HTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | S1 | sing | 1.83Å | 1.86Å | |
| C5 | S1 | sing | 1.78Å | 1.73Å | |
| N3 | C2 | sing | 1.49Å | 1.42Å | |
| N4' | C2 | sing | 1.47Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7, | N3 | sing | 1.48Å | 1.47Å | |
| C4 | N3 | sing | 1.38Å | 1.42Å | |
| CM4 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.31Å | 1.37Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O7 | PA | sing | 1.61Å | 1.56Å | |
| O1A | PA | doub | 1.48Å | 1.34Å | |
| O2A | PA | sing | 1.61Å | 1.50Å | |
| PA | O3A | sing | 1.61Å | 1.60Å | |
| O3A | PB | sing | 1.61Å | 1.59Å | |
| O1B | PB | doub | 1.48Å | 1.51Å | |
| PB | O2B | sing | 1.61Å | 1.47Å | |
| PB | O3B | sing | 1.61Å | 1.48Å | |
| N1, | C6, | doub | 1.33Å | 1.35Å | Aromatic |
| N1, | C2, | sing | 1.32Å | 1.35Å | Aromatic |
| CM2 | C2, | sing | 1.51Å | 1.53Å | |
| C2, | N3, | doub | 1.32Å | 1.32Å | Aromatic |
| O2A | HO2A | sing | 0.97Å | 0.95Å | |
| O2B | HO2B | sing | 0.97Å | 0.95Å | |
| N3, | C4, | sing | 1.33Å | 1.36Å | Aromatic |
| O3B | HO3B | sing | 0.97Å | 0.95Å | |
| C4, | N4' | sing | 1.39Å | 1.37Å | |
| N4' | HN4' | sing | 0.97Å | 1.00Å | |
| C5, | C4, | doub | 1.39Å | 1.41Å | Aromatic |
| C6, | C5, | sing | 1.38Å | 1.38Å | Aromatic |
| C5, | C7, | sing | 1.53Å | 1.52Å | |
| 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 | 81.2° | 96.0° |
| S1 | C2 | N3 | 101.8° | 102.1° |
| S1 | C2 | N4' | 134.0° | 109.7° |
| S1 | C2 | H2 | 104.9° | 112.6° |
| S1 | C5 | C4 | 109.6° | 106.2° |
| S1 | C5 | C6 | 117.9° | 126.9° |
| N3 | C2 | N4' | 121.6° | 106.5° |
| N3 | C2 | H2 | 133.5° | 112.7° |
| C2 | N3 | C7, | 116.3° | 119.7° |
| C2 | N3 | C4 | 94.7° | 113.8° |
| N4' | C2 | H2 | 56.7° | 112.5° |
| C2 | N4' | C4, | 109.1° | 118.7° |
| C2 | N4' | HN4' | 109.6° | 120.6° |
| C7, | N3 | C4 | 113.1° | 126.5° |
| N3 | C7, | C5, | 109.7° | 107.4° |
| N3 | C7, | H7, | 109.4° | 110.5° |
| N3 | C7, | H7,A | 109.4° | 109.4° |
| N3 | C4 | CM4 | 125.7° | 119.2° |
| N3 | C4 | C5 | 114.0° | 121.6° |
| CM4 | C4 | C5 | 119.8° | 119.2° |
| C4 | CM4 | HM4 | 109.5° | 109.5° |
| C4 | CM4 | HM4A | 109.5° | 109.4° |
| C4 | CM4 | HM4B | 109.5° | 109.5° |
| C4 | C5 | C6 | 132.5° | 126.9° |
| C5 | C6 | C7 | 108.4° | 109.4° |
| C5 | C6 | H6 | 109.8° | 109.5° |
| C5 | C6 | H6A | 109.8° | 109.4° |
| C7 | C6 | H6 | 109.8° | 109.5° |
| C7 | C6 | H6A | 109.9° | 109.5° |
| C6 | C7 | O7 | 101.5° | 109.4° |
| C6 | C7 | H7 | 112.2° | 109.5° |
| C6 | C7 | H7A | 112.2° | 109.5° |
| H6 | C6 | H6A | 109.1° | 109.5° |
| O7 | C7 | H7 | 112.2° | 109.5° |
| O7 | C7 | H7A | 112.2° | 109.5° |
| C7 | O7 | PA | 116.2° | 123.0° |
| H7 | C7 | H7A | 106.6° | 109.5° |
| O7 | PA | O1A | 111.8° | 109.5° |
| O7 | PA | O2A | 108.0° | 109.5° |
| O7 | PA | O3A | 98.3° | 109.5° |
| O1A | PA | O2A | 122.8° | 109.4° |
| O1A | PA | O3A | 101.6° | 109.5° |
| O2A | PA | O3A | 111.5° | 109.5° |
| PA | O2A | HO2A | 109.5° | 114.0° |
| PA | O3A | PB | 128.5° | 134.0° |
| O3A | PB | O1B | 113.0° | 109.5° |
| O3A | PB | O2B | 103.8° | 109.5° |
| O3A | PB | O3B | 112.3° | 109.5° |
| O1B | PB | O2B | 103.8° | 109.4° |
| O1B | PB | O3B | 111.7° | 109.5° |
| O2B | PB | O3B | 111.7° | 109.4° |
| PB | O2B | HO2B | 109.5° | 114.0° |
| PB | O3B | HO3B | 109.5° | 114.0° |
| C6, | N1, | C2, | 121.5° | 121.0° |
| N1, | C6, | C5, | 118.7° | 119.1° |
| N1, | C6, | H6, | 120.6° | 120.4° |
| N1, | C2, | CM2 | 118.8° | 119.1° |
| N1, | C2, | N3, | 121.3° | 121.9° |
| CM2 | C2, | N3, | 119.8° | 119.1° |
| C2, | CM2 | HM2 | 109.5° | 109.5° |
| C2, | CM2 | HM2A | 109.5° | 109.5° |
| C2, | CM2 | HM2B | 109.5° | 109.5° |
| C2, | N3, | C4, | 120.0° | 120.7° |
| N3, | C4, | N4' | 123.5° | 119.1° |
| N3, | C4, | C5, | 119.8° | 118.9° |
| C4, | N4' | HN4' | 109.6° | 120.7° |
| N4' | C4, | C5, | 116.6° | 122.1° |
| C4, | C5, | C6, | 118.5° | 118.5° |
| C4, | C5, | C7, | 124.7° | 122.1° |
| C6, | C5, | C7, | 116.8° | 119.4° |
| C5, | C6, | H6, | 120.6° | 120.5° |
| C5, | C7, | H7, | 109.4° | 109.8° |
| C5, | C7, | H7,A | 109.4° | 109.8° |
| H7, | C7, | H7,A | 109.6° | 109.8° |
| HM2 | CM2 | HM2A | 109.5° | 109.5° |
| HM2 | CM2 | HM2B | 109.4° | 109.4° |
| HM2A | CM2 | HM2B | 109.5° | 109.5° |
| HM4 | CM4 | HM4A | 109.5° | 109.5° |
| HM4 | CM4 | HM4B | 109.4° | 109.4° |
| HM4A | CM4 | HM4B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | N4' | 163.8° | 115.1° |
| S1 | C2 | N3 | H2 | 124.0° | 121.1° |
| S1 | C2 | N4' | H2 | 78.1° | 126.2° |
| S1 | C2 | N3 | C7, | 179.5° | 172.8° |
| S1 | C2 | N3 | C4 | 60.9° | 5.3° |
| C2 | S1 | C5 | C4 | 24.4° | 2.4° |
| C2 | S1 | C5 | C6 | 153.4° | 177.6° |
| S1 | C2 | N4' | C4, | 153.4° | 151.6° |
| S1 | C2 | N4' | HN4' | 86.6° | 28.5° |
| C5 | S1 | C2 | N3 | 51.9° | 4.3° |
| C5 | S1 | C2 | N4' | 147.5° | 117.0° |
| C5 | S1 | C2 | H2 | 89.7° | 116.9° |
| S1 | C5 | C4 | N3 | 7.8° | 0.6° |
| S1 | C5 | C4 | CM4 | 179.7° | 179.3° |
| S1 | C5 | C4 | C6 | 177.4° | 180.0° |
| S1 | C5 | C6 | C7 | 55.9° | 85.0° |
| S1 | C5 | C6 | H6 | 64.1° | 35.0° |
| S1 | C5 | C6 | H6A | 175.9° | 155.0° |
| N3 | C2 | N4' | H2 | 124.2° | 124.0° |
| C2 | N3 | C7, | C4 | 108.1° | 177.8° |
| C2 | N3 | C4 | CM4 | 142.4° | 175.6° |
| C2 | N3 | C4 | C5 | 45.5° | 4.3° |
| N3 | C2 | N4' | C4, | 49.0° | 41.8° |
| N3 | C2 | N4' | HN4' | 71.0° | 138.3° |
| C2 | N3 | C7, | C5, | 20.2° | 42.9° |
| C2 | N3 | C7, | H7, | 140.2° | 76.8° |
| C2 | N3 | C7, | H7,A | 99.8° | 162.1° |
| N4' | C2 | N3 | C7, | 16.7° | 57.7° |
| N4' | C2 | N3 | C4 | 135.4° | 120.4° |
| C2 | N4' | C4, | N3, | 145.1° | 162.9° |
| C2 | N4' | C4, | HN4' | 120.0° | 179.9° |
| C2 | N4' | C4, | C5, | 38.9° | 17.5° |
| H2 | C2 | N3 | C7, | 55.5° | 66.2° |
| H2 | C2 | N3 | C4 | 63.2° | 115.8° |
| H2 | C2 | N4' | C4, | 75.2° | 82.2° |
| H2 | C2 | N4' | HN4' | 164.7° | 97.7° |
| C7, | N3 | C4 | CM4 | 21.2° | 6.5° |
| C7, | N3 | C4 | C5 | 166.8° | 173.6° |
| N3 | C7, | C5, | C4, | 29.8° | 12.8° |
| N3 | C7, | C5, | C6, | 149.1° | 168.1° |
| N3 | C7, | C5, | H7, | 120.0° | 120.2° |
| N3 | C7, | C5, | H7,A | 120.0° | 118.9° |
| N3 | C7, | H7, | H7,A | 119.9° | 120.9° |
| N3 | C4 | CM4 | C5 | 171.6° | 180.0° |
| N3 | C4 | C5 | C6 | 174.9° | 179.3° |
| C4 | N3 | C7, | C5, | 87.9° | 134.9° |
| C4 | N3 | C7, | H7, | 32.1° | 105.4° |
| C4 | N3 | C7, | H7,A | 152.1° | 15.7° |
| N3 | C4 | CM4 | HM4 | 180.0° | 90.0° |
| N3 | C4 | CM4 | HM4A | 60.0° | 150.0° |
| N3 | C4 | CM4 | HM4B | 60.0° | 30.0° |
| CM4 | C4 | C5 | C6 | 2.3° | 0.7° |
| C4 | CM4 | HM4 | HM4A | 120.0° | 120.0° |
| C4 | CM4 | HM4 | HM4B | 120.0° | 120.0° |
| C4 | CM4 | HM4A | HM4B | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 121.3° | 95.0° |
| C4 | C5 | C6 | H6 | 118.8° | 145.0° |
| C4 | C5 | C6 | H6A | 1.2° | 25.0° |
| C5 | C4 | CM4 | HM4 | 8.4° | 90.0° |
| C5 | C4 | CM4 | HM4A | 111.6° | 30.0° |
| C5 | C4 | CM4 | HM4B | 128.3° | 150.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 119.9° |
| C5 | C6 | H6 | H6A | 120.4° | 119.9° |
| C5 | C6 | C7 | O7 | 172.8° | 180.0° |
| C5 | C6 | C7 | H7 | 67.2° | 60.0° |
| C5 | C6 | C7 | H7A | 52.8° | 60.0° |
| C7 | C6 | H6 | H6A | 120.5° | 120.1° |
| C6 | C7 | O7 | H7 | 120.0° | 120.0° |
| C6 | C7 | O7 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 123.2° | 120.0° |
| C6 | C7 | O7 | PA | 174.4° | 180.0° |
| H6 | C6 | C7 | O7 | 52.8° | 60.0° |
| H6 | C6 | C7 | H7 | 172.8° | 180.0° |
| H6 | C6 | C7 | H7A | 67.2° | 60.0° |
| H6A | C6 | C7 | O7 | 67.2° | 60.0° |
| H6A | C6 | C7 | H7 | 52.8° | 59.9° |
| H6A | C6 | C7 | H7A | 172.8° | 180.0° |
| O7 | C7 | H7 | H7A | 123.2° | 120.1° |
| C7 | O7 | PA | O1A | 20.6° | 54.9° |
| C7 | O7 | PA | O2A | 158.7° | 65.0° |
| C7 | O7 | PA | O3A | 85.4° | 174.9° |
| H7 | C7 | O7 | PA | 65.6° | 60.1° |
| H7A | C7 | O7 | PA | 54.4° | 60.0° |
| O7 | PA | O1A | O2A | 130.9° | 120.0° |
| O7 | PA | O1A | O3A | 103.9° | 120.0° |
| O7 | PA | O2A | O3A | 106.9° | 120.0° |
| O7 | PA | O3A | PB | 95.8° | 160.1° |
| O7 | PA | O2A | HO2A | 132.4° | 60.0° |
| O1A | PA | O2A | O3A | 120.7° | 120.0° |
| O1A | PA | O3A | PB | 149.8° | 40.0° |
| O1A | PA | O2A | HO2A | 0.0° | 180.0° |
| O2A | PA | O3A | PB | 17.3° | 79.9° |
| PA | O3A | PB | O1B | 12.4° | 45.1° |
| PA | O3A | PB | O2B | 124.1° | 165.0° |
| PA | O3A | PB | O3B | 115.1° | 75.0° |
| O3A | PA | O2A | HO2A | 120.7° | 60.0° |
| O3A | PB | O1B | O2B | 111.8° | 120.0° |
| O3A | PB | O1B | O3B | 127.7° | 120.1° |
| O3A | PB | O2B | O3B | 121.2° | 120.1° |
| O3A | PB | O2B | HO2B | 118.3° | 180.0° |
| O3A | PB | O3B | HO3B | 128.1° | 59.9° |
| O1B | PB | O2B | O3B | 120.5° | 120.0° |
| O1B | PB | O2B | HO2B | 0.0° | 60.0° |
| O1B | PB | O3B | HO3B | 0.0° | 180.0° |
| O2B | PB | O3B | HO3B | 115.8° | 60.1° |
| O3B | PB | O2B | HO2B | 120.5° | 60.0° |
| C6, | N1, | C2, | CM2 | 178.5° | 179.9° |
| C6, | N1, | C2, | N3, | 3.4° | 0.2° |
| N1, | C6, | C5, | C4, | 0.6° | 0.2° |
| N1, | C6, | C5, | H6, | 180.0° | 179.9° |
| N1, | C6, | C5, | C7, | 178.4° | 178.9° |
| N1, | C2, | CM2 | N3, | 178.1° | 179.9° |
| N1, | C2, | N3, | C4, | 0.3° | 0.2° |
| C2, | N1, | C6, | C5, | 3.5° | 0.1° |
| C2, | N1, | C6, | H6, | 176.5° | 180.0° |
| N1, | C2, | CM2 | HM2 | 0.0° | 90.0° |
| N1, | C2, | CM2 | HM2A | 120.0° | 150.0° |
| N1, | C2, | CM2 | HM2B | 120.0° | 30.0° |
| CM2 | C2, | N3, | C4, | 178.3° | 179.8° |
| C2, | CM2 | HM2 | HM2A | 120.0° | 120.0° |
| C2, | CM2 | HM2 | HM2B | 120.0° | 120.0° |
| C2, | CM2 | HM2A | HM2B | 120.0° | 120.0° |
| C2, | N3, | C4, | N4' | 178.5° | 179.7° |
| C2, | N3, | C4, | C5, | 2.6° | 0.1° |
| N3, | C2, | CM2 | HM2 | 178.0° | 90.0° |
| N3, | C2, | CM2 | HM2A | 61.9° | 30.0° |
| N3, | C2, | CM2 | HM2B | 58.1° | 150.0° |
| N3, | C4, | N4' | C5, | 176.0° | 179.7° |
| N3, | C4, | N4' | HN4' | 94.9° | 17.0° |
| N3, | C4, | C5, | C6, | 2.4° | 0.2° |
| N3, | C4, | C5, | C7, | 178.7° | 179.0° |
| N4' | C4, | C5, | C6, | 178.6° | 179.5° |
| N4' | C4, | C5, | C7, | 2.5° | 1.4° |
| HN4' | N4' | C4, | C5, | 81.1° | 162.6° |
| C4, | C5, | C6, | C7, | 179.0° | 179.2° |
| C4, | C5, | C6, | H6, | 179.4° | 179.9° |
| C4, | C5, | C7, | H7, | 149.7° | 107.4° |
| C4, | C5, | C7, | H7,A | 90.2° | 131.7° |
| C6, | C5, | C7, | H7, | 29.2° | 71.7° |
| C6, | C5, | C7, | H7,A | 90.9° | 49.2° |
| C7, | C5, | C6, | H6, | 1.6° | 1.0° |
| C5, | C7, | H7, | H7,A | 119.9° | 120.8° |
| HM2 | CM2 | HM2A | HM2B | 119.9° | 120.0° |
| HM4 | CM4 | HM4A | HM4B | 120.0° | 120.0° |
