DH1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O1 | sing | 1.43Å | 1.44Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| O1 | C2' | sing | 1.36Å | 1.40Å | |
| C2' | C3' | doub | 1.39Å | 1.43Å | Aromatic |
| C2' | C1' | sing | 1.39Å | 1.43Å | Aromatic |
| C3' | C4' | sing | 1.38Å | 1.43Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | doub | 1.39Å | 1.39Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.08Å | |
| C5' | O5' | sing | 1.36Å | 1.41Å | |
| C5' | C6' | sing | 1.39Å | 1.45Å | Aromatic |
| O5' | C52 | sing | 1.43Å | 1.45Å | |
| C52 | C1 | sing | 1.53Å | 1.56Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C1 | C3 | sing | 1.53Å | 1.57Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | O9 | sing | 1.34Å | 1.22Å | |
| C8 | O10 | doub | 1.21Å | 1.22Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C6' | C1' | doub | 1.38Å | 1.42Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C1' | C51 | sing | 1.51Å | 1.55Å | |
| C51 | C5 | sing | 1.51Å | 1.56Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.38Å | 1.42Å | |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N3 | C4 | doub | 1.33Å | 1.42Å | Aromatic |
| C4 | N4 | sing | 1.39Å | 1.31Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C16 | H161 | 109.5° | 109.5° |
| O1 | C16 | H162 | 109.5° | 109.4° |
| O1 | C16 | H163 | 109.5° | 109.5° |
| C16 | O1 | C2' | 115.2° | 106.8° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| O1 | C2' | C3' | 120.3° | 120.0° |
| O1 | C2' | C1' | 120.0° | 120.0° |
| C3' | C2' | C1' | 119.7° | 120.0° |
| C2' | C3' | C4' | 122.1° | 120.0° |
| C2' | C3' | H3' | 119.0° | 120.0° |
| C2' | C1' | C6' | 118.7° | 120.0° |
| C2' | C1' | C51 | 119.0° | 120.0° |
| C4' | C3' | H3' | 119.0° | 120.0° |
| C3' | C4' | C5' | 118.1° | 120.0° |
| C3' | C4' | H4' | 120.9° | 120.0° |
| C5' | C4' | H4' | 120.9° | 120.0° |
| C4' | C5' | O5' | 117.8° | 119.9° |
| C4' | C5' | C6' | 121.3° | 120.0° |
| O5' | C5' | C6' | 120.8° | 120.0° |
| C5' | O5' | C52 | 115.8° | 106.8° |
| C5' | C6' | C1' | 120.1° | 120.0° |
| C5' | C6' | H6' | 119.9° | 120.0° |
| O5' | C52 | C1 | 109.0° | 109.5° |
| O5' | C52 | H521 | 109.7° | 109.4° |
| O5' | C52 | H522 | 109.6° | 109.5° |
| C1 | C52 | H521 | 109.7° | 109.5° |
| C1 | C52 | H522 | 109.6° | 109.5° |
| C52 | C1 | C3 | 115.3° | 109.5° |
| C52 | C1 | H11 | 106.2° | 109.5° |
| C52 | C1 | H12 | 107.6° | 109.5° |
| H521 | C52 | H522 | 109.1° | 109.5° |
| C3 | C1 | H11 | 106.2° | 109.4° |
| C3 | C1 | H12 | 107.6° | 109.5° |
| C1 | C3 | C7 | 115.3° | 109.4° |
| C1 | C3 | H31 | 106.2° | 109.4° |
| C1 | C3 | H32 | 107.6° | 109.5° |
| H11 | C1 | H12 | 114.2° | 109.4° |
| C7 | C3 | H31 | 106.3° | 109.5° |
| C7 | C3 | H32 | 107.6° | 109.5° |
| C3 | C7 | C8 | 113.1° | 109.5° |
| C3 | C7 | H71 | 107.4° | 109.5° |
| C3 | C7 | H72 | 108.3° | 109.5° |
| H31 | C3 | H32 | 114.2° | 109.5° |
| C8 | C7 | H71 | 107.4° | 109.5° |
| C8 | C7 | H72 | 108.3° | 109.4° |
| C7 | C8 | O9 | 120.2° | 120.0° |
| C7 | C8 | O10 | 120.0° | 120.0° |
| H71 | C7 | H72 | 112.4° | 109.5° |
| O9 | C8 | O10 | 119.8° | 120.0° |
| C8 | O9 | HO9 | 109.5° | 120.0° |
| C1' | C6' | H6' | 120.0° | 120.0° |
| C6' | C1' | C51 | 122.3° | 120.0° |
| C1' | C51 | C5 | 115.7° | 109.5° |
| C1' | C51 | H511 | 106.0° | 109.5° |
| C1' | C51 | H512 | 107.4° | 109.5° |
| C5 | C51 | H511 | 106.0° | 109.5° |
| C5 | C51 | H512 | 107.4° | 109.5° |
| C51 | C5 | C6 | 124.8° | 120.7° |
| C51 | C5 | C4 | 119.3° | 120.8° |
| H511 | C51 | H512 | 114.5° | 109.4° |
| C6 | C5 | C4 | 115.9° | 118.5° |
| C5 | C6 | N1 | 121.2° | 119.3° |
| C5 | C6 | H6 | 119.4° | 120.4° |
| C5 | C4 | N3 | 119.8° | 119.0° |
| C5 | C4 | N4 | 121.0° | 120.4° |
| N1 | C6 | H6 | 119.4° | 120.4° |
| C6 | N1 | C2 | 121.7° | 121.0° |
| N1 | C2 | N2 | 120.7° | 119.2° |
| N1 | C2 | N3 | 120.3° | 121.6° |
| N2 | C2 | N3 | 119.1° | 119.2° |
| C2 | N2 | HN21 | 125.3° | 120.0° |
| C2 | N2 | HN22 | 109.3° | 120.0° |
| C2 | N3 | C4 | 121.0° | 120.6° |
| HN21 | N2 | HN22 | 125.3° | 120.0° |
| N3 | C4 | N4 | 119.2° | 120.5° |
| C4 | N4 | HN41 | 126.0° | 120.0° |
| C4 | N4 | HN42 | 108.1° | 120.0° |
| HN41 | N4 | HN42 | 125.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C16 | H161 | H162 | 120.0° | 120.0° |
| O1 | C16 | H161 | H163 | 120.1° | 120.0° |
| O1 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | O1 | C2' | C3' | 64.7° | 0.1° |
| C16 | O1 | C2' | C1' | 115.9° | 179.7° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H161 | C16 | O1 | C2' | 178.1° | 180.0° |
| H162 | C16 | O1 | C2' | 58.2° | 60.0° |
| H163 | C16 | O1 | C2' | 61.9° | 60.0° |
| O1 | C2' | C3' | C1' | 179.4° | 179.7° |
| O1 | C2' | C3' | C4' | 179.9° | 180.0° |
| O1 | C2' | C3' | H3' | 0.1° | 0.1° |
| O1 | C2' | C1' | C6' | 179.9° | 179.7° |
| O1 | C2' | C1' | C51 | 0.1° | 0.3° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.1° | 0.0° |
| C2' | C3' | C4' | H4' | 179.9° | 179.9° |
| C3' | C2' | C1' | C6' | 0.5° | 0.6° |
| C3' | C2' | C1' | C51 | 179.5° | 180.0° |
| C1' | C2' | C3' | C4' | 0.5° | 0.3° |
| C1' | C2' | C3' | H3' | 179.5° | 179.7° |
| C2' | C1' | C6' | C5' | 0.2° | 0.6° |
| C2' | C1' | C6' | C51 | 179.9° | 179.5° |
| C2' | C1' | C6' | H6' | 179.7° | 179.7° |
| C2' | C1' | C51 | C5 | 88.9° | 84.5° |
| C2' | C1' | C51 | H511 | 154.0° | 155.5° |
| C2' | C1' | C51 | H512 | 31.1° | 35.5° |
| C3' | C4' | C5' | H4' | 180.0° | 179.9° |
| C3' | C4' | C5' | O5' | 179.8° | 180.0° |
| C3' | C4' | C5' | C6' | 0.2° | 0.0° |
| H3' | C3' | C4' | C5' | 179.9° | 180.0° |
| H3' | C3' | C4' | H4' | 0.1° | 0.0° |
| C4' | C5' | O5' | C6' | 179.6° | 180.0° |
| C4' | C5' | O5' | C52 | 129.4° | 0.0° |
| C4' | C5' | C6' | C1' | 0.1° | 0.3° |
| C4' | C5' | C6' | H6' | 179.9° | 180.0° |
| H4' | C4' | C5' | O5' | 0.2° | 0.0° |
| H4' | C4' | C5' | C6' | 179.8° | 179.9° |
| C5' | O5' | C52 | C1 | 163.4° | 180.0° |
| C5' | O5' | C52 | H521 | 43.2° | 60.0° |
| C5' | O5' | C52 | H522 | 76.6° | 60.0° |
| O5' | C5' | C6' | C1' | 179.7° | 179.7° |
| O5' | C5' | C6' | H6' | 0.3° | 0.0° |
| C6' | C5' | O5' | C52 | 51.0° | 180.0° |
| C5' | C6' | C1' | H6' | 180.0° | 179.7° |
| C5' | C6' | C1' | C51 | 179.8° | 180.0° |
| O5' | C52 | C1 | H521 | 120.2° | 120.0° |
| O5' | C52 | C1 | H522 | 120.0° | 120.0° |
| O5' | C52 | H521 | H522 | 120.1° | 120.0° |
| O5' | C52 | C1 | C3 | 39.2° | 180.0° |
| O5' | C52 | C1 | H11 | 78.2° | 60.0° |
| O5' | C52 | C1 | H12 | 159.2° | 59.9° |
| C1 | C52 | H521 | H522 | 120.1° | 120.1° |
| C52 | C1 | C3 | H11 | 117.4° | 120.0° |
| C52 | C1 | C3 | H12 | 120.0° | 120.1° |
| C52 | C1 | H11 | H12 | 118.4° | 120.0° |
| C52 | C1 | C3 | C7 | 63.6° | 180.0° |
| C52 | C1 | C3 | H31 | 53.8° | 60.0° |
| C52 | C1 | C3 | H32 | 176.4° | 60.0° |
| H521 | C52 | C1 | C3 | 159.4° | 60.1° |
| H521 | C52 | C1 | H11 | 42.0° | 180.0° |
| H521 | C52 | C1 | H12 | 80.6° | 60.0° |
| H522 | C52 | C1 | C3 | 80.8° | 60.0° |
| H522 | C52 | C1 | H11 | 161.8° | 60.0° |
| H522 | C52 | C1 | H12 | 39.2° | 180.0° |
| C3 | C1 | H11 | H12 | 118.4° | 120.0° |
| C1 | C3 | C7 | H31 | 117.4° | 120.0° |
| C1 | C3 | C7 | H32 | 120.0° | 120.0° |
| C1 | C3 | H31 | H32 | 118.4° | 120.0° |
| C1 | C3 | C7 | C8 | 49.8° | 180.0° |
| C1 | C3 | C7 | H71 | 68.6° | 60.0° |
| C1 | C3 | C7 | H72 | 169.9° | 60.0° |
| H11 | C1 | C3 | C7 | 179.1° | 60.0° |
| H11 | C1 | C3 | H31 | 63.6° | 180.0° |
| H11 | C1 | C3 | H32 | 59.1° | 60.0° |
| H12 | C1 | C3 | C7 | 56.4° | 60.0° |
| H12 | C1 | C3 | H31 | 173.8° | 60.0° |
| H12 | C1 | C3 | H32 | 63.6° | 180.0° |
| C7 | C3 | H31 | H32 | 118.4° | 120.1° |
| C3 | C7 | C8 | H71 | 118.4° | 120.0° |
| C3 | C7 | C8 | H72 | 120.0° | 120.0° |
| C3 | C7 | H71 | H72 | 119.0° | 120.1° |
| C3 | C7 | C8 | O9 | 62.3° | 180.0° |
| C3 | C7 | C8 | O10 | 118.0° | 0.1° |
| H31 | C3 | C7 | C8 | 167.2° | 60.0° |
| H31 | C3 | C7 | H71 | 48.8° | 180.0° |
| H31 | C3 | C7 | H72 | 72.8° | 60.0° |
| H32 | C3 | C7 | C8 | 70.2° | 60.0° |
| H32 | C3 | C7 | H71 | 171.4° | 60.0° |
| H32 | C3 | C7 | H72 | 49.9° | 180.0° |
| C8 | C7 | H71 | H72 | 119.0° | 119.9° |
| C7 | C8 | O9 | O10 | 179.7° | 179.9° |
| C7 | C8 | O9 | HO9 | 179.7° | 180.0° |
| H71 | C7 | C8 | O9 | 179.3° | 60.0° |
| H71 | C7 | C8 | O10 | 0.4° | 120.0° |
| H72 | C7 | C8 | O9 | 57.7° | 60.0° |
| H72 | C7 | C8 | O10 | 122.0° | 120.1° |
| O10 | C8 | O9 | HO9 | 0.0° | 0.1° |
| C6' | C1' | C51 | C5 | 91.2° | 94.9° |
| C6' | C1' | C51 | H511 | 26.0° | 25.0° |
| C6' | C1' | C51 | H512 | 148.8° | 145.0° |
| H6' | C6' | C1' | C51 | 0.2° | 0.3° |
| C1' | C51 | C5 | H511 | 117.2° | 120.0° |
| C1' | C51 | C5 | H512 | 120.0° | 120.0° |
| C1' | C51 | H511 | H512 | 118.3° | 120.0° |
| C1' | C51 | C5 | C6 | 0.8° | 95.0° |
| C1' | C51 | C5 | C4 | 179.1° | 84.7° |
| C5 | C51 | H511 | H512 | 118.2° | 120.0° |
| C51 | C5 | C6 | C4 | 179.9° | 179.7° |
| C51 | C5 | C6 | N1 | 179.8° | 180.0° |
| C51 | C5 | C6 | H6 | 0.2° | 0.1° |
| C51 | C5 | C4 | N3 | 179.7° | 179.8° |
| C51 | C5 | C4 | N4 | 0.1° | 0.3° |
| H511 | C51 | C5 | C6 | 116.3° | 145.0° |
| H511 | C51 | C5 | C4 | 63.7° | 35.3° |
| H512 | C51 | C5 | C6 | 120.8° | 25.0° |
| H512 | C51 | C5 | C4 | 59.1° | 155.3° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | N3 | 0.3° | 0.5° |
| C6 | C5 | C4 | N4 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.3° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C4 | N3 | C2 | 0.3° | 0.5° |
| C5 | C4 | N3 | N4 | 179.7° | 179.5° |
| C5 | C4 | N4 | HN41 | 179.9° | 179.5° |
| C5 | C4 | N4 | HN42 | 0.1° | 0.5° |
| C6 | N1 | C2 | N2 | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.1° |
| H6 | C6 | N1 | C2 | 180.0° | 180.0° |
| N1 | C2 | N2 | N3 | 179.9° | 179.9° |
| N1 | C2 | N2 | HN21 | 0.0° | 0.0° |
| N1 | C2 | N2 | HN22 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.3° |
| C2 | N2 | HN21 | HN22 | 179.9° | 180.0° |
| N2 | C2 | N3 | C4 | 180.0° | 179.7° |
| N3 | C2 | N2 | HN21 | 179.9° | 180.0° |
| N3 | C2 | N2 | HN22 | 0.1° | 0.0° |
| C2 | N3 | C4 | N4 | 180.0° | 180.0° |
| N3 | C4 | N4 | HN41 | 0.2° | 0.0° |
| N3 | C4 | N4 | HN42 | 179.8° | 180.0° |
| C4 | N4 | HN41 | HN42 | 180.0° | 180.0° |
