XYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1B | C1 | doub | 1.22Å | 1.26Å | |
| O1A | C1 | sing | 1.22Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | OH2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| OH2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | OH3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| OH3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | OH4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| OH4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | OH5 | doub | 1.21Å | 1.37Å | |
| C5 | N6 | sing | 1.35Å | 1.30Å | |
| N6 | OH6 | sing | 1.42Å | 1.36Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| OH6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | C1 | O1A | 121.8° | 120.0° |
| O1B | C1 | C2 | 120.8° | 120.0° |
| O1A | C1 | C2 | 117.4° | 120.0° |
| C1 | C2 | OH2 | 110.2° | 109.4° |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C1 | C2 | H21 | 106.8° | 109.5° |
| OH2 | C2 | C3 | 110.9° | 109.4° |
| OH2 | C2 | H21 | 109.4° | 109.5° |
| C2 | OH2 | HO2 | 110.2° | 106.8° |
| C3 | C2 | H21 | 105.9° | 109.5° |
| C2 | C3 | OH3 | 112.9° | 109.5° |
| C2 | C3 | C4 | 115.3° | 109.4° |
| C2 | C3 | H31 | 103.8° | 109.5° |
| OH3 | C3 | C4 | 112.6° | 109.5° |
| OH3 | C3 | H31 | 106.9° | 109.5° |
| C3 | OH3 | HO3 | 112.9° | 106.8° |
| C4 | C3 | H31 | 104.1° | 109.5° |
| C3 | C4 | OH4 | 129.1° | 109.5° |
| C3 | C4 | C5 | 116.3° | 109.4° |
| C3 | C4 | H41 | 86.3° | 109.5° |
| OH4 | C4 | C5 | 77.4° | 109.5° |
| OH4 | C4 | H41 | 121.1° | 109.5° |
| C4 | OH4 | HO4 | 129.1° | 106.8° |
| C5 | C4 | H41 | 133.1° | 109.5° |
| C4 | C5 | OH5 | 124.7° | 120.0° |
| C4 | C5 | N6 | 115.6° | 120.0° |
| OH5 | C5 | N6 | 119.6° | 120.0° |
| C5 | N6 | OH6 | 119.0° | 120.0° |
| C5 | N6 | HN6 | 118.4° | 120.0° |
| OH6 | N6 | HN6 | 122.6° | 120.0° |
| N6 | OH6 | HO6 | 119.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | C1 | O1A | C2 | 178.9° | 179.9° |
| O1B | C1 | C2 | OH2 | 179.5° | 175.0° |
| O1B | C1 | C2 | C3 | 54.5° | 65.1° |
| O1B | C1 | C2 | H21 | 61.8° | 55.0° |
| O1A | C1 | C2 | OH2 | 0.6° | 4.9° |
| O1A | C1 | C2 | C3 | 124.4° | 115.0° |
| O1A | C1 | C2 | H21 | 119.3° | 124.9° |
| C1 | C2 | OH2 | C3 | 126.4° | 120.0° |
| C1 | C2 | OH2 | H21 | 117.2° | 120.0° |
| C1 | C2 | C3 | H21 | 116.8° | 120.1° |
| C1 | C2 | OH2 | HO2 | 180.0° | 59.9° |
| C1 | C2 | C3 | OH3 | 90.4° | 55.0° |
| C1 | C2 | C3 | C4 | 138.2° | 175.0° |
| C1 | C2 | C3 | H31 | 25.0° | 65.0° |
| OH2 | C2 | C3 | H21 | 118.6° | 120.0° |
| OH2 | C2 | C3 | OH3 | 34.2° | 65.0° |
| OH2 | C2 | C3 | C4 | 97.3° | 55.0° |
| OH2 | C2 | C3 | H31 | 149.6° | 175.0° |
| C3 | C2 | OH2 | HO2 | 53.6° | 60.0° |
| C2 | C3 | OH3 | C4 | 132.7° | 120.0° |
| C2 | C3 | OH3 | H31 | 113.5° | 120.0° |
| C2 | C3 | C4 | H31 | 112.9° | 120.0° |
| C2 | C3 | OH3 | HO3 | 179.9° | 60.0° |
| C2 | C3 | C4 | OH4 | 28.8° | 55.0° |
| C2 | C3 | C4 | C5 | 66.2° | 175.0° |
| C2 | C3 | C4 | H41 | 156.8° | 65.0° |
| H21 | C2 | OH2 | HO2 | 62.9° | 179.9° |
| H21 | C2 | C3 | OH3 | 152.8° | 175.1° |
| H21 | C2 | C3 | C4 | 21.3° | 65.0° |
| H21 | C2 | C3 | H31 | 91.8° | 55.1° |
| OH3 | C3 | C4 | H31 | 115.5° | 120.0° |
| OH3 | C3 | C4 | OH4 | 160.4° | 64.9° |
| OH3 | C3 | C4 | C5 | 65.4° | 55.0° |
| OH3 | C3 | C4 | H41 | 71.6° | 175.0° |
| C4 | C3 | OH3 | HO3 | 47.2° | 60.0° |
| C3 | C4 | OH4 | C5 | 113.7° | 120.0° |
| C3 | C4 | OH4 | H41 | 113.3° | 120.0° |
| C3 | C4 | C5 | H41 | 111.3° | 120.0° |
| C3 | C4 | OH4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | OH5 | 143.6° | 115.0° |
| C3 | C4 | C5 | N6 | 39.4° | 65.0° |
| H31 | C3 | OH3 | HO3 | 66.5° | 180.0° |
| H31 | C3 | C4 | OH4 | 84.1° | 175.0° |
| H31 | C3 | C4 | C5 | 179.1° | 65.0° |
| H31 | C3 | C4 | H41 | 43.9° | 55.0° |
| OH4 | C4 | C5 | H41 | 121.1° | 120.0° |
| OH4 | C4 | C5 | OH5 | 15.9° | 5.0° |
| OH4 | C4 | C5 | N6 | 167.1° | 175.0° |
| C5 | C4 | OH4 | HO4 | 66.3° | 60.0° |
| C4 | C5 | OH5 | N6 | 176.9° | 180.0° |
| C4 | C5 | N6 | OH6 | 179.8° | 180.0° |
| C4 | C5 | N6 | HN6 | 0.2° | 0.0° |
| H41 | C4 | OH4 | HO4 | 66.8° | 180.0° |
| H41 | C4 | C5 | OH5 | 105.1° | 125.0° |
| H41 | C4 | C5 | N6 | 71.9° | 55.0° |
| OH5 | C5 | N6 | OH6 | 3.0° | 0.1° |
| OH5 | C5 | N6 | HN6 | 176.9° | 180.0° |
| C5 | N6 | OH6 | HN6 | 179.9° | 179.9° |
| C5 | N6 | OH6 | HO6 | 180.0° | 180.0° |
| HN6 | N6 | OH6 | HO6 | 0.1° | 0.1° |
