XX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C2 | sing | 1.42Å | 1.43Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C2 | O12 | sing | 1.42Å | 1.43Å | |
| C2 | C3 | sing | 1.50Å | 1.44Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| O12 | O13 | sing | 1.45Å | 1.53Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C1 | C6 | sing | 1.49Å | 1.40Å | |
| C1 | O7 | doub | 1.23Å | 1.28Å | |
| C6 | C5 | doub | 1.34Å | 1.41Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | doub | 1.34Å | 1.40Å | |
| C3 | H31 | sing | 1.09Å | 1.08Å | |
| C4 | N9 | sing | 1.42Å | 1.37Å | |
| N9 | O10 | sing | 1.24Å | 1.48Å | |
| N9 | O11 | doub | 1.24Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O8 | HO8 | 109.5° | 106.9° |
| O8 | C2 | O12 | 108.9° | 110.6° |
| O8 | C2 | C3 | 101.4° | 107.4° |
| O8 | C2 | C1 | 114.8° | 108.9° |
| O12 | C2 | C3 | 112.9° | 107.4° |
| O12 | C2 | C1 | 106.1° | 109.0° |
| C2 | O12 | O13 | 117.2° | 105.2° |
| C3 | C2 | C1 | 112.9° | 113.5° |
| C2 | C3 | C4 | 121.4° | 121.3° |
| C2 | C3 | H31 | 119.3° | 117.3° |
| C2 | C1 | C6 | 118.3° | 119.7° |
| C2 | C1 | O7 | 121.1° | 121.2° |
| O12 | O13 | HO13 | 109.5° | 95.9° |
| C6 | C1 | O7 | 120.0° | 119.0° |
| C1 | C6 | C5 | 116.5° | 119.9° |
| C1 | C6 | H6 | 121.8° | 118.4° |
| C5 | C6 | H6 | 121.8° | 121.7° |
| C6 | C5 | C4 | 121.2° | 121.3° |
| C6 | C5 | H5 | 119.4° | 119.7° |
| C4 | C5 | H5 | 119.4° | 119.1° |
| C5 | C4 | C3 | 119.5° | 124.3° |
| C5 | C4 | N9 | 122.1° | 119.8° |
| C4 | C3 | H31 | 119.3° | 121.4° |
| C3 | C4 | N9 | 118.3° | 115.9° |
| C4 | N9 | O10 | 123.1° | 117.3° |
| C4 | N9 | O11 | 115.1° | 117.3° |
| O10 | N9 | O11 | 121.1° | 125.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C2 | O12 | C3 | 111.8° | 116.9° |
| O8 | C2 | O12 | C1 | 124.1° | 119.7° |
| O8 | C2 | C3 | C1 | 123.3° | 120.4° |
| O8 | C2 | O12 | O13 | 73.6° | 177.0° |
| O8 | C2 | C1 | C6 | 146.5° | 119.1° |
| O8 | C2 | C1 | O7 | 24.7° | 60.8° |
| O8 | C2 | C3 | C4 | 128.5° | 120.2° |
| O8 | C2 | C3 | H31 | 51.5° | 59.9° |
| HO8 | O8 | C2 | O12 | 20.5° | 62.0° |
| HO8 | O8 | C2 | C3 | 98.7° | 54.9° |
| HO8 | O8 | C2 | C1 | 139.3° | 178.2° |
| O12 | C2 | C3 | C1 | 120.3° | 120.6° |
| C2 | O12 | O13 | HO13 | 4.3° | 99.6° |
| O12 | C2 | C1 | C6 | 93.2° | 120.1° |
| O12 | C2 | C1 | O7 | 95.7° | 59.9° |
| O12 | C2 | C3 | C4 | 115.1° | 120.8° |
| O12 | C2 | C3 | H31 | 64.9° | 59.1° |
| C3 | C2 | O12 | O13 | 174.6° | 60.1° |
| C3 | C2 | C1 | C6 | 30.9° | 0.5° |
| C3 | C2 | C1 | O7 | 140.3° | 179.6° |
| C2 | C3 | C4 | C5 | 16.5° | 0.0° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | N9 | 167.3° | 180.0° |
| C1 | C2 | O12 | O13 | 50.5° | 63.3° |
| C2 | C1 | C6 | O7 | 171.3° | 180.0° |
| C2 | C1 | C6 | C5 | 34.1° | 0.4° |
| C2 | C1 | C6 | H6 | 145.9° | 179.8° |
| C1 | C2 | C3 | C4 | 5.2° | 0.3° |
| C1 | C2 | C3 | H31 | 174.9° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 11.6° | 0.0° |
| C1 | C6 | C5 | H5 | 168.4° | 180.0° |
| O7 | C1 | C6 | C5 | 137.2° | 179.7° |
| O7 | C1 | C6 | H6 | 42.9° | 0.2° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 14.2° | 0.2° |
| C6 | C5 | C4 | N9 | 169.7° | 179.8° |
| H6 | C6 | C5 | C4 | 168.4° | 179.9° |
| H6 | C6 | C5 | H5 | 11.6° | 0.1° |
| C5 | C4 | C3 | N9 | 176.2° | 180.0° |
| C5 | C4 | C3 | H31 | 163.5° | 180.0° |
| C5 | C4 | N9 | O10 | 154.3° | 30.0° |
| C5 | C4 | N9 | O11 | 16.0° | 150.0° |
| H5 | C5 | C4 | C3 | 165.8° | 179.8° |
| H5 | C5 | C4 | N9 | 10.3° | 0.2° |
| C3 | C4 | N9 | O10 | 29.6° | 150.0° |
| C3 | C4 | N9 | O11 | 160.1° | 30.0° |
| H31 | C3 | C4 | N9 | 12.8° | 0.0° |
| C4 | N9 | O10 | O11 | 169.7° | 179.9° |
