TDN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM2 | C2' | sing | 1.51Å | 1.39Å | |
| O2A | PA | sing | 1.61Å | 1.51Å | |
| C2' | N3' | doub | 1.32Å | 1.37Å | Aromatic |
| C2' | N1' | sing | 1.32Å | 1.35Å | Aromatic |
| N3' | C4' | sing | 1.33Å | 1.35Å | Aromatic |
| N1' | C6' | doub | 1.32Å | 1.40Å | Aromatic |
| PA | O1A | doub | 1.48Å | 1.48Å | |
| PA | O3A | sing | 1.61Å | 1.72Å | |
| PA | O7 | sing | 1.61Å | 1.69Å | |
| C4' | N4' | sing | 1.39Å | 1.33Å | |
| C4' | C5' | doub | 1.40Å | 1.41Å | Aromatic |
| O3A | PB | sing | 1.61Å | 1.67Å | |
| O2B | PB | sing | 1.61Å | 1.47Å | |
| C6' | C5' | sing | 1.38Å | 1.41Å | Aromatic |
| C5' | C7' | sing | 1.51Å | 1.43Å | |
| O7 | C7 | sing | 1.43Å | 1.45Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| CM4 | C4 | sing | 1.51Å | 1.54Å | |
| PB | O3B | sing | 1.61Å | 1.46Å | |
| PB | O1B | doub | 1.48Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.36Å | |
| C4 | C5 | doub | 1.32Å | 1.39Å | |
| C4 | N3 | sing | 1.37Å | 1.39Å | |
| C5 | S1 | sing | 1.78Å | 1.58Å | |
| N3 | C7' | sing | 1.46Å | 1.52Å | |
| N3 | C2 | sing | 1.40Å | 1.38Å | |
| S1 | C2 | sing | 1.78Å | 1.70Å | |
| C2 | C27 | doub | 1.34Å | 1.37Å | |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| C27 | O28 | sing | 1.36Å | 1.36Å | |
| C27 | C29 | sing | 1.51Å | 1.52Å | |
| O3B | H1 | sing | 0.97Å | 0.95Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| CM4 | H8 | sing | 1.09Å | 1.10Å | |
| CM4 | H9 | sing | 1.09Å | 1.10Å | |
| CM4 | H10 | sing | 1.09Å | 1.10Å | |
| O28 | H12 | sing | 0.97Å | 0.95Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C7' | H18 | sing | 1.09Å | 1.10Å | |
| C7' | H19 | sing | 1.09Å | 1.10Å | |
| C6' | H20 | sing | 1.08Å | 1.08Å | |
| CM2 | H21 | sing | 1.09Å | 1.10Å | |
| CM2 | H22 | sing | 1.09Å | 1.10Å | |
| CM2 | H23 | sing | 1.09Å | 1.10Å | |
| N4' | H24 | sing | 0.97Å | 1.00Å | |
| N4' | H25 | sing | 0.97Å | 1.00Å | |
| O2B | H26 | sing | 0.97Å | 0.95Å | |
| O2A | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CM2 | C2' | N3' | 121.6° | 119.0° |
| CM2 | C2' | N1' | 117.2° | 119.1° |
| C2' | CM2 | H21 | 109.5° | 109.5° |
| C2' | CM2 | H22 | 109.5° | 109.4° |
| C2' | CM2 | H23 | 109.5° | 109.5° |
| O2A | PA | O1A | 116.3° | 109.5° |
| O2A | PA | O3A | 108.9° | 109.5° |
| O2A | PA | O7 | 113.3° | 109.5° |
| PA | O2A | H2 | 109.5° | 114.0° |
| N3' | C2' | N1' | 121.1° | 121.9° |
| C2' | N3' | C4' | 121.3° | 120.7° |
| C2' | N1' | C6' | 119.1° | 121.0° |
| N3' | C4' | N4' | 119.8° | 120.6° |
| N3' | C4' | C5' | 120.8° | 118.9° |
| N1' | C6' | C5' | 121.1° | 119.2° |
| N1' | C6' | H20 | 119.5° | 120.4° |
| O1A | PA | O3A | 114.8° | 109.4° |
| O1A | PA | O7 | 107.8° | 109.5° |
| O3A | PA | O7 | 93.5° | 109.5° |
| PA | O3A | PB | 127.4° | 134.1° |
| PA | O7 | C7 | 126.2° | 123.0° |
| N4' | C4' | C5' | 119.4° | 120.5° |
| C4' | N4' | H24 | 109.5° | 120.0° |
| C4' | N4' | H25 | 109.5° | 120.0° |
| C4' | C5' | C6' | 116.6° | 118.3° |
| C4' | C5' | C7' | 124.9° | 120.8° |
| O3A | PB | O2B | 96.0° | 109.5° |
| O3A | PB | O3B | 102.3° | 109.5° |
| O3A | PB | O1B | 96.5° | 109.4° |
| O2B | PB | O3B | 119.0° | 109.5° |
| O2B | PB | O1B | 118.9° | 109.4° |
| PB | O2B | H26 | 109.5° | 114.0° |
| C6' | C5' | C7' | 118.4° | 120.9° |
| C5' | C6' | H20 | 119.5° | 120.4° |
| C5' | C7' | N3 | 119.2° | 109.4° |
| C5' | C7' | H18 | 107.0° | 109.5° |
| C5' | C7' | H19 | 107.0° | 109.4° |
| O7 | C7 | C6 | 112.0° | 109.5° |
| O7 | C7 | H4 | 108.8° | 109.4° |
| O7 | C7 | H5 | 108.8° | 109.4° |
| C7 | C6 | C5 | 125.5° | 109.4° |
| C6 | C7 | H4 | 108.8° | 109.5° |
| C6 | C7 | H5 | 108.8° | 109.5° |
| C7 | C6 | H6 | 105.3° | 109.5° |
| C7 | C6 | H7 | 105.3° | 109.4° |
| CM4 | C4 | C5 | 122.0° | 120.4° |
| CM4 | C4 | N3 | 121.9° | 120.4° |
| C4 | CM4 | H8 | 109.5° | 109.5° |
| C4 | CM4 | H9 | 109.5° | 109.5° |
| C4 | CM4 | H10 | 109.5° | 109.5° |
| O3B | PB | O1B | 116.0° | 109.5° |
| PB | O3B | H1 | 109.5° | 114.0° |
| C6 | C5 | C4 | 137.1° | 127.6° |
| C6 | C5 | S1 | 114.7° | 127.6° |
| C5 | C6 | H6 | 105.3° | 109.5° |
| C5 | C6 | H7 | 105.3° | 109.5° |
| C5 | C4 | N3 | 116.1° | 119.2° |
| C4 | C5 | S1 | 108.1° | 104.8° |
| C4 | N3 | C7' | 126.2° | 121.7° |
| C4 | N3 | C2 | 109.6° | 116.6° |
| C5 | S1 | C2 | 97.5° | 96.0° |
| C7' | N3 | C2 | 123.0° | 121.7° |
| N3 | C7' | H18 | 106.9° | 109.5° |
| N3 | C7' | H19 | 107.0° | 109.5° |
| N3 | C2 | S1 | 108.5° | 103.4° |
| N3 | C2 | C27 | 133.1° | 128.3° |
| S1 | C2 | C27 | 118.3° | 128.3° |
| C2 | C27 | O28 | 122.5° | 120.0° |
| C2 | C27 | C29 | 119.4° | 120.0° |
| C30 | C29 | C27 | 112.3° | 109.5° |
| C30 | C29 | H13 | 108.8° | 109.5° |
| C30 | C29 | H14 | 108.7° | 109.5° |
| C29 | C30 | H15 | 109.5° | 109.4° |
| C29 | C30 | H16 | 109.5° | 109.5° |
| C29 | C30 | H17 | 109.5° | 109.5° |
| O28 | C27 | C29 | 118.0° | 120.0° |
| C27 | O28 | H12 | 109.5° | 114.0° |
| C27 | C29 | H13 | 108.7° | 109.4° |
| C27 | C29 | H14 | 108.8° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | CM4 | H9 | 109.5° | 109.4° |
| H8 | CM4 | H10 | 109.5° | 109.4° |
| H9 | CM4 | H10 | 109.5° | 109.5° |
| H13 | C29 | H14 | 109.4° | 109.5° |
| H15 | C30 | H16 | 109.4° | 109.5° |
| H15 | C30 | H17 | 109.4° | 109.5° |
| H16 | C30 | H17 | 109.5° | 109.5° |
| H18 | C7' | H19 | 109.5° | 109.4° |
| H21 | CM2 | H22 | 109.4° | 109.5° |
| H21 | CM2 | H23 | 109.5° | 109.5° |
| H22 | CM2 | H23 | 109.5° | 109.5° |
| H24 | N4' | H25 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CM2 | C2' | N3' | N1' | 179.9° | 179.7° |
| CM2 | C2' | N3' | C4' | 179.8° | 180.0° |
| CM2 | C2' | N1' | C6' | 179.4° | 179.7° |
| C2' | CM2 | H21 | H22 | 120.0° | 119.9° |
| C2' | CM2 | H21 | H23 | 120.0° | 120.0° |
| C2' | CM2 | H22 | H23 | 120.0° | 120.0° |
| O2A | PA | O1A | O3A | 128.9° | 120.0° |
| O2A | PA | O1A | O7 | 128.5° | 120.0° |
| O2A | PA | O3A | O7 | 116.0° | 120.0° |
| O2A | PA | O3A | PB | 167.3° | 75.0° |
| O2A | PA | O7 | C7 | 2.0° | 65.0° |
| N3' | C2' | N1' | C6' | 0.5° | 0.0° |
| C2' | N3' | C4' | N4' | 178.9° | 180.0° |
| C2' | N3' | C4' | C5' | 0.5° | 0.5° |
| N3' | C2' | CM2 | H21 | 0.0° | 90.0° |
| N3' | C2' | CM2 | H22 | 120.0° | 150.0° |
| N3' | C2' | CM2 | H23 | 120.0° | 30.0° |
| N1' | C2' | N3' | C4' | 0.4° | 0.3° |
| C2' | N1' | C6' | C5' | 2.1° | 0.1° |
| C2' | N1' | C6' | H20 | 177.9° | 179.9° |
| N1' | C2' | CM2 | H21 | 179.9° | 89.7° |
| N1' | C2' | CM2 | H22 | 60.1° | 30.3° |
| N1' | C2' | CM2 | H23 | 59.9° | 150.3° |
| N3' | C4' | N4' | C5' | 179.4° | 179.5° |
| N3' | C4' | C5' | C6' | 2.0° | 0.5° |
| N3' | C4' | C5' | C7' | 178.7° | 179.7° |
| N3' | C4' | N4' | H24 | 0.0° | 8.1° |
| N3' | C4' | N4' | H25 | 120.0° | 172.0° |
| N1' | C6' | C5' | C4' | 2.8° | 0.2° |
| N1' | C6' | C5' | H20 | 180.0° | 180.0° |
| N1' | C6' | C5' | C7' | 179.7° | 180.0° |
| O1A | PA | O3A | O7 | 111.5° | 120.0° |
| O1A | PA | O3A | PB | 34.9° | 45.0° |
| O1A | PA | O7 | C7 | 132.2° | 55.0° |
| O1A | PA | O2A | H2 | 0.0° | 180.0° |
| PA | O3A | PB | O2B | 133.5° | 160.0° |
| O3A | PA | O7 | C7 | 110.4° | 175.0° |
| PA | O3A | PB | O3B | 12.1° | 80.0° |
| PA | O3A | PB | O1B | 106.4° | 40.0° |
| O3A | PA | O2A | H2 | 131.7° | 60.1° |
| O7 | PA | O3A | PB | 76.6° | 165.0° |
| PA | O7 | C7 | C6 | 106.8° | 180.0° |
| PA | O7 | C7 | H4 | 13.6° | 60.0° |
| PA | O7 | C7 | H5 | 132.8° | 59.9° |
| O7 | PA | O2A | H2 | 125.8° | 60.0° |
| N4' | C4' | C5' | C6' | 177.4° | 180.0° |
| N4' | C4' | C5' | C7' | 0.7° | 0.2° |
| C4' | N4' | H24 | H25 | 120.0° | 179.9° |
| C4' | C5' | C6' | C7' | 176.9° | 179.8° |
| C4' | C5' | C7' | N3 | 70.0° | 70.8° |
| C4' | C5' | C7' | H18 | 51.3° | 49.3° |
| C4' | C5' | C7' | H19 | 168.6° | 169.2° |
| C4' | C5' | C6' | H20 | 177.2° | 179.8° |
| C5' | C4' | N4' | H24 | 179.4° | 171.3° |
| C5' | C4' | N4' | H25 | 59.4° | 8.6° |
| O3A | PB | O2B | O3B | 107.7° | 120.0° |
| O3A | PB | O2B | O1B | 100.9° | 119.9° |
| O3A | PB | O3B | O1B | 103.7° | 119.9° |
| O3A | PB | O3B | H1 | 103.7° | 60.0° |
| O3A | PB | O2B | H26 | 100.9° | 180.0° |
| O2B | PB | O3B | O1B | 152.2° | 120.0° |
| O2B | PB | O3B | H1 | 152.2° | 60.0° |
| C6' | C5' | C7' | N3 | 113.4° | 109.0° |
| C6' | C5' | C7' | H18 | 125.3° | 130.9° |
| C6' | C5' | C7' | H19 | 8.0° | 11.0° |
| C5' | C7' | N3 | C4 | 73.4° | 68.8° |
| C5' | C7' | N3 | H18 | 121.4° | 120.0° |
| C5' | C7' | N3 | H19 | 121.4° | 120.0° |
| C5' | C7' | N3 | C2 | 119.9° | 111.2° |
| C5' | C7' | H18 | H19 | 115.6° | 119.9° |
| C7' | C5' | C6' | H20 | 0.3° | 0.0° |
| O7 | C7 | C6 | H4 | 120.4° | 120.0° |
| O7 | C7 | C6 | H5 | 120.4° | 120.0° |
| O7 | C7 | C6 | C5 | 173.6° | 180.0° |
| O7 | C7 | H4 | H5 | 118.8° | 119.9° |
| O7 | C7 | C6 | H6 | 51.4° | 60.0° |
| O7 | C7 | C6 | H7 | 64.3° | 60.0° |
| C7 | C6 | C5 | H6 | 122.1° | 120.0° |
| C7 | C6 | C5 | H7 | 122.1° | 120.0° |
| C7 | C6 | C5 | C4 | 0.5° | 95.4° |
| C7 | C6 | C5 | S1 | 177.7° | 85.0° |
| C6 | C7 | H4 | H5 | 118.8° | 120.1° |
| C7 | C6 | H6 | H7 | 112.8° | 120.0° |
| CM4 | C4 | C5 | C6 | 5.4° | 0.0° |
| CM4 | C4 | C5 | N3 | 179.2° | 180.0° |
| CM4 | C4 | C5 | S1 | 177.3° | 179.7° |
| CM4 | C4 | N3 | C7' | 8.2° | 0.1° |
| CM4 | C4 | N3 | C2 | 176.3° | 179.9° |
| C4 | CM4 | H8 | H9 | 120.0° | 120.1° |
| C4 | CM4 | H8 | H10 | 120.0° | 120.0° |
| C4 | CM4 | H9 | H10 | 120.0° | 120.1° |
| O3B | PB | O2B | H26 | 151.4° | 59.9° |
| O1B | PB | O3B | H1 | 0.0° | 180.0° |
| O1B | PB | O2B | H26 | 0.0° | 60.1° |
| C6 | C5 | C4 | S1 | 177.3° | 179.7° |
| C6 | C5 | C4 | N3 | 175.4° | 180.0° |
| C6 | C5 | S1 | C2 | 177.7° | 180.0° |
| C5 | C6 | C7 | H4 | 66.0° | 60.0° |
| C5 | C6 | C7 | H5 | 53.2° | 60.0° |
| C5 | C6 | H6 | H7 | 112.8° | 120.0° |
| C5 | C4 | N3 | C7' | 171.0° | 179.9° |
| C5 | C4 | N3 | C2 | 2.9° | 0.1° |
| C4 | C5 | S1 | C2 | 0.2° | 0.3° |
| C4 | C5 | C6 | H6 | 122.7° | 24.7° |
| C4 | C5 | C6 | H7 | 121.6° | 144.7° |
| C5 | C4 | CM4 | H8 | 180.0° | 2.8° |
| C5 | C4 | CM4 | H9 | 60.0° | 117.3° |
| C5 | C4 | CM4 | H10 | 60.0° | 122.7° |
| N3 | C4 | C5 | S1 | 1.9° | 0.3° |
| C4 | N3 | C7' | C2 | 166.7° | 179.9° |
| C4 | N3 | C2 | S1 | 2.5° | 0.1° |
| C4 | N3 | C2 | C27 | 179.2° | 179.9° |
| N3 | C4 | CM4 | H8 | 0.9° | 177.2° |
| N3 | C4 | CM4 | H9 | 120.9° | 62.8° |
| N3 | C4 | CM4 | H10 | 119.2° | 57.3° |
| C4 | N3 | C7' | H18 | 165.2° | 171.2° |
| C4 | N3 | C7' | H19 | 47.9° | 51.2° |
| C5 | S1 | C2 | N3 | 1.3° | 0.2° |
| C5 | S1 | C2 | C27 | 180.0° | 180.0° |
| S1 | C5 | C6 | H6 | 60.2° | 154.9° |
| S1 | C5 | C6 | H7 | 55.5° | 34.9° |
| C7' | N3 | C2 | S1 | 171.1° | 179.8° |
| C7' | N3 | C2 | C27 | 10.6° | 0.1° |
| N3 | C7' | H18 | H19 | 115.6° | 120.1° |
| N3 | C2 | S1 | C27 | 178.6° | 179.8° |
| N3 | C2 | C27 | O28 | 4.0° | 6.5° |
| N3 | C2 | C27 | C29 | 178.9° | 173.6° |
| C2 | N3 | C7' | H18 | 1.5° | 8.9° |
| C2 | N3 | C7' | H19 | 118.7° | 128.9° |
| S1 | C2 | C27 | O28 | 177.8° | 173.8° |
| S1 | C2 | C27 | C29 | 0.7° | 6.2° |
| C2 | C27 | C29 | C30 | 128.6° | 95.0° |
| C2 | C27 | O28 | C29 | 177.1° | 179.9° |
| C2 | C27 | O28 | H12 | 180.0° | 174.8° |
| C2 | C27 | C29 | H13 | 8.1° | 145.0° |
| C2 | C27 | C29 | H14 | 111.0° | 25.0° |
| C30 | C29 | C27 | O28 | 54.2° | 85.0° |
| C30 | C29 | C27 | H13 | 120.5° | 120.0° |
| C30 | C29 | C27 | H14 | 120.4° | 120.0° |
| C30 | C29 | H13 | H14 | 118.7° | 120.0° |
| C29 | C30 | H15 | H16 | 120.0° | 120.0° |
| C29 | C30 | H15 | H17 | 120.0° | 120.0° |
| C29 | C30 | H16 | H17 | 120.0° | 120.0° |
| O28 | C27 | C29 | H13 | 174.7° | 35.1° |
| O28 | C27 | C29 | H14 | 66.2° | 155.0° |
| C29 | C27 | O28 | H12 | 2.9° | 5.2° |
| C27 | C29 | H13 | H14 | 118.7° | 120.0° |
| C27 | C29 | C30 | H15 | 180.0° | 180.0° |
| C27 | C29 | C30 | H16 | 60.0° | 60.0° |
| C27 | C29 | C30 | H17 | 60.0° | 60.0° |
| H4 | C7 | C6 | H6 | 171.8° | 180.0° |
| H4 | C7 | C6 | H7 | 56.1° | 60.0° |
| H5 | C7 | C6 | H6 | 68.9° | 60.0° |
| H5 | C7 | C6 | H7 | 175.3° | 180.0° |
| H8 | CM4 | H9 | H10 | 120.0° | 119.9° |
| H13 | C29 | C30 | H15 | 59.6° | 60.0° |
| H13 | C29 | C30 | H16 | 60.4° | 180.0° |
| H13 | C29 | C30 | H17 | 179.6° | 59.9° |
| H14 | C29 | C30 | H15 | 59.6° | 60.0° |
| H14 | C29 | C30 | H16 | 179.6° | 59.9° |
| H14 | C29 | C30 | H17 | 60.4° | 180.0° |
| H15 | C30 | H16 | H17 | 119.9° | 120.0° |
| H21 | CM2 | H22 | H23 | 120.0° | 120.1° |
