T2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| N | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.42Å | 1.43Å | Aromatic |
| C14 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C11 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C15 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.53Å | 1.50Å | |
| C16 | S | sing | 1.81Å | 1.67Å | |
| N1 | C15 | sing | 1.35Å | 1.38Å | |
| N1 | S | sing | 1.66Å | 1.60Å | |
| C15 | O | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.74Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C13 | C12 | 110.3° | 109.7° |
| C13 | N | C14 | 108.5° | 108.9° |
| N | C13 | H7 | 124.9° | 125.2° |
| C13 | N | H14 | 125.7° | 125.6° |
| C13 | C12 | C11 | 106.6° | 107.8° |
| C13 | C12 | H6 | 126.7° | 126.1° |
| C12 | C13 | H7 | 124.8° | 125.1° |
| N | C14 | C11 | 107.7° | 106.9° |
| N | C14 | C1 | 128.8° | 133.2° |
| C14 | N | H14 | 125.8° | 125.6° |
| C12 | C11 | C14 | 106.9° | 106.7° |
| C12 | C11 | C4 | 134.3° | 133.5° |
| C11 | C12 | H6 | 126.7° | 126.1° |
| C11 | C14 | C1 | 123.5° | 119.8° |
| C14 | C11 | C4 | 118.8° | 119.9° |
| C14 | C1 | C | 120.4° | 120.0° |
| C14 | C1 | C2 | 116.1° | 120.1° |
| C | C1 | C2 | 123.5° | 120.0° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.4° | 109.5° |
| C1 | C | H17 | 109.5° | 109.4° |
| C11 | C4 | C5 | 124.5° | 120.2° |
| C11 | C4 | C3 | 118.5° | 119.7° |
| C1 | C2 | C3 | 122.0° | 120.5° |
| C1 | C2 | C15 | 121.1° | 119.8° |
| C5 | C4 | C3 | 116.9° | 120.1° |
| C4 | C5 | C10 | 121.0° | 120.1° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C4 | C3 | C2 | 121.1° | 120.1° |
| C4 | C3 | H1 | 119.5° | 120.0° |
| C5 | C10 | C9 | 121.3° | 119.8° |
| C10 | C5 | C6 | 117.9° | 119.8° |
| C5 | C10 | H5 | 119.3° | 120.0° |
| C10 | C9 | C8 | 119.1° | 120.2° |
| C10 | C9 | H4 | 120.4° | 119.9° |
| C9 | C10 | H5 | 119.3° | 120.1° |
| C16 | C17 | C18 | 60.4° | 60.0° |
| C17 | C16 | C18 | 59.3° | 60.0° |
| C17 | C16 | S | 119.1° | 117.5° |
| C17 | C16 | H8 | 116.2° | 117.5° |
| C16 | C17 | H11 | 119.9° | 117.5° |
| C16 | C17 | H12 | 119.9° | 117.5° |
| C17 | C18 | C16 | 60.3° | 60.0° |
| C17 | C18 | H9 | 119.9° | 117.5° |
| C17 | C18 | H10 | 120.0° | 117.5° |
| C18 | C17 | H11 | 119.9° | 117.5° |
| C18 | C17 | H12 | 119.9° | 117.5° |
| C3 | C2 | C15 | 116.9° | 119.8° |
| C2 | C3 | H1 | 119.5° | 120.0° |
| C2 | C15 | N1 | 116.7° | 120.0° |
| C2 | C15 | O | 121.9° | 120.0° |
| C5 | C6 | C7 | 121.3° | 119.8° |
| C5 | C6 | H2 | 119.4° | 120.1° |
| C9 | C8 | C7 | 121.3° | 120.2° |
| C9 | C8 | CL | 119.2° | 119.9° |
| C8 | C9 | H4 | 120.4° | 119.9° |
| C18 | C16 | S | 122.4° | 117.5° |
| C18 | C16 | H8 | 116.2° | 117.5° |
| C16 | C18 | H9 | 120.0° | 117.5° |
| C16 | C18 | H10 | 120.0° | 117.5° |
| C16 | S | N1 | 97.9° | 104.4° |
| C16 | S | O1 | 111.8° | 110.6° |
| C16 | S | O2 | 110.6° | 110.6° |
| S | C16 | H8 | 113.4° | 115.5° |
| C15 | N1 | S | 122.9° | 120.0° |
| N1 | C15 | O | 121.1° | 120.0° |
| C15 | N1 | H13 | 118.5° | 120.0° |
| N1 | S | O1 | 107.0° | 104.3° |
| N1 | S | O2 | 108.1° | 104.2° |
| S | N1 | H13 | 118.6° | 119.9° |
| C6 | C7 | C8 | 119.1° | 120.1° |
| C7 | C6 | H2 | 119.3° | 120.1° |
| C6 | C7 | H3 | 120.5° | 119.9° |
| C7 | C8 | CL | 119.4° | 119.9° |
| C8 | C7 | H3 | 120.5° | 120.0° |
| O1 | S | O2 | 119.2° | 121.0° |
| H9 | C18 | H10 | 109.4° | 115.5° |
| H11 | C17 | H12 | 109.5° | 115.6° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | N | C14 | H14 | 180.0° | 180.0° |
| N | C13 | C12 | C11 | 0.0° | 0.1° |
| C13 | N | C14 | C11 | 0.1° | 0.0° |
| C13 | N | C14 | C1 | 179.9° | 180.0° |
| N | C13 | C12 | H6 | 180.0° | 180.0° |
| C12 | C13 | N | C14 | 0.1° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 0.1° | 0.0° |
| C13 | C12 | C11 | C4 | 178.4° | 180.0° |
| C12 | C13 | N | H14 | 179.9° | 180.0° |
| N | C14 | C11 | C12 | 0.1° | 0.0° |
| N | C14 | C11 | C1 | 180.0° | 180.0° |
| N | C14 | C1 | C | 3.0° | 0.2° |
| N | C14 | C11 | C4 | 178.8° | 180.0° |
| N | C14 | C1 | C2 | 179.2° | 180.0° |
| C14 | N | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C14 | C4 | 178.7° | 180.0° |
| C12 | C11 | C14 | C1 | 179.9° | 180.0° |
| C12 | C11 | C4 | C5 | 1.6° | 0.0° |
| C12 | C11 | C4 | C3 | 179.4° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C14 | C1 | C | 177.0° | 179.7° |
| C11 | C14 | C1 | C2 | 0.8° | 0.0° |
| C14 | C11 | C4 | C5 | 176.6° | 180.0° |
| C14 | C11 | C4 | C3 | 1.2° | 0.1° |
| C14 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C14 | N | H14 | 179.9° | 180.0° |
| C14 | C1 | C | C2 | 177.6° | 179.8° |
| C1 | C14 | C11 | C4 | 1.2° | 0.0° |
| C14 | C1 | C2 | C3 | 0.3° | 0.0° |
| C14 | C1 | C2 | C15 | 179.7° | 180.0° |
| C1 | C14 | N | H14 | 0.1° | 0.0° |
| C14 | C1 | C | H15 | 88.9° | 97.2° |
| C14 | C1 | C | H16 | 151.1° | 22.8° |
| C14 | C1 | C | H17 | 31.1° | 142.8° |
| C | C1 | C2 | C3 | 177.4° | 179.8° |
| C | C1 | C2 | C15 | 2.6° | 0.3° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C11 | C4 | C5 | C3 | 177.8° | 180.0° |
| C11 | C4 | C5 | C10 | 45.4° | 50.3° |
| C11 | C4 | C3 | C2 | 0.7° | 0.1° |
| C11 | C4 | C5 | C6 | 134.7° | 130.0° |
| C11 | C4 | C3 | H1 | 179.3° | 180.0° |
| C4 | C11 | C12 | H6 | 1.6° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | C15 | 179.9° | 180.0° |
| C1 | C2 | C15 | N1 | 61.9° | 173.8° |
| C1 | C2 | C15 | O | 124.4° | 6.3° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | C1 | C | H15 | 88.7° | 83.1° |
| C2 | C1 | C | H16 | 31.3° | 156.9° |
| C2 | C1 | C | H17 | 151.2° | 36.9° |
| C4 | C5 | C10 | C6 | 180.0° | 179.7° |
| C4 | C5 | C10 | C9 | 178.7° | 180.0° |
| C5 | C4 | C3 | C2 | 177.2° | 180.0° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C5 | C4 | C3 | H1 | 2.8° | 0.0° |
| C4 | C5 | C6 | H2 | 0.4° | 0.0° |
| C4 | C5 | C10 | H5 | 1.3° | 0.0° |
| C3 | C4 | C5 | C10 | 136.8° | 129.7° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C15 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 43.1° | 50.0° |
| C5 | C10 | C9 | H5 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C5 | C6 | C7 | 0.4° | 0.3° |
| C10 | C5 | C6 | H2 | 179.6° | 179.7° |
| C5 | C10 | C9 | H4 | 179.5° | 179.7° |
| C9 | C10 | C5 | C6 | 1.4° | 0.3° |
| C10 | C9 | C8 | H4 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 1.5° | 0.2° |
| C10 | C9 | C8 | CL | 175.9° | 180.0° |
| C16 | C17 | C18 | H11 | 109.6° | 107.5° |
| C16 | C17 | C18 | H12 | 109.6° | 107.5° |
| C17 | C16 | C18 | S | 107.0° | 107.5° |
| C17 | C16 | C18 | H8 | 106.3° | 107.5° |
| C17 | C16 | S | H8 | 142.3° | 145.6° |
| C17 | C16 | S | N1 | 68.7° | 106.3° |
| C17 | C16 | S | O1 | 179.4° | 142.0° |
| C17 | C16 | S | O2 | 44.0° | 5.3° |
| C16 | C17 | C18 | H9 | 109.6° | 107.5° |
| C16 | C17 | C18 | H10 | 109.6° | 107.5° |
| C16 | C17 | H11 | H12 | 144.5° | 145.7° |
| C17 | C18 | H9 | H10 | 144.6° | 145.7° |
| C18 | C17 | H11 | H12 | 144.5° | 145.7° |
| C3 | C2 | C15 | N1 | 118.1° | 6.3° |
| C3 | C2 | C15 | O | 55.7° | 173.7° |
| C2 | C15 | N1 | O | 173.8° | 180.0° |
| C2 | C15 | N1 | S | 174.1° | 180.0° |
| C15 | C2 | C3 | H1 | 0.3° | 0.0° |
| C2 | C15 | N1 | H13 | 5.9° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.4° | 0.1° |
| C5 | C6 | C7 | H3 | 178.6° | 180.0° |
| C6 | C5 | C10 | H5 | 178.6° | 179.7° |
| C9 | C8 | C7 | C6 | 2.4° | 0.2° |
| C9 | C8 | C7 | CL | 177.3° | 179.8° |
| C9 | C8 | C7 | H3 | 177.7° | 179.7° |
| C8 | C9 | C10 | H5 | 179.5° | 180.0° |
| C18 | C16 | S | H8 | 147.5° | 145.7° |
| C18 | C16 | S | N1 | 138.9° | 174.9° |
| C18 | C16 | S | O1 | 109.2° | 73.4° |
| C18 | C16 | S | O2 | 26.1° | 63.3° |
| C16 | C18 | H9 | H10 | 144.6° | 145.6° |
| C16 | S | N1 | C15 | 156.3° | 65.0° |
| C16 | S | N1 | O1 | 115.7° | 116.1° |
| C16 | S | N1 | O2 | 114.7° | 116.1° |
| C16 | S | O1 | O2 | 131.1° | 131.5° |
| S | C16 | C18 | H9 | 2.5° | 145.0° |
| S | C16 | C18 | H10 | 143.4° | 0.1° |
| S | C16 | C17 | H11 | 2.9° | 0.0° |
| S | C16 | C17 | H12 | 137.9° | 145.0° |
| C16 | S | N1 | H13 | 23.7° | 115.0° |
| C15 | N1 | S | H13 | 180.0° | 180.0° |
| C15 | N1 | S | O1 | 40.6° | 178.9° |
| C15 | N1 | S | O2 | 88.9° | 51.1° |
| S | N1 | C15 | O | 0.3° | 0.0° |
| N1 | S | O1 | O2 | 122.9° | 116.7° |
| N1 | S | C16 | H8 | 73.6° | 39.3° |
| O | C15 | N1 | H13 | 179.7° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL | 174.9° | 180.0° |
| C8 | C7 | C6 | H2 | 178.6° | 180.0° |
| C7 | C8 | C9 | H4 | 178.6° | 180.0° |
| CL | C8 | C7 | H3 | 5.0° | 0.1° |
| CL | C8 | C9 | H4 | 4.1° | 0.2° |
| O1 | S | C16 | H8 | 38.3° | 72.3° |
| O1 | S | N1 | H13 | 139.4° | 1.1° |
| O2 | S | C16 | H8 | 173.7° | 150.9° |
| O2 | S | N1 | H13 | 91.1° | 128.9° |
| H2 | C6 | C7 | H3 | 1.4° | 0.1° |
| H4 | C9 | C10 | H5 | 0.5° | 0.2° |
| H6 | C12 | C13 | H7 | 0.0° | 0.0° |
| H7 | C13 | N | H14 | 0.0° | 0.0° |
| H8 | C16 | C18 | H9 | 144.2° | 0.0° |
| H8 | C16 | C18 | H10 | 3.3° | 145.0° |
| H8 | C16 | C17 | H11 | 144.2° | 145.0° |
| H8 | C16 | C17 | H12 | 3.3° | 0.0° |
| H9 | C18 | C17 | H11 | 0.0° | 145.0° |
| H9 | C18 | C17 | H12 | 140.8° | 0.0° |
| H10 | C18 | C17 | H11 | 140.9° | 0.0° |
| H10 | C18 | C17 | H12 | 0.0° | 145.1° |
| H15 | C | H16 | H17 | 120.0° | 120.1° |
