A1H4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3' | C3' | sing | 1.43Å | 1.42Å | |
| C3' | C2' | sing | 1.54Å | 1.53Å | |
| C3' | C4' | sing | 1.54Å | 1.54Å | |
| C4' | C5' | sing | 1.53Å | 1.54Å | |
| O4' | C4' | sing | 1.44Å | 1.43Å | |
| C5' | S1 | sing | 1.81Å | 1.82Å | |
| S1 | C3 | sing | 1.81Å | 1.83Å | |
| C3 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.51Å | |
| C13 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| O11 | C10 | sing | 1.35Å | 1.26Å | |
| C10 | O12 | doub | 1.21Å | 1.26Å | |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| N15 | C14 | sing | 1.40Å | 1.43Å | |
| C20 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | N15 | sing | 1.36Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.34Å | 1.32Å | Aromatic |
| N18 | C19 | doub | 1.30Å | 1.32Å | Aromatic |
| C1' | O4' | sing | 1.44Å | 1.40Å | |
| N9 | C1' | sing | 1.46Å | 1.53Å | |
| C2' | C1' | sing | 1.54Å | 1.54Å | |
| C8 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.40Å | |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| O2' | C2' | sing | 1.43Å | 1.42Å | |
| C13 | H45 | sing | 1.08Å | 1.08Å | |
| C16 | H46 | sing | 1.08Å | 1.08Å | |
| C17 | H47 | sing | 1.08Å | 1.08Å | |
| C19 | H48 | sing | 1.08Å | 1.08Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C20 | H49 | sing | 1.08Å | 1.08Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C3 | H42 | sing | 1.09Å | 1.10Å | |
| C3 | H43 | sing | 1.09Å | 1.10Å | |
| C1 | H44 | sing | 1.08Å | 1.08Å | |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3' | C3' | C2' | 114.1° | 110.5° |
| O3' | C3' | C4' | 115.6° | 110.5° |
| O3' | C3' | H3' | 108.1° | 110.5° |
| C3' | O3' | HO3' | 109.5° | 114.1° |
| C2' | C3' | C4' | 105.2° | 104.1° |
| C3' | C2' | C1' | 101.4° | 104.1° |
| C3' | C2' | O2' | 115.1° | 110.5° |
| C2' | C3' | H3' | 106.7° | 110.5° |
| C3' | C2' | H2' | 109.0° | 110.5° |
| C3' | C4' | C5' | 114.9° | 110.4° |
| C3' | C4' | O4' | 104.4° | 104.8° |
| C4' | C3' | H3' | 106.6° | 110.5° |
| C3' | C4' | H4' | 109.0° | 110.3° |
| C5' | C4' | O4' | 108.8° | 110.4° |
| C4' | C5' | S1 | 116.3° | 109.5° |
| C5' | C4' | H4' | 109.1° | 110.4° |
| C4' | C5' | H5'2 | 107.7° | 109.5° |
| C4' | C5' | H5'1 | 107.7° | 109.5° |
| C4' | O4' | C1' | 109.4° | 105.3° |
| O4' | C4' | H4' | 110.5° | 110.5° |
| C5' | S1 | C3 | 100.7° | 103.0° |
| S1 | C5' | H5'2 | 107.7° | 109.5° |
| S1 | C5' | H5'1 | 107.7° | 109.5° |
| S1 | C3 | C7 | 116.1° | 109.5° |
| S1 | C3 | H42 | 107.8° | 109.5° |
| S1 | C3 | H43 | 107.8° | 109.5° |
| C3 | C7 | C20 | 120.9° | 119.9° |
| C3 | C7 | C1 | 119.0° | 119.9° |
| C7 | C3 | H42 | 107.8° | 109.5° |
| C7 | C3 | H43 | 107.8° | 109.5° |
| C20 | C7 | C1 | 120.2° | 120.2° |
| C7 | C20 | C14 | 120.7° | 120.2° |
| C7 | C20 | H49 | 119.6° | 119.9° |
| C7 | C1 | C9 | 120.7° | 120.0° |
| C7 | C1 | H44 | 119.6° | 120.0° |
| C1 | C9 | C10 | 119.3° | 120.1° |
| C1 | C9 | C13 | 118.3° | 119.8° |
| C9 | C1 | H44 | 119.6° | 120.1° |
| C10 | C9 | C13 | 122.4° | 120.1° |
| C9 | C10 | O11 | 118.5° | 120.0° |
| C9 | C10 | O12 | 117.1° | 120.0° |
| C9 | C13 | C14 | 121.7° | 119.8° |
| C9 | C13 | H45 | 119.2° | 120.1° |
| O11 | C10 | O12 | 124.3° | 120.0° |
| C10 | O11 | H1 | 109.5° | 117.0° |
| C13 | C14 | N15 | 120.9° | 120.0° |
| C13 | C14 | C20 | 118.3° | 120.0° |
| C14 | C13 | H45 | 119.1° | 120.1° |
| N15 | C14 | C20 | 120.8° | 120.0° |
| C14 | N15 | C19 | 128.5° | 126.5° |
| C14 | N15 | C16 | 128.6° | 126.5° |
| C14 | C20 | H49 | 119.7° | 119.9° |
| C19 | N15 | C16 | 102.9° | 107.0° |
| N15 | C19 | N18 | 114.3° | 108.6° |
| N15 | C19 | H48 | 122.8° | 125.7° |
| N15 | C16 | C17 | 106.6° | 106.8° |
| N15 | C16 | H46 | 126.7° | 126.6° |
| C16 | C17 | N18 | 111.5° | 108.2° |
| C17 | C16 | H46 | 126.7° | 126.6° |
| C16 | C17 | H47 | 124.2° | 125.9° |
| C17 | N18 | C19 | 104.7° | 109.4° |
| N18 | C17 | H47 | 124.3° | 125.9° |
| N18 | C19 | H48 | 122.9° | 125.7° |
| O4' | C1' | N9 | 112.6° | 110.4° |
| O4' | C1' | C2' | 102.8° | 104.8° |
| O4' | C1' | H1' | 109.6° | 110.3° |
| N9 | C1' | C2' | 116.1° | 110.5° |
| C1' | N9 | C8 | 127.9° | 126.3° |
| C1' | N9 | C4 | 126.9° | 126.3° |
| N9 | C1' | H1' | 107.9° | 110.3° |
| C1' | C2' | O2' | 111.2° | 110.5° |
| C2' | C1' | H1' | 107.7° | 110.4° |
| C1' | C2' | H2' | 108.9° | 110.5° |
| C8 | N9 | C4 | 105.2° | 107.4° |
| N9 | C8 | N7 | 113.8° | 110.0° |
| N9 | C8 | H8 | 123.1° | 125.0° |
| N9 | C4 | N3 | 128.8° | 134.9° |
| N9 | C4 | C5 | 105.9° | 106.0° |
| N3 | C4 | C5 | 125.3° | 119.1° |
| C4 | N3 | C2 | 111.0° | 120.6° |
| C4 | C5 | C6 | 118.1° | 118.1° |
| C4 | C5 | N7 | 110.1° | 107.2° |
| N3 | C2 | N1 | 130.9° | 122.5° |
| N3 | C2 | H2 | 114.6° | 118.7° |
| C2 | N1 | C6 | 116.9° | 121.2° |
| N1 | C2 | H2 | 114.6° | 118.8° |
| N1 | C6 | C5 | 117.8° | 118.5° |
| N1 | C6 | N6 | 118.0° | 120.8° |
| C5 | C6 | N6 | 124.2° | 120.8° |
| C6 | C5 | N7 | 131.7° | 134.7° |
| C6 | N6 | HN61 | 109.5° | 120.0° |
| C6 | N6 | HN62 | 109.5° | 120.0° |
| C5 | N7 | C8 | 105.0° | 109.4° |
| N7 | C8 | H8 | 123.1° | 125.0° |
| O2' | C2' | H2' | 110.6° | 110.5° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| H5'2 | C5' | H5'1 | 109.5° | 109.5° |
| H42 | C3 | H43 | 109.5° | 109.5° |
| HN61 | N6 | HN62 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3' | C3' | C2' | C4' | 127.7° | 118.7° |
| O3' | C3' | C2' | H3' | 119.3° | 122.7° |
| O3' | C3' | C4' | H3' | 120.2° | 122.7° |
| O3' | C3' | C4' | C5' | 112.9° | 98.6° |
| O3' | C3' | C4' | O4' | 128.0° | 142.6° |
| O3' | C3' | C2' | C1' | 106.1° | 118.7° |
| O3' | C3' | C2' | O2' | 14.0° | 0.0° |
| O3' | C3' | C4' | H4' | 9.8° | 23.7° |
| O3' | C3' | C2' | H2' | 139.0° | 122.7° |
| C2' | C3' | C4' | H3' | 113.1° | 118.7° |
| C2' | C3' | C4' | C5' | 120.3° | 142.8° |
| C2' | C3' | C4' | O4' | 1.2° | 24.0° |
| C3' | C2' | C1' | O4' | 37.7° | 24.0° |
| C3' | C2' | C1' | N9 | 161.1° | 142.9° |
| C3' | C2' | C1' | O2' | 122.9° | 118.7° |
| C3' | C2' | C1' | H2' | 114.9° | 118.7° |
| C3' | C2' | O2' | H2' | 124.1° | 122.7° |
| C3' | C2' | C1' | H1' | 78.0° | 94.8° |
| C2' | C3' | C4' | H4' | 117.0° | 95.0° |
| C2' | C3' | O3' | HO3' | 180.0° | 61.5° |
| C3' | C2' | O2' | HO2' | 180.0° | 61.4° |
| C3' | C4' | C5' | O4' | 116.6° | 115.3° |
| C3' | C4' | C5' | H4' | 122.8° | 122.2° |
| C3' | C4' | O4' | H4' | 117.1° | 118.8° |
| C3' | C4' | C5' | S1 | 56.3° | 175.0° |
| C3' | C4' | O4' | C1' | 27.1° | 40.5° |
| C4' | C3' | C2' | C1' | 21.6° | 0.0° |
| C4' | C3' | C2' | O2' | 141.8° | 118.6° |
| C4' | C3' | C2' | H2' | 93.3° | 118.7° |
| C3' | C4' | C5' | H5'2 | 177.3° | 55.0° |
| C3' | C4' | C5' | H5'1 | 64.7° | 65.0° |
| C4' | C3' | O3' | HO3' | 57.8° | 176.1° |
| C5' | C4' | O4' | H4' | 119.7° | 122.4° |
| C4' | C5' | S1 | H5'2 | 121.0° | 120.0° |
| C4' | C5' | S1 | H5'1 | 121.0° | 120.0° |
| C4' | C5' | S1 | C3 | 85.0° | 180.0° |
| C5' | C4' | O4' | C1' | 150.2° | 159.3° |
| C5' | C4' | C3' | H3' | 7.2° | 24.1° |
| C4' | C5' | H5'2 | H5'1 | 116.9° | 120.0° |
| O4' | C4' | C5' | S1 | 60.3° | 69.6° |
| C4' | O4' | C1' | N9 | 167.1° | 159.5° |
| C4' | O4' | C1' | C2' | 41.5° | 40.5° |
| O4' | C4' | C3' | H3' | 111.9° | 94.7° |
| C4' | O4' | C1' | H1' | 72.8° | 78.3° |
| O4' | C4' | C5' | H5'2 | 60.7° | 170.4° |
| O4' | C4' | C5' | H5'1 | 178.7° | 50.4° |
| C5' | S1 | C3 | C7 | 156.9° | 180.0° |
| S1 | C5' | C4' | H4' | 179.0° | 52.8° |
| S1 | C5' | H5'2 | H5'1 | 116.9° | 120.0° |
| C5' | S1 | C3 | H42 | 35.9° | 60.0° |
| C5' | S1 | C3 | H43 | 82.1° | 60.0° |
| S1 | C3 | C7 | H42 | 121.0° | 120.0° |
| S1 | C3 | C7 | H43 | 121.0° | 120.0° |
| S1 | C3 | C7 | C20 | 128.5° | 90.0° |
| S1 | C3 | C7 | C1 | 52.2° | 90.0° |
| C3 | S1 | C5' | H5'2 | 154.0° | 60.0° |
| C3 | S1 | C5' | H5'1 | 35.9° | 60.0° |
| S1 | C3 | H42 | H43 | 117.0° | 120.0° |
| C3 | C7 | C20 | C1 | 179.3° | 180.0° |
| C3 | C7 | C1 | C9 | 179.7° | 180.0° |
| C3 | C7 | C20 | C14 | 179.6° | 180.0° |
| C3 | C7 | C20 | H49 | 0.4° | 0.0° |
| C7 | C3 | H42 | H43 | 117.0° | 120.0° |
| C3 | C7 | C1 | H44 | 0.3° | 0.1° |
| C20 | C7 | C1 | C9 | 0.4° | 0.0° |
| C7 | C20 | C14 | C13 | 0.1° | 0.0° |
| C7 | C20 | C14 | N15 | 179.7° | 180.0° |
| C7 | C20 | C14 | H49 | 180.0° | 180.0° |
| C20 | C7 | C3 | H42 | 110.5° | 150.0° |
| C20 | C7 | C3 | H43 | 7.5° | 30.0° |
| C20 | C7 | C1 | H44 | 179.6° | 180.0° |
| C7 | C1 | C9 | H44 | 180.0° | 179.9° |
| C7 | C1 | C9 | C10 | 179.8° | 179.7° |
| C7 | C1 | C9 | C13 | 0.3° | 0.0° |
| C1 | C7 | C20 | C14 | 0.3° | 0.0° |
| C1 | C7 | C20 | H49 | 179.7° | 180.0° |
| C1 | C7 | C3 | H42 | 68.7° | 30.0° |
| C1 | C7 | C3 | H43 | 173.2° | 150.0° |
| C1 | C9 | C10 | C13 | 179.9° | 179.8° |
| C1 | C9 | C10 | O11 | 162.6° | 180.0° |
| C1 | C9 | C10 | O12 | 16.0° | 0.2° |
| C1 | C9 | C13 | C14 | 0.1° | 0.0° |
| C1 | C9 | C13 | H45 | 179.9° | 179.8° |
| C9 | C10 | O11 | O12 | 178.5° | 179.7° |
| C10 | C9 | C13 | C14 | 180.0° | 179.7° |
| C10 | C9 | C13 | H45 | 0.0° | 0.1° |
| C10 | C9 | C1 | H44 | 0.2° | 0.2° |
| C9 | C10 | O11 | H1 | 178.5° | 179.7° |
| C13 | C9 | C10 | O11 | 17.5° | 0.3° |
| C13 | C9 | C10 | O12 | 163.9° | 180.0° |
| C9 | C13 | C14 | H45 | 180.0° | 179.8° |
| C9 | C13 | C14 | N15 | 179.9° | 180.0° |
| C9 | C13 | C14 | C20 | 0.0° | 0.0° |
| C13 | C9 | C1 | H44 | 179.7° | 180.0° |
| O12 | C10 | O11 | H1 | 0.0° | 0.0° |
| C13 | C14 | N15 | C20 | 179.8° | 180.0° |
| C13 | C14 | N15 | C19 | 30.3° | 180.0° |
| C13 | C14 | N15 | C16 | 149.3° | 0.2° |
| C13 | C14 | C20 | H49 | 179.9° | 180.0° |
| C14 | N15 | C19 | C16 | 179.7° | 179.8° |
| C14 | N15 | C16 | C17 | 179.8° | 179.7° |
| C14 | N15 | C19 | N18 | 179.8° | 180.0° |
| N15 | C14 | C13 | H45 | 0.1° | 0.2° |
| C14 | N15 | C16 | H46 | 0.2° | 0.1° |
| C14 | N15 | C19 | H48 | 0.2° | 0.1° |
| N15 | C14 | C20 | H49 | 0.3° | 0.0° |
| C20 | C14 | N15 | C19 | 149.8° | 0.0° |
| C20 | C14 | N15 | C16 | 30.5° | 179.8° |
| C20 | C14 | C13 | H45 | 180.0° | 179.8° |
| C19 | N15 | C16 | C17 | 0.1° | 0.1° |
| N15 | C19 | N18 | C17 | 0.1° | 0.4° |
| N15 | C19 | N18 | H48 | 180.0° | 179.9° |
| C19 | N15 | C16 | H46 | 179.9° | 179.7° |
| N15 | C16 | C17 | H46 | 180.0° | 179.6° |
| N15 | C16 | C17 | N18 | 0.0° | 0.3° |
| C16 | N15 | C19 | N18 | 0.1° | 0.2° |
| N15 | C16 | C17 | H47 | 179.9° | 179.7° |
| C16 | N15 | C19 | H48 | 179.9° | 179.7° |
| C16 | C17 | N18 | H47 | 180.0° | 179.9° |
| C16 | C17 | N18 | C19 | 0.0° | 0.5° |
| N18 | C17 | C16 | H46 | 180.0° | 180.0° |
| C17 | N18 | C19 | H48 | 179.9° | 179.5° |
| C19 | N18 | C17 | H47 | 180.0° | 179.6° |
| O4' | C1' | N9 | C2' | 118.1° | 115.4° |
| O4' | C1' | N9 | H1' | 121.0° | 122.2° |
| O4' | C1' | C2' | H1' | 115.7° | 118.8° |
| O4' | C1' | N9 | C8 | 56.0° | 23.5° |
| O4' | C1' | N9 | C4 | 126.8° | 156.7° |
| O4' | C1' | C2' | O2' | 160.6° | 142.6° |
| C1' | O4' | C4' | H4' | 90.0° | 78.3° |
| O4' | C1' | C2' | H2' | 77.2° | 94.7° |
| N9 | C1' | C2' | H1' | 121.0° | 122.3° |
| C1' | N9 | C8 | C4 | 177.7° | 179.8° |
| C1' | N9 | C4 | N3 | 2.1° | 0.2° |
| C1' | N9 | C4 | C5 | 178.3° | 179.9° |
| C1' | N9 | C8 | N7 | 178.5° | 179.9° |
| N9 | C1' | C2' | O2' | 76.0° | 98.5° |
| C1' | N9 | C8 | H8 | 1.5° | 0.0° |
| N9 | C1' | C2' | H2' | 46.1° | 24.2° |
| C2' | C1' | N9 | C8 | 62.1° | 91.9° |
| C2' | C1' | N9 | C4 | 115.1° | 87.9° |
| C1' | C2' | O2' | H2' | 121.2° | 122.7° |
| C1' | C2' | C3' | H3' | 134.5° | 118.7° |
| C1' | C2' | O2' | HO2' | 65.3° | 176.1° |
| C8 | N9 | C4 | N3 | 179.8° | 180.0° |
| C8 | N9 | C4 | C5 | 0.6° | 0.2° |
| N9 | C8 | N7 | C5 | 0.7° | 0.1° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C8 | N9 | C1' | H1' | 177.0° | 145.8° |
| N9 | C4 | N3 | C5 | 179.5° | 179.7° |
| N9 | C4 | N3 | C2 | 179.6° | 179.7° |
| N9 | C4 | C5 | C6 | 179.8° | 179.8° |
| N9 | C4 | C5 | N7 | 0.2° | 0.2° |
| C4 | N9 | C8 | N7 | 0.8° | 0.2° |
| C4 | N9 | C1' | H1' | 5.8° | 34.5° |
| C4 | N9 | C8 | H8 | 179.2° | 179.8° |
| C4 | N3 | C2 | N1 | 0.5° | 0.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| C4 | N3 | C2 | H2 | 179.5° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | N1 | 0.7° | 0.1° |
| C4 | C5 | C6 | N7 | 180.0° | 180.0° |
| C4 | C5 | C6 | N6 | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.3° | 0.0° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 1.1° | 0.1° |
| C2 | N1 | C6 | C5 | 1.1° | 0.1° |
| C2 | N1 | C6 | N6 | 179.8° | 180.0° |
| N1 | C6 | C5 | N6 | 179.1° | 179.9° |
| N1 | C6 | C5 | N7 | 179.3° | 179.9° |
| C6 | N1 | C2 | H2 | 178.9° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.0° | 179.9° |
| N1 | C6 | N6 | HN62 | 120.0° | 0.1° |
| C6 | C5 | N7 | C8 | 179.7° | 179.9° |
| C5 | C6 | N6 | HN61 | 179.1° | 0.0° |
| C5 | C6 | N6 | HN62 | 59.1° | 180.0° |
| N6 | C6 | C5 | N7 | 0.2° | 0.0° |
| C6 | N6 | HN61 | HN62 | 120.0° | 180.0° |
| C5 | N7 | C8 | H8 | 179.3° | 179.9° |
| O2' | C2' | C3' | H3' | 105.3° | 122.7° |
| O2' | C2' | C1' | H1' | 44.9° | 23.8° |
| H46 | C16 | C17 | H47 | 0.1° | 0.1° |
| H3' | C3' | C4' | H4' | 130.0° | 146.4° |
| H3' | C3' | C2' | H2' | 19.7° | 0.0° |
| H3' | C3' | O3' | HO3' | 61.5° | 61.2° |
| H1' | C1' | C2' | H2' | 167.1° | 146.5° |
| H4' | C4' | C5' | H5'2 | 60.0° | 67.2° |
| H4' | C4' | C5' | H5'1 | 58.1° | 172.8° |
| H2' | C2' | O2' | HO2' | 55.9° | 61.2° |
