A1H2A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1' | C2' | doub | 1.32Å | 1.35Å | Aromatic |
| N1' | C6' | sing | 1.33Å | 1.35Å | Aromatic |
| C2' | CM2 | sing | 1.51Å | 1.49Å | |
| C2' | N3' | sing | 1.32Å | 1.32Å | Aromatic |
| N3' | C4' | doub | 1.33Å | 1.35Å | Aromatic |
| C4' | N4' | sing | 1.38Å | 1.34Å | |
| C4' | C5' | sing | 1.40Å | 1.41Å | Aromatic |
| C5' | C6' | doub | 1.38Å | 1.38Å | Aromatic |
| C5' | C7' | sing | 1.51Å | 1.49Å | |
| C7' | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C2 | doub | 1.29Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.41Å | Aromatic |
| C2 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| S1 | C5 | sing | 1.76Å | 1.71Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | CM4 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| O7 | PA | sing | 1.61Å | 1.59Å | |
| PA | O1A | doub | 1.48Å | 1.49Å | |
| PA | O2A | sing | 1.61Å | 1.49Å | |
| PA | O3A | sing | 1.61Å | 1.60Å | |
| O3A | PB | sing | 1.61Å | 1.62Å | |
| PB | O1B | doub | 1.48Å | 1.52Å | |
| PB | O2B | sing | 1.61Å | 1.52Å | |
| PB | O3B | sing | 1.61Å | 1.51Å | |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C1 | C3 | sing | 1.51Å | 1.56Å | |
| C1 | C8 | sing | 1.53Å | 1.55Å | |
| C3 | O9 | doub | 1.21Å | 1.26Å | |
| C3 | O10 | sing | 1.34Å | 1.25Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7' | H7'1 | sing | 1.09Å | 1.10Å | |
| C7' | H7'2 | sing | 1.09Å | 1.10Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM4 | HM42 | sing | 1.09Å | 1.10Å | |
| CM4 | HM41 | sing | 1.09Å | 1.10Å | |
| CM4 | HM43 | sing | 1.09Å | 1.10Å | |
| N4' | HN42 | sing | 0.97Å | 1.00Å | |
| N4' | HN41 | sing | 0.97Å | 1.00Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| O2A | H2 | sing | 0.97Å | 0.95Å | |
| O2B | H3 | sing | 0.97Å | 0.95Å | |
| O3B | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | N1' | C6' | 117.2° | 121.1° |
| N1' | C2' | CM2 | 118.2° | 119.1° |
| N1' | C2' | N3' | 123.9° | 121.8° |
| N1' | C6' | C5' | 123.4° | 119.2° |
| N1' | C6' | H6' | 118.3° | 120.5° |
| CM2 | C2' | N3' | 117.9° | 119.1° |
| C2' | CM2 | HM21 | 109.5° | 109.4° |
| C2' | CM2 | HM23 | 109.5° | 109.4° |
| C2' | CM2 | HM22 | 109.4° | 109.5° |
| C2' | N3' | C4' | 119.0° | 120.7° |
| N3' | C4' | N4' | 116.1° | 120.6° |
| N3' | C4' | C5' | 121.3° | 118.9° |
| N4' | C4' | C5' | 122.6° | 120.5° |
| C4' | N4' | HN42 | 109.5° | 120.0° |
| C4' | N4' | HN41 | 109.4° | 120.0° |
| C4' | C5' | C6' | 115.2° | 118.4° |
| C4' | C5' | C7' | 124.0° | 120.8° |
| C6' | C5' | C7' | 120.7° | 120.8° |
| C5' | C6' | H6' | 118.3° | 120.4° |
| C5' | C7' | N3 | 116.4° | 109.5° |
| C5' | C7' | H7'1 | 107.7° | 109.5° |
| C5' | C7' | H7'2 | 107.7° | 109.5° |
| C7' | N3 | C2 | 125.1° | 121.4° |
| C7' | N3 | C4 | 120.9° | 121.4° |
| N3 | C7' | H7'1 | 107.7° | 109.5° |
| N3 | C7' | H7'2 | 107.7° | 109.4° |
| C2 | N3 | C4 | 114.0° | 117.1° |
| N3 | C2 | S1 | 108.1° | 110.2° |
| N3 | C2 | C1 | 129.2° | 124.9° |
| N3 | C4 | C5 | 113.4° | 114.5° |
| N3 | C4 | CM4 | 120.2° | 122.7° |
| S1 | C2 | C1 | 122.7° | 124.9° |
| C2 | S1 | C5 | 95.3° | 90.3° |
| C2 | C1 | O2 | 109.0° | 109.5° |
| C2 | C1 | C3 | 110.4° | 109.5° |
| C2 | C1 | C8 | 112.3° | 109.5° |
| S1 | C5 | C4 | 109.2° | 107.9° |
| S1 | C5 | C6 | 121.0° | 126.1° |
| C4 | C5 | C6 | 129.8° | 126.0° |
| C5 | C4 | CM4 | 126.3° | 122.8° |
| C5 | C6 | C7 | 113.9° | 109.5° |
| C5 | C6 | H61 | 108.4° | 109.5° |
| C5 | C6 | H62 | 108.4° | 109.4° |
| C4 | CM4 | HM42 | 109.5° | 109.5° |
| C4 | CM4 | HM41 | 109.5° | 109.5° |
| C4 | CM4 | HM43 | 109.5° | 109.5° |
| C6 | C7 | O7 | 108.8° | 109.5° |
| C6 | C7 | H72 | 109.6° | 109.5° |
| C6 | C7 | H71 | 109.6° | 109.5° |
| C7 | C6 | H61 | 108.4° | 109.4° |
| C7 | C6 | H62 | 108.3° | 109.4° |
| C7 | O7 | PA | 122.6° | 123.0° |
| O7 | C7 | H72 | 109.7° | 109.5° |
| O7 | C7 | H71 | 109.6° | 109.5° |
| O7 | PA | O1A | 106.4° | 109.5° |
| O7 | PA | O2A | 109.9° | 109.5° |
| O7 | PA | O3A | 102.9° | 109.4° |
| O1A | PA | O2A | 118.4° | 109.5° |
| O1A | PA | O3A | 110.2° | 109.5° |
| O2A | PA | O3A | 108.0° | 109.5° |
| PA | O2A | H2 | 109.5° | 114.0° |
| PA | O3A | PB | 132.8° | 134.0° |
| O3A | PB | O1B | 105.7° | 109.5° |
| O3A | PB | O2B | 107.9° | 109.5° |
| O3A | PB | O3B | 105.1° | 109.5° |
| O1B | PB | O2B | 112.5° | 109.5° |
| O1B | PB | O3B | 112.4° | 109.4° |
| O2B | PB | O3B | 112.6° | 109.5° |
| PB | O2B | H3 | 109.5° | 114.0° |
| PB | O3B | H4 | 109.5° | 114.0° |
| O2 | C1 | C3 | 108.6° | 109.4° |
| O2 | C1 | C8 | 104.6° | 109.5° |
| C1 | O2 | HO2 | 109.5° | 113.9° |
| C3 | C1 | C8 | 111.7° | 109.5° |
| C1 | C3 | O9 | 117.0° | 120.0° |
| C1 | C3 | O10 | 118.9° | 120.0° |
| C1 | C8 | C9 | 115.6° | 109.5° |
| C1 | C8 | H8 | 107.9° | 109.4° |
| C1 | C8 | H81 | 107.9° | 109.5° |
| O9 | C3 | O10 | 124.2° | 120.0° |
| C3 | O10 | H1 | 109.5° | 117.0° |
| C8 | C9 | H92 | 109.5° | 109.5° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C9 | C8 | H8 | 107.9° | 109.5° |
| C9 | C8 | H81 | 107.9° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.4° |
| H92 | C9 | H9 | 109.5° | 109.5° |
| H91 | C9 | H9 | 109.4° | 109.5° |
| H8 | C8 | H81 | 109.5° | 109.5° |
| H72 | C7 | H71 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H7'1 | C7' | H7'2 | 109.5° | 109.5° |
| HM21 | CM2 | HM23 | 109.5° | 109.5° |
| HM21 | CM2 | HM22 | 109.5° | 109.5° |
| HM23 | CM2 | HM22 | 109.5° | 109.5° |
| HM42 | CM4 | HM41 | 109.4° | 109.4° |
| HM42 | CM4 | HM43 | 109.5° | 109.5° |
| HM41 | CM4 | HM43 | 109.5° | 109.4° |
| HN42 | N4' | HN41 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2' | CM2 | N3' | 180.0° | 179.7° |
| N1' | C2' | N3' | C4' | 0.1° | 0.3° |
| C2' | N1' | C6' | C5' | 0.3° | 0.0° |
| C2' | N1' | C6' | H6' | 179.8° | 179.7° |
| N1' | C2' | CM2 | HM21 | 0.0° | 89.7° |
| N1' | C2' | CM2 | HM23 | 120.0° | 30.3° |
| N1' | C2' | CM2 | HM22 | 120.0° | 150.3° |
| C6' | N1' | C2' | CM2 | 180.0° | 180.0° |
| C6' | N1' | C2' | N3' | 0.0° | 0.3° |
| N1' | C6' | C5' | C4' | 0.4° | 0.3° |
| N1' | C6' | C5' | H6' | 180.0° | 179.7° |
| N1' | C6' | C5' | C7' | 179.9° | 180.0° |
| CM2 | C2' | N3' | C4' | 179.9° | 180.0° |
| C2' | CM2 | HM21 | HM23 | 120.0° | 119.9° |
| C2' | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| C2' | CM2 | HM23 | HM22 | 120.0° | 120.0° |
| C2' | N3' | C4' | N4' | 179.9° | 180.0° |
| C2' | N3' | C4' | C5' | 0.1° | 0.1° |
| N3' | C2' | CM2 | HM21 | 180.0° | 90.0° |
| N3' | C2' | CM2 | HM23 | 60.0° | 150.0° |
| N3' | C2' | CM2 | HM22 | 60.0° | 30.0° |
| N3' | C4' | N4' | C5' | 179.9° | 179.9° |
| N3' | C4' | C5' | C6' | 0.3° | 0.3° |
| N3' | C4' | C5' | C7' | 179.7° | 180.0° |
| N3' | C4' | N4' | HN42 | 0.0° | 151.4° |
| N3' | C4' | N4' | HN41 | 120.0° | 28.7° |
| N4' | C4' | C5' | C6' | 179.8° | 179.8° |
| N4' | C4' | C5' | C7' | 0.4° | 0.1° |
| C4' | N4' | HN42 | HN41 | 120.0° | 180.0° |
| C4' | C5' | C6' | C7' | 179.5° | 179.7° |
| C4' | C5' | C7' | N3 | 54.1° | 88.9° |
| C4' | C5' | C6' | H6' | 179.6° | 180.0° |
| C4' | C5' | C7' | H7'1 | 66.9° | 31.1° |
| C4' | C5' | C7' | H7'2 | 175.1° | 151.1° |
| C5' | C4' | N4' | HN42 | 179.8° | 28.7° |
| C5' | C4' | N4' | HN41 | 60.1° | 151.3° |
| C6' | C5' | C7' | N3 | 126.5° | 91.4° |
| C6' | C5' | C7' | H7'1 | 112.5° | 148.6° |
| C6' | C5' | C7' | H7'2 | 5.5° | 28.6° |
| C5' | C7' | N3 | H7'1 | 121.0° | 120.0° |
| C5' | C7' | N3 | H7'2 | 121.0° | 120.0° |
| C5' | C7' | N3 | C2 | 97.2° | 82.6° |
| C5' | C7' | N3 | C4 | 83.3° | 97.1° |
| C7' | C5' | C6' | H6' | 0.1° | 0.3° |
| C5' | C7' | H7'1 | H7'2 | 116.8° | 120.0° |
| C7' | N3 | C2 | C4 | 179.6° | 179.7° |
| C7' | N3 | C2 | S1 | 179.5° | 179.7° |
| C7' | N3 | C2 | C1 | 0.8° | 0.3° |
| C7' | N3 | C4 | C5 | 179.8° | 179.7° |
| C7' | N3 | C4 | CM4 | 0.1° | 0.2° |
| N3 | C7' | H7'1 | H7'2 | 116.9° | 119.9° |
| N3 | C2 | S1 | C1 | 178.8° | 180.0° |
| N3 | C2 | S1 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | CM4 | 179.8° | 180.0° |
| N3 | C2 | C1 | O2 | 19.2° | 75.0° |
| N3 | C2 | C1 | C3 | 100.0° | 45.0° |
| N3 | C2 | C1 | C8 | 134.6° | 165.0° |
| C2 | N3 | C7' | H7'1 | 23.8° | 157.4° |
| C2 | N3 | C7' | H7'2 | 141.8° | 37.4° |
| C4 | N3 | C2 | S1 | 0.1° | 0.0° |
| C4 | N3 | C2 | C1 | 178.8° | 180.0° |
| N3 | C4 | C5 | S1 | 0.3° | 0.0° |
| N3 | C4 | C5 | CM4 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | N3 | C7' | H7'1 | 155.8° | 22.9° |
| C4 | N3 | C7' | H7'2 | 37.7° | 142.8° |
| N3 | C4 | CM4 | HM42 | 90.1° | 86.2° |
| N3 | C4 | CM4 | HM41 | 150.0° | 153.8° |
| N3 | C4 | CM4 | HM43 | 30.0° | 33.9° |
| C2 | S1 | C5 | C4 | 0.3° | 0.0° |
| C2 | S1 | C5 | C6 | 179.6° | 180.0° |
| S1 | C2 | C1 | O2 | 162.3° | 105.0° |
| S1 | C2 | C1 | C3 | 78.5° | 135.1° |
| S1 | C2 | C1 | C8 | 46.9° | 15.1° |
| C1 | C2 | S1 | C5 | 179.0° | 180.0° |
| C2 | C1 | O2 | C3 | 120.3° | 120.0° |
| C2 | C1 | O2 | C8 | 120.3° | 120.1° |
| C2 | C1 | C3 | C8 | 125.7° | 120.0° |
| C2 | C1 | C3 | O9 | 62.0° | 120.0° |
| C2 | C1 | C3 | O10 | 117.3° | 60.0° |
| C2 | C1 | C8 | C9 | 69.3° | 175.0° |
| C2 | C1 | O2 | HO2 | 97.2° | 60.1° |
| C2 | C1 | C8 | H8 | 51.6° | 65.0° |
| C2 | C1 | C8 | H81 | 169.9° | 54.9° |
| S1 | C5 | C4 | C6 | 179.1° | 179.9° |
| S1 | C5 | C4 | CM4 | 179.6° | 180.0° |
| S1 | C5 | C6 | C7 | 141.2° | 89.9° |
| S1 | C5 | C6 | H61 | 20.5° | 150.1° |
| S1 | C5 | C6 | H62 | 98.2° | 30.0° |
| C4 | C5 | C6 | C7 | 39.8° | 90.0° |
| C4 | C5 | C6 | H61 | 160.4° | 30.0° |
| C4 | C5 | C6 | H62 | 80.9° | 150.1° |
| C5 | C4 | CM4 | HM42 | 90.0° | 93.8° |
| C5 | C4 | CM4 | HM41 | 29.9° | 26.2° |
| C5 | C4 | CM4 | HM43 | 150.0° | 146.1° |
| C6 | C5 | C4 | CM4 | 0.5° | 0.0° |
| C5 | C6 | C7 | H61 | 120.7° | 120.0° |
| C5 | C6 | C7 | H62 | 120.7° | 119.9° |
| C5 | C6 | C7 | O7 | 98.5° | 180.0° |
| C5 | C6 | C7 | H72 | 141.6° | 60.0° |
| C5 | C6 | C7 | H71 | 21.4° | 59.9° |
| C5 | C6 | H61 | H62 | 118.0° | 120.0° |
| C4 | CM4 | HM42 | HM41 | 120.0° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 120.0° | 120.1° |
| C4 | CM4 | HM41 | HM43 | 120.0° | 120.0° |
| C6 | C7 | O7 | H72 | 119.9° | 120.0° |
| C6 | C7 | O7 | H71 | 119.9° | 120.1° |
| C6 | C7 | O7 | PA | 94.2° | 180.0° |
| C6 | C7 | H72 | H71 | 120.3° | 120.0° |
| C7 | C6 | H61 | H62 | 117.9° | 120.0° |
| C7 | O7 | PA | O1A | 172.3° | 55.0° |
| C7 | O7 | PA | O2A | 58.3° | 65.1° |
| C7 | O7 | PA | O3A | 56.5° | 175.0° |
| O7 | C7 | H72 | H71 | 120.3° | 120.0° |
| O7 | C7 | C6 | H61 | 22.2° | 60.0° |
| O7 | C7 | C6 | H62 | 140.8° | 60.0° |
| O7 | PA | O1A | O2A | 124.2° | 120.0° |
| O7 | PA | O1A | O3A | 110.9° | 120.0° |
| O7 | PA | O2A | O3A | 111.5° | 120.0° |
| O7 | PA | O3A | PB | 171.3° | 160.1° |
| PA | O7 | C7 | H72 | 25.7° | 60.0° |
| PA | O7 | C7 | H71 | 145.9° | 59.9° |
| O7 | PA | O2A | H2 | 122.5° | 59.9° |
| O1A | PA | O2A | O3A | 126.0° | 120.0° |
| O1A | PA | O3A | PB | 75.6° | 40.0° |
| O1A | PA | O2A | H2 | 0.0° | 180.0° |
| O2A | PA | O3A | PB | 55.1° | 80.0° |
| PA | O3A | PB | O1B | 56.9° | 45.0° |
| PA | O3A | PB | O2B | 63.6° | 165.0° |
| PA | O3A | PB | O3B | 176.0° | 74.9° |
| O3A | PA | O2A | H2 | 126.0° | 60.0° |
| O3A | PB | O1B | O2B | 117.5° | 120.0° |
| O3A | PB | O1B | O3B | 114.1° | 120.0° |
| O3A | PB | O2B | O3B | 115.5° | 120.1° |
| O3A | PB | O2B | H3 | 116.2° | 180.0° |
| O3A | PB | O3B | H4 | 114.5° | 60.0° |
| O1B | PB | O2B | O3B | 128.3° | 119.9° |
| O1B | PB | O2B | H3 | 0.0° | 60.0° |
| O1B | PB | O3B | H4 | 0.0° | 180.0° |
| O2B | PB | O3B | H4 | 128.4° | 60.1° |
| O3B | PB | O2B | H3 | 128.3° | 60.0° |
| O2 | C1 | C3 | C8 | 114.8° | 120.0° |
| O2 | C1 | C3 | O9 | 57.5° | 0.0° |
| O2 | C1 | C3 | O10 | 123.2° | 180.0° |
| O2 | C1 | C8 | C9 | 172.6° | 65.0° |
| O2 | C1 | C8 | H8 | 66.5° | 55.0° |
| O2 | C1 | C8 | H81 | 51.8° | 175.0° |
| C1 | C3 | O9 | O10 | 179.3° | 180.0° |
| C3 | C1 | C8 | C9 | 55.4° | 55.0° |
| C3 | C1 | O2 | HO2 | 23.1° | 180.0° |
| C3 | C1 | C8 | H8 | 176.3° | 175.0° |
| C3 | C1 | C8 | H81 | 65.5° | 65.1° |
| C1 | C3 | O10 | H1 | 179.2° | 180.0° |
| C8 | C1 | C3 | O9 | 172.3° | 120.0° |
| C8 | C1 | C3 | O10 | 8.4° | 60.0° |
| C1 | C8 | C9 | H8 | 120.9° | 119.9° |
| C1 | C8 | C9 | H81 | 120.9° | 120.1° |
| C8 | C1 | O2 | HO2 | 142.5° | 60.0° |
| C1 | C8 | C9 | H92 | 180.0° | 59.9° |
| C1 | C8 | C9 | H91 | 60.0° | 60.0° |
| C1 | C8 | C9 | H9 | 60.0° | 180.0° |
| C1 | C8 | H8 | H81 | 117.2° | 120.0° |
| O9 | C3 | O10 | H1 | 0.0° | 0.0° |
| C8 | C9 | H92 | H91 | 120.0° | 120.0° |
| C8 | C9 | H92 | H9 | 120.0° | 120.0° |
| C8 | C9 | H91 | H9 | 120.0° | 120.0° |
| C9 | C8 | H8 | H81 | 117.2° | 120.0° |
| H92 | C9 | H91 | H9 | 120.0° | 120.0° |
| H92 | C9 | C8 | H8 | 59.1° | 60.0° |
| H92 | C9 | C8 | H81 | 59.1° | 180.0° |
| H91 | C9 | C8 | H8 | 179.2° | 179.9° |
| H91 | C9 | C8 | H81 | 60.9° | 60.0° |
| H9 | C9 | C8 | H8 | 60.9° | 60.0° |
| H9 | C9 | C8 | H81 | 179.1° | 60.0° |
| H72 | C7 | C6 | H61 | 97.8° | 60.0° |
| H72 | C7 | C6 | H62 | 20.9° | 180.0° |
| H71 | C7 | C6 | H61 | 142.1° | 180.0° |
| H71 | C7 | C6 | H62 | 99.3° | 60.0° |
| HM21 | CM2 | HM23 | HM22 | 120.0° | 120.1° |
| HM42 | CM4 | HM41 | HM43 | 120.0° | 120.0° |
