8EF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM4 | C4 | doub | 1.32Å | 1.34Å | |
| C4 | N3 | sing | 1.37Å | 1.34Å | |
| C4 | C5 | sing | 1.52Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7' | N3 | sing | 1.46Å | 1.46Å | |
| C7' | C5' | sing | 1.51Å | 1.42Å | |
| C6' | N1' | doub | 1.33Å | 1.40Å | Aromatic |
| C6' | C5' | sing | 1.38Å | 1.38Å | Aromatic |
| O1B | PB | doub | 1.48Å | 1.63Å | |
| N3 | C2 | sing | 1.47Å | 1.43Å | |
| C5 | S1 | sing | 1.83Å | 1.82Å | |
| O7 | C7 | sing | 1.43Å | 1.41Å | |
| O7 | PA | sing | 1.61Å | 1.63Å | |
| N1' | C2' | sing | 1.32Å | 1.35Å | Aromatic |
| C5' | C4' | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | S1 | sing | 1.84Å | 1.73Å | |
| O1A | PA | doub | 1.48Å | 1.48Å | |
| PA | O3A | sing | 1.61Å | 1.62Å | |
| PA | O2A | sing | 1.61Å | 1.59Å | |
| PB | O3A | sing | 1.61Å | 1.62Å | |
| PB | O3B | sing | 1.61Å | 1.48Å | |
| PB | O2B | sing | 1.61Å | 1.57Å | |
| C2' | CM2 | sing | 1.51Å | 1.40Å | |
| C2' | N3' | doub | 1.32Å | 1.34Å | Aromatic |
| C4' | N3' | sing | 1.33Å | 1.35Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.33Å | |
| C6' | H1 | sing | 1.08Å | 1.08Å | |
| O2B | H2 | sing | 0.97Å | 0.95Å | |
| O3B | H3 | sing | 0.97Å | 0.95Å | |
| O2A | H4 | sing | 0.97Å | 0.95Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| CM4 | H10 | sing | 1.08Å | 1.08Å | |
| CM4 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C7' | H14 | sing | 1.09Å | 1.10Å | |
| C7' | H15 | sing | 1.09Å | 1.10Å | |
| CM2 | H16 | sing | 1.09Å | 1.10Å | |
| CM2 | H17 | sing | 1.09Å | 1.10Å | |
| CM2 | H18 | sing | 1.09Å | 1.10Å | |
| N4' | H19 | sing | 0.97Å | 1.00Å | |
| N4' | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CM4 | C4 | N3 | 122.2° | 122.3° |
| CM4 | C4 | C5 | 124.6° | 122.3° |
| C4 | CM4 | H10 | 120.0° | 120.0° |
| C4 | CM4 | H11 | 120.0° | 120.0° |
| N3 | C4 | C5 | 110.5° | 115.4° |
| C4 | N3 | C7' | 122.6° | 122.5° |
| C4 | N3 | C2 | 108.4° | 115.1° |
| C4 | C5 | C6 | 120.2° | 110.6° |
| C4 | C5 | S1 | 104.1° | 103.4° |
| C4 | C5 | H9 | 105.8° | 110.8° |
| C5 | C6 | C7 | 98.4° | 109.4° |
| C6 | C5 | S1 | 117.7° | 110.6° |
| C5 | C6 | H7 | 112.2° | 109.5° |
| C5 | C6 | H8 | 112.2° | 109.5° |
| C6 | C5 | H9 | 104.7° | 110.6° |
| C6 | C7 | O7 | 109.1° | 109.5° |
| C6 | C7 | H5 | 109.6° | 109.5° |
| C6 | C7 | H6 | 109.6° | 109.5° |
| C7 | C6 | H7 | 112.2° | 109.5° |
| C7 | C6 | H8 | 112.2° | 109.5° |
| N3 | C7' | C5' | 104.4° | 109.5° |
| C7' | N3 | C2 | 112.7° | 122.4° |
| N3 | C7' | H14 | 110.7° | 109.5° |
| N3 | C7' | H15 | 110.7° | 109.5° |
| C7' | C5' | C6' | 116.2° | 120.8° |
| C7' | C5' | C4' | 127.3° | 120.8° |
| C5' | C7' | H14 | 110.7° | 109.5° |
| C5' | C7' | H15 | 110.7° | 109.5° |
| N1' | C6' | C5' | 119.8° | 119.2° |
| C6' | N1' | C2' | 120.7° | 121.0° |
| N1' | C6' | H1 | 120.1° | 120.4° |
| C6' | C5' | C4' | 116.6° | 118.4° |
| C5' | C6' | H1 | 120.1° | 120.4° |
| O1B | PB | O3A | 99.3° | 109.5° |
| O1B | PB | O3B | 106.8° | 109.5° |
| O1B | PB | O2B | 103.6° | 109.5° |
| N3 | C2 | S1 | 107.2° | 102.3° |
| N3 | C2 | H12 | 110.0° | 110.9° |
| N3 | C2 | H13 | 110.0° | 111.0° |
| C5 | S1 | C2 | 91.1° | 95.0° |
| S1 | C5 | H9 | 102.3° | 110.7° |
| C7 | O7 | PA | 115.6° | 123.0° |
| O7 | C7 | H5 | 109.6° | 109.5° |
| O7 | C7 | H6 | 109.6° | 109.5° |
| O7 | PA | O1A | 90.8° | 109.5° |
| O7 | PA | O3A | 89.6° | 109.5° |
| O7 | PA | O2A | 86.9° | 109.4° |
| N1' | C2' | CM2 | 120.6° | 119.1° |
| N1' | C2' | N3' | 120.8° | 121.8° |
| C5' | C4' | N3' | 122.2° | 118.9° |
| C5' | C4' | N4' | 119.4° | 120.5° |
| S1 | C2 | H12 | 110.1° | 110.8° |
| S1 | C2 | H13 | 110.0° | 110.9° |
| O1A | PA | O3A | 118.7° | 109.5° |
| O1A | PA | O2A | 128.2° | 109.5° |
| O3A | PA | O2A | 113.1° | 109.5° |
| PA | O3A | PB | 127.2° | 134.0° |
| PA | O2A | H4 | 109.5° | 114.0° |
| O3A | PB | O3B | 118.9° | 109.5° |
| O3A | PB | O2B | 106.3° | 109.4° |
| O3B | PB | O2B | 119.0° | 109.5° |
| PB | O3B | H3 | 109.5° | 114.0° |
| PB | O2B | H2 | 109.5° | 114.0° |
| CM2 | C2' | N3' | 118.6° | 119.1° |
| C2' | CM2 | H16 | 109.5° | 109.4° |
| C2' | CM2 | H17 | 109.5° | 109.5° |
| C2' | CM2 | H18 | 109.5° | 109.4° |
| C2' | N3' | C4' | 119.8° | 120.7° |
| N3' | C4' | N4' | 118.4° | 120.6° |
| C4' | N4' | H19 | 109.5° | 120.0° |
| C4' | N4' | H20 | 109.5° | 120.0° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H10 | CM4 | H11 | 120.0° | 120.0° |
| H12 | C2 | H13 | 109.5° | 110.7° |
| H14 | C7' | H15 | 109.4° | 109.4° |
| H16 | CM2 | H17 | 109.4° | 109.5° |
| H16 | CM2 | H18 | 109.4° | 109.5° |
| H17 | CM2 | H18 | 109.5° | 109.5° |
| H19 | N4' | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CM4 | C4 | N3 | C5 | 162.3° | 179.9° |
| CM4 | C4 | C5 | C6 | 29.4° | 63.8° |
| CM4 | C4 | N3 | C7' | 15.6° | 23.4° |
| CM4 | C4 | N3 | C2 | 149.7° | 156.6° |
| CM4 | C4 | C5 | S1 | 163.9° | 177.7° |
| CM4 | C4 | C5 | H9 | 88.6° | 59.1° |
| C4 | CM4 | H10 | H11 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 168.9° | 116.2° |
| C4 | N3 | C7' | C2 | 132.5° | 180.0° |
| C4 | N3 | C7' | C5' | 107.5° | 84.0° |
| N3 | C4 | C5 | S1 | 34.4° | 2.2° |
| C4 | N3 | C2 | S1 | 37.7° | 31.4° |
| N3 | C4 | C5 | H9 | 73.1° | 120.8° |
| N3 | C4 | CM4 | H10 | 159.7° | 0.0° |
| N3 | C4 | CM4 | H11 | 20.3° | 180.0° |
| C4 | N3 | C2 | H12 | 157.4° | 149.6° |
| C4 | N3 | C2 | H13 | 81.9° | 86.9° |
| C4 | N3 | C7' | H14 | 11.7° | 36.0° |
| C4 | N3 | C7' | H15 | 133.3° | 156.0° |
| C4 | C5 | C6 | S1 | 128.6° | 113.9° |
| C4 | C5 | C6 | H9 | 118.6° | 123.1° |
| C4 | C5 | C6 | C7 | 132.9° | 179.6° |
| C5 | C4 | N3 | C7' | 177.8° | 156.6° |
| C5 | C4 | N3 | C2 | 48.0° | 23.3° |
| C4 | C5 | S1 | H9 | 110.1° | 118.7° |
| C4 | C5 | S1 | C2 | 9.8° | 13.9° |
| C4 | C5 | C6 | H7 | 108.9° | 59.6° |
| C4 | C5 | C6 | H8 | 14.8° | 60.4° |
| C5 | C4 | CM4 | H10 | 0.0° | 180.0° |
| C5 | C4 | CM4 | H11 | 180.0° | 0.1° |
| C5 | C6 | C7 | H7 | 118.2° | 120.0° |
| C5 | C6 | C7 | H8 | 118.2° | 120.0° |
| C6 | C5 | S1 | H9 | 114.1° | 122.9° |
| C5 | C6 | C7 | O7 | 165.9° | 180.0° |
| C6 | C5 | S1 | C2 | 145.7° | 132.3° |
| C5 | C6 | C7 | H5 | 74.2° | 60.0° |
| C5 | C6 | C7 | H6 | 45.9° | 60.0° |
| C5 | C6 | H7 | H8 | 125.2° | 120.0° |
| C7 | C6 | C5 | S1 | 98.4° | 66.5° |
| C6 | C7 | O7 | H5 | 119.9° | 120.0° |
| C6 | C7 | O7 | H6 | 119.9° | 120.0° |
| C6 | C7 | O7 | PA | 153.7° | 180.0° |
| C6 | C7 | H5 | H6 | 120.2° | 120.0° |
| C7 | C6 | H7 | H8 | 125.2° | 120.0° |
| C7 | C6 | C5 | H9 | 14.3° | 56.5° |
| N3 | C7' | C5' | H14 | 119.2° | 120.0° |
| N3 | C7' | C5' | H15 | 119.2° | 120.0° |
| N3 | C7' | C5' | C6' | 117.3° | 98.2° |
| N3 | C7' | C5' | C4' | 62.3° | 81.8° |
| C7' | N3 | C2 | S1 | 176.8° | 148.6° |
| C7' | N3 | C2 | H12 | 63.5° | 30.4° |
| C7' | N3 | C2 | H13 | 57.2° | 93.1° |
| N3 | C7' | H14 | H15 | 122.4° | 120.0° |
| C7' | C5' | C6' | N1' | 179.1° | 180.0° |
| C7' | C5' | C6' | C4' | 179.6° | 179.9° |
| C5' | C7' | N3 | C2 | 120.1° | 96.0° |
| C7' | C5' | C4' | N3' | 179.2° | 180.0° |
| C7' | C5' | C4' | N4' | 0.3° | 0.4° |
| C7' | C5' | C6' | H1 | 0.9° | 0.0° |
| C5' | C7' | H14 | H15 | 122.3° | 120.0° |
| N1' | C6' | C5' | H1 | 180.0° | 180.0° |
| N1' | C6' | C5' | C4' | 0.5° | 0.0° |
| C6' | N1' | C2' | CM2 | 178.8° | 180.0° |
| C6' | N1' | C2' | N3' | 1.4° | 0.1° |
| C5' | C6' | N1' | C2' | 1.0° | 0.0° |
| C6' | C5' | C4' | N3' | 0.3° | 0.0° |
| C6' | C5' | C4' | N4' | 179.8° | 179.7° |
| C6' | C5' | C7' | H14 | 2.0° | 21.7° |
| C6' | C5' | C7' | H15 | 123.5° | 141.7° |
| O1B | PB | O3A | PA | 82.3° | 40.0° |
| O1B | PB | O3A | O3B | 115.1° | 120.0° |
| O1B | PB | O3A | O2B | 107.3° | 120.0° |
| O1B | PB | O3B | O2B | 116.6° | 120.0° |
| O1B | PB | O2B | H2 | 0.0° | 180.0° |
| O1B | PB | O3B | H3 | 0.0° | 60.0° |
| N3 | C2 | S1 | C5 | 14.5° | 24.9° |
| N3 | C2 | S1 | H12 | 119.7° | 118.2° |
| N3 | C2 | S1 | H13 | 119.6° | 118.4° |
| N3 | C2 | H12 | H13 | 121.1° | 123.7° |
| C2 | N3 | C7' | H14 | 120.7° | 144.0° |
| C2 | N3 | C7' | H15 | 0.8° | 24.0° |
| S1 | C5 | C6 | H7 | 19.7° | 173.5° |
| S1 | C5 | C6 | H8 | 143.4° | 53.5° |
| C5 | S1 | C2 | H12 | 134.2° | 143.1° |
| C5 | S1 | C2 | H13 | 105.1° | 93.5° |
| C7 | O7 | PA | O1A | 147.5° | 55.0° |
| C7 | O7 | PA | O3A | 93.8° | 175.0° |
| C7 | O7 | PA | O2A | 19.3° | 65.0° |
| O7 | C7 | H5 | H6 | 120.2° | 120.0° |
| O7 | C7 | C6 | H7 | 47.7° | 60.0° |
| O7 | C7 | C6 | H8 | 76.0° | 60.0° |
| O7 | PA | O1A | O3A | 90.0° | 120.0° |
| O7 | PA | O1A | O2A | 86.7° | 120.0° |
| O7 | PA | O3A | O2A | 86.5° | 120.0° |
| O7 | PA | O3A | PB | 114.0° | 165.0° |
| O7 | PA | O2A | H4 | 88.6° | 60.0° |
| PA | O7 | C7 | H5 | 86.4° | 60.0° |
| PA | O7 | C7 | H6 | 33.7° | 60.0° |
| N1' | C2' | CM2 | N3' | 179.8° | 179.9° |
| N1' | C2' | N3' | C4' | 1.2° | 0.1° |
| C2' | N1' | C6' | H1 | 179.0° | 179.9° |
| N1' | C2' | CM2 | H16 | 0.0° | 89.9° |
| N1' | C2' | CM2 | H17 | 120.0° | 150.1° |
| N1' | C2' | CM2 | H18 | 120.0° | 30.1° |
| C5' | C4' | N3' | C2' | 0.7° | 0.1° |
| C5' | C4' | N3' | N4' | 179.5° | 179.7° |
| C4' | C5' | C6' | H1 | 179.5° | 179.9° |
| C4' | C5' | C7' | H14 | 178.5° | 158.2° |
| C4' | C5' | C7' | H15 | 57.0° | 38.2° |
| C5' | C4' | N4' | H19 | 179.5° | 169.6° |
| C5' | C4' | N4' | H20 | 60.5° | 10.5° |
| C2 | S1 | C5 | H9 | 100.2° | 104.8° |
| S1 | C2 | H12 | H13 | 121.0° | 123.5° |
| O1A | PA | O3A | O2A | 177.1° | 120.0° |
| O1A | PA | O3A | PB | 23.4° | 45.0° |
| O1A | PA | O2A | H4 | 0.0° | 180.0° |
| PA | O3A | PB | O3B | 32.8° | 160.0° |
| PA | O3A | PB | O2B | 170.4° | 80.0° |
| O3A | PA | O2A | H4 | 176.8° | 60.0° |
| O2A | PA | O3A | PB | 159.5° | 75.0° |
| O3A | PB | O3B | O2B | 132.3° | 120.0° |
| O3A | PB | O2B | H2 | 104.1° | 60.0° |
| O3A | PB | O3B | H3 | 111.0° | 180.0° |
| O3B | PB | O2B | H2 | 118.3° | 60.0° |
| O2B | PB | O3B | H3 | 116.7° | 60.0° |
| CM2 | C2' | N3' | C4' | 179.0° | 180.0° |
| C2' | CM2 | H16 | H17 | 120.0° | 120.0° |
| C2' | CM2 | H16 | H18 | 120.0° | 119.9° |
| C2' | CM2 | H17 | H18 | 120.0° | 120.0° |
| C2' | N3' | C4' | N4' | 179.8° | 179.7° |
| N3' | C2' | CM2 | H16 | 179.8° | 90.0° |
| N3' | C2' | CM2 | H17 | 60.2° | 30.0° |
| N3' | C2' | CM2 | H18 | 59.8° | 150.0° |
| N3' | C4' | N4' | H19 | 0.0° | 10.1° |
| N3' | C4' | N4' | H20 | 120.0° | 169.8° |
| C4' | N4' | H19 | H20 | 120.0° | 179.9° |
| H5 | C7 | C6 | H7 | 167.6° | 179.9° |
| H5 | C7 | C6 | H8 | 44.0° | 60.0° |
| H6 | C7 | C6 | H7 | 72.3° | 60.0° |
| H6 | C7 | C6 | H8 | 164.1° | 180.0° |
| H7 | C6 | C5 | H9 | 132.4° | 63.4° |
| H8 | C6 | C5 | H9 | 103.9° | 176.5° |
| H16 | CM2 | H17 | H18 | 120.0° | 120.1° |
