THD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1' | C2' | doub | 1.32Å | 1.35Å | Aromatic |
| N1' | C6' | sing | 1.32Å | 1.39Å | Aromatic |
| C2' | CM2 | sing | 1.51Å | 1.45Å | |
| C2' | N3' | sing | 1.32Å | 1.33Å | Aromatic |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| CM2 | HM22 | sing | 1.09Å | 1.11Å | |
| CM2 | HM23 | sing | 1.09Å | 1.12Å | |
| N3' | C4' | doub | 1.33Å | 1.40Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.33Å | |
| C4' | C5' | sing | 1.40Å | 1.46Å | Aromatic |
| N4' | H4'1 | sing | 0.97Å | 1.10Å | |
| N4' | H4'2 | sing | 0.97Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.37Å | Aromatic |
| C5' | C7' | sing | 1.51Å | 1.54Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C7' | N3 | sing | 1.46Å | 1.56Å | |
| C7' | H7'1 | sing | 1.09Å | 1.12Å | |
| C7' | H7'2 | sing | 1.09Å | 1.12Å | |
| N3 | C2 | sing | 1.40Å | 1.40Å | |
| N3 | C4 | sing | 1.37Å | 1.35Å | |
| C2 | S1 | sing | 1.79Å | 1.72Å | |
| C2 | C8 | doub | 1.34Å | 1.27Å | |
| S1 | C5 | sing | 1.78Å | 1.69Å | |
| C5 | C4 | doub | 1.33Å | 1.37Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | CM4 | sing | 1.51Å | 1.49Å | |
| CM4 | HM41 | sing | 1.09Å | 1.12Å | |
| CM4 | HM42 | sing | 1.09Å | 1.11Å | |
| CM4 | HM43 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.47Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| C7 | O7 | sing | 1.43Å | 1.43Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| O7 | PA | sing | 1.61Å | 1.54Å | |
| PA | O1A | sing | 1.61Å | 1.51Å | |
| PA | O2A | doub | 1.48Å | 1.43Å | |
| PA | O3A | sing | 1.61Å | 1.61Å | |
| O1A | HO1A | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.61Å | |
| PB | O1B | doub | 1.48Å | 1.45Å | |
| PB | O2B | sing | 1.61Å | 1.46Å | |
| PB | O3B | sing | 1.61Å | 1.48Å | |
| O2B | HO2B | sing | 0.97Å | 0.95Å | |
| O3B | HO3B | sing | 0.97Å | 0.95Å | |
| C8 | O9 | sing | 1.37Å | 1.25Å | |
| C8 | C9 | sing | 1.51Å | 1.45Å | |
| O9 | H9 | sing | 0.97Å | 0.95Å | |
| C9 | O10 | sing | 1.43Å | 1.41Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | N1' | C6' | 120.4° | 121.0° |
| N1' | C2' | CM2 | 118.4° | 119.1° |
| N1' | C2' | N3' | 120.8° | 121.8° |
| N1' | C6' | C5' | 123.5° | 119.2° |
| N1' | C6' | H6' | 118.3° | 120.4° |
| CM2 | C2' | N3' | 120.8° | 119.1° |
| C2' | CM2 | HM21 | 118.4° | 109.5° |
| C2' | CM2 | HM22 | 109.0° | 109.5° |
| C2' | CM2 | HM23 | 109.0° | 109.5° |
| C2' | N3' | C4' | 120.8° | 120.7° |
| HM21 | CM2 | HM22 | 109.0° | 109.4° |
| HM21 | CM2 | HM23 | 109.0° | 109.5° |
| HM22 | CM2 | HM23 | 101.1° | 109.5° |
| N3' | C4' | N4' | 114.4° | 120.5° |
| N3' | C4' | C5' | 120.8° | 118.9° |
| N4' | C4' | C5' | 124.8° | 120.6° |
| C4' | N4' | H4'1 | 114.4° | 120.0° |
| C4' | N4' | H4'2 | 124.8° | 120.0° |
| C4' | C5' | C6' | 113.7° | 118.3° |
| C4' | C5' | C7' | 125.4° | 120.8° |
| H4'1 | N4' | H4'2 | 120.8° | 120.0° |
| C6' | C5' | C7' | 120.8° | 120.8° |
| C5' | C6' | H6' | 118.3° | 120.4° |
| C5' | C7' | N3 | 109.4° | 109.5° |
| C5' | C7' | H7'1 | 112.2° | 109.5° |
| C5' | C7' | H7'2 | 112.3° | 109.4° |
| N3 | C7' | H7'1 | 112.2° | 109.5° |
| N3 | C7' | H7'2 | 112.2° | 109.5° |
| C7' | N3 | C2 | 128.2° | 121.1° |
| C7' | N3 | C4 | 120.6° | 121.2° |
| H7'1 | C7' | H7'2 | 98.2° | 109.4° |
| C2 | N3 | C4 | 111.2° | 117.7° |
| N3 | C2 | S1 | 111.1° | 101.2° |
| N3 | C2 | C8 | 116.1° | 129.4° |
| N3 | C4 | C5 | 115.0° | 120.4° |
| N3 | C4 | CM4 | 121.3° | 119.8° |
| S1 | C2 | C8 | 132.3° | 129.3° |
| C2 | S1 | C5 | 91.5° | 98.0° |
| C2 | C8 | O9 | 132.8° | 120.0° |
| C2 | C8 | C9 | 107.7° | 120.0° |
| S1 | C5 | C4 | 111.2° | 102.6° |
| S1 | C5 | C6 | 122.0° | 128.7° |
| C4 | C5 | C6 | 126.8° | 128.8° |
| C5 | C4 | CM4 | 123.7° | 119.8° |
| C5 | C6 | C7 | 116.0° | 109.5° |
| C5 | C6 | H6C1 | 109.8° | 109.5° |
| C5 | C6 | H6C2 | 109.8° | 109.4° |
| C4 | CM4 | HM41 | 121.3° | 109.5° |
| C4 | CM4 | HM42 | 108.0° | 109.5° |
| C4 | CM4 | HM43 | 108.0° | 109.5° |
| HM41 | CM4 | HM42 | 108.0° | 109.5° |
| HM41 | CM4 | HM43 | 108.0° | 109.5° |
| HM42 | CM4 | HM43 | 101.9° | 109.5° |
| C7 | C6 | H6C1 | 109.9° | 109.5° |
| C7 | C6 | H6C2 | 109.8° | 109.5° |
| C6 | C7 | O7 | 105.5° | 109.5° |
| C6 | C7 | H7C1 | 113.7° | 109.4° |
| C6 | C7 | H7C2 | 113.7° | 109.5° |
| H6C1 | C6 | H6C2 | 100.4° | 109.5° |
| O7 | C7 | H7C1 | 113.7° | 109.5° |
| O7 | C7 | H7C2 | 113.7° | 109.5° |
| C7 | O7 | PA | 117.2° | 106.8° |
| H7C1 | C7 | H7C2 | 96.8° | 109.5° |
| O7 | PA | O1A | 117.4° | 109.5° |
| O7 | PA | O2A | 96.4° | 109.5° |
| O7 | PA | O3A | 108.7° | 109.5° |
| O1A | PA | O2A | 117.8° | 109.5° |
| O1A | PA | O3A | 116.2° | 109.5° |
| PA | O1A | HO1A | 117.5° | 106.8° |
| O2A | PA | O3A | 96.9° | 109.5° |
| PA | O3A | PB | 146.0° | 106.9° |
| O3A | PB | O1B | 95.6° | 109.5° |
| O3A | PB | O2B | 105.9° | 109.6° |
| O3A | PB | O3B | 109.5° | 109.4° |
| O1B | PB | O2B | 111.7° | 109.5° |
| O1B | PB | O3B | 119.3° | 109.5° |
| O2B | PB | O3B | 112.6° | 109.4° |
| PB | O2B | HO2B | 105.9° | 106.9° |
| PB | O3B | HO3B | 109.5° | 106.9° |
| O9 | C8 | C9 | 119.5° | 120.0° |
| C8 | O9 | H9 | 132.8° | 106.8° |
| C8 | C9 | O10 | 110.0° | 109.5° |
| C8 | C9 | H9C1 | 112.0° | 109.4° |
| C8 | C9 | H9C2 | 112.0° | 109.5° |
| O10 | C9 | H9C1 | 112.0° | 109.4° |
| O10 | C9 | H9C2 | 112.0° | 109.4° |
| C9 | O10 | H10 | 110.0° | 106.9° |
| H9C1 | C9 | H9C2 | 98.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2' | CM2 | N3' | 179.9° | 179.7° |
| N1' | C2' | CM2 | HM21 | 180.0° | 90.1° |
| N1' | C2' | CM2 | HM22 | 54.7° | 150.0° |
| N1' | C2' | CM2 | HM23 | 54.7° | 30.0° |
| N1' | C2' | N3' | C4' | 0.4° | 0.6° |
| C2' | N1' | C6' | C5' | 0.1° | 0.0° |
| C2' | N1' | C6' | H6' | 179.9° | 180.0° |
| C6' | N1' | C2' | CM2 | 179.8° | 180.0° |
| C6' | N1' | C2' | N3' | 0.3° | 0.3° |
| N1' | C6' | C5' | C4' | 0.1° | 0.0° |
| N1' | C6' | C5' | H6' | 180.0° | 180.0° |
| N1' | C6' | C5' | C7' | 180.0° | 180.0° |
| C2' | CM2 | HM21 | HM22 | 125.3° | 120.0° |
| C2' | CM2 | HM21 | HM23 | 125.3° | 120.0° |
| C2' | CM2 | HM22 | HM23 | 114.7° | 120.0° |
| CM2 | C2' | N3' | C4' | 179.7° | 179.7° |
| N3' | C2' | CM2 | HM21 | 0.1° | 90.2° |
| N3' | C2' | CM2 | HM22 | 125.4° | 29.7° |
| N3' | C2' | CM2 | HM23 | 125.2° | 149.7° |
| C2' | N3' | C4' | N4' | 179.8° | 179.8° |
| C2' | N3' | C4' | C5' | 0.1° | 0.6° |
| HM21 | CM2 | HM22 | HM23 | 114.7° | 120.0° |
| N3' | C4' | N4' | C5' | 180.0° | 179.6° |
| N3' | C4' | N4' | H4'1 | 180.0° | 0.4° |
| N3' | C4' | N4' | H4'2 | 0.0° | 179.7° |
| N3' | C4' | C5' | C6' | 0.1° | 0.3° |
| N3' | C4' | C5' | C7' | 180.0° | 179.7° |
| C4' | N4' | H4'1 | H4'2 | 180.0° | 179.9° |
| N4' | C4' | C5' | C6' | 179.9° | 180.0° |
| N4' | C4' | C5' | C7' | 0.0° | 0.1° |
| C5' | C4' | N4' | H4'1 | 0.0° | 180.0° |
| C5' | C4' | N4' | H4'2 | 180.0° | 0.1° |
| C4' | C5' | C6' | C7' | 179.9° | 180.0° |
| C4' | C5' | C6' | H6' | 179.9° | 180.0° |
| C4' | C5' | C7' | N3 | 56.1° | 180.0° |
| C4' | C5' | C7' | H7'1 | 178.6° | 60.0° |
| C4' | C5' | C7' | H7'2 | 69.1° | 59.9° |
| C6' | C5' | C7' | N3 | 123.8° | 0.0° |
| C6' | C5' | C7' | H7'1 | 1.5° | 120.1° |
| C6' | C5' | C7' | H7'2 | 111.0° | 120.0° |
| C7' | C5' | C6' | H6' | 0.0° | 0.0° |
| C5' | C7' | N3 | H7'1 | 125.3° | 120.0° |
| C5' | C7' | N3 | H7'2 | 125.3° | 120.0° |
| C5' | C7' | H7'1 | H7'2 | 118.2° | 119.9° |
| C5' | C7' | N3 | C2 | 94.8° | 85.6° |
| C5' | C7' | N3 | C4 | 82.8° | 94.9° |
| N3 | C7' | H7'1 | H7'2 | 118.1° | 120.1° |
| C7' | N3 | C2 | C4 | 177.8° | 179.6° |
| C7' | N3 | C2 | S1 | 176.6° | 180.0° |
| C7' | N3 | C2 | C8 | 10.1° | 0.4° |
| C7' | N3 | C4 | C5 | 177.3° | 180.0° |
| C7' | N3 | C4 | CM4 | 2.8° | 0.1° |
| H7'1 | C7' | N3 | C2 | 139.9° | 154.4° |
| H7'1 | C7' | N3 | C4 | 42.5° | 25.1° |
| H7'2 | C7' | N3 | C2 | 30.4° | 34.4° |
| H7'2 | C7' | N3 | C4 | 151.9° | 145.2° |
| N3 | C2 | S1 | C8 | 171.9° | 179.6° |
| N3 | C2 | S1 | C5 | 1.1° | 0.4° |
| C2 | N3 | C4 | C5 | 0.6° | 0.4° |
| C2 | N3 | C4 | CM4 | 179.2° | 179.7° |
| N3 | C2 | C8 | O9 | 0.6° | 5.1° |
| N3 | C2 | C8 | C9 | 179.3° | 174.9° |
| C4 | N3 | C2 | S1 | 1.2° | 0.5° |
| C4 | N3 | C2 | C8 | 172.1° | 180.0° |
| N3 | C4 | C5 | S1 | 0.2° | 0.0° |
| N3 | C4 | C5 | CM4 | 179.8° | 179.9° |
| N3 | C4 | C5 | C6 | 179.8° | 180.0° |
| N3 | C4 | CM4 | HM41 | 180.0° | 180.0° |
| N3 | C4 | CM4 | HM42 | 54.8° | 60.0° |
| N3 | C4 | CM4 | HM43 | 54.7° | 60.0° |
| C2 | S1 | C5 | C4 | 0.8° | 0.2° |
| C2 | S1 | C5 | C6 | 179.7° | 179.8° |
| S1 | C2 | C8 | O9 | 171.0° | 174.4° |
| S1 | C2 | C8 | C9 | 9.1° | 5.7° |
| C8 | C2 | S1 | C5 | 170.8° | 179.9° |
| C2 | C8 | O9 | C9 | 179.8° | 179.9° |
| C2 | C8 | O9 | H9 | 180.0° | 115.2° |
| C2 | C8 | C9 | O10 | 113.3° | 120.0° |
| C2 | C8 | C9 | H9C1 | 12.0° | 120.1° |
| C2 | C8 | C9 | H9C2 | 121.5° | 0.0° |
| S1 | C5 | C4 | C6 | 179.5° | 180.0° |
| S1 | C5 | C4 | CM4 | 180.0° | 180.0° |
| S1 | C5 | C6 | C7 | 10.0° | 90.0° |
| S1 | C5 | C6 | H6C1 | 115.3° | 30.1° |
| S1 | C5 | C6 | H6C2 | 135.3° | 150.1° |
| C5 | C4 | CM4 | HM41 | 0.2° | 0.0° |
| C5 | C4 | CM4 | HM42 | 125.5° | 120.0° |
| C5 | C4 | CM4 | HM43 | 125.0° | 120.0° |
| C4 | C5 | C6 | C7 | 170.5° | 90.0° |
| C4 | C5 | C6 | H6C1 | 64.2° | 149.9° |
| C4 | C5 | C6 | H6C2 | 45.2° | 29.9° |
| C6 | C5 | C4 | CM4 | 0.4° | 0.0° |
| C5 | C6 | C7 | H6C1 | 125.3° | 120.0° |
| C5 | C6 | C7 | H6C2 | 125.3° | 119.9° |
| C5 | C6 | H6C1 | H6C2 | 115.6° | 119.9° |
| C5 | C6 | C7 | O7 | 156.0° | 180.0° |
| C5 | C6 | C7 | H7C1 | 78.7° | 60.0° |
| C5 | C6 | C7 | H7C2 | 30.7° | 60.0° |
| C4 | CM4 | HM41 | HM42 | 125.2° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 125.2° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 113.6° | 120.0° |
| HM41 | CM4 | HM42 | HM43 | 113.6° | 120.0° |
| C7 | C6 | H6C1 | H6C2 | 115.6° | 120.1° |
| C6 | C7 | O7 | H7C1 | 125.3° | 120.0° |
| C6 | C7 | O7 | H7C2 | 125.3° | 120.0° |
| C6 | C7 | H7C1 | H7C2 | 119.6° | 120.0° |
| C6 | C7 | O7 | PA | 122.7° | 180.0° |
| H6C1 | C6 | C7 | O7 | 30.8° | 60.0° |
| H6C1 | C6 | C7 | H7C1 | 156.0° | 180.0° |
| H6C1 | C6 | C7 | H7C2 | 94.5° | 60.0° |
| H6C2 | C6 | C7 | O7 | 78.7° | 60.1° |
| H6C2 | C6 | C7 | H7C1 | 46.5° | 59.9° |
| H6C2 | C6 | C7 | H7C2 | 156.0° | 179.9° |
| O7 | C7 | H7C1 | H7C2 | 119.6° | 120.0° |
| C7 | O7 | PA | O1A | 69.0° | 60.0° |
| C7 | O7 | PA | O2A | 165.0° | 60.0° |
| C7 | O7 | PA | O3A | 65.5° | 180.0° |
| H7C1 | C7 | O7 | PA | 112.1° | 60.0° |
| H7C2 | C7 | O7 | PA | 2.6° | 60.0° |
| O7 | PA | O1A | O2A | 114.6° | 120.0° |
| O7 | PA | O1A | O3A | 131.2° | 120.0° |
| O7 | PA | O2A | O3A | 109.8° | 120.0° |
| O7 | PA | O1A | HO1A | 180.0° | 60.0° |
| O7 | PA | O3A | PB | 36.7° | 180.0° |
| O1A | PA | O2A | O3A | 124.5° | 120.0° |
| O1A | PA | O3A | PB | 171.9° | 59.9° |
| O2A | PA | O1A | HO1A | 65.4° | 180.0° |
| O2A | PA | O3A | PB | 62.5° | 60.1° |
| O3A | PA | O1A | HO1A | 48.8° | 60.0° |
| PA | O3A | PB | O1B | 90.2° | 59.9° |
| PA | O3A | PB | O2B | 155.3° | 180.0° |
| PA | O3A | PB | O3B | 33.7° | 60.0° |
| O3A | PB | O1B | O2B | 109.6° | 120.1° |
| O3A | PB | O1B | O3B | 116.1° | 119.9° |
| O3A | PB | O2B | O3B | 119.6° | 119.9° |
| O3A | PB | O2B | HO2B | 180.0° | 180.0° |
| O3A | PB | O3B | HO3B | 180.0° | 60.0° |
| O1B | PB | O2B | O3B | 137.5° | 120.0° |
| O1B | PB | O2B | HO2B | 77.1° | 59.9° |
| O1B | PB | O3B | HO3B | 71.5° | 180.0° |
| O2B | PB | O3B | HO3B | 62.5° | 60.0° |
| O3B | PB | O2B | HO2B | 60.4° | 60.1° |
| O9 | C8 | C9 | O10 | 66.6° | 60.0° |
| O9 | C8 | C9 | H9C1 | 168.1° | 60.0° |
| O9 | C8 | C9 | H9C2 | 58.6° | 180.0° |
| C9 | C8 | O9 | H9 | 0.2° | 64.9° |
| C8 | C9 | O10 | H9C1 | 125.3° | 120.0° |
| C8 | C9 | O10 | H9C2 | 125.3° | 120.0° |
| C8 | C9 | H9C1 | H9C2 | 117.9° | 120.1° |
| C8 | C9 | O10 | H10 | 180.0° | 180.0° |
| O10 | C9 | H9C1 | H9C2 | 117.9° | 120.0° |
| H9C1 | C9 | O10 | H10 | 54.7° | 60.0° |
| H9C2 | C9 | O10 | H10 | 54.8° | 60.0° |
