A1AEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1' | C2' | doub | 1.32Å | 1.34Å | Aromatic |
| C6' | N1' | sing | 1.33Å | 1.33Å | Aromatic |
| CM2 | C2' | sing | 1.51Å | 1.48Å | |
| C2' | N3' | sing | 1.32Å | 1.34Å | Aromatic |
| N3' | C4' | doub | 1.33Å | 1.34Å | Aromatic |
| N4' | C4' | sing | 1.39Å | 1.34Å | |
| C4' | C5' | sing | 1.40Å | 1.39Å | Aromatic |
| C5' | C6' | doub | 1.38Å | 1.38Å | Aromatic |
| C5' | C7' | sing | 1.51Å | 1.52Å | |
| C7' | N3 | sing | 1.47Å | 1.46Å | |
| C2 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| S1 | C2 | sing | 1.71Å | 1.73Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.48Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| CM4 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | O7 | sing | 1.43Å | 1.41Å | |
| O7 | PA | sing | 1.61Å | 1.60Å | |
| O1A | PA | doub | 1.48Å | 1.49Å | |
| PA | O2A | sing | 1.61Å | 1.49Å | |
| O3A | PA | sing | 1.61Å | 1.61Å | |
| PB | O3A | sing | 1.61Å | 1.61Å | |
| O1B | PB | doub | 1.48Å | 1.50Å | |
| O2B | PB | sing | 1.61Å | 1.49Å | |
| O3B | PB | sing | 1.61Å | 1.49Å | |
| C27 | C2 | sing | 1.51Å | 1.75Å | |
| O28 | C27 | sing | 1.43Å | 1.42Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | 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 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7' | H7'1 | sing | 1.09Å | 1.10Å | |
| C7' | H7'2 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | H1 | sing | 1.09Å | 1.10Å | |
| CM4 | HM43 | sing | 1.09Å | 1.10Å | |
| CM4 | HM41 | sing | 1.09Å | 1.10Å | |
| CM4 | HM42 | sing | 1.09Å | 1.10Å | |
| N4' | H2 | sing | 0.97Å | 1.00Å | |
| N4' | HN4' | sing | 0.97Å | 1.00Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| O2A | H3 | sing | 0.97Å | 0.95Å | |
| O2B | H4 | sing | 0.97Å | 0.95Å | |
| O3B | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | N1' | C6' | 120.8° | 121.0° |
| N1' | C2' | CM2 | 120.2° | 119.1° |
| N1' | C2' | N3' | 120.3° | 121.8° |
| N1' | C6' | C5' | 120.4° | 119.2° |
| N1' | C6' | H6' | 119.8° | 120.4° |
| CM2 | C2' | N3' | 119.4° | 119.1° |
| C2' | CM2 | HM22 | 109.5° | 109.4° |
| C2' | CM2 | HM21 | 109.5° | 109.4° |
| C2' | CM2 | H1 | 109.5° | 109.5° |
| C2' | N3' | C4' | 121.1° | 120.7° |
| N3' | C4' | N4' | 118.0° | 120.5° |
| N3' | C4' | C5' | 119.4° | 118.9° |
| N4' | C4' | C5' | 122.6° | 120.6° |
| C4' | N4' | H2 | 109.5° | 120.0° |
| C4' | N4' | HN4' | 109.5° | 120.0° |
| C4' | C5' | C6' | 118.0° | 118.3° |
| C4' | C5' | C7' | 122.9° | 120.8° |
| C6' | C5' | C7' | 119.1° | 120.8° |
| C5' | C6' | H6' | 119.8° | 120.4° |
| C5' | C7' | N3 | 109.9° | 109.5° |
| C5' | C7' | H7'1 | 109.4° | 109.5° |
| C5' | C7' | H7'2 | 109.4° | 109.5° |
| C7' | N3 | C2 | 124.0° | 121.5° |
| C7' | N3 | C4 | 122.4° | 121.3° |
| N3 | C7' | H7'1 | 109.4° | 109.4° |
| N3 | C7' | H7'2 | 109.3° | 109.5° |
| C2 | N3 | C4 | 113.7° | 117.1° |
| N3 | C2 | S1 | 113.0° | 110.2° |
| N3 | C2 | C27 | 136.2° | 124.8° |
| N3 | C4 | C5 | 113.2° | 114.4° |
| N3 | C4 | CM4 | 125.1° | 122.8° |
| C2 | S1 | C5 | 92.2° | 90.3° |
| S1 | C2 | C27 | 110.3° | 125.0° |
| S1 | C5 | C4 | 107.9° | 107.9° |
| S1 | C5 | C6 | 118.7° | 126.0° |
| C4 | C5 | C6 | 133.4° | 126.0° |
| C5 | C4 | CM4 | 121.8° | 122.8° |
| C5 | C6 | C7 | 109.8° | 109.5° |
| C5 | C6 | H61 | 109.4° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.4° |
| C4 | CM4 | HM43 | 109.5° | 109.5° |
| C4 | CM4 | HM41 | 109.5° | 109.4° |
| C4 | CM4 | HM42 | 109.5° | 109.5° |
| C6 | C7 | O7 | 109.0° | 109.5° |
| C7 | C6 | H61 | 109.4° | 109.5° |
| C7 | C6 | H62 | 109.4° | 109.4° |
| C6 | C7 | H72 | 109.6° | 109.4° |
| C6 | C7 | H71 | 109.6° | 109.5° |
| C7 | O7 | PA | 119.3° | 123.0° |
| O7 | C7 | H72 | 109.6° | 109.5° |
| O7 | C7 | H71 | 109.6° | 109.5° |
| O7 | PA | O1A | 109.7° | 109.5° |
| O7 | PA | O2A | 108.2° | 109.5° |
| O7 | PA | O3A | 107.1° | 109.5° |
| O1A | PA | O2A | 111.3° | 109.5° |
| O1A | PA | O3A | 106.5° | 109.5° |
| O2A | PA | O3A | 113.9° | 109.5° |
| PA | O2A | H3 | 109.5° | 114.0° |
| PA | O3A | PB | 124.4° | 134.0° |
| O3A | PB | O1B | 107.0° | 109.5° |
| O3A | PB | O2B | 110.1° | 109.5° |
| O3A | PB | O3B | 108.0° | 109.4° |
| O1B | PB | O2B | 112.8° | 109.5° |
| O1B | PB | O3B | 109.7° | 109.5° |
| O2B | PB | O3B | 109.1° | 109.5° |
| PB | O2B | H4 | 109.5° | 114.1° |
| PB | O3B | H5 | 109.5° | 114.0° |
| C2 | C27 | O28 | 117.1° | 109.5° |
| C2 | C27 | H272 | 107.5° | 109.4° |
| C2 | C27 | H271 | 107.5° | 109.5° |
| O28 | C27 | H272 | 107.5° | 109.5° |
| O28 | C27 | H271 | 107.6° | 109.5° |
| C27 | O28 | HO28 | 109.5° | 114.0° |
| H272 | C27 | H271 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H72 | C7 | H71 | 109.5° | 109.5° |
| H7'1 | C7' | H7'2 | 109.5° | 109.5° |
| HM22 | CM2 | HM21 | 109.5° | 109.5° |
| HM22 | CM2 | H1 | 109.5° | 109.5° |
| HM21 | CM2 | H1 | 109.4° | 109.5° |
| HM43 | CM4 | HM41 | 109.4° | 109.5° |
| HM43 | CM4 | HM42 | 109.5° | 109.4° |
| HM41 | CM4 | HM42 | 109.5° | 109.5° |
| H2 | N4' | HN4' | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2' | CM2 | N3' | 179.3° | 179.7° |
| N1' | C2' | N3' | C4' | 0.6° | 0.3° |
| C2' | N1' | C6' | C5' | 0.3° | 0.5° |
| C2' | N1' | C6' | H6' | 179.7° | 179.8° |
| N1' | C2' | CM2 | HM22 | 0.0° | 89.7° |
| N1' | C2' | CM2 | HM21 | 120.0° | 30.3° |
| N1' | C2' | CM2 | H1 | 120.0° | 150.3° |
| C6' | N1' | C2' | CM2 | 179.4° | 179.8° |
| C6' | N1' | C2' | N3' | 0.1° | 0.1° |
| N1' | C6' | C5' | C4' | 0.3° | 0.8° |
| N1' | C6' | C5' | H6' | 180.0° | 179.3° |
| N1' | C6' | C5' | C7' | 179.6° | 179.8° |
| CM2 | C2' | N3' | C4' | 179.8° | 180.0° |
| C2' | CM2 | HM22 | HM21 | 120.0° | 119.9° |
| C2' | CM2 | HM22 | H1 | 120.0° | 120.0° |
| C2' | CM2 | HM21 | H1 | 120.0° | 120.0° |
| C2' | N3' | C4' | N4' | 179.0° | 179.4° |
| C2' | N3' | C4' | C5' | 0.6° | 0.0° |
| N3' | C2' | CM2 | HM22 | 179.3° | 90.0° |
| N3' | C2' | CM2 | HM21 | 60.7° | 150.0° |
| N3' | C2' | CM2 | H1 | 59.3° | 30.0° |
| N3' | C4' | N4' | C5' | 179.5° | 179.4° |
| N3' | C4' | C5' | C6' | 0.2° | 0.5° |
| N3' | C4' | C5' | C7' | 179.9° | 180.0° |
| N3' | C4' | N4' | H2 | 0.0° | 175.5° |
| N3' | C4' | N4' | HN4' | 120.0° | 4.6° |
| N4' | C4' | C5' | C6' | 179.4° | 180.0° |
| N4' | C4' | C5' | C7' | 0.6° | 0.6° |
| C4' | N4' | H2 | HN4' | 120.0° | 180.0° |
| C4' | C5' | C6' | C7' | 179.9° | 179.5° |
| C4' | C5' | C7' | N3 | 64.8° | 173.4° |
| C4' | C5' | C6' | H6' | 179.7° | 180.0° |
| C4' | C5' | C7' | H7'1 | 55.3° | 53.5° |
| C4' | C5' | C7' | H7'2 | 175.2° | 66.6° |
| C5' | C4' | N4' | H2 | 179.5° | 5.1° |
| C5' | C4' | N4' | HN4' | 59.5° | 174.9° |
| C6' | C5' | C7' | N3 | 115.3° | 6.0° |
| C6' | C5' | C7' | H7'1 | 124.6° | 126.0° |
| C6' | C5' | C7' | H7'2 | 4.7° | 114.0° |
| C5' | C7' | N3 | H7'1 | 120.1° | 120.0° |
| C5' | C7' | N3 | H7'2 | 120.1° | 120.0° |
| C5' | C7' | N3 | C2 | 104.0° | 87.6° |
| C5' | C7' | N3 | C4 | 75.2° | 92.4° |
| C7' | C5' | C6' | H6' | 0.4° | 0.5° |
| C5' | C7' | H7'1 | H7'2 | 119.8° | 120.0° |
| C7' | N3 | C2 | C4 | 179.2° | 180.0° |
| C7' | N3 | C2 | S1 | 178.7° | 179.7° |
| C7' | N3 | C4 | C5 | 179.5° | 179.6° |
| C7' | N3 | C4 | CM4 | 1.0° | 0.1° |
| C7' | N3 | C2 | C27 | 8.0° | 0.0° |
| N3 | C7' | H7'1 | H7'2 | 119.8° | 120.0° |
| N3 | C2 | S1 | C27 | 173.1° | 179.7° |
| N3 | C2 | S1 | C5 | 1.0° | 0.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.4° |
| C2 | N3 | C4 | CM4 | 179.7° | 179.9° |
| N3 | C2 | C27 | O28 | 18.3° | 90.0° |
| N3 | C2 | C27 | H272 | 139.4° | 150.0° |
| N3 | C2 | C27 | H271 | 102.8° | 30.1° |
| C2 | N3 | C7' | H7'1 | 16.1° | 32.4° |
| C2 | N3 | C7' | H7'2 | 135.9° | 152.4° |
| C4 | N3 | C2 | S1 | 0.5° | 0.3° |
| N3 | C4 | C5 | S1 | 1.0° | 0.4° |
| N3 | C4 | C5 | CM4 | 179.5° | 179.6° |
| N3 | C4 | C5 | C6 | 179.6° | 179.6° |
| C4 | N3 | C2 | C27 | 171.2° | 180.0° |
| C4 | N3 | C7' | H7'1 | 164.8° | 147.6° |
| C4 | N3 | C7' | H7'2 | 44.9° | 27.6° |
| N3 | C4 | CM4 | HM43 | 90.3° | 94.2° |
| N3 | C4 | CM4 | HM41 | 149.7° | 25.8° |
| N3 | C4 | CM4 | HM42 | 29.7° | 145.9° |
| C2 | S1 | C5 | C4 | 1.0° | 0.2° |
| C2 | S1 | C5 | C6 | 179.4° | 179.8° |
| S1 | C2 | C27 | O28 | 170.8° | 90.3° |
| S1 | C2 | C27 | H272 | 49.7° | 29.7° |
| S1 | C2 | C27 | H271 | 68.1° | 149.6° |
| S1 | C5 | C4 | C6 | 179.4° | 180.0° |
| S1 | C5 | C4 | CM4 | 179.6° | 180.0° |
| S1 | C5 | C6 | C7 | 49.0° | 90.0° |
| C5 | S1 | C2 | C27 | 174.1° | 179.8° |
| S1 | C5 | C6 | H61 | 169.0° | 30.0° |
| S1 | C5 | C6 | H62 | 71.1° | 150.1° |
| C4 | C5 | C6 | C7 | 131.6° | 90.0° |
| C4 | C5 | C6 | H61 | 11.5° | 150.0° |
| C4 | C5 | C6 | H62 | 108.3° | 30.0° |
| C5 | C4 | CM4 | HM43 | 90.3° | 86.2° |
| C5 | C4 | CM4 | HM41 | 29.7° | 153.8° |
| C5 | C4 | CM4 | HM42 | 149.7° | 33.7° |
| C6 | C5 | C4 | CM4 | 0.1° | 0.0° |
| C5 | C6 | C7 | H61 | 120.0° | 120.0° |
| C5 | C6 | C7 | H62 | 120.1° | 119.9° |
| C5 | C6 | C7 | O7 | 157.3° | 180.0° |
| C5 | C6 | H61 | H62 | 119.8° | 120.0° |
| C5 | C6 | C7 | H72 | 82.8° | 60.0° |
| C5 | C6 | C7 | H71 | 37.4° | 60.0° |
| C4 | CM4 | HM43 | HM41 | 120.0° | 120.0° |
| C4 | CM4 | HM43 | HM42 | 120.0° | 120.0° |
| C4 | CM4 | HM41 | HM42 | 120.0° | 120.0° |
| C6 | C7 | O7 | H72 | 119.9° | 120.0° |
| C6 | C7 | O7 | H71 | 119.9° | 120.0° |
| C6 | C7 | O7 | PA | 88.7° | 180.0° |
| C7 | C6 | H61 | H62 | 119.8° | 120.0° |
| C6 | C7 | H72 | H71 | 120.2° | 120.0° |
| C7 | O7 | PA | O1A | 49.8° | 55.0° |
| C7 | O7 | PA | O2A | 171.5° | 65.0° |
| C7 | O7 | PA | O3A | 65.3° | 175.0° |
| O7 | C7 | C6 | H61 | 37.3° | 60.0° |
| O7 | C7 | C6 | H62 | 82.6° | 60.0° |
| O7 | C7 | H72 | H71 | 120.2° | 120.0° |
| O7 | PA | O1A | O2A | 119.8° | 120.0° |
| O7 | PA | O1A | O3A | 115.5° | 120.0° |
| O7 | PA | O2A | O3A | 119.0° | 120.0° |
| O7 | PA | O3A | PB | 71.9° | 160.0° |
| PA | O7 | C7 | H72 | 31.2° | 60.0° |
| PA | O7 | C7 | H71 | 151.4° | 60.0° |
| O7 | PA | O2A | H3 | 120.6° | 60.0° |
| O1A | PA | O2A | O3A | 120.4° | 120.0° |
| O1A | PA | O3A | PB | 170.9° | 40.0° |
| O1A | PA | O2A | H3 | 0.0° | 180.0° |
| O2A | PA | O3A | PB | 47.8° | 80.0° |
| PA | O3A | PB | O1B | 127.7° | 40.0° |
| PA | O3A | PB | O2B | 4.7° | 80.0° |
| PA | O3A | PB | O3B | 114.3° | 160.0° |
| O3A | PA | O2A | H3 | 120.4° | 60.0° |
| O3A | PB | O1B | O2B | 121.3° | 120.0° |
| O3A | PB | O1B | O3B | 116.9° | 119.9° |
| O3A | PB | O2B | O3B | 118.4° | 119.9° |
| O3A | PB | O2B | H4 | 119.5° | 59.9° |
| O3A | PB | O3B | H5 | 116.3° | 180.0° |
| O1B | PB | O2B | O3B | 122.1° | 120.0° |
| O1B | PB | O2B | H4 | 0.0° | 179.9° |
| O1B | PB | O3B | H5 | 0.0° | 60.1° |
| O2B | PB | O3B | H5 | 124.0° | 60.0° |
| O3B | PB | O2B | H4 | 122.1° | 60.0° |
| C2 | C27 | O28 | H272 | 121.1° | 119.9° |
| C2 | C27 | O28 | H271 | 121.1° | 120.1° |
| C2 | C27 | H272 | H271 | 116.5° | 120.0° |
| C2 | C27 | O28 | HO28 | 180.0° | 179.9° |
| O28 | C27 | H272 | H271 | 116.6° | 120.0° |
| H272 | C27 | O28 | HO28 | 58.9° | 60.0° |
| H271 | C27 | O28 | HO28 | 58.9° | 60.0° |
| H61 | C6 | C7 | H72 | 157.2° | 180.0° |
| H61 | C6 | C7 | H71 | 82.7° | 60.0° |
| H62 | C6 | C7 | H72 | 37.3° | 60.0° |
| H62 | C6 | C7 | H71 | 157.4° | 180.0° |
| HM22 | CM2 | HM21 | H1 | 120.0° | 120.1° |
| HM43 | CM4 | HM41 | HM42 | 120.0° | 120.0° |
