T1L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C19 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C20 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| O1 | C20 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | N2 | sing | 1.35Å | 1.39Å | |
| C5 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.74Å | |
| C9 | O | sing | 1.36Å | 1.39Å | |
| N2 | S | sing | 1.66Å | 1.62Å | |
| O3 | S | doub | 1.42Å | 1.44Å | |
| O | C10 | sing | 1.36Å | 1.37Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | C21 | sing | 1.82Å | 1.72Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | C23 | sing | 1.53Å | 1.49Å | |
| N | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.48Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C18 | C17 | 109.7° | 109.6° |
| C18 | N1 | C19 | 109.4° | 108.9° |
| C18 | N1 | H2 | 125.3° | 125.6° |
| N1 | C18 | H14 | 125.1° | 125.2° |
| C18 | C17 | C16 | 107.1° | 107.9° |
| C17 | C18 | H14 | 125.2° | 125.2° |
| C18 | C17 | H15 | 126.5° | 126.1° |
| N1 | C19 | C1 | 129.3° | 133.2° |
| N1 | C19 | C16 | 106.9° | 107.0° |
| C19 | N1 | H2 | 125.3° | 125.6° |
| C17 | C16 | C19 | 106.9° | 106.7° |
| C17 | C16 | C4 | 134.8° | 133.4° |
| C16 | C17 | H15 | 126.4° | 126.1° |
| C | C1 | C19 | 121.0° | 120.0° |
| C | C1 | C2 | 122.5° | 120.0° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C19 | C16 | 123.8° | 119.8° |
| C19 | C1 | C2 | 116.4° | 120.1° |
| C19 | C16 | C4 | 118.2° | 119.9° |
| C1 | C2 | C20 | 120.5° | 119.8° |
| C1 | C2 | C3 | 121.2° | 120.4° |
| C16 | C4 | C3 | 119.1° | 119.6° |
| C16 | C4 | C5 | 120.2° | 120.2° |
| C20 | C2 | C3 | 117.6° | 119.8° |
| C2 | C20 | O1 | 122.2° | 120.0° |
| C2 | C20 | N2 | 116.8° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.2° |
| C2 | C3 | H5 | 119.4° | 119.9° |
| C3 | C4 | C5 | 120.6° | 120.2° |
| C4 | C3 | H5 | 119.4° | 119.9° |
| C4 | C5 | C6 | 120.6° | 120.1° |
| C4 | C5 | C15 | 120.7° | 120.1° |
| O1 | C20 | N2 | 121.1° | 120.0° |
| C5 | C6 | C7 | 121.2° | 120.0° |
| C6 | C5 | C15 | 118.5° | 119.8° |
| C5 | C6 | H1 | 119.4° | 119.9° |
| C6 | C7 | C8 | 119.7° | 120.2° |
| C7 | C6 | H1 | 119.4° | 120.1° |
| C6 | C7 | H3 | 120.1° | 119.9° |
| C20 | N2 | S | 123.2° | 120.0° |
| C20 | N2 | H4 | 118.4° | 120.0° |
| C5 | C15 | C9 | 120.8° | 119.8° |
| C5 | C15 | H16 | 119.6° | 120.1° |
| C7 | C8 | C9 | 120.4° | 120.2° |
| C7 | C8 | CL | 119.7° | 119.9° |
| C8 | C7 | H3 | 120.1° | 119.9° |
| C15 | C9 | C8 | 119.4° | 120.0° |
| C15 | C9 | O | 121.7° | 119.9° |
| C9 | C15 | H16 | 119.6° | 120.1° |
| C9 | C8 | CL | 119.9° | 119.9° |
| C8 | C9 | O | 118.9° | 120.0° |
| C9 | O | C10 | 119.9° | 118.0° |
| N2 | S | O3 | 107.3° | 104.3° |
| N2 | S | O2 | 106.6° | 104.3° |
| N2 | S | C21 | 100.1° | 104.4° |
| S | N2 | H4 | 118.4° | 120.0° |
| O3 | S | O2 | 120.3° | 121.1° |
| O3 | S | C21 | 110.5° | 110.5° |
| O | C10 | C11 | 115.7° | 119.7° |
| O | C10 | N | 119.7° | 119.7° |
| O2 | S | C21 | 110.0° | 110.5° |
| S | C21 | C22 | 123.9° | 117.4° |
| S | C21 | C23 | 124.8° | 117.5° |
| S | C21 | H9 | 111.0° | 115.5° |
| C11 | C10 | N | 124.6° | 120.6° |
| C10 | C11 | C12 | 117.0° | 119.1° |
| C10 | C11 | H20 | 121.5° | 120.4° |
| C10 | N | C14 | 116.5° | 121.6° |
| C11 | C12 | C13 | 119.8° | 118.5° |
| C11 | C12 | H19 | 120.1° | 120.7° |
| C12 | C11 | H20 | 121.5° | 120.5° |
| C22 | C21 | C23 | 59.7° | 60.0° |
| C21 | C22 | C23 | 60.3° | 60.0° |
| C22 | C21 | H9 | 114.4° | 117.5° |
| C21 | C22 | H12 | 120.0° | 117.6° |
| C21 | C22 | H13 | 119.9° | 117.4° |
| C21 | C23 | C22 | 60.1° | 60.0° |
| C23 | C21 | H9 | 114.4° | 117.6° |
| C21 | C23 | H10 | 120.0° | 117.5° |
| C21 | C23 | H11 | 120.0° | 117.5° |
| N | C14 | C13 | 124.0° | 120.8° |
| N | C14 | H17 | 118.0° | 119.6° |
| C22 | C23 | H10 | 120.0° | 117.5° |
| C22 | C23 | H11 | 120.0° | 117.5° |
| C23 | C22 | H12 | 120.0° | 117.5° |
| C23 | C22 | H13 | 120.0° | 117.5° |
| C12 | C13 | C14 | 118.1° | 119.3° |
| C12 | C13 | H18 | 121.0° | 120.3° |
| C13 | C12 | H19 | 120.1° | 120.8° |
| C13 | C14 | H17 | 118.0° | 119.6° |
| C14 | C13 | H18 | 120.9° | 120.4° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H10 | C23 | H11 | 109.5° | 115.6° |
| H12 | C22 | H13 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C18 | C17 | H14 | 180.0° | 179.3° |
| C18 | N1 | C19 | H2 | 180.0° | 179.4° |
| N1 | C18 | C17 | C16 | 0.1° | 0.8° |
| C18 | N1 | C19 | C1 | 178.6° | 179.4° |
| C18 | N1 | C19 | C16 | 0.3° | 0.3° |
| N1 | C18 | C17 | H15 | 179.9° | 180.0° |
| C17 | C18 | N1 | C19 | 0.3° | 0.7° |
| C18 | C17 | C16 | H15 | 180.0° | 179.3° |
| C18 | C17 | C16 | C19 | 0.1° | 0.5° |
| C18 | C17 | C16 | C4 | 178.0° | 180.0° |
| C17 | C18 | N1 | H2 | 179.7° | 179.9° |
| N1 | C19 | C16 | C17 | 0.2° | 0.1° |
| N1 | C19 | C1 | C | 1.5° | 0.0° |
| N1 | C19 | C1 | C16 | 178.0° | 179.7° |
| N1 | C19 | C1 | C2 | 177.1° | 180.0° |
| N1 | C19 | C16 | C4 | 178.2° | 179.6° |
| C19 | N1 | C18 | H14 | 179.8° | 180.0° |
| C17 | C16 | C19 | C1 | 178.6° | 179.9° |
| C17 | C16 | C19 | C4 | 178.5° | 179.5° |
| C17 | C16 | C4 | C3 | 178.9° | 180.0° |
| C17 | C16 | C4 | C5 | 2.5° | 0.3° |
| C16 | C17 | C18 | H14 | 179.9° | 179.9° |
| C | C1 | C19 | C2 | 178.5° | 180.0° |
| C | C1 | C19 | C16 | 179.4° | 179.8° |
| C | C1 | C2 | C20 | 10.6° | 0.0° |
| C | C1 | C2 | C3 | 178.9° | 179.9° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C19 | C16 | C4 | 0.1° | 0.6° |
| C19 | C1 | C2 | C20 | 167.9° | 180.0° |
| C19 | C1 | C2 | C3 | 2.6° | 0.1° |
| C1 | C19 | N1 | H2 | 1.4° | 0.0° |
| C19 | C1 | C | H6 | 90.7° | 97.2° |
| C19 | C1 | C | H7 | 149.3° | 22.8° |
| C19 | C1 | C | H8 | 29.2° | 142.8° |
| C16 | C19 | C1 | C2 | 0.9° | 0.3° |
| C19 | C16 | C4 | C3 | 1.0° | 0.6° |
| C19 | C16 | C4 | C5 | 175.4° | 179.7° |
| C16 | C19 | N1 | H2 | 179.7° | 179.8° |
| C19 | C16 | C17 | H15 | 179.9° | 179.8° |
| C1 | C2 | C20 | C3 | 170.8° | 179.9° |
| C1 | C2 | C3 | C4 | 3.5° | 0.1° |
| C1 | C2 | C20 | O1 | 34.8° | 3.0° |
| C1 | C2 | C20 | N2 | 147.0° | 177.0° |
| C1 | C2 | C3 | H5 | 176.5° | 180.0° |
| C2 | C1 | C | H6 | 90.8° | 82.8° |
| C2 | C1 | C | H7 | 29.2° | 157.2° |
| C2 | C1 | C | H8 | 149.2° | 37.2° |
| C16 | C4 | C3 | C2 | 2.7° | 0.3° |
| C16 | C4 | C3 | C5 | 176.4° | 179.7° |
| C16 | C4 | C5 | C6 | 44.2° | 50.0° |
| C16 | C4 | C5 | C15 | 130.7° | 129.7° |
| C16 | C4 | C3 | H5 | 177.4° | 179.7° |
| C4 | C16 | C17 | H15 | 2.0° | 0.8° |
| C20 | C2 | C3 | C4 | 167.2° | 180.0° |
| C2 | C20 | O1 | N2 | 178.1° | 180.0° |
| C2 | C20 | N2 | S | 177.9° | 179.9° |
| C2 | C20 | N2 | H4 | 2.2° | 0.0° |
| C20 | C2 | C3 | H5 | 12.8° | 0.1° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 173.7° | 180.0° |
| C3 | C2 | C20 | O1 | 136.0° | 176.9° |
| C3 | C2 | C20 | N2 | 42.2° | 3.1° |
| C3 | C4 | C5 | C6 | 139.4° | 130.3° |
| C3 | C4 | C5 | C15 | 45.6° | 50.0° |
| C4 | C5 | C6 | C15 | 175.1° | 179.7° |
| C4 | C5 | C6 | C7 | 173.1° | 180.0° |
| C4 | C5 | C15 | C9 | 174.1° | 179.8° |
| C4 | C5 | C6 | H1 | 6.9° | 0.0° |
| C5 | C4 | C3 | H5 | 6.3° | 0.0° |
| C4 | C5 | C15 | H16 | 5.9° | 0.0° |
| O1 | C20 | N2 | S | 0.4° | 0.0° |
| O1 | C20 | N2 | H4 | 179.6° | 180.0° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.5° | 0.0° |
| C6 | C5 | C15 | C9 | 1.0° | 0.5° |
| C5 | C6 | C7 | H3 | 178.5° | 180.0° |
| C6 | C5 | C15 | H16 | 179.0° | 179.7° |
| C7 | C6 | C5 | C15 | 2.0° | 0.2° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | CL | 178.6° | 180.0° |
| C20 | N2 | S | H4 | 180.0° | 179.9° |
| C20 | N2 | S | O3 | 37.4° | 178.9° |
| C20 | N2 | S | O2 | 92.7° | 51.0° |
| C20 | N2 | S | C21 | 152.7° | 65.0° |
| C5 | C15 | C9 | H16 | 180.0° | 179.8° |
| C5 | C15 | C9 | C8 | 0.5° | 0.5° |
| C5 | C15 | C9 | O | 177.8° | 179.8° |
| C15 | C5 | C6 | H1 | 178.0° | 179.8° |
| C7 | C8 | C9 | C15 | 1.0° | 0.3° |
| C7 | C8 | C9 | CL | 178.5° | 179.9° |
| C7 | C8 | C9 | O | 177.3° | 180.0° |
| C8 | C7 | C6 | H1 | 178.5° | 180.0° |
| C15 | C9 | C8 | O | 178.3° | 179.7° |
| C15 | C9 | C8 | CL | 179.5° | 179.8° |
| C15 | C9 | O | C10 | 81.5° | 95.3° |
| C8 | C9 | O | C10 | 96.8° | 84.4° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C15 | H16 | 179.5° | 179.7° |
| CL | C8 | C9 | O | 1.2° | 0.1° |
| CL | C8 | C7 | H3 | 1.5° | 0.1° |
| C9 | O | C10 | C11 | 163.3° | 175.0° |
| C9 | O | C10 | N | 18.0° | 5.0° |
| O | C9 | C15 | H16 | 2.2° | 0.0° |
| N2 | S | O3 | O2 | 121.9° | 116.8° |
| N2 | S | O3 | C21 | 108.2° | 111.7° |
| N2 | S | O2 | C21 | 107.7° | 111.7° |
| N2 | S | C21 | C22 | 64.8° | 180.0° |
| N2 | S | C21 | C23 | 139.0° | 111.4° |
| N2 | S | C21 | H9 | 77.5° | 34.4° |
| O3 | S | O2 | C21 | 130.1° | 131.5° |
| O3 | S | C21 | C22 | 177.8° | 68.4° |
| O3 | S | C21 | C23 | 108.1° | 0.2° |
| O3 | S | N2 | H4 | 142.6° | 1.0° |
| O3 | S | C21 | H9 | 35.4° | 146.0° |
| O | C10 | C11 | N | 178.6° | 180.0° |
| O | C10 | C11 | C12 | 178.3° | 180.0° |
| O | C10 | N | C14 | 178.5° | 180.0° |
| O | C10 | C11 | H20 | 1.6° | 0.1° |
| O2 | S | C21 | C22 | 47.1° | 68.4° |
| O2 | S | C21 | C23 | 27.0° | 137.0° |
| O2 | S | N2 | H4 | 87.3° | 128.9° |
| O2 | S | C21 | H9 | 170.5° | 77.3° |
| S | C21 | C22 | C23 | 113.8° | 107.5° |
| S | C21 | C22 | H9 | 141.2° | 144.9° |
| S | C21 | C23 | H9 | 142.5° | 145.1° |
| C21 | S | N2 | H4 | 27.3° | 115.0° |
| S | C21 | C23 | H10 | 138.1° | 145.0° |
| S | C21 | C23 | H11 | 3.0° | 0.0° |
| S | C21 | C22 | H12 | 4.2° | 0.0° |
| S | C21 | C22 | H13 | 136.7° | 145.0° |
| C10 | C11 | C12 | H20 | 180.0° | 179.9° |
| C11 | C10 | N | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H19 | 179.7° | 180.0° |
| N | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | N | C14 | C13 | 0.1° | 0.0° |
| C10 | N | C14 | H17 | 179.9° | 180.0° |
| N | C10 | C11 | H20 | 179.8° | 179.9° |
| C11 | C12 | C13 | H19 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H18 | 179.9° | 180.0° |
| C22 | C21 | C23 | H9 | 105.1° | 107.5° |
| C21 | C22 | C23 | H12 | 109.5° | 107.5° |
| C21 | C22 | C23 | H13 | 109.5° | 107.4° |
| C22 | C21 | C23 | H10 | 109.5° | 107.5° |
| C22 | C21 | C23 | H11 | 109.5° | 107.5° |
| C21 | C22 | H12 | H13 | 144.6° | 145.7° |
| C21 | C23 | H10 | H11 | 144.7° | 145.7° |
| N | C14 | C13 | C12 | 0.1° | 0.1° |
| N | C14 | C13 | H17 | 180.0° | 180.0° |
| N | C14 | C13 | H18 | 179.9° | 180.0° |
| C22 | C23 | H10 | H11 | 144.7° | 145.7° |
| C23 | C22 | H12 | H13 | 144.6° | 145.7° |
| C12 | C13 | C14 | H18 | 180.0° | 179.9° |
| C12 | C13 | C14 | H17 | 179.9° | 180.0° |
| C13 | C12 | C11 | H20 | 179.8° | 179.9° |
| C14 | C13 | C12 | H19 | 179.9° | 180.0° |
| H1 | C6 | C7 | H3 | 1.5° | 0.0° |
| H2 | N1 | C18 | H14 | 0.3° | 0.6° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H9 | C21 | C23 | H10 | 4.4° | 0.0° |
| H9 | C21 | C23 | H11 | 145.4° | 145.0° |
| H9 | C21 | C22 | H12 | 145.4° | 144.9° |
| H9 | C21 | C22 | H13 | 4.5° | 0.1° |
| H10 | C23 | C22 | H12 | 141.0° | 145.0° |
| H10 | C23 | C22 | H13 | 0.1° | 0.1° |
| H11 | C23 | C22 | H12 | 0.1° | 0.0° |
| H11 | C23 | C22 | H13 | 141.0° | 145.1° |
| H14 | C18 | C17 | H15 | 0.1° | 0.7° |
| H17 | C14 | C13 | H18 | 0.1° | 0.0° |
| H18 | C13 | C12 | H19 | 0.1° | 0.1° |
| H19 | C12 | C11 | H20 | 0.2° | 0.1° |
