DI6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| N1 | C5 | sing | 1.34Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.52Å | 1.55Å | |
| C3 | N4 | sing | 1.47Å | 1.48Å | |
| C3 | C6 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | C5 | sing | 1.35Å | 1.35Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | O5 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | O9 | doub | 1.21Å | 1.25Å | |
| C8 | O10 | sing | 1.34Å | 1.26Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 111.8° | 111.6° |
| C2 | N1 | HN1 | 124.1° | 124.2° |
| N1 | C2 | O2 | 127.1° | 127.1° |
| N1 | C2 | C3 | 105.8° | 105.7° |
| C5 | N1 | HN1 | 124.1° | 124.1° |
| N1 | C5 | N4 | 112.4° | 112.4° |
| N1 | C5 | O5 | 123.8° | 123.8° |
| O2 | C2 | C3 | 127.0° | 127.2° |
| C2 | C3 | N4 | 102.2° | 103.6° |
| C2 | C3 | C6 | 111.0° | 110.6° |
| C2 | C3 | H3 | 114.3° | 110.6° |
| N4 | C3 | C6 | 112.4° | 110.6° |
| N4 | C3 | H3 | 112.9° | 110.6° |
| C3 | N4 | C5 | 107.7° | 106.6° |
| C3 | N4 | HN4 | 126.1° | 126.7° |
| C6 | C3 | H3 | 104.4° | 110.6° |
| C3 | C6 | C7 | 112.8° | 109.5° |
| C3 | C6 | H61 | 108.4° | 109.5° |
| C3 | C6 | H62 | 107.6° | 109.5° |
| C5 | N4 | HN4 | 126.2° | 126.7° |
| N4 | C5 | O5 | 123.8° | 123.8° |
| C7 | C6 | H61 | 108.4° | 109.5° |
| C7 | C6 | H62 | 107.6° | 109.5° |
| C6 | C7 | C8 | 115.0° | 109.4° |
| C6 | C7 | H71 | 107.7° | 109.5° |
| C6 | C7 | H72 | 106.4° | 109.5° |
| H61 | C6 | H62 | 112.1° | 109.5° |
| C8 | C7 | H71 | 107.7° | 109.5° |
| C8 | C7 | H72 | 106.4° | 109.5° |
| C7 | C8 | O9 | 117.4° | 120.0° |
| C7 | C8 | O10 | 120.6° | 120.0° |
| H71 | C7 | H72 | 113.9° | 109.5° |
| O9 | C8 | O10 | 122.0° | 120.0° |
| C8 | O10 | HO10 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | HN1 | 180.0° | 179.7° |
| N1 | C2 | O2 | C3 | 179.3° | 179.9° |
| N1 | C2 | C3 | N4 | 0.6° | 0.0° |
| N1 | C2 | C3 | C6 | 120.6° | 118.5° |
| N1 | C2 | C3 | H3 | 121.6° | 118.6° |
| C2 | N1 | C5 | N4 | 0.0° | 0.0° |
| C2 | N1 | C5 | O5 | 179.5° | 180.0° |
| C5 | N1 | C2 | O2 | 179.8° | 180.0° |
| C5 | N1 | C2 | C3 | 0.4° | 0.0° |
| N1 | C5 | N4 | C3 | 0.4° | 0.0° |
| N1 | C5 | N4 | O5 | 179.5° | 180.0° |
| N1 | C5 | N4 | HN4 | 179.6° | 180.0° |
| HN1 | N1 | C2 | O2 | 0.2° | 0.3° |
| HN1 | N1 | C2 | C3 | 179.6° | 179.7° |
| HN1 | N1 | C5 | N4 | 180.0° | 179.7° |
| HN1 | N1 | C5 | O5 | 0.4° | 0.3° |
| O2 | C2 | C3 | N4 | 180.0° | 180.0° |
| O2 | C2 | C3 | C6 | 60.0° | 61.4° |
| O2 | C2 | C3 | H3 | 57.8° | 61.5° |
| C2 | C3 | N4 | C6 | 119.0° | 118.6° |
| C2 | C3 | N4 | H3 | 123.2° | 118.5° |
| C2 | C3 | C6 | H3 | 123.6° | 122.9° |
| C2 | C3 | N4 | C5 | 0.6° | 0.0° |
| C2 | C3 | N4 | HN4 | 179.4° | 180.0° |
| C2 | C3 | C6 | C7 | 180.0° | 175.0° |
| C2 | C3 | C6 | H61 | 59.9° | 65.0° |
| C2 | C3 | C6 | H62 | 61.5° | 54.9° |
| N4 | C3 | C6 | H3 | 122.7° | 122.9° |
| C3 | N4 | C5 | HN4 | 180.0° | 180.0° |
| C3 | N4 | C5 | O5 | 179.1° | 180.0° |
| N4 | C3 | C6 | C7 | 66.3° | 70.8° |
| N4 | C3 | C6 | H61 | 53.8° | 49.2° |
| N4 | C3 | C6 | H62 | 175.2° | 169.2° |
| C6 | C3 | N4 | C5 | 119.6° | 118.6° |
| C6 | C3 | N4 | HN4 | 60.4° | 61.4° |
| C3 | C6 | C7 | H61 | 120.0° | 120.0° |
| C3 | C6 | C7 | H62 | 118.5° | 120.0° |
| C3 | C6 | H61 | H62 | 118.6° | 120.0° |
| C3 | C6 | C7 | C8 | 179.7° | 180.0° |
| C3 | C6 | C7 | H71 | 59.7° | 60.0° |
| C3 | C6 | C7 | H72 | 62.8° | 60.0° |
| H3 | C3 | N4 | C5 | 122.6° | 118.5° |
| H3 | C3 | N4 | HN4 | 57.4° | 61.5° |
| H3 | C3 | C6 | C7 | 56.4° | 52.1° |
| H3 | C3 | C6 | H61 | 176.5° | 172.1° |
| H3 | C3 | C6 | H62 | 62.1° | 67.9° |
| HN4 | N4 | C5 | O5 | 0.9° | 0.0° |
| C7 | C6 | H61 | H62 | 118.6° | 120.0° |
| C6 | C7 | C8 | H71 | 120.0° | 120.0° |
| C6 | C7 | C8 | H72 | 117.5° | 119.9° |
| C6 | C7 | H71 | H72 | 117.7° | 120.0° |
| C6 | C7 | C8 | O9 | 163.5° | 0.0° |
| C6 | C7 | C8 | O10 | 16.5° | 180.0° |
| H61 | C6 | C7 | C8 | 60.3° | 60.0° |
| H61 | C6 | C7 | H71 | 179.7° | 180.0° |
| H61 | C6 | C7 | H72 | 57.2° | 59.9° |
| H62 | C6 | C7 | C8 | 61.2° | 60.0° |
| H62 | C6 | C7 | H71 | 58.8° | 60.0° |
| H62 | C6 | C7 | H72 | 178.7° | 180.0° |
| C8 | C7 | H71 | H72 | 117.7° | 120.0° |
| C7 | C8 | O9 | O10 | 179.9° | 180.0° |
| C7 | C8 | O10 | HO10 | 180.0° | 180.0° |
| H71 | C7 | C8 | O9 | 43.5° | 120.0° |
| H71 | C7 | C8 | O10 | 136.5° | 60.0° |
| H72 | C7 | C8 | O9 | 79.0° | 119.9° |
| H72 | C7 | C8 | O10 | 101.1° | 60.1° |
| O9 | C8 | O10 | HO10 | 0.0° | 0.0° |
