TRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O17 | doub | 1.42Å | 1.45Å | |
| S1 | O16 | doub | 1.42Å | 1.44Å | |
| S1 | N10 | sing | 1.67Å | 1.51Å | |
| S1 | C2 | sing | 1.77Å | 1.77Å | |
| N10 | C9 | sing | 1.48Å | 1.44Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | C18 | sing | 1.53Å | 1.54Å | |
| C9 | N8 | sing | 1.46Å | 1.46Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | CL20 | sing | 1.80Å | 1.78Å | |
| C18 | CL19 | sing | 1.80Å | 1.78Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N8 | C3 | sing | 1.39Å | 1.41Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | CL11 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | S12 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| S12 | N15 | sing | 1.66Å | 1.48Å | |
| S12 | O14 | doub | 1.42Å | 1.46Å | |
| S12 | O13 | doub | 1.42Å | 1.44Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å | |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | S1 | O16 | 122.4° | 125.7° |
| O17 | S1 | N10 | 109.5° | 106.2° |
| O17 | S1 | C2 | 104.3° | 106.2° |
| O16 | S1 | N10 | 108.0° | 106.1° |
| O16 | S1 | C2 | 110.7° | 106.1° |
| N10 | S1 | C2 | 99.5° | 104.9° |
| S1 | N10 | C9 | 119.7° | 115.8° |
| S1 | N10 | H10 | 106.2° | 122.1° |
| S1 | C2 | C3 | 122.0° | 119.4° |
| S1 | C2 | C7 | 116.1° | 119.9° |
| C9 | N10 | H10 | 106.2° | 122.1° |
| N10 | C9 | C18 | 114.2° | 109.7° |
| N10 | C9 | N8 | 113.1° | 108.8° |
| N10 | C9 | H9 | 105.8° | 109.6° |
| C18 | C9 | N8 | 115.8° | 109.6° |
| C18 | C9 | H9 | 102.4° | 109.6° |
| C9 | C18 | CL20 | 108.7° | 109.5° |
| C9 | C18 | CL19 | 108.6° | 109.4° |
| C9 | C18 | H18 | 110.0° | 109.5° |
| N8 | C9 | H9 | 103.7° | 109.6° |
| C9 | N8 | C3 | 116.8° | 123.4° |
| C9 | N8 | HN8 | 107.1° | 118.3° |
| CL20 | C18 | CL19 | 107.9° | 109.5° |
| CL20 | C18 | H18 | 110.8° | 109.5° |
| CL19 | C18 | H18 | 110.8° | 109.5° |
| C3 | N8 | HN8 | 107.1° | 118.3° |
| N8 | C3 | C4 | 117.7° | 118.8° |
| N8 | C3 | C2 | 122.2° | 122.2° |
| C4 | C3 | C2 | 120.1° | 119.0° |
| C3 | C4 | C5 | 117.4° | 120.2° |
| C3 | C4 | H4 | 121.3° | 119.9° |
| C3 | C2 | C7 | 121.9° | 120.7° |
| C5 | C4 | H4 | 121.3° | 119.9° |
| C4 | C5 | CL11 | 115.5° | 119.8° |
| C4 | C5 | C6 | 122.9° | 120.3° |
| CL11 | C5 | C6 | 121.6° | 119.8° |
| C5 | C6 | S12 | 120.0° | 120.1° |
| C5 | C6 | C7 | 119.5° | 119.8° |
| S12 | C6 | C7 | 120.5° | 120.1° |
| C6 | S12 | N15 | 106.8° | 107.4° |
| C6 | S12 | O14 | 107.7° | 105.8° |
| C6 | S12 | O13 | 104.0° | 105.8° |
| C6 | C7 | C2 | 118.2° | 120.0° |
| C6 | C7 | H7 | 120.9° | 120.0° |
| N15 | S12 | O14 | 106.5° | 105.7° |
| N15 | S12 | O13 | 110.5° | 105.7° |
| S12 | N15 | H151 | 109.5° | 120.1° |
| S12 | N15 | H152 | 109.5° | 120.0° |
| O14 | S12 | O13 | 120.6° | 125.4° |
| H151 | N15 | H152 | 109.5° | 120.0° |
| C2 | C7 | H7 | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | S1 | O16 | N10 | 128.5° | 124.4° |
| O17 | S1 | O16 | C2 | 123.5° | 124.4° |
| O17 | S1 | N10 | C2 | 108.9° | 112.1° |
| O17 | S1 | N10 | C9 | 60.9° | 72.7° |
| O17 | S1 | N10 | H10 | 179.2° | 107.3° |
| O17 | S1 | C2 | C3 | 96.8° | 101.4° |
| O17 | S1 | C2 | C7 | 83.2° | 77.8° |
| O16 | S1 | N10 | C2 | 115.5° | 112.1° |
| O16 | S1 | N10 | C9 | 163.6° | 151.5° |
| O16 | S1 | N10 | H10 | 43.6° | 28.4° |
| O16 | S1 | C2 | C3 | 129.8° | 122.8° |
| O16 | S1 | C2 | C7 | 50.2° | 57.9° |
| S1 | N10 | C9 | H10 | 120.0° | 180.0° |
| S1 | N10 | C9 | C18 | 159.4° | 61.7° |
| S1 | N10 | C9 | N8 | 65.3° | 58.2° |
| S1 | N10 | C9 | H9 | 47.6° | 178.0° |
| N10 | S1 | C2 | C3 | 16.3° | 10.7° |
| N10 | S1 | C2 | C7 | 163.7° | 170.0° |
| C2 | S1 | N10 | C9 | 48.1° | 39.4° |
| C2 | S1 | N10 | H10 | 71.9° | 140.5° |
| S1 | C2 | C3 | N8 | 0.0° | 2.2° |
| S1 | C2 | C3 | C4 | 180.0° | 178.3° |
| S1 | C2 | C3 | C7 | 180.0° | 179.2° |
| S1 | C2 | C7 | C6 | 180.0° | 178.6° |
| S1 | C2 | C7 | H7 | 0.0° | 1.3° |
| N10 | C9 | C18 | N8 | 134.1° | 119.4° |
| N10 | C9 | C18 | H9 | 113.8° | 120.3° |
| N10 | C9 | N8 | H9 | 114.1° | 119.8° |
| N10 | C9 | C18 | CL20 | 48.7° | 55.8° |
| N10 | C9 | C18 | CL19 | 165.8° | 175.8° |
| N10 | C9 | C18 | H18 | 72.7° | 64.2° |
| N10 | C9 | N8 | C3 | 39.8° | 50.1° |
| N10 | C9 | N8 | HN8 | 80.3° | 129.8° |
| H10 | N10 | C9 | C18 | 80.6° | 118.3° |
| H10 | N10 | C9 | N8 | 54.7° | 121.8° |
| H10 | N10 | C9 | H9 | 167.6° | 2.0° |
| C18 | C9 | N8 | H9 | 111.3° | 120.3° |
| C9 | C18 | CL20 | CL19 | 117.6° | 120.0° |
| C9 | C18 | CL20 | H18 | 121.0° | 120.0° |
| C9 | C18 | CL19 | H18 | 121.0° | 120.0° |
| C18 | C9 | N8 | C3 | 174.3° | 69.9° |
| C18 | C9 | N8 | HN8 | 54.3° | 110.2° |
| N8 | C9 | C18 | CL20 | 177.2° | 175.2° |
| N8 | C9 | C18 | CL19 | 60.1° | 64.9° |
| N8 | C9 | C18 | H18 | 61.3° | 55.1° |
| C9 | N8 | C3 | HN8 | 120.0° | 179.9° |
| C9 | N8 | C3 | C4 | 169.5° | 158.3° |
| C9 | N8 | C3 | C2 | 10.5° | 22.2° |
| H9 | C9 | C18 | CL20 | 65.1° | 64.5° |
| H9 | C9 | C18 | CL19 | 52.0° | 55.4° |
| H9 | C9 | C18 | H18 | 173.4° | 175.4° |
| H9 | C9 | N8 | C3 | 74.4° | 169.8° |
| H9 | C9 | N8 | HN8 | 165.6° | 10.1° |
| CL20 | C18 | CL19 | H18 | 121.4° | 120.0° |
| N8 | C3 | C4 | C2 | 180.0° | 179.5° |
| N8 | C3 | C4 | C5 | 180.0° | 178.6° |
| N8 | C3 | C4 | H4 | 0.0° | 1.1° |
| N8 | C3 | C2 | C7 | 180.0° | 178.6° |
| HN8 | N8 | C3 | C4 | 70.5° | 21.8° |
| HN8 | N8 | C3 | C2 | 109.5° | 157.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | CL11 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.6° |
| C4 | C3 | C2 | C7 | 0.0° | 0.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.9° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C3 | C2 | C7 | C6 | 0.0° | 0.6° |
| C3 | C2 | C7 | H7 | 180.0° | 179.4° |
| C4 | C5 | CL11 | C6 | 180.0° | 179.4° |
| C4 | C5 | C6 | S12 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| H4 | C4 | C5 | CL11 | 0.0° | 0.3° |
| H4 | C4 | C5 | C6 | 180.0° | 179.8° |
| CL11 | C5 | C6 | S12 | 0.0° | 0.6° |
| CL11 | C5 | C6 | C7 | 180.0° | 179.7° |
| C5 | C6 | S12 | C7 | 180.0° | 179.7° |
| C5 | C6 | S12 | N15 | 171.7° | 65.3° |
| C5 | C6 | S12 | O14 | 57.7° | 177.9° |
| C5 | C6 | S12 | O13 | 71.4° | 47.3° |
| C5 | C6 | C7 | C2 | 0.0° | 0.3° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C6 | S12 | N15 | O14 | 114.8° | 112.6° |
| C6 | S12 | N15 | O13 | 112.5° | 112.6° |
| C6 | S12 | O14 | O13 | 119.0° | 123.2° |
| C6 | S12 | N15 | H151 | 97.3° | 119.9° |
| C6 | S12 | N15 | H152 | 22.7° | 59.7° |
| S12 | C6 | C7 | C2 | 180.0° | 180.0° |
| S12 | C6 | C7 | H7 | 0.0° | 0.1° |
| C7 | C6 | S12 | N15 | 8.3° | 115.0° |
| C7 | C6 | S12 | O14 | 122.3° | 2.4° |
| C7 | C6 | S12 | O13 | 108.6° | 132.4° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| N15 | S12 | O14 | O13 | 126.9° | 123.1° |
| S12 | N15 | H151 | H152 | 120.0° | 179.6° |
| O14 | S12 | N15 | H151 | 17.5° | 7.3° |
| O14 | S12 | N15 | H152 | 137.5° | 172.3° |
| O13 | S12 | N15 | H151 | 150.2° | 127.4° |
| O13 | S12 | N15 | H152 | 89.8° | 53.0° |
