42D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1B | C1 | sing | 1.34Å | 1.25Å | |
| C1 | O1A | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O6 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | O8 | sing | 1.43Å | 1.44Å | |
| C9 | O9 | sing | 1.43Å | 1.43Å | |
| C5 | N5 | sing | 1.46Å | 1.47Å | |
| N5 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | O10 | doub | 1.21Å | 1.21Å | |
| C10 | O11 | sing | 1.35Å | 1.45Å | |
| O11 | C22 | sing | 1.45Å | 1.43Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | C1 | O1A | 121.1° | 120.0° |
| O1B | C1 | C2 | 119.2° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| O1A | C1 | C2 | 119.7° | 120.0° |
| C1 | C2 | O2 | 108.7° | 109.5° |
| C1 | C2 | C3 | 111.9° | 109.5° |
| C1 | C2 | O6 | 108.3° | 109.5° |
| O2 | C2 | C3 | 109.7° | 109.5° |
| O2 | C2 | O6 | 108.4° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.1° |
| C3 | C2 | O6 | 109.7° | 109.4° |
| C2 | C3 | C4 | 113.5° | 109.2° |
| C2 | C3 | H32 | 108.2° | 109.5° |
| C2 | C3 | H31 | 107.3° | 109.5° |
| C2 | O6 | C6 | 115.1° | 114.1° |
| C3 | C4 | O4 | 109.9° | 109.6° |
| C3 | C4 | C5 | 108.6° | 109.0° |
| C4 | C3 | H32 | 108.1° | 109.5° |
| C4 | C3 | H31 | 107.3° | 109.5° |
| C3 | C4 | H4 | 110.3° | 109.5° |
| O4 | C4 | C5 | 110.9° | 109.6° |
| O4 | C4 | H4 | 107.9° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 107.6° | 109.2° |
| C4 | C5 | N5 | 110.2° | 109.5° |
| C5 | C4 | H4 | 109.3° | 109.6° |
| C4 | C5 | H5 | 109.8° | 109.5° |
| O6 | C6 | C7 | 108.6° | 109.5° |
| O6 | C6 | C5 | 108.8° | 109.4° |
| O6 | C6 | H6 | 112.1° | 109.5° |
| C7 | C6 | C5 | 113.8° | 109.4° |
| C6 | C7 | C8 | 112.1° | 109.4° |
| C6 | C7 | O7 | 106.9° | 109.5° |
| C7 | C6 | H6 | 106.9° | 109.5° |
| C6 | C7 | H7 | 109.3° | 109.5° |
| C6 | C5 | N5 | 108.2° | 109.6° |
| C6 | C5 | H5 | 111.7° | 109.5° |
| C5 | C6 | H6 | 106.7° | 109.4° |
| C8 | C7 | O7 | 108.8° | 109.5° |
| C7 | C8 | C9 | 110.2° | 109.5° |
| C7 | C8 | O8 | 110.9° | 109.5° |
| C8 | C7 | H7 | 107.3° | 109.4° |
| C7 | C8 | H8 | 108.1° | 109.5° |
| O7 | C7 | H7 | 112.5° | 109.5° |
| C7 | O7 | HO7 | 109.5° | 114.0° |
| C9 | C8 | O8 | 109.9° | 109.5° |
| C8 | C9 | O9 | 109.4° | 109.5° |
| C9 | C8 | H8 | 109.1° | 109.5° |
| C8 | C9 | H92 | 109.5° | 109.5° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| O8 | C8 | H8 | 108.4° | 109.4° |
| C8 | O8 | HO8 | 109.5° | 114.0° |
| O9 | C9 | H92 | 109.5° | 109.4° |
| O9 | C9 | H91 | 109.5° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 114.0° |
| C5 | N5 | C10 | 121.5° | 120.0° |
| N5 | C5 | H5 | 109.2° | 109.6° |
| C5 | N5 | HN5 | 119.3° | 120.0° |
| N5 | C10 | O10 | 122.6° | 120.0° |
| N5 | C10 | O11 | 121.4° | 120.0° |
| C10 | N5 | HN5 | 119.3° | 120.0° |
| O10 | C10 | O11 | 116.0° | 120.0° |
| C10 | O11 | C22 | 120.5° | 117.0° |
| O11 | C22 | H221 | 109.5° | 109.5° |
| O11 | C22 | H222 | 109.5° | 109.5° |
| O11 | C22 | H223 | 109.5° | 109.5° |
| H32 | C3 | H31 | 112.6° | 109.6° |
| H92 | C9 | H91 | 109.4° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | C1 | O1A | C2 | 179.5° | 179.9° |
| O1B | C1 | C2 | O2 | 106.7° | 175.1° |
| O1B | C1 | C2 | C3 | 132.0° | 55.0° |
| O1B | C1 | C2 | O6 | 11.0° | 64.9° |
| O1A | C1 | C2 | O2 | 73.8° | 5.0° |
| O1A | C1 | C2 | C3 | 47.5° | 125.1° |
| O1A | C1 | C2 | O6 | 168.5° | 115.0° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.0° |
| C1 | C2 | O2 | C3 | 122.7° | 120.0° |
| C1 | C2 | O2 | O6 | 117.6° | 120.0° |
| C1 | C2 | C3 | O6 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 71.5° | 62.3° |
| C1 | C2 | O6 | C6 | 68.1° | 58.8° |
| C2 | C1 | O1B | HO1B | 179.5° | 180.0° |
| C1 | C2 | O2 | HO2 | 71.1° | 60.0° |
| C1 | C2 | C3 | H32 | 168.5° | 177.8° |
| C1 | C2 | C3 | H31 | 46.8° | 57.5° |
| O2 | C2 | C3 | O6 | 119.0° | 120.0° |
| O2 | C2 | C3 | C4 | 167.7° | 177.6° |
| O2 | C2 | O6 | C6 | 174.1° | 178.8° |
| O2 | C2 | C3 | H32 | 47.8° | 57.7° |
| O2 | C2 | C3 | H31 | 74.0° | 62.5° |
| C2 | C3 | C4 | H32 | 120.0° | 119.9° |
| C2 | C3 | C4 | H31 | 118.3° | 119.9° |
| C2 | C3 | C4 | O4 | 174.2° | 176.9° |
| C2 | C3 | C4 | C5 | 52.7° | 57.0° |
| C3 | C2 | O6 | C6 | 54.3° | 61.2° |
| C3 | C2 | O2 | HO2 | 166.2° | 180.0° |
| C2 | C3 | H32 | H31 | 118.4° | 120.1° |
| C2 | C3 | C4 | H4 | 66.9° | 62.9° |
| O6 | C2 | C3 | C4 | 48.8° | 57.6° |
| C2 | O6 | C6 | C7 | 172.3° | 178.9° |
| C2 | O6 | C6 | C5 | 63.3° | 61.1° |
| O6 | C2 | O2 | HO2 | 46.5° | 60.0° |
| O6 | C2 | C3 | H32 | 71.2° | 62.3° |
| O6 | C2 | C3 | H31 | 167.0° | 177.5° |
| C2 | O6 | C6 | H6 | 54.5° | 58.8° |
| C3 | C4 | O4 | C5 | 120.0° | 119.5° |
| C3 | C4 | O4 | H4 | 120.3° | 120.2° |
| C3 | C4 | C5 | H4 | 120.3° | 119.8° |
| C3 | C4 | C5 | C6 | 58.7° | 56.9° |
| C3 | C4 | C5 | N5 | 176.5° | 176.9° |
| C4 | C3 | H32 | H31 | 118.3° | 120.1° |
| C3 | C4 | O4 | HO4 | 113.5° | 60.0° |
| C3 | C4 | C5 | H5 | 63.1° | 63.0° |
| O4 | C4 | C5 | H4 | 118.9° | 120.3° |
| O4 | C4 | C5 | C6 | 179.5° | 176.8° |
| O4 | C4 | C5 | N5 | 62.7° | 63.2° |
| O4 | C4 | C3 | H32 | 54.2° | 57.0° |
| O4 | C4 | C3 | H31 | 67.6° | 63.3° |
| O4 | C4 | C5 | H5 | 57.7° | 56.9° |
| C4 | C5 | C6 | O6 | 63.5° | 57.6° |
| C4 | C5 | C6 | C7 | 175.3° | 177.6° |
| C4 | C5 | C6 | N5 | 119.1° | 119.9° |
| C4 | C5 | C6 | H5 | 120.6° | 119.9° |
| C4 | C5 | N5 | H5 | 120.7° | 120.1° |
| C4 | C5 | N5 | C10 | 111.3° | 85.0° |
| C5 | C4 | C3 | H32 | 67.3° | 62.9° |
| C5 | C4 | C3 | H31 | 171.0° | 176.8° |
| C5 | C4 | O4 | HO4 | 6.6° | 179.5° |
| C4 | C5 | C6 | H6 | 57.6° | 62.4° |
| C4 | C5 | N5 | HN5 | 68.7° | 95.1° |
| O6 | C6 | C7 | C5 | 121.4° | 119.9° |
| O6 | C6 | C7 | H6 | 121.1° | 120.1° |
| O6 | C6 | C5 | H6 | 121.1° | 120.0° |
| O6 | C6 | C7 | C8 | 52.4° | 55.0° |
| O6 | C6 | C7 | O7 | 66.8° | 65.0° |
| O6 | C6 | C5 | N5 | 177.4° | 177.5° |
| O6 | C6 | C5 | H5 | 57.1° | 62.3° |
| O6 | C6 | C7 | H7 | 171.2° | 174.9° |
| C7 | C6 | C5 | H6 | 117.6° | 120.0° |
| C6 | C7 | C8 | O7 | 118.0° | 120.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | O7 | H7 | 119.9° | 120.1° |
| C6 | C7 | C8 | C9 | 168.4° | 180.0° |
| C6 | C7 | C8 | O8 | 46.4° | 60.0° |
| C7 | C6 | C5 | N5 | 56.2° | 62.5° |
| C7 | C6 | C5 | H5 | 64.1° | 57.7° |
| C6 | C7 | C8 | H8 | 72.4° | 60.0° |
| C6 | C7 | O7 | HO7 | 165.5° | 60.0° |
| C5 | C6 | C7 | C8 | 173.8° | 175.0° |
| C5 | C6 | C7 | O7 | 54.6° | 55.0° |
| C6 | C5 | N5 | H5 | 121.9° | 120.2° |
| C6 | C5 | N5 | C10 | 131.3° | 155.3° |
| C6 | C5 | C4 | H4 | 61.7° | 62.9° |
| C5 | C6 | C7 | H7 | 67.4° | 65.1° |
| C6 | C5 | N5 | HN5 | 48.7° | 24.6° |
| C8 | C7 | O7 | H7 | 118.8° | 120.0° |
| C7 | C8 | C9 | O8 | 122.6° | 120.1° |
| C7 | C8 | C9 | H8 | 118.6° | 120.0° |
| C7 | C8 | O8 | H8 | 118.6° | 120.0° |
| C7 | C8 | C9 | O9 | 83.6° | 174.9° |
| C8 | C7 | C6 | H6 | 68.7° | 65.0° |
| C8 | C7 | O7 | HO7 | 44.2° | 60.0° |
| C7 | C8 | C9 | H92 | 156.4° | 55.0° |
| C7 | C8 | C9 | H91 | 36.4° | 65.0° |
| C7 | C8 | O8 | HO8 | 35.0° | 60.0° |
| O7 | C7 | C8 | C9 | 73.6° | 60.0° |
| O7 | C7 | C8 | O8 | 164.4° | 180.0° |
| O7 | C7 | C6 | H6 | 172.1° | 174.9° |
| O7 | C7 | C8 | H8 | 45.6° | 60.0° |
| C9 | C8 | O8 | H8 | 119.3° | 120.0° |
| C8 | C9 | O9 | H92 | 120.0° | 120.0° |
| C8 | C9 | O9 | H91 | 120.0° | 120.0° |
| C9 | C8 | C7 | H7 | 48.4° | 60.1° |
| C8 | C9 | H92 | H91 | 120.0° | 120.0° |
| C9 | C8 | O8 | HO8 | 157.1° | 60.1° |
| C8 | C9 | O9 | HO9 | 45.3° | 180.0° |
| O8 | C8 | C9 | O9 | 39.0° | 65.0° |
| O8 | C8 | C7 | H7 | 73.6° | 60.0° |
| O8 | C8 | C9 | H92 | 81.0° | 175.0° |
| O8 | C8 | C9 | H91 | 159.0° | 55.1° |
| O9 | C9 | C8 | H8 | 157.8° | 55.0° |
| O9 | C9 | H92 | H91 | 120.0° | 120.0° |
| C5 | N5 | C10 | HN5 | 180.0° | 180.0° |
| C5 | N5 | C10 | O10 | 1.2° | 0.0° |
| C5 | N5 | C10 | O11 | 179.9° | 180.0° |
| N5 | C5 | C4 | H4 | 56.2° | 57.0° |
| N5 | C5 | C6 | H6 | 61.5° | 57.5° |
| N5 | C10 | O10 | O11 | 178.7° | 180.0° |
| N5 | C10 | O11 | C22 | 167.0° | 180.0° |
| C10 | N5 | C5 | H5 | 9.4° | 35.1° |
| O10 | C10 | O11 | C22 | 11.7° | 0.0° |
| O10 | C10 | N5 | HN5 | 178.8° | 180.0° |
| O11 | C10 | N5 | HN5 | 0.2° | 0.1° |
| C10 | O11 | C22 | H221 | 108.3° | 60.0° |
| C10 | O11 | C22 | H222 | 11.7° | 179.9° |
| C10 | O11 | C22 | H223 | 131.7° | 60.0° |
| O11 | C22 | H221 | H222 | 120.0° | 120.0° |
| O11 | C22 | H221 | H223 | 120.0° | 120.0° |
| O11 | C22 | H222 | H223 | 120.0° | 120.0° |
| H32 | C3 | C4 | H4 | 173.0° | 177.2° |
| H31 | C3 | C4 | H4 | 51.3° | 57.0° |
| H4 | C4 | O4 | HO4 | 126.2° | 60.2° |
| H4 | C4 | C5 | H5 | 176.5° | 177.2° |
| H5 | C5 | C6 | H6 | 178.2° | 177.7° |
| H5 | C5 | N5 | HN5 | 170.6° | 144.8° |
| H6 | C6 | C7 | H7 | 50.1° | 54.9° |
| H7 | C7 | C8 | H8 | 167.6° | 180.0° |
| H7 | C7 | O7 | HO7 | 74.6° | 180.0° |
| H8 | C8 | C9 | H92 | 37.8° | 65.0° |
| H8 | C8 | C9 | H91 | 82.2° | 175.0° |
| H8 | C8 | O8 | HO8 | 83.6° | 180.0° |
| H92 | C9 | O9 | HO9 | 165.3° | 60.0° |
| H91 | C9 | O9 | HO9 | 74.7° | 59.9° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
