2TH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | C9 | sing | 1.54Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | N1 | sing | 1.46Å | 1.48Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | C10 | sing | 1.35Å | 1.39Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C10 | O2 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | N2 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.43Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.40Å | 1.34Å | Aromatic |
| C13 | C16 | sing | 1.46Å | 1.41Å | Aromatic |
| C14 | S1 | sing | 1.77Å | 1.67Å | Aromatic |
| C14 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| S1 | C15 | sing | 1.78Å | 1.73Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.39Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.73Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| O1 | C1 | C2 | 113.4° | 110.3° |
| O1 | C1 | C9 | 111.7° | 110.3° |
| O1 | C1 | H1 | 102.8° | 110.2° |
| C2 | C1 | C9 | 100.1° | 105.2° |
| C2 | C1 | H1 | 113.9° | 110.4° |
| C1 | C2 | C3 | 109.2° | 109.8° |
| C1 | C2 | C7 | 130.0° | 130.4° |
| C9 | C1 | H1 | 115.5° | 110.3° |
| C1 | C9 | C8 | 102.3° | 102.4° |
| C1 | C9 | N1 | 116.0° | 110.8° |
| C1 | C9 | H9 | 111.5° | 110.8° |
| C3 | C2 | C7 | 120.8° | 119.8° |
| C2 | C3 | C4 | 121.1° | 119.9° |
| C2 | C3 | C8 | 110.0° | 109.7° |
| C2 | C7 | C6 | 118.5° | 120.2° |
| C2 | C7 | H7 | 120.8° | 119.9° |
| C4 | C3 | C8 | 128.9° | 130.4° |
| C3 | C4 | C5 | 118.4° | 120.3° |
| C3 | C4 | H4 | 120.8° | 119.9° |
| C3 | C8 | C9 | 99.8° | 105.2° |
| C3 | C8 | H81 | 112.8° | 110.3° |
| C3 | C8 | H82 | 114.8° | 110.3° |
| C5 | C4 | H4 | 120.8° | 119.8° |
| C4 | C5 | C6 | 120.5° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.1° |
| C6 | C5 | H5 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | H7 | 120.8° | 119.9° |
| C9 | C8 | H81 | 112.8° | 110.3° |
| C9 | C8 | H82 | 114.8° | 110.3° |
| C8 | C9 | N1 | 113.3° | 110.8° |
| C8 | C9 | H9 | 114.3° | 110.9° |
| H81 | C8 | H82 | 102.3° | 110.3° |
| N1 | C9 | H9 | 100.1° | 110.9° |
| C9 | N1 | C10 | 123.5° | 120.0° |
| C9 | N1 | HN1 | 118.2° | 120.0° |
| C10 | N1 | HN1 | 118.2° | 120.0° |
| N1 | C10 | O2 | 119.9° | 120.0° |
| N1 | C10 | C11 | 119.7° | 120.0° |
| O2 | C10 | C11 | 120.3° | 120.0° |
| C10 | C11 | C12 | 134.2° | 125.7° |
| C10 | C11 | N2 | 120.4° | 125.7° |
| C12 | C11 | N2 | 105.4° | 108.6° |
| C11 | C12 | C13 | 106.3° | 108.2° |
| C11 | C12 | H12 | 126.8° | 125.9° |
| C11 | N2 | C14 | 110.6° | 108.4° |
| C11 | N2 | HN2 | 124.7° | 125.8° |
| C13 | C12 | H12 | 126.9° | 125.9° |
| C12 | C13 | C14 | 109.7° | 105.3° |
| C12 | C13 | C16 | 136.3° | 139.5° |
| C14 | C13 | C16 | 114.0° | 115.2° |
| C13 | C14 | S1 | 114.7° | 103.5° |
| C13 | C14 | N2 | 108.1° | 109.5° |
| C13 | C16 | C15 | 108.3° | 119.0° |
| C13 | C16 | H16 | 125.8° | 120.6° |
| S1 | C14 | N2 | 137.2° | 147.0° |
| C14 | S1 | C15 | 89.3° | 99.0° |
| C14 | N2 | HN2 | 124.7° | 125.8° |
| S1 | C15 | C16 | 113.6° | 103.3° |
| S1 | C15 | CL1 | 117.8° | 128.3° |
| C16 | C15 | CL1 | 128.5° | 128.3° |
| C15 | C16 | H16 | 125.9° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C9 | 119.1° | 118.9° |
| O1 | C1 | C2 | H1 | 117.1° | 122.1° |
| O1 | C1 | C9 | H1 | 117.0° | 122.1° |
| O1 | C1 | C2 | C3 | 145.5° | 101.7° |
| O1 | C1 | C2 | C7 | 35.5° | 78.2° |
| O1 | C1 | C9 | C8 | 161.2° | 92.6° |
| O1 | C1 | C9 | N1 | 75.1° | 149.2° |
| O1 | C1 | C9 | H9 | 38.6° | 25.7° |
| HO1 | O1 | C1 | C2 | 161.7° | 64.2° |
| HO1 | O1 | C1 | C9 | 49.5° | 180.0° |
| HO1 | O1 | C1 | H1 | 74.9° | 57.9° |
| C2 | C1 | C9 | H1 | 122.7° | 119.1° |
| C1 | C2 | C3 | C7 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C3 | C8 | 1.0° | 0.0° |
| C1 | C2 | C7 | C6 | 179.7° | 180.0° |
| C1 | C2 | C7 | H7 | 0.3° | 0.1° |
| C2 | C1 | C9 | C8 | 40.8° | 26.3° |
| C2 | C1 | C9 | N1 | 164.6° | 91.9° |
| C2 | C1 | C9 | H9 | 81.8° | 144.6° |
| C9 | C1 | C2 | C3 | 26.4° | 17.2° |
| C9 | C1 | C2 | C7 | 154.7° | 162.9° |
| C1 | C9 | C8 | C3 | 40.1° | 26.3° |
| C1 | C9 | C8 | N1 | 125.6° | 118.2° |
| C1 | C9 | C8 | H9 | 120.7° | 118.2° |
| C1 | C9 | C8 | H81 | 160.1° | 145.3° |
| C1 | C9 | C8 | H82 | 83.2° | 92.6° |
| C1 | C9 | N1 | H9 | 120.0° | 123.5° |
| C1 | C9 | N1 | C10 | 107.6° | 155.0° |
| C1 | C9 | N1 | HN1 | 72.4° | 25.0° |
| H1 | C1 | C2 | C3 | 97.4° | 136.2° |
| H1 | C1 | C2 | C7 | 81.5° | 43.9° |
| H1 | C1 | C9 | C8 | 81.9° | 145.4° |
| H1 | C1 | C9 | N1 | 41.9° | 27.1° |
| H1 | C1 | C9 | H9 | 155.5° | 96.4° |
| C2 | C3 | C4 | C8 | 179.1° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C7 | C6 | 0.9° | 0.0° |
| C3 | C2 | C7 | H7 | 179.1° | 180.0° |
| C2 | C3 | C8 | C9 | 24.8° | 17.2° |
| C2 | C3 | C8 | H81 | 144.8° | 136.2° |
| C2 | C3 | C8 | H82 | 98.5° | 101.7° |
| C7 | C2 | C3 | C4 | 0.7° | 0.0° |
| C7 | C2 | C3 | C8 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.7° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | H6 | 179.3° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C3 | C8 | C9 | 154.4° | 162.9° |
| C4 | C3 | C8 | H81 | 34.4° | 43.9° |
| C4 | C3 | C8 | H82 | 82.2° | 78.2° |
| C8 | C3 | C4 | C5 | 179.3° | 180.0° |
| C8 | C3 | C4 | H4 | 0.7° | 0.1° |
| C3 | C8 | C9 | H81 | 120.0° | 119.0° |
| C3 | C8 | C9 | H82 | 123.3° | 118.9° |
| C3 | C8 | H81 | H82 | 123.9° | 122.1° |
| C3 | C8 | C9 | N1 | 165.6° | 91.9° |
| C3 | C8 | C9 | H9 | 80.6° | 144.6° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H6 | C6 | C7 | H7 | 0.7° | 0.0° |
| C9 | C8 | H81 | H82 | 123.9° | 122.1° |
| C8 | C9 | N1 | H9 | 122.1° | 123.5° |
| C8 | C9 | N1 | C10 | 134.5° | 92.0° |
| C8 | C9 | N1 | HN1 | 45.5° | 88.0° |
| H81 | C8 | C9 | N1 | 74.4° | 27.1° |
| H81 | C8 | C9 | H9 | 39.4° | 96.5° |
| H82 | C8 | C9 | N1 | 42.3° | 149.2° |
| H82 | C8 | C9 | H9 | 156.1° | 25.7° |
| C9 | N1 | C10 | HN1 | 180.0° | 180.0° |
| C9 | N1 | C10 | O2 | 0.9° | 0.1° |
| C9 | N1 | C10 | C11 | 177.5° | 180.0° |
| H9 | C9 | N1 | C10 | 12.4° | 31.5° |
| H9 | C9 | N1 | HN1 | 167.6° | 148.5° |
| N1 | C10 | O2 | C11 | 178.3° | 180.0° |
| N1 | C10 | C11 | C12 | 12.2° | 179.7° |
| N1 | C10 | C11 | N2 | 165.7° | 0.0° |
| HN1 | N1 | C10 | O2 | 179.1° | 180.0° |
| HN1 | N1 | C10 | C11 | 2.5° | 0.0° |
| O2 | C10 | C11 | C12 | 169.4° | 0.2° |
| O2 | C10 | C11 | N2 | 12.6° | 179.9° |
| C10 | C11 | C12 | N2 | 178.2° | 179.7° |
| C10 | C11 | C12 | C13 | 178.9° | 179.9° |
| C10 | C11 | C12 | H12 | 1.2° | 0.1° |
| C10 | C11 | N2 | C14 | 179.2° | 180.0° |
| C10 | C11 | N2 | HN2 | 0.9° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.4° |
| C11 | C12 | C13 | C16 | 179.8° | 180.0° |
| C12 | C11 | N2 | C14 | 0.7° | 0.2° |
| C12 | C11 | N2 | HN2 | 179.4° | 179.7° |
| N2 | C11 | C12 | C13 | 0.7° | 0.4° |
| N2 | C11 | C12 | H12 | 179.3° | 179.6° |
| C11 | N2 | C14 | C13 | 0.4° | 0.0° |
| C11 | N2 | C14 | S1 | 179.8° | 180.0° |
| C11 | N2 | C14 | HN2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C16 | 179.8° | 179.8° |
| C12 | C13 | C14 | S1 | 179.8° | 179.8° |
| C12 | C13 | C14 | N2 | 0.1° | 0.2° |
| C12 | C13 | C16 | C15 | 179.9° | 179.7° |
| C12 | C13 | C16 | H16 | 0.0° | 0.4° |
| H12 | C12 | C13 | C14 | 179.5° | 179.6° |
| H12 | C12 | C13 | C16 | 0.2° | 0.1° |
| C13 | C14 | S1 | N2 | 179.8° | 180.0° |
| C13 | C14 | S1 | C15 | 0.2° | 0.0° |
| C14 | C13 | C16 | C15 | 0.2° | 0.0° |
| C14 | C13 | C16 | H16 | 179.7° | 180.0° |
| C13 | C14 | N2 | HN2 | 179.7° | 180.0° |
| C16 | C13 | C14 | S1 | 0.0° | 0.0° |
| C16 | C13 | C14 | N2 | 179.9° | 180.0° |
| C13 | C16 | C15 | S1 | 0.4° | 0.0° |
| C13 | C16 | C15 | H16 | 180.0° | 180.0° |
| C13 | C16 | C15 | CL1 | 179.9° | 180.0° |
| C14 | S1 | C15 | C16 | 0.3° | 0.0° |
| C14 | S1 | C15 | CL1 | 179.9° | 180.0° |
| S1 | C14 | N2 | HN2 | 0.1° | 0.1° |
| N2 | C14 | S1 | C15 | 180.0° | 180.0° |
| S1 | C15 | C16 | CL1 | 179.8° | 180.0° |
| S1 | C15 | C16 | H16 | 179.6° | 180.0° |
| CL1 | C15 | C16 | H16 | 0.2° | 0.1° |
