TDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | S1 | sing | 1.71Å | 1.62Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.67Å | Aromatic |
| C27 | C2 | sing | 1.51Å | 1.56Å | |
| C2 | N3 | doub | 1.29Å | 1.45Å | Aromatic |
| C7' | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C4 | sing | 1.32Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.40Å | Aromatic |
| C4 | CM4 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.45Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O7 | PA | sing | 1.61Å | 1.63Å | |
| O3A | PA | sing | 1.61Å | 1.56Å | |
| O1A | PA | doub | 1.48Å | 1.48Å | |
| PA | O2A | sing | 1.61Å | 1.53Å | |
| O3B | PB | doub | 1.48Å | 1.54Å | |
| O2B | PB | sing | 1.61Å | 1.52Å | |
| PB | O3A | sing | 1.61Å | 1.57Å | |
| PB | O1B | sing | 1.61Å | 1.49Å | |
| C2' | N1' | doub | 1.32Å | 1.34Å | Aromatic |
| N1' | C6' | sing | 1.33Å | 1.34Å | Aromatic |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| N3' | C2' | sing | 1.32Å | 1.34Å | Aromatic |
| CM2 | C2' | sing | 1.51Å | 1.49Å | |
| O28 | C27 | sing | 1.43Å | 1.42Å | |
| C27 | C29 | sing | 1.53Å | 1.52Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| O2A | HO2A | sing | 0.97Å | 0.95Å | |
| O2B | HO2B | sing | 0.97Å | 0.95Å | |
| N3' | C4' | doub | 1.33Å | 1.35Å | Aromatic |
| N4' | C4' | sing | 1.39Å | 1.34Å | |
| C4' | C5' | sing | 1.40Å | 1.43Å | Aromatic |
| N4' | HN4' | sing | 0.97Å | 1.00Å | |
| N4' | HN4A | sing | 0.97Å | 1.00Å | |
| C5' | C7' | sing | 1.51Å | 1.51Å | |
| C5' | C6' | doub | 1.38Å | 1.38Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7' | H7' | sing | 1.09Å | 1.10Å | |
| C7' | H7'A | sing | 1.09Å | 1.10Å | |
| CM2 | HM2 | sing | 1.09Å | 1.10Å | |
| CM2 | HM2A | sing | 1.09Å | 1.10Å | |
| CM2 | HM2B | sing | 1.09Å | 1.10Å | |
| CM4 | HM4 | sing | 1.09Å | 1.10Å | |
| CM4 | HM4A | sing | 1.09Å | 1.10Å | |
| CM4 | HM4B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 94.7° | 90.3° |
| S1 | C2 | C27 | 123.0° | 124.9° |
| S1 | C2 | N3 | 111.7° | 110.2° |
| S1 | C5 | C4 | 111.2° | 107.9° |
| S1 | C5 | C6 | 124.5° | 126.0° |
| C27 | C2 | N3 | 123.9° | 124.9° |
| C2 | C27 | O28 | 119.1° | 109.5° |
| C2 | C27 | C29 | 110.9° | 109.5° |
| C2 | C27 | H27 | 104.2° | 109.5° |
| C2 | N3 | C7' | 126.6° | 121.4° |
| C2 | N3 | C4 | 109.9° | 117.2° |
| C7' | N3 | C4 | 123.5° | 121.4° |
| N3 | C7' | C5' | 115.0° | 109.5° |
| N3 | C7' | H7' | 108.1° | 109.5° |
| N3 | C7' | H7'A | 108.1° | 109.4° |
| N3 | C4 | C5 | 112.2° | 114.5° |
| N3 | C4 | CM4 | 122.3° | 122.7° |
| C5 | C4 | CM4 | 125.1° | 122.8° |
| C4 | C5 | C6 | 124.3° | 126.0° |
| C4 | CM4 | HM4 | 109.5° | 109.5° |
| C4 | CM4 | HM4A | 109.5° | 109.4° |
| C4 | CM4 | HM4B | 109.5° | 109.5° |
| C5 | C6 | C7 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C7 | C6 | H6A | 109.5° | 109.4° |
| C6 | C7 | O7 | 113.0° | 109.5° |
| C6 | C7 | H7 | 108.6° | 109.5° |
| C6 | C7 | H7A | 108.6° | 109.4° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| O7 | C7 | H7 | 108.6° | 109.5° |
| O7 | C7 | H7A | 108.6° | 109.5° |
| C7 | O7 | PA | 120.6° | 123.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| O7 | PA | O3A | 100.1° | 109.5° |
| O7 | PA | O1A | 116.0° | 109.5° |
| O7 | PA | O2A | 101.6° | 109.5° |
| O3A | PA | O1A | 120.4° | 109.5° |
| O3A | PA | O2A | 97.9° | 109.5° |
| PA | O3A | PB | 161.3° | 134.0° |
| O1A | PA | O2A | 117.4° | 109.5° |
| PA | O2A | HO2A | 109.5° | 114.0° |
| O3B | PB | O2B | 112.1° | 109.5° |
| O3B | PB | O3A | 101.6° | 109.5° |
| O3B | PB | O1B | 115.4° | 109.4° |
| O2B | PB | O3A | 105.6° | 109.5° |
| O2B | PB | O1B | 114.0° | 109.5° |
| PB | O2B | HO2B | 109.5° | 114.0° |
| O3A | PB | O1B | 106.8° | 109.5° |
| PB | O1B | HO1B | 109.5° | 114.0° |
| C2' | N1' | C6' | 115.9° | 121.0° |
| N1' | C2' | N3' | 125.6° | 121.8° |
| N1' | C2' | CM2 | 117.3° | 119.1° |
| N1' | C6' | C5' | 124.6° | 119.2° |
| N1' | C6' | H6' | 117.7° | 120.4° |
| N3' | C2' | CM2 | 117.0° | 119.1° |
| C2' | N3' | C4' | 117.8° | 120.7° |
| C2' | CM2 | HM2 | 109.5° | 109.5° |
| C2' | CM2 | HM2A | 109.5° | 109.5° |
| C2' | CM2 | HM2B | 109.5° | 109.5° |
| O28 | C27 | C29 | 111.1° | 109.5° |
| O28 | C27 | H27 | 105.5° | 109.4° |
| C27 | O28 | HO28 | 109.5° | 114.0° |
| C29 | C27 | H27 | 104.5° | 109.4° |
| C27 | C29 | H29 | 109.5° | 109.5° |
| C27 | C29 | H29A | 109.4° | 109.4° |
| C27 | C29 | H29B | 109.5° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.4° |
| N3' | C4' | N4' | 116.7° | 120.5° |
| N3' | C4' | C5' | 120.9° | 118.9° |
| N4' | C4' | C5' | 122.3° | 120.5° |
| C4' | N4' | HN4' | 109.5° | 119.9° |
| C4' | N4' | HN4A | 109.5° | 120.0° |
| C4' | C5' | C7' | 125.7° | 120.8° |
| C4' | C5' | C6' | 115.1° | 118.4° |
| HN4' | N4' | HN4A | 109.4° | 120.1° |
| C7' | C5' | C6' | 119.2° | 120.8° |
| C5' | C7' | H7' | 108.1° | 109.5° |
| C5' | C7' | H7'A | 108.1° | 109.5° |
| C5' | C6' | H6' | 117.7° | 120.4° |
| H7' | C7' | H7'A | 109.4° | 109.5° |
| HM2 | CM2 | HM2A | 109.5° | 109.4° |
| HM2 | CM2 | HM2B | 109.4° | 109.5° |
| HM2A | CM2 | HM2B | 109.5° | 109.5° |
| HM4 | CM4 | HM4A | 109.5° | 109.4° |
| HM4 | CM4 | HM4B | 109.5° | 109.5° |
| HM4A | CM4 | HM4B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C27 | N3 | 165.6° | 180.0° |
| S1 | C2 | N3 | C7' | 172.9° | 180.0° |
| S1 | C2 | N3 | C4 | 5.4° | 0.0° |
| C2 | S1 | C5 | C4 | 1.6° | 0.0° |
| C2 | S1 | C5 | C6 | 177.5° | 180.0° |
| S1 | C2 | C27 | O28 | 129.6° | 45.0° |
| S1 | C2 | C27 | C29 | 99.5° | 75.0° |
| S1 | C2 | C27 | H27 | 12.4° | 165.0° |
| C5 | S1 | C2 | C27 | 163.1° | 180.0° |
| C5 | S1 | C2 | N3 | 4.0° | 0.0° |
| S1 | C5 | C4 | N3 | 1.5° | 0.1° |
| S1 | C5 | C4 | C6 | 179.0° | 180.0° |
| S1 | C5 | C4 | CM4 | 171.4° | 180.0° |
| S1 | C5 | C6 | C7 | 61.0° | 90.0° |
| S1 | C5 | C6 | H6 | 59.0° | 30.0° |
| S1 | C5 | C6 | H6A | 179.0° | 150.0° |
| C27 | C2 | N3 | C7' | 20.1° | 0.0° |
| C27 | C2 | N3 | C4 | 161.6° | 180.0° |
| C2 | C27 | O28 | C29 | 130.8° | 120.1° |
| C2 | C27 | O28 | H27 | 116.5° | 120.0° |
| C2 | C27 | C29 | H27 | 111.7° | 120.0° |
| C2 | C27 | O28 | HO28 | 180.0° | 180.0° |
| C2 | C27 | C29 | H29 | 180.0° | 180.0° |
| C2 | C27 | C29 | H29A | 60.0° | 60.0° |
| C2 | C27 | C29 | H29B | 60.0° | 60.0° |
| C2 | N3 | C7' | C4 | 178.1° | 180.0° |
| C2 | N3 | C4 | C5 | 4.3° | 0.0° |
| C2 | N3 | C4 | CM4 | 168.8° | 180.0° |
| N3 | C2 | C27 | O28 | 64.9° | 135.0° |
| N3 | C2 | C27 | C29 | 66.0° | 105.0° |
| N3 | C2 | C27 | H27 | 178.0° | 15.0° |
| C2 | N3 | C7' | C5' | 106.4° | 87.2° |
| C2 | N3 | C7' | H7' | 132.7° | 32.7° |
| C2 | N3 | C7' | H7'A | 14.4° | 152.7° |
| C7' | N3 | C4 | C5 | 174.1° | 180.0° |
| C7' | N3 | C4 | CM4 | 12.8° | 0.0° |
| N3 | C7' | C5' | C4' | 65.5° | 174.4° |
| N3 | C7' | C5' | H7' | 120.8° | 120.0° |
| N3 | C7' | C5' | H7'A | 120.8° | 120.0° |
| N3 | C7' | C5' | C6' | 114.1° | 5.6° |
| N3 | C7' | H7' | H7'A | 117.5° | 120.0° |
| N3 | C4 | C5 | CM4 | 172.8° | 180.0° |
| N3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | N3 | C7' | C5' | 71.7° | 92.7° |
| C4 | N3 | C7' | H7' | 49.1° | 147.3° |
| C4 | N3 | C7' | H7'A | 167.5° | 27.3° |
| N3 | C4 | CM4 | HM4 | 93.7° | 89.6° |
| N3 | C4 | CM4 | HM4A | 146.3° | 150.5° |
| N3 | C4 | CM4 | HM4B | 26.3° | 30.5° |
| C4 | C5 | C6 | C7 | 120.1° | 90.0° |
| C4 | C5 | C6 | H6 | 119.9° | 149.9° |
| C4 | C5 | C6 | H6A | 0.1° | 29.9° |
| C5 | C4 | CM4 | HM4 | 94.1° | 90.4° |
| C5 | C4 | CM4 | HM4A | 25.9° | 29.6° |
| C5 | C4 | CM4 | HM4B | 145.8° | 149.6° |
| CM4 | C4 | C5 | C6 | 7.7° | 0.0° |
| C4 | CM4 | HM4 | HM4A | 120.0° | 120.0° |
| C4 | CM4 | HM4 | HM4B | 120.0° | 120.1° |
| C4 | CM4 | HM4A | HM4B | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6A | 120.0° | 120.0° |
| C5 | C6 | C7 | O7 | 164.8° | 180.0° |
| C5 | C6 | C7 | H7 | 44.2° | 60.0° |
| C5 | C6 | C7 | H7A | 74.7° | 60.0° |
| C7 | C6 | H6 | H6A | 120.0° | 120.0° |
| C6 | C7 | O7 | H7 | 120.5° | 120.0° |
| C6 | C7 | O7 | H7A | 120.5° | 120.0° |
| C6 | C7 | H7 | H7A | 118.4° | 120.0° |
| C6 | C7 | O7 | PA | 177.5° | 180.0° |
| H6 | C6 | C7 | O7 | 75.2° | 60.0° |
| H6 | C6 | C7 | H7 | 164.2° | 180.0° |
| H6 | C6 | C7 | H7A | 45.3° | 60.0° |
| H6A | C6 | C7 | O7 | 44.8° | 60.0° |
| H6A | C6 | C7 | H7 | 75.8° | 60.0° |
| H6A | C6 | C7 | H7A | 165.3° | 180.0° |
| O7 | C7 | H7 | H7A | 118.4° | 120.0° |
| C7 | O7 | PA | O3A | 53.8° | 175.0° |
| C7 | O7 | PA | O1A | 77.5° | 55.0° |
| C7 | O7 | PA | O2A | 154.1° | 65.0° |
| H7 | C7 | O7 | PA | 61.9° | 60.0° |
| H7A | C7 | O7 | PA | 57.0° | 60.0° |
| O7 | PA | O3A | O1A | 128.4° | 120.0° |
| O7 | PA | O3A | O2A | 103.3° | 120.0° |
| O7 | PA | O1A | O2A | 120.2° | 120.0° |
| O7 | PA | O3A | PB | 70.9° | 160.0° |
| O7 | PA | O2A | HO2A | 127.5° | 60.0° |
| O3A | PA | O1A | O2A | 118.9° | 120.0° |
| PA | O3A | PB | O3B | 100.5° | 45.0° |
| PA | O3A | PB | O2B | 142.4° | 75.0° |
| PA | O3A | PB | O1B | 20.8° | 165.0° |
| O3A | PA | O2A | HO2A | 130.4° | 60.0° |
| O1A | PA | O3A | PB | 160.7° | 40.0° |
| O1A | PA | O2A | HO2A | 0.0° | 180.0° |
| O2A | PA | O3A | PB | 32.4° | 80.0° |
| O3B | PB | O2B | O3A | 109.8° | 120.0° |
| O3B | PB | O2B | O1B | 133.4° | 119.9° |
| O3B | PB | O3A | O1B | 121.2° | 120.0° |
| O3B | PB | O1B | HO1B | 0.0° | 60.0° |
| O3B | PB | O2B | HO2B | 0.0° | 180.0° |
| O2B | PB | O3A | O1B | 121.6° | 120.0° |
| O2B | PB | O1B | HO1B | 131.9° | 60.0° |
| O3A | PB | O1B | HO1B | 112.0° | 180.0° |
| O3A | PB | O2B | HO2B | 109.7° | 60.0° |
| O1B | PB | O2B | HO2B | 133.4° | 60.1° |
| N1' | C2' | N3' | CM2 | 177.8° | 180.0° |
| N1' | C2' | N3' | C4' | 1.4° | 0.1° |
| C2' | N1' | C6' | C5' | 0.0° | 0.0° |
| C2' | N1' | C6' | H6' | 180.0° | 179.9° |
| N1' | C2' | CM2 | HM2 | 0.0° | 90.1° |
| N1' | C2' | CM2 | HM2A | 120.0° | 150.0° |
| N1' | C2' | CM2 | HM2B | 120.0° | 30.0° |
| C6' | N1' | C2' | N3' | 1.1° | 0.0° |
| C6' | N1' | C2' | CM2 | 176.7° | 180.0° |
| N1' | C6' | C5' | C4' | 0.5° | 0.0° |
| N1' | C6' | C5' | C7' | 179.1° | 180.0° |
| N1' | C6' | C5' | H6' | 180.0° | 179.9° |
| C2' | N3' | C4' | N4' | 176.3° | 180.0° |
| C2' | N3' | C4' | C5' | 0.7° | 0.0° |
| N3' | C2' | CM2 | HM2 | 178.0° | 90.0° |
| N3' | C2' | CM2 | HM2A | 62.0° | 30.0° |
| N3' | C2' | CM2 | HM2B | 58.0° | 150.0° |
| CM2 | C2' | N3' | C4' | 176.4° | 180.0° |
| C2' | CM2 | HM2 | HM2A | 120.0° | 120.0° |
| C2' | CM2 | HM2 | HM2B | 120.0° | 120.1° |
| C2' | CM2 | HM2A | HM2B | 120.0° | 120.0° |
| O28 | C27 | C29 | H27 | 113.4° | 119.9° |
| O28 | C27 | C29 | H29 | 45.1° | 59.9° |
| O28 | C27 | C29 | H29A | 74.9° | 60.1° |
| O28 | C27 | C29 | H29B | 165.1° | 180.0° |
| C29 | C27 | O28 | HO28 | 49.2° | 59.9° |
| C27 | C29 | H29 | H29A | 120.0° | 120.0° |
| C27 | C29 | H29 | H29B | 120.0° | 120.0° |
| C27 | C29 | H29A | H29B | 120.0° | 120.0° |
| H27 | C27 | O28 | HO28 | 63.5° | 60.0° |
| H27 | C27 | C29 | H29 | 68.3° | 60.0° |
| H27 | C27 | C29 | H29A | 171.7° | 180.0° |
| H27 | C27 | C29 | H29B | 51.7° | 60.1° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
| N3' | C4' | N4' | C5' | 177.0° | 179.9° |
| N3' | C4' | N4' | HN4' | 0.0° | 6.4° |
| N3' | C4' | N4' | HN4A | 120.0° | 173.7° |
| N3' | C4' | C5' | C7' | 179.4° | 180.0° |
| N3' | C4' | C5' | C6' | 0.2° | 0.0° |
| C4' | N4' | HN4' | HN4A | 120.0° | 179.9° |
| N4' | C4' | C5' | C7' | 2.5° | 0.0° |
| N4' | C4' | C5' | C6' | 177.1° | 179.9° |
| C5' | C4' | N4' | HN4' | 177.1° | 173.7° |
| C5' | C4' | N4' | HN4A | 63.0° | 6.2° |
| C4' | C5' | C7' | C6' | 179.6° | 180.0° |
| C4' | C5' | C6' | H6' | 179.5° | 179.9° |
| C4' | C5' | C7' | H7' | 173.7° | 54.4° |
| C4' | C5' | C7' | H7'A | 55.3° | 65.6° |
| C7' | C5' | C6' | H6' | 0.9° | 0.1° |
| C5' | C7' | H7' | H7'A | 117.5° | 120.1° |
| C6' | C5' | C7' | H7' | 6.8° | 125.6° |
| C6' | C5' | C7' | H7'A | 125.1° | 114.4° |
| HM2 | CM2 | HM2A | HM2B | 119.9° | 120.0° |
| HM4 | CM4 | HM4A | HM4B | 120.0° | 120.0° |
