THW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | O9 | sing | 1.36Å | 1.40Å | |
| C8 | C2 | sing | 1.36Å | 1.51Å | |
| O9 | H9 | sing | 0.97Å | 0.95Å | |
| C2 | S1 | sing | 1.79Å | 1.70Å | Aromatic |
| C2 | N3 | doub | 1.39Å | 1.37Å | Aromatic |
| S1 | C5 | sing | 1.79Å | 1.74Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.56Å | |
| C5 | C4 | doub | 1.33Å | 1.38Å | Aromatic |
| C5A | C5B | sing | 1.53Å | 1.52Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| C5B | O5G | sing | 1.43Å | 1.43Å | |
| C5B | H5B1 | sing | 1.09Å | 1.10Å | |
| C5B | H5B2 | sing | 1.09Å | 1.10Å | |
| O5G | PA | sing | 1.61Å | 1.60Å | |
| PA | O1A | doub | 1.61Å | 1.44Å | |
| PA | O2A | sing | 1.48Å | 1.50Å | |
| PA | O3A | sing | 1.61Å | 1.62Å | |
| O2A | H2A | sing | 5.01Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.65Å | |
| PB | O1B | doub | 1.61Å | 1.50Å | |
| PB | O2B | sing | 1.61Å | 1.55Å | |
| PB | O3B | sing | 1.48Å | 1.55Å | |
| O2B | H2B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 7.37Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.54Å | |
| C4 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C4A | H4A1 | sing | 1.09Å | 1.10Å | |
| C4A | H4A2 | sing | 1.09Å | 1.10Å | |
| C4A | H4A3 | sing | 1.09Å | 1.10Å | |
| N3 | C35 | sing | 1.46Å | 1.44Å | |
| C35 | C5' | sing | 1.51Å | 1.65Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.42Å | Aromatic |
| C5' | C4' | sing | 1.40Å | 1.43Å | Aromatic |
| C6' | N1' | sing | 1.33Å | 1.36Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| N1' | C2' | doub | 1.32Å | 1.35Å | Aromatic |
| C2' | C2A | sing | 1.51Å | 1.54Å | |
| C2' | N3' | sing | 1.32Å | 1.33Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| N3' | C4' | doub | 1.33Å | 1.38Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.34Å | |
| N4' | H4'1 | sing | 0.97Å | 1.00Å | |
| N4' | H4'2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C10 | C9 | 119.7° | 119.9° |
| C12 | C10 | H10 | 120.2° | 120.1° |
| C10 | C12 | C14 | 118.5° | 120.1° |
| C10 | C12 | H12 | 120.8° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C9 | C11 | 123.2° | 119.6° |
| C10 | C9 | C8 | 117.6° | 120.2° |
| C14 | C12 | H12 | 120.8° | 119.9° |
| C12 | C14 | C13 | 120.7° | 120.4° |
| C12 | C14 | H14 | 119.7° | 119.8° |
| C13 | C14 | H14 | 119.7° | 119.8° |
| C14 | C13 | C11 | 122.3° | 120.1° |
| C14 | C13 | H13 | 118.8° | 119.9° |
| C11 | C13 | H13 | 118.8° | 119.9° |
| C13 | C11 | C9 | 115.6° | 119.8° |
| C13 | C11 | H11 | 122.2° | 120.1° |
| C9 | C11 | H11 | 122.2° | 120.0° |
| C11 | C9 | C8 | 119.1° | 120.2° |
| C9 | C8 | O9 | 109.7° | 120.0° |
| C9 | C8 | C2 | 124.7° | 120.0° |
| O9 | C8 | C2 | 125.6° | 120.0° |
| C8 | O9 | H9 | 109.5° | 106.8° |
| C8 | C2 | S1 | 132.4° | 129.4° |
| C8 | C2 | N3 | 125.0° | 129.3° |
| S1 | C2 | N3 | 102.6° | 101.3° |
| C2 | S1 | C5 | 99.2° | 97.9° |
| C2 | N3 | C4 | 119.2° | 118.3° |
| C2 | N3 | C35 | 120.4° | 120.9° |
| S1 | C5 | C5A | 124.2° | 128.8° |
| S1 | C5 | C4 | 102.8° | 102.3° |
| C5A | C5 | C4 | 132.9° | 128.8° |
| C5 | C5A | C5B | 113.2° | 109.4° |
| C5 | C5A | H5A1 | 107.4° | 109.5° |
| C5 | C5A | H5A2 | 108.3° | 109.5° |
| C5 | C4 | C4A | 123.7° | 119.9° |
| C5 | C4 | N3 | 116.1° | 120.2° |
| C5B | C5A | H5A1 | 107.4° | 109.5° |
| C5B | C5A | H5A2 | 108.3° | 109.5° |
| C5A | C5B | O5G | 101.3° | 109.4° |
| C5A | C5B | H5B1 | 114.0° | 109.5° |
| C5A | C5B | H5B2 | 112.3° | 109.5° |
| H5A1 | C5A | H5A2 | 112.4° | 109.5° |
| O5G | C5B | H5B1 | 114.0° | 109.5° |
| O5G | C5B | H5B2 | 112.3° | 109.5° |
| C5B | O5G | PA | 114.2° | 106.8° |
| H5B1 | C5B | H5B2 | 103.4° | 109.5° |
| O5G | PA | O1A | 111.3° | 109.5° |
| O5G | PA | O2A | 105.8° | 109.5° |
| O5G | PA | O3A | 107.4° | 109.5° |
| O1A | PA | O2A | 119.3° | 109.5° |
| O1A | PA | O3A | 105.9° | 109.5° |
| O2A | PA | O3A | 106.5° | 109.4° |
| PA | O2A | H2A | 109.5° | 79.6° |
| PA | O3A | PB | 130.3° | 106.8° |
| O3A | PB | O1B | 102.5° | 109.5° |
| O3A | PB | O2B | 107.9° | 109.5° |
| O3A | PB | O3B | 105.2° | 109.4° |
| O1B | PB | O2B | 108.0° | 109.5° |
| O1B | PB | O3B | 111.6° | 109.5° |
| O2B | PB | O3B | 120.0° | 109.4° |
| PB | O2B | H2B | 109.5° | 106.8° |
| PB | O3B | H3B | 109.5° | 88.5° |
| C4A | C4 | N3 | 120.1° | 119.9° |
| C4 | C4A | H4A1 | 109.5° | 109.5° |
| C4 | C4A | H4A2 | 109.5° | 109.4° |
| C4 | C4A | H4A3 | 109.5° | 109.5° |
| C4 | N3 | C35 | 120.1° | 120.8° |
| H4A1 | C4A | H4A2 | 109.5° | 109.5° |
| H4A1 | C4A | H4A3 | 109.4° | 109.4° |
| H4A2 | C4A | H4A3 | 109.5° | 109.5° |
| N3 | C35 | C5' | 107.7° | 109.4° |
| N3 | C35 | H351 | 110.4° | 109.5° |
| N3 | C35 | H352 | 110.1° | 109.5° |
| C5' | C35 | H351 | 110.5° | 109.5° |
| C5' | C35 | H352 | 110.1° | 109.5° |
| C35 | C5' | C6' | 119.2° | 120.8° |
| C35 | C5' | C4' | 130.1° | 120.8° |
| H351 | C35 | H352 | 108.1° | 109.5° |
| C6' | C5' | C4' | 110.6° | 118.3° |
| C5' | C6' | N1' | 123.3° | 119.2° |
| C5' | C6' | H6' | 118.3° | 120.4° |
| C5' | C4' | N3' | 123.9° | 119.0° |
| C5' | C4' | N4' | 122.2° | 120.5° |
| N1' | C6' | H6' | 118.3° | 120.4° |
| C6' | N1' | C2' | 122.3° | 121.0° |
| N1' | C2' | C2A | 121.5° | 119.1° |
| N1' | C2' | N3' | 118.4° | 121.8° |
| C2A | C2' | N3' | 119.8° | 119.1° |
| C2' | C2A | H2A1 | 109.5° | 109.5° |
| C2' | C2A | H2A2 | 109.4° | 109.5° |
| C2' | C2A | H2A3 | 109.5° | 109.5° |
| C2' | N3' | C4' | 121.2° | 120.6° |
| H2A1 | C2A | H2A2 | 109.5° | 109.4° |
| H2A1 | C2A | H2A3 | 109.4° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.4° |
| N3' | C4' | N4' | 113.6° | 120.5° |
| C4' | N4' | H4'1 | 109.5° | 120.0° |
| C4' | N4' | H4'2 | 109.5° | 120.0° |
| H4'1 | N4' | H4'2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C12 | C14 | H12 | 180.0° | 180.0° |
| C10 | C12 | C14 | C13 | 2.5° | 0.0° |
| C10 | C12 | C14 | H14 | 177.5° | 180.0° |
| C12 | C10 | C9 | C11 | 0.0° | 0.3° |
| C12 | C10 | C9 | C8 | 179.8° | 180.0° |
| C9 | C10 | C12 | C14 | 1.5° | 0.0° |
| C9 | C10 | C12 | H12 | 178.5° | 180.0° |
| C10 | C9 | C11 | C13 | 0.4° | 0.5° |
| C10 | C9 | C11 | C8 | 179.8° | 179.7° |
| C10 | C9 | C11 | H11 | 179.6° | 180.0° |
| C10 | C9 | C8 | O9 | 120.5° | 3.3° |
| C10 | C9 | C8 | C2 | 60.9° | 176.7° |
| H10 | C10 | C12 | C14 | 178.5° | 180.0° |
| H10 | C10 | C12 | H12 | 1.5° | 0.0° |
| H10 | C10 | C9 | C11 | 180.0° | 179.8° |
| H10 | C10 | C9 | C8 | 0.2° | 0.0° |
| C12 | C14 | C13 | H14 | 180.0° | 180.0° |
| C12 | C14 | C13 | C11 | 2.1° | 0.3° |
| C12 | C14 | C13 | H13 | 177.9° | 179.9° |
| H12 | C12 | C14 | C13 | 177.5° | 180.0° |
| H12 | C12 | C14 | H14 | 2.5° | 0.0° |
| C14 | C13 | C11 | H13 | 180.0° | 179.8° |
| C14 | C13 | C11 | C9 | 0.6° | 0.5° |
| C14 | C13 | C11 | H11 | 179.4° | 180.0° |
| H14 | C14 | C13 | C11 | 177.9° | 179.7° |
| H14 | C14 | C13 | H13 | 2.1° | 0.1° |
| C13 | C11 | C9 | H11 | 180.0° | 179.5° |
| C13 | C11 | C9 | C8 | 179.8° | 179.8° |
| H13 | C13 | C11 | C9 | 179.4° | 179.7° |
| H13 | C13 | C11 | H11 | 0.6° | 0.2° |
| C11 | C9 | C8 | O9 | 59.2° | 177.0° |
| C11 | C9 | C8 | C2 | 119.4° | 3.0° |
| H11 | C11 | C9 | C8 | 0.2° | 0.3° |
| C9 | C8 | O9 | C2 | 178.6° | 180.0° |
| C9 | C8 | O9 | H9 | 65.2° | 175.5° |
| C9 | C8 | C2 | S1 | 3.9° | 54.9° |
| C9 | C8 | C2 | N3 | 178.8° | 124.8° |
| O9 | C8 | C2 | S1 | 174.5° | 125.2° |
| O9 | C8 | C2 | N3 | 2.8° | 55.2° |
| C2 | C8 | O9 | H9 | 113.4° | 4.5° |
| C8 | C2 | S1 | N3 | 177.8° | 179.7° |
| C8 | C2 | S1 | C5 | 174.5° | 180.0° |
| C8 | C2 | N3 | C4 | 175.6° | 180.0° |
| C8 | C2 | N3 | C35 | 10.9° | 0.2° |
| C2 | S1 | C5 | C5A | 176.3° | 179.8° |
| C2 | S1 | C5 | C4 | 3.4° | 0.2° |
| S1 | C2 | N3 | C4 | 2.4° | 0.3° |
| S1 | C2 | N3 | C35 | 171.1° | 179.9° |
| N3 | C2 | S1 | C5 | 3.3° | 0.3° |
| C2 | N3 | C4 | C5 | 0.1° | 0.2° |
| C2 | N3 | C4 | C4A | 177.1° | 179.7° |
| C2 | N3 | C4 | C35 | 173.5° | 179.7° |
| C2 | N3 | C35 | C5' | 92.4° | 88.4° |
| C2 | N3 | C35 | H351 | 28.3° | 151.6° |
| C2 | N3 | C35 | H352 | 147.6° | 31.6° |
| S1 | C5 | C5A | C4 | 179.6° | 179.9° |
| S1 | C5 | C5A | C5B | 66.0° | 90.0° |
| S1 | C5 | C5A | H5A1 | 175.6° | 30.0° |
| S1 | C5 | C5A | H5A2 | 54.0° | 150.0° |
| S1 | C5 | C4 | C4A | 179.4° | 179.9° |
| S1 | C5 | C4 | N3 | 2.5° | 0.1° |
| C5 | C5A | C5B | H5A1 | 118.4° | 120.0° |
| C5 | C5A | C5B | H5A2 | 120.0° | 120.0° |
| C5 | C5A | H5A1 | H5A2 | 119.0° | 120.1° |
| C5 | C5A | C5B | O5G | 179.0° | 180.0° |
| C5 | C5A | C5B | H5B1 | 56.1° | 60.0° |
| C5 | C5A | C5B | H5B2 | 61.0° | 60.0° |
| C5A | C5 | C4 | C4A | 0.3° | 0.1° |
| C5A | C5 | C4 | N3 | 177.2° | 180.0° |
| C4 | C5 | C5A | C5B | 114.4° | 90.1° |
| C4 | C5 | C5A | H5A1 | 4.0° | 149.9° |
| C4 | C5 | C5A | H5A2 | 125.6° | 29.9° |
| C5 | C4 | C4A | N3 | 176.8° | 179.9° |
| C5 | C4 | C4A | H4A1 | 37.0° | 85.3° |
| C5 | C4 | C4A | H4A2 | 157.0° | 34.8° |
| C5 | C4 | C4A | H4A3 | 82.9° | 154.7° |
| C5 | C4 | N3 | C35 | 173.6° | 179.9° |
| C5B | C5A | H5A1 | H5A2 | 119.0° | 120.0° |
| C5A | C5B | O5G | H5B1 | 122.9° | 120.0° |
| C5A | C5B | O5G | H5B2 | 120.0° | 120.0° |
| C5A | C5B | H5B1 | H5B2 | 122.2° | 120.0° |
| C5A | C5B | O5G | PA | 166.3° | 180.0° |
| H5A1 | C5A | C5B | O5G | 62.6° | 60.0° |
| H5A1 | C5A | C5B | H5B1 | 174.5° | NaN° |
| H5A1 | C5A | C5B | H5B2 | 57.4° | 60.0° |
| H5A2 | C5A | C5B | O5G | 59.0° | 60.0° |
| H5A2 | C5A | C5B | H5B1 | 63.9° | 60.0° |
| H5A2 | C5A | C5B | H5B2 | 179.0° | 180.0° |
| O5G | C5B | H5B1 | H5B2 | 122.2° | 120.1° |
| C5B | O5G | PA | O1A | 42.2° | 65.1° |
| C5B | O5G | PA | O2A | 173.2° | 55.0° |
| C5B | O5G | PA | O3A | 73.3° | 175.0° |
| H5B1 | C5B | O5G | PA | 43.4° | 60.1° |
| H5B2 | C5B | O5G | PA | 73.7° | 60.0° |
| O5G | PA | O1A | O2A | 123.7° | 120.0° |
| O5G | PA | O1A | O3A | 116.4° | 120.0° |
| O5G | PA | O2A | O3A | 114.1° | 120.0° |
| O5G | PA | O2A | H2A | 119.0° | 34.2° |
| O5G | PA | O3A | PB | 59.8° | 160.0° |
| O1A | PA | O2A | O3A | 119.6° | 120.0° |
| O1A | PA | O2A | H2A | 7.3° | 85.8° |
| O1A | PA | O3A | PB | 178.8° | 80.0° |
| O2A | PA | O3A | PB | 53.3° | 40.0° |
| O3A | PA | O2A | H2A | 126.9° | 154.2° |
| PA | O3A | PB | O1B | 152.9° | 80.0° |
| PA | O3A | PB | O2B | 93.2° | 160.0° |
| PA | O3A | PB | O3B | 36.1° | 40.0° |
| O3A | PB | O1B | O2B | 113.8° | 120.0° |
| O3A | PB | O1B | O3B | 112.2° | 120.0° |
| O3A | PB | O2B | O3B | 120.4° | 120.0° |
| O3A | PB | O2B | H2B | 172.4° | 180.0° |
| O3A | PB | O3B | H3B | 21.6° | 33.8° |
| O1B | PB | O2B | O3B | 129.4° | 120.0° |
| O1B | PB | O2B | H2B | 77.4° | 60.0° |
| O1B | PB | O3B | H3B | 88.9° | 86.3° |
| O2B | PB | O3B | H3B | 143.4° | 153.8° |
| O3B | PB | O2B | H2B | 52.0° | 60.0° |
| C4 | C4A | H4A1 | H4A2 | 120.0° | 120.0° |
| C4 | C4A | H4A1 | H4A3 | 120.0° | 120.0° |
| C4 | C4A | H4A2 | H4A3 | 120.0° | 120.0° |
| C4A | C4 | N3 | C35 | 9.4° | 0.1° |
| N3 | C4 | C4A | H4A1 | 146.2° | 94.6° |
| N3 | C4 | C4A | H4A2 | 26.2° | 145.4° |
| N3 | C4 | C4A | H4A3 | 93.8° | 25.4° |
| C4 | N3 | C35 | C5' | 81.0° | 91.8° |
| C4 | N3 | C35 | H351 | 158.3° | 28.2° |
| C4 | N3 | C35 | H352 | 39.0° | 148.2° |
| H4A1 | C4A | H4A2 | H4A3 | 120.0° | 120.0° |
| N3 | C35 | C5' | H351 | 120.7° | 120.0° |
| N3 | C35 | C5' | H352 | 120.0° | 120.0° |
| N3 | C35 | H351 | H352 | 120.5° | 120.0° |
| N3 | C35 | C5' | C6' | 120.5° | 88.9° |
| N3 | C35 | C5' | C4' | 58.9° | 91.2° |
| C5' | C35 | H351 | H352 | 120.5° | 120.0° |
| C35 | C5' | C6' | C4' | 179.5° | 179.9° |
| C35 | C5' | C6' | N1' | 178.5° | 180.0° |
| C35 | C5' | C6' | H6' | 1.5° | 0.1° |
| C35 | C5' | C4' | N3' | 177.4° | 179.7° |
| C35 | C5' | C4' | N4' | 3.6° | 0.1° |
| H351 | C35 | C5' | C6' | 118.8° | 31.1° |
| H351 | C35 | C5' | C4' | 61.8° | 148.8° |
| H352 | C35 | C5' | C6' | 0.4° | 151.1° |
| H352 | C35 | C5' | C4' | 178.9° | 28.8° |
| C5' | C6' | N1' | H6' | 180.0° | 180.0° |
| C5' | C6' | N1' | C2' | 2.2° | 0.0° |
| C6' | C5' | C4' | N3' | 3.2° | 0.2° |
| C6' | C5' | C4' | N4' | 177.0° | 180.0° |
| C4' | C5' | C6' | N1' | 2.0° | 0.0° |
| C4' | C5' | C6' | H6' | 178.0° | 180.0° |
| C5' | C4' | N3' | C2' | 0.3° | 0.5° |
| C5' | C4' | N3' | N4' | 174.2° | 179.8° |
| C5' | C4' | N4' | H4'1 | 61.1° | 9.2° |
| C5' | C4' | N4' | H4'2 | 178.9° | 170.8° |
| C6' | N1' | C2' | C2A | 178.8° | 180.0° |
| C6' | N1' | C2' | N3' | 5.4° | 0.3° |
| H6' | C6' | N1' | C2' | 177.8° | 180.0° |
| N1' | C2' | C2A | N3' | 173.3° | 179.7° |
| N1' | C2' | C2A | H2A1 | 109.6° | 90.0° |
| N1' | C2' | C2A | H2A2 | 130.3° | 150.0° |
| N1' | C2' | C2A | H2A3 | 10.3° | 30.0° |
| N1' | C2' | N3' | C4' | 4.1° | 0.6° |
| C2' | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
| C2' | C2A | H2A1 | H2A3 | 120.0° | 120.0° |
| C2' | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| C2A | C2' | N3' | C4' | 177.6° | 179.7° |
| N3' | C2' | C2A | H2A1 | 63.7° | 90.3° |
| N3' | C2' | C2A | H2A2 | 56.4° | 29.7° |
| N3' | C2' | C2A | H2A3 | 176.4° | 149.7° |
| C2' | N3' | C4' | N4' | 174.5° | 179.7° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| N3' | C4' | N4' | H4'1 | 113.3° | 170.6° |
| N3' | C4' | N4' | H4'2 | 6.8° | 9.4° |
| C4' | N4' | H4'1 | H4'2 | 120.0° | 180.0° |
