 | O5 | C1 | H1 | 52.8° | 58.9° |
| O5 | C5 | C4 | H4 | 67.3° | 62.3° |
| N2 | C2 | C1 | C3 | 123.1° | 119.9° |
| N2 | C2 | C1 | H2 | 119.3° | 120.2° |
| N2 | C2 | C3 | H2 | 121.0° | 120.1° |
| N2 | C2 | C3 | C4 | 67.8° | 62.9° |
| N2 | C2 | C3 | O3 | 59.2° | 56.9° |
| N2 | C2 | C3 | H3 | 176.4° | 177.1° |
| N2 | C2 | C1 | H1 | 177.5° | 177.8° |
| O6A | C6 | C5 | O6B | 178.8° | 179.9° |
| O6A | C6 | C5 | C4 | 77.6° | 114.9° |
| O6A | C6 | C5 | H5 | 162.9° | 125.1° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 117.7° | 120.0° |
| C1 | C2 | C3 | C4 | 53.5° | 57.0° |
| C1 | C2 | C3 | O3 | 179.5° | 176.8° |
| C1 | C2 | N2 | H4A | 47.1° | 94.6° |
| C1 | C2 | C3 | H3 | 62.3° | 63.0° |
| C2 | C1 | O1 | HO1 | 61.1° | 180.0° |
| C2 | C3 | C4 | C5 | 50.3° | 56.9° |
| C2 | C3 | C4 | O3 | 125.6° | 119.9° |
| C2 | C3 | C4 | H3 | 115.8° | 119.9° |
| C2 | C3 | C4 | O4 | 164.6° | 176.9° |
| C2 | C3 | O3 | H3 | 116.5° | 120.2° |
| C3 | C2 | N2 | H4A | 73.7° | 25.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 59.4° | 62.4° |
| C2 | C3 | C4 | H4 | 70.8° | 62.9° |
| C6 | C5 | C4 | H5 | 119.7° | 120.0° |
| C6 | C5 | C4 | C3 | 174.0° | 177.6° |
| C6 | C5 | C4 | O4 | 65.2° | 62.5° |
| C5 | C6 | O6B | HO6B | 178.7° | 180.0° |
| C6 | C5 | C4 | H4 | 52.9° | 57.7° |
| O6B | C6 | C5 | C4 | 101.2° | 65.0° |
| O6B | C6 | C5 | H5 | 18.3° | 55.0° |
| C5 | C4 | C3 | O4 | 114.3° | 119.9° |
| C5 | C4 | C3 | H4 | 121.1° | 119.8° |
| C5 | C4 | O4 | H4 | 117.1° | 120.1° |
| C5 | C4 | C3 | O3 | 176.0° | 176.8° |
| C5 | C4 | C3 | H3 | 65.5° | 63.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | O4 | H4 | 123.9° | 120.2° |
| C4 | C3 | O3 | H3 | 117.9° | 120.2° |
| C4 | C3 | C2 | H2 | 171.2° | 176.9° |
| C4 | C3 | O3 | HO3 | 54.4° | 60.4° |
| C3 | C4 | C5 | H5 | 66.3° | 62.4° |
| C3 | C4 | O4 | HO4 | 61.0° | 179.7° |
| O4 | C4 | C3 | O3 | 69.8° | 63.2° |
| O4 | C4 | C3 | H3 | 48.8° | 57.0° |
| O4 | C4 | C5 | H5 | 54.5° | 57.5° |
| O3 | C3 | C2 | H2 | 61.9° | 63.2° |
| O3 | C3 | C4 | H4 | 54.8° | 57.0° |
| H1A | C8 | H2A | H3A | 120.0° | 120.0° |
| H4A | N2 | C2 | H2 | 165.9° | 145.2° |
| H2 | C2 | C3 | H3 | 55.4° | 57.0° |
| H2 | C2 | C1 | H1 | 58.2° | 57.6° |
| H3 | C3 | O3 | HO3 | 63.5° | 59.8° |
| H3 | C3 | C4 | H4 | 173.4° | 177.2° |
| H1 | C1 | O1 | HO1 | 60.9° | 59.9° |
| H5 | C5 | C4 | H4 | 172.6° | 177.7° |
| H4 | C4 | O4 | HO4 | 62.9° | 60.1° |
