DH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C4 | sing | 1.38Å | 1.42Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | N2 | sing | 1.38Å | 1.41Å | |
| C2 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C51 | sing | 1.51Å | 1.59Å | |
| C51 | C1' | sing | 1.51Å | 1.56Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C1' | C6' | doub | 1.38Å | 1.44Å | Aromatic |
| C1' | C2' | sing | 1.38Å | 1.41Å | Aromatic |
| C6' | C52 | sing | 1.40Å | 1.44Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C52 | C53 | sing | 1.43Å | 1.48Å | |
| C52 | C4' | doub | 1.40Å | 1.43Å | Aromatic |
| C53 | C54 | trip | 1.17Å | 1.19Å | |
| C54 | C1 | sing | 1.47Å | 1.26Å | |
| C1 | C3 | sing | 1.53Å | 1.29Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | C7 | sing | 1.53Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | O10 | doub | 1.34Å | 1.22Å | |
| C8 | O9 | sing | 1.21Å | 1.22Å | |
| O9 | HO9 | sing | 7.18Å | 0.95Å | |
| C4' | O5 | sing | 1.36Å | 1.41Å | |
| C4' | C3' | sing | 1.39Å | 1.43Å | Aromatic |
| O5 | C5' | sing | 1.43Å | 1.57Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C5' | H5'3 | sing | 1.09Å | 1.10Å | |
| C3' | O4 | sing | 1.36Å | 1.39Å | |
| C3' | C2' | doub | 1.39Å | 1.42Å | Aromatic |
| O4 | C4B | sing | 1.43Å | 1.72Å | |
| C4B | H4'1 | sing | 1.09Å | 1.10Å | |
| C4B | H4'2 | sing | 1.09Å | 1.10Å | |
| C4B | H4'3 | sing | 1.09Å | 1.10Å | |
| C2' | H2' | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N4 | HN41 | 109.5° | 120.0° |
| C4 | N4 | HN42 | 109.5° | 120.0° |
| N4 | C4 | N3 | 118.1° | 120.5° |
| N4 | C4 | C5 | 121.6° | 120.5° |
| HN41 | N4 | HN42 | 109.4° | 120.0° |
| N3 | C4 | C5 | 120.3° | 119.0° |
| C4 | N3 | C2 | 121.8° | 120.7° |
| C4 | C5 | C6 | 115.6° | 118.5° |
| C4 | C5 | C51 | 111.4° | 120.7° |
| N3 | C2 | N2 | 119.4° | 119.2° |
| N3 | C2 | N1 | 119.3° | 121.6° |
| N2 | C2 | N1 | 121.3° | 119.2° |
| C2 | N2 | HN21 | 125.2° | 120.0° |
| C2 | N2 | HN22 | 109.6° | 120.0° |
| C2 | N1 | C6 | 121.8° | 120.9° |
| HN21 | N2 | HN22 | 125.2° | 120.0° |
| N1 | C6 | C5 | 121.2° | 119.3° |
| N1 | C6 | H6 | 119.4° | 120.4° |
| C5 | C6 | H6 | 119.4° | 120.3° |
| C6 | C5 | C51 | 133.0° | 120.8° |
| C5 | C51 | C1' | 110.2° | 109.4° |
| C5 | C51 | H511 | 109.0° | 109.5° |
| C5 | C51 | H512 | 109.2° | 109.4° |
| C1' | C51 | H511 | 109.1° | 109.5° |
| C1' | C51 | H512 | 109.2° | 109.5° |
| C51 | C1' | C6' | 123.2° | 119.9° |
| C51 | C1' | C2' | 117.7° | 119.9° |
| H511 | C51 | H512 | 110.1° | 109.5° |
| C6' | C1' | C2' | 119.1° | 120.3° |
| C1' | C6' | C52 | 118.7° | 120.0° |
| C1' | C6' | H6' | 120.7° | 120.0° |
| C1' | C2' | C3' | 122.6° | 120.3° |
| C1' | C2' | H2' | 118.7° | 119.9° |
| C52 | C6' | H6' | 120.6° | 120.0° |
| C6' | C52 | C53 | 118.4° | 120.2° |
| C6' | C52 | C4' | 121.6° | 119.7° |
| C53 | C52 | C4' | 120.0° | 120.1° |
| C52 | C53 | C54 | 164.4° | 179.9° |
| C52 | C4' | O5 | 119.1° | 120.2° |
| C52 | C4' | C3' | 118.7° | 119.7° |
| C53 | C54 | C1 | 172.5° | 179.9° |
| C54 | C1 | C3 | 144.1° | 109.5° |
| C54 | C1 | H11 | 92.0° | 109.4° |
| C54 | C1 | H12 | 99.2° | 109.4° |
| C3 | C1 | H11 | 92.0° | 109.5° |
| C3 | C1 | H12 | 99.2° | 109.5° |
| C1 | C3 | C7 | 124.4° | 109.5° |
| C1 | C3 | H31 | 101.3° | 109.5° |
| C1 | C3 | H32 | 104.7° | 109.5° |
| H11 | C1 | H12 | 142.3° | 109.6° |
| C7 | C3 | H31 | 101.2° | 109.4° |
| C7 | C3 | H32 | 104.8° | 109.5° |
| C3 | C7 | C8 | 152.3° | 109.5° |
| C3 | C7 | H71 | 89.5° | 109.5° |
| C3 | C7 | H72 | 97.0° | 109.5° |
| H31 | C3 | H32 | 122.1° | 109.4° |
| C8 | C7 | H71 | 89.5° | 109.5° |
| C8 | C7 | H72 | 97.1° | 109.4° |
| C7 | C8 | O10 | 120.4° | 120.0° |
| C7 | C8 | O9 | 120.2° | 120.0° |
| H71 | C7 | H72 | 151.4° | 109.5° |
| O10 | C8 | O9 | 119.4° | 120.0° |
| C8 | O9 | HO9 | 109.5° | 96.1° |
| O5 | C4' | C3' | 122.1° | 120.1° |
| C4' | O5 | C5' | 133.4° | 106.8° |
| C4' | C3' | O4 | 120.9° | 120.0° |
| C4' | C3' | C2' | 119.2° | 120.0° |
| O5 | C5' | H5'1 | 109.4° | 109.5° |
| O5 | C5' | H5'2 | 109.5° | 109.4° |
| O5 | C5' | H5'3 | 109.5° | 109.4° |
| H5'1 | C5' | H5'2 | 109.5° | 109.5° |
| H5'1 | C5' | H5'3 | 109.5° | 109.5° |
| H5'2 | C5' | H5'3 | 109.5° | 109.5° |
| O4 | C3' | C2' | 119.9° | 120.0° |
| C3' | O4 | C4B | 117.1° | 106.8° |
| C3' | C2' | H2' | 118.7° | 119.8° |
| O4 | C4B | H4'1 | 109.5° | 109.4° |
| O4 | C4B | H4'2 | 109.5° | 109.4° |
| O4 | C4B | H4'3 | 109.5° | 109.4° |
| H4'1 | C4B | H4'2 | 109.5° | 109.5° |
| H4'1 | C4B | H4'3 | 109.4° | 109.5° |
| H4'2 | C4B | H4'3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N4 | HN41 | HN42 | 120.0° | 179.9° |
| N4 | C4 | N3 | C5 | 179.9° | 179.6° |
| N4 | C4 | N3 | C2 | 180.0° | 180.0° |
| N4 | C4 | C5 | C6 | 179.8° | 180.0° |
| N4 | C4 | C5 | C51 | 0.7° | 0.2° |
| HN41 | N4 | C4 | N3 | 173.6° | 0.1° |
| HN41 | N4 | C4 | C5 | 6.5° | 179.5° |
| HN42 | N4 | C4 | N3 | 53.6° | 180.0° |
| HN42 | N4 | C4 | C5 | 126.5° | 0.4° |
| C4 | N3 | C2 | N2 | 179.8° | 179.7° |
| C4 | N3 | C2 | N1 | 0.1° | 0.2° |
| N3 | C4 | C5 | C6 | 0.3° | 0.4° |
| N3 | C4 | C5 | C51 | 179.3° | 179.8° |
| C5 | C4 | N3 | C2 | 0.1° | 0.4° |
| C4 | C5 | C6 | N1 | 0.4° | 0.2° |
| C4 | C5 | C6 | C51 | 179.4° | 179.8° |
| C4 | C5 | C6 | H6 | 179.6° | 179.8° |
| C4 | C5 | C51 | C1' | 177.2° | 84.8° |
| C4 | C5 | C51 | H511 | 57.5° | 35.2° |
| C4 | C5 | C51 | H512 | 62.8° | 155.2° |
| N3 | C2 | N2 | N1 | 179.7° | 179.9° |
| N3 | C2 | N2 | HN21 | 179.9° | 180.0° |
| N3 | C2 | N2 | HN22 | 0.1° | 0.1° |
| N3 | C2 | N1 | C6 | 0.3° | 0.0° |
| C2 | N2 | HN21 | HN22 | 180.0° | 179.9° |
| N2 | C2 | N1 | C6 | 180.0° | 180.0° |
| N1 | C2 | N2 | HN21 | 0.2° | 0.1° |
| N1 | C2 | N2 | HN22 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | H6 | 179.6° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C51 | 179.0° | 180.0° |
| C6 | C5 | C51 | C1' | 3.4° | 95.0° |
| C6 | C5 | C51 | H511 | 123.1° | 145.0° |
| C6 | C5 | C51 | H512 | 116.6° | 25.0° |
| H6 | C6 | C5 | C51 | 1.0° | 0.0° |
| C5 | C51 | C1' | H511 | 119.7° | 120.0° |
| C5 | C51 | C1' | H512 | 120.0° | 120.0° |
| C5 | C51 | H511 | H512 | 119.8° | 120.0° |
| C5 | C51 | C1' | C6' | 74.2° | 90.0° |
| C5 | C51 | C1' | C2' | 105.8° | 90.0° |
| C1' | C51 | H511 | H512 | 119.8° | 120.1° |
| C51 | C1' | C6' | C2' | 180.0° | 180.0° |
| C51 | C1' | C6' | C52 | 179.6° | 180.0° |
| C51 | C1' | C6' | H6' | 0.4° | 0.1° |
| C51 | C1' | C2' | C3' | 179.7° | 179.9° |
| C51 | C1' | C2' | H2' | 0.3° | 0.0° |
| H511 | C51 | C1' | C6' | 166.1° | 29.9° |
| H511 | C51 | C1' | C2' | 13.8° | 150.0° |
| H512 | C51 | C1' | C6' | 45.8° | 150.0° |
| H512 | C51 | C1' | C2' | 134.2° | 29.9° |
| C1' | C6' | C52 | H6' | 180.0° | 179.9° |
| C1' | C6' | C52 | C53 | 179.6° | 179.9° |
| C1' | C6' | C52 | C4' | 0.5° | 0.2° |
| C6' | C1' | C2' | C3' | 0.4° | 0.0° |
| C6' | C1' | C2' | H2' | 179.7° | 179.9° |
| C2' | C1' | C6' | C52 | 0.5° | 0.0° |
| C2' | C1' | C6' | H6' | 179.5° | 180.0° |
| C1' | C2' | C3' | C4' | 0.2° | 0.3° |
| C1' | C2' | C3' | O4 | 180.0° | 180.0° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C6' | C52 | C53 | C4' | 179.9° | 179.7° |
| C6' | C52 | C53 | C54 | 87.8° | 18.7° |
| C6' | C52 | C4' | O5 | 179.9° | 180.0° |
| C6' | C52 | C4' | C3' | 0.4° | 0.5° |
| H6' | C6' | C52 | C53 | 0.4° | 0.0° |
| H6' | C6' | C52 | C4' | 179.5° | 179.7° |
| C52 | C53 | C54 | C1 | 8.5° | 177.5° |
| C53 | C52 | C4' | O5 | 0.2° | 0.3° |
| C53 | C52 | C4' | C3' | 179.7° | 179.8° |
| C4' | C52 | C53 | C54 | 92.1° | 161.6° |
| C52 | C4' | O5 | C3' | 179.6° | 179.5° |
| C52 | C4' | O5 | C5' | 113.1° | 90.0° |
| C52 | C4' | C3' | O4 | 180.0° | 179.8° |
| C52 | C4' | C3' | C2' | 0.2° | 0.5° |
| C53 | C54 | C1 | C3 | 97.8° | 16.2° |
| C53 | C54 | C1 | H11 | 166.0° | 136.2° |
| C53 | C54 | C1 | H12 | 22.2° | 103.7° |
| C54 | C1 | C3 | H11 | 96.2° | 119.9° |
| C54 | C1 | C3 | H12 | 120.0° | 119.9° |
| C54 | C1 | H11 | H12 | 107.8° | 120.0° |
| C54 | C1 | C3 | C7 | 0.2° | 180.0° |
| C54 | C1 | C3 | H31 | 112.4° | 60.0° |
| C54 | C1 | C3 | H32 | 119.8° | 60.0° |
| C3 | C1 | H11 | H12 | 107.8° | 120.1° |
| C1 | C3 | C7 | H31 | 112.2° | 120.0° |
| C1 | C3 | C7 | H32 | 120.0° | 120.0° |
| C1 | C3 | H31 | H32 | 115.6° | 120.1° |
| C1 | C3 | C7 | C8 | 126.9° | 180.0° |
| C1 | C3 | C7 | H71 | 39.0° | 60.0° |
| C1 | C3 | C7 | H72 | 113.1° | 60.0° |
| H11 | C1 | C3 | C7 | 95.9° | 60.1° |
| H11 | C1 | C3 | H31 | 16.3° | 180.0° |
| H11 | C1 | C3 | H32 | 144.1° | 59.9° |
| H12 | C1 | C3 | C7 | 120.2° | 60.1° |
| H12 | C1 | C3 | H31 | 127.6° | 59.9° |
| H12 | C1 | C3 | H32 | 0.2° | 179.9° |
| C7 | C3 | H31 | H32 | 115.6° | 119.9° |
| C3 | C7 | C8 | H71 | 87.9° | 120.0° |
| C3 | C7 | C8 | H72 | 120.0° | 120.0° |
| C3 | C7 | H71 | H72 | 103.8° | 120.0° |
| C3 | C7 | C8 | O10 | 46.8° | 179.9° |
| C3 | C7 | C8 | O9 | 133.0° | 0.0° |
| H31 | C3 | C7 | C8 | 120.9° | 59.9° |
| H31 | C3 | C7 | H71 | 151.2° | 180.0° |
| H31 | C3 | C7 | H72 | 0.9° | 60.0° |
| H32 | C3 | C7 | C8 | 6.9° | 60.0° |
| H32 | C3 | C7 | H71 | 81.0° | 60.0° |
| H32 | C3 | C7 | H72 | 126.9° | 179.9° |
| C8 | C7 | H71 | H72 | 103.9° | 119.9° |
| C7 | C8 | O10 | O9 | 179.8° | 179.9° |
| C7 | C8 | O9 | HO9 | 179.8° | 7.4° |
| H71 | C7 | C8 | O10 | 134.7° | 59.9° |
| H71 | C7 | C8 | O9 | 45.1° | 120.0° |
| H72 | C7 | C8 | O10 | 73.2° | 60.0° |
| H72 | C7 | C8 | O9 | 107.0° | 120.0° |
| O10 | C8 | O9 | HO9 | 0.0° | 172.7° |
| C4' | O5 | C5' | H5'1 | 18.9° | 60.0° |
| C4' | O5 | C5' | H5'2 | 138.9° | 180.0° |
| C4' | O5 | C5' | H5'3 | 101.1° | 60.0° |
| O5 | C4' | C3' | O4 | 0.4° | 0.3° |
| O5 | C4' | C3' | C2' | 179.8° | 180.0° |
| C3' | C4' | O5 | C5' | 66.5° | 90.5° |
| C4' | C3' | O4 | C2' | 179.8° | 179.7° |
| C4' | C3' | O4 | C4B | 74.6° | 179.7° |
| C4' | C3' | C2' | H2' | 179.8° | 179.8° |
| O5 | C5' | H5'1 | H5'2 | 120.0° | 120.0° |
| O5 | C5' | H5'1 | H5'3 | 120.0° | 120.0° |
| O5 | C5' | H5'2 | H5'3 | 120.0° | 119.9° |
| H5'1 | C5' | H5'2 | H5'3 | 120.0° | 120.0° |
| C3' | O4 | C4B | H4'1 | 7.2° | 180.0° |
| C3' | O4 | C4B | H4'2 | 112.9° | 60.0° |
| C3' | O4 | C4B | H4'3 | 127.1° | 60.0° |
| O4 | C3' | C2' | H2' | 0.0° | 0.1° |
| C2' | C3' | O4 | C4B | 105.2° | 0.1° |
| O4 | C4B | H4'1 | H4'2 | 120.0° | 119.9° |
| O4 | C4B | H4'1 | H4'3 | 120.0° | 119.9° |
| O4 | C4B | H4'2 | H4'3 | 120.0° | 120.0° |
| H4'1 | C4B | H4'2 | H4'3 | 120.0° | 120.1° |
