YTB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | sing | 1.43Å | 1.44Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.54Å | 1.51Å | |
| C5 | C1 | sing | 1.54Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O6 | HO6 | 109.5° | 114.0° |
| O6 | C5 | C4 | 110.6° | 110.1° |
| O6 | C5 | C1 | 115.1° | 110.1° |
| O6 | C5 | H5 | 102.5° | 110.0° |
| C4 | C5 | C1 | 100.5° | 106.5° |
| C4 | C5 | H5 | 116.6° | 110.1° |
| C5 | C4 | O4 | 115.3° | 110.5° |
| C5 | C4 | C3 | 102.4° | 104.2° |
| C5 | C4 | H4 | 112.3° | 110.5° |
| C1 | C5 | H5 | 112.2° | 110.0° |
| C5 | C1 | C2 | 105.3° | 106.7° |
| C5 | C1 | N1 | 112.7° | 110.0° |
| C5 | C1 | H1 | 110.9° | 110.0° |
| O4 | C4 | C3 | 114.6° | 110.5° |
| O4 | C4 | H4 | 99.6° | 110.5° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C3 | C4 | H4 | 113.2° | 110.5° |
| C4 | C3 | O3 | 109.2° | 110.8° |
| C4 | C3 | C2 | 102.4° | 102.7° |
| C4 | C3 | H3 | 114.3° | 110.8° |
| O3 | C3 | C2 | 109.8° | 110.8° |
| O3 | C3 | H3 | 107.4° | 110.8° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C2 | C3 | H3 | 113.6° | 110.7° |
| C3 | C2 | C1 | 105.6° | 104.2° |
| C3 | C2 | O2 | 113.5° | 110.5° |
| C3 | C2 | H2 | 110.4° | 110.4° |
| C2 | C1 | N1 | 111.6° | 110.0° |
| C2 | C1 | H1 | 112.0° | 110.0° |
| C1 | C2 | O2 | 112.2° | 110.5° |
| C1 | C2 | H2 | 111.8° | 110.5° |
| N1 | C1 | H1 | 104.6° | 110.0° |
| C1 | N1 | HN1 | 109.5° | 111.0° |
| C1 | N1 | HN1A | 109.5° | 111.0° |
| HN1 | N1 | HN1A | 109.5° | 111.0° |
| O2 | C2 | H2 | 103.6° | 110.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | C4 | C1 | 122.0° | 119.3° |
| O6 | C5 | C4 | H5 | 116.5° | 121.4° |
| O6 | C5 | C1 | H5 | 116.7° | 121.4° |
| O6 | C5 | C4 | O4 | 64.1° | 145.6° |
| O6 | C5 | C4 | C3 | 170.8° | 95.7° |
| O6 | C5 | C4 | H4 | 49.1° | 23.0° |
| O6 | C5 | C1 | C2 | 155.6° | 119.3° |
| O6 | C5 | C1 | N1 | 82.6° | 121.4° |
| O6 | C5 | C1 | H1 | 34.2° | 0.0° |
| HO6 | O6 | C5 | C4 | 113.2° | 62.9° |
| HO6 | O6 | C5 | C1 | 0.3° | 180.0° |
| HO6 | O6 | C5 | H5 | 121.8° | 58.6° |
| C4 | C5 | C1 | H5 | 124.6° | 119.3° |
| C5 | C4 | O4 | C3 | 118.5° | 114.8° |
| C5 | C4 | O4 | H4 | 120.4° | 122.6° |
| C5 | C4 | C3 | H4 | 121.1° | 118.7° |
| C5 | C4 | O4 | HO4 | 148.5° | 180.0° |
| C5 | C4 | C3 | O3 | 74.5° | 156.3° |
| C5 | C4 | C3 | C2 | 41.8° | 38.0° |
| C5 | C4 | C3 | H3 | 165.2° | 80.3° |
| C4 | C5 | C1 | C2 | 36.8° | 0.0° |
| C4 | C5 | C1 | N1 | 158.7° | 119.3° |
| C4 | C5 | C1 | H1 | 84.5° | 119.3° |
| C1 | C5 | C4 | O4 | 173.9° | 95.1° |
| C1 | C5 | C4 | C3 | 48.8° | 23.6° |
| C1 | C5 | C4 | H4 | 72.9° | 142.3° |
| C5 | C1 | C2 | C3 | 11.3° | 23.6° |
| C5 | C1 | C2 | N1 | 122.5° | 119.3° |
| C5 | C1 | C2 | H1 | 120.6° | 119.3° |
| C5 | C1 | N1 | H1 | 120.5° | 121.4° |
| C5 | C1 | N1 | HN1 | 14.2° | 179.9° |
| C5 | C1 | N1 | HN1A | 134.2° | 56.0° |
| C5 | C1 | C2 | O2 | 112.7° | 95.1° |
| C5 | C1 | C2 | H2 | 131.4° | 142.2° |
| H5 | C5 | C4 | O4 | 52.4° | 24.2° |
| H5 | C5 | C4 | C3 | 72.7° | 142.9° |
| H5 | C5 | C4 | H4 | 165.6° | 98.4° |
| H5 | C5 | C1 | C2 | 87.8° | 119.3° |
| H5 | C5 | C1 | N1 | 34.1° | 0.0° |
| H5 | C5 | C1 | H1 | 150.9° | 121.4° |
| O4 | C4 | C3 | H4 | 113.2° | 122.6° |
| O4 | C4 | C3 | O3 | 51.1° | 37.6° |
| O4 | C4 | C3 | C2 | 167.4° | 80.8° |
| O4 | C4 | C3 | H3 | 69.2° | 160.9° |
| C3 | C4 | O4 | HO4 | 93.0° | 65.2° |
| C4 | C3 | O3 | C2 | 111.5° | 113.3° |
| C4 | C3 | O3 | H3 | 124.4° | 123.4° |
| C4 | C3 | C2 | H3 | 123.8° | 118.3° |
| C4 | C3 | O3 | HO3 | 63.4° | 61.4° |
| C4 | C3 | C2 | C1 | 18.4° | 37.9° |
| C4 | C3 | C2 | O2 | 141.7° | 80.8° |
| C4 | C3 | C2 | H2 | 102.5° | 156.6° |
| H4 | C4 | O4 | HO4 | 28.1° | 57.4° |
| H4 | C4 | C3 | O3 | 164.3° | 85.0° |
| H4 | C4 | C3 | C2 | 79.3° | 156.7° |
| H4 | C4 | C3 | H3 | 44.0° | 38.4° |
| O3 | C3 | C2 | H3 | 120.4° | 123.3° |
| O3 | C3 | C2 | C1 | 97.5° | 156.3° |
| O3 | C3 | C2 | O2 | 25.8° | 37.6° |
| O3 | C3 | C2 | H2 | 141.6° | 85.1° |
| C2 | C3 | O3 | HO3 | 174.9° | 174.8° |
| C3 | C2 | C1 | O2 | 124.1° | 118.7° |
| C3 | C2 | C1 | H2 | 120.1° | 118.6° |
| C3 | C2 | C1 | N1 | 133.9° | 142.9° |
| C3 | C2 | C1 | H1 | 109.3° | 95.7° |
| C3 | C2 | O2 | H2 | 119.8° | 122.6° |
| C3 | C2 | O2 | HO2 | 44.0° | 61.4° |
| H3 | C3 | O3 | HO3 | 61.0° | 61.9° |
| H3 | C3 | C2 | C1 | 142.2° | 80.4° |
| H3 | C3 | C2 | O2 | 94.6° | 160.9° |
| H3 | C3 | C2 | H2 | 21.2° | 38.2° |
| C2 | C1 | N1 | H1 | 121.3° | 121.4° |
| C2 | C1 | N1 | HN1 | 104.1° | 62.8° |
| C2 | C1 | N1 | HN1A | 15.9° | 173.2° |
| C1 | C2 | O2 | H2 | 120.7° | 122.7° |
| C1 | C2 | O2 | HO2 | 75.6° | 176.2° |
| C1 | N1 | HN1 | HN1A | 120.0° | 123.9° |
| N1 | C1 | C2 | O2 | 9.8° | 24.2° |
| N1 | C1 | C2 | H2 | 106.0° | 98.5° |
| H1 | C1 | N1 | HN1 | 134.7° | 58.6° |
| H1 | C1 | N1 | HN1A | 105.3° | 65.4° |
| H1 | C1 | C2 | O2 | 126.6° | 145.6° |
| H1 | C1 | C2 | H2 | 10.8° | 22.9° |
| H2 | C2 | O2 | HO2 | 163.7° | 61.1° |
