T4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.42Å | 1.43Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C21 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.50Å | |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.39Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| C10 | O3 | sing | 1.36Å | 1.40Å | |
| N1 | S | sing | 1.66Å | 1.64Å | |
| O3 | C11 | sing | 1.36Å | 1.36Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.68Å | |
| C11 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| N2 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C19 | C18 | 110.2° | 109.6° |
| C19 | N3 | C20 | 108.8° | 108.8° |
| C19 | N3 | H12 | 125.6° | 125.6° |
| N3 | C19 | H13 | 124.9° | 125.2° |
| C19 | C18 | C17 | 106.3° | 107.9° |
| C18 | C19 | H13 | 124.9° | 125.2° |
| C19 | C18 | H14 | 126.8° | 126.0° |
| N3 | C20 | C17 | 106.8° | 106.9° |
| N3 | C20 | C21 | 128.4° | 133.2° |
| C20 | N3 | H12 | 125.6° | 125.6° |
| C18 | C17 | C20 | 107.9° | 106.7° |
| C18 | C17 | C5 | 134.1° | 133.4° |
| C17 | C18 | H14 | 126.9° | 126.1° |
| C22 | C21 | C20 | 120.9° | 120.0° |
| C22 | C21 | C3 | 123.1° | 120.0° |
| C21 | C22 | H15 | 109.5° | 109.5° |
| C21 | C22 | H16 | 109.4° | 109.5° |
| C21 | C22 | H17 | 109.5° | 109.5° |
| C17 | C20 | C21 | 124.8° | 119.9° |
| C20 | C17 | C5 | 117.9° | 119.9° |
| C20 | C21 | C3 | 116.0° | 120.0° |
| C17 | C5 | C4 | 118.5° | 119.6° |
| C17 | C5 | C6 | 122.2° | 120.2° |
| C21 | C3 | C4 | 120.9° | 120.4° |
| C21 | C3 | C2 | 120.5° | 119.8° |
| C4 | C5 | C6 | 119.3° | 120.2° |
| C5 | C4 | C3 | 121.8° | 120.2° |
| C5 | C4 | H11 | 119.1° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C5 | C6 | C16 | 121.2° | 120.1° |
| C4 | C3 | C2 | 118.5° | 119.8° |
| C3 | C4 | H11 | 119.1° | 119.9° |
| C3 | C2 | O2 | 122.4° | 120.0° |
| C3 | C2 | N1 | 116.6° | 120.0° |
| O2 | C2 | N1 | 121.0° | 120.0° |
| C6 | C7 | C8 | 121.2° | 120.0° |
| C7 | C6 | C16 | 118.1° | 119.8° |
| C6 | C7 | H5 | 119.4° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.2° |
| C7 | C8 | H4 | 120.0° | 119.9° |
| C8 | C7 | H5 | 119.4° | 120.0° |
| C6 | C16 | C10 | 121.0° | 119.9° |
| C6 | C16 | H10 | 119.5° | 120.0° |
| C2 | N1 | S | 128.1° | 120.0° |
| C2 | N1 | H18 | 115.9° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.2° |
| C8 | C9 | CL | 119.7° | 119.9° |
| C9 | C8 | H4 | 120.0° | 119.9° |
| C16 | C10 | C9 | 119.4° | 120.0° |
| C16 | C10 | O3 | 122.2° | 120.0° |
| C10 | C16 | H10 | 119.5° | 120.1° |
| C10 | C9 | CL | 120.0° | 119.9° |
| C9 | C10 | O3 | 118.4° | 120.0° |
| C10 | O3 | C11 | 120.9° | 118.0° |
| N1 | S | O | 103.4° | 106.4° |
| N1 | S | O1 | 110.6° | 106.4° |
| N1 | S | N | 105.6° | 107.2° |
| S | N1 | H18 | 116.0° | 120.1° |
| O3 | C11 | N2 | 119.5° | 119.7° |
| O3 | C11 | C12 | 115.6° | 119.6° |
| O | S | O1 | 117.3° | 123.1° |
| O | S | N | 109.5° | 106.4° |
| O1 | S | N | 109.6° | 106.4° |
| S | N | C | 119.0° | 120.0° |
| S | N | C1 | 118.6° | 120.0° |
| N2 | C11 | C12 | 124.8° | 120.6° |
| C11 | N2 | C15 | 116.4° | 121.6° |
| C11 | C12 | C13 | 116.9° | 119.1° |
| C11 | C12 | H9 | 121.6° | 120.5° |
| N2 | C15 | C14 | 123.9° | 120.9° |
| N2 | C15 | H6 | 118.0° | 119.6° |
| C12 | C13 | C14 | 119.8° | 118.5° |
| C12 | C13 | H8 | 120.1° | 120.8° |
| C13 | C12 | H9 | 121.5° | 120.5° |
| C | N | C1 | 114.3° | 120.0° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | C1 | H19 | 109.5° | 109.5° |
| N | C1 | H20 | 109.5° | 109.4° |
| N | C1 | H21 | 109.5° | 109.5° |
| C15 | C14 | C13 | 118.1° | 119.2° |
| C14 | C15 | H6 | 118.0° | 119.5° |
| C15 | C14 | H7 | 120.9° | 120.4° |
| C13 | C14 | H7 | 120.9° | 120.4° |
| C14 | C13 | H8 | 120.1° | 120.7° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H15 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.4° |
| H19 | C1 | H21 | 109.4° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C19 | C18 | H13 | 180.0° | 179.9° |
| C19 | N3 | C20 | H12 | 180.0° | 180.0° |
| N3 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | N3 | C20 | C17 | 0.4° | 0.0° |
| C19 | N3 | C20 | C21 | 177.7° | 179.9° |
| N3 | C19 | C18 | H14 | 179.9° | 180.0° |
| C18 | C19 | N3 | C20 | 0.3° | 0.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | C20 | 0.1° | 0.0° |
| C19 | C18 | C17 | C5 | 177.2° | 180.0° |
| C18 | C19 | N3 | H12 | 179.7° | 179.9° |
| N3 | C20 | C17 | C18 | 0.3° | 0.0° |
| N3 | C20 | C21 | C22 | 2.0° | 0.0° |
| N3 | C20 | C17 | C21 | 178.1° | 180.0° |
| N3 | C20 | C17 | C5 | 177.9° | 180.0° |
| N3 | C20 | C21 | C3 | 177.5° | 179.8° |
| C20 | N3 | C19 | H13 | 179.7° | 179.9° |
| C18 | C17 | C20 | C5 | 177.7° | 180.0° |
| C18 | C17 | C20 | C21 | 177.8° | 180.0° |
| C18 | C17 | C5 | C4 | 177.8° | 180.0° |
| C18 | C17 | C5 | C6 | 1.3° | 0.3° |
| C17 | C18 | C19 | H13 | 179.9° | 179.9° |
| C22 | C21 | C20 | C17 | 179.7° | 180.0° |
| C22 | C21 | C20 | C3 | 179.5° | 179.8° |
| C22 | C21 | C3 | C4 | 179.6° | 179.7° |
| C22 | C21 | C3 | C2 | 3.9° | 0.2° |
| C21 | C22 | H15 | H16 | 120.0° | 120.0° |
| C21 | C22 | H15 | H17 | 120.0° | 120.0° |
| C21 | C22 | H16 | H17 | 120.0° | 120.0° |
| C17 | C20 | C21 | C3 | 0.2° | 0.2° |
| C20 | C17 | C5 | C4 | 0.9° | 0.0° |
| C20 | C17 | C5 | C6 | 178.2° | 179.7° |
| C17 | C20 | N3 | H12 | 179.7° | 179.9° |
| C20 | C17 | C18 | H14 | 179.9° | 180.0° |
| C21 | C20 | C17 | C5 | 0.2° | 0.0° |
| C20 | C21 | C3 | C4 | 0.9° | 0.5° |
| C20 | C21 | C3 | C2 | 175.6° | 180.0° |
| C21 | C20 | N3 | H12 | 2.3° | 0.1° |
| C20 | C21 | C22 | H15 | 90.3° | 97.2° |
| C20 | C21 | C22 | H16 | 149.8° | 142.9° |
| C20 | C21 | C22 | H17 | 29.8° | 22.8° |
| C17 | C5 | C4 | C6 | 179.1° | 179.7° |
| C17 | C5 | C4 | C3 | 1.6° | 0.3° |
| C17 | C5 | C6 | C7 | 45.4° | 50.3° |
| C17 | C5 | C6 | C16 | 133.2° | 129.5° |
| C17 | C5 | C4 | H11 | 178.4° | 179.8° |
| C5 | C17 | C18 | H14 | 2.8° | 0.1° |
| C21 | C3 | C4 | C5 | 1.7° | 0.5° |
| C21 | C3 | C4 | C2 | 176.6° | 179.5° |
| C21 | C3 | C2 | O2 | 19.3° | 6.7° |
| C21 | C3 | C2 | N1 | 162.8° | 173.4° |
| C21 | C3 | C4 | H11 | 178.3° | 179.5° |
| C3 | C21 | C22 | H15 | 90.3° | 82.6° |
| C3 | C21 | C22 | H16 | 29.7° | 37.3° |
| C3 | C21 | C22 | H17 | 149.7° | 157.4° |
| C5 | C4 | C3 | H11 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 174.9° | 180.0° |
| C4 | C5 | C6 | C7 | 135.6° | 130.0° |
| C4 | C5 | C6 | C16 | 45.8° | 50.2° |
| C6 | C5 | C4 | C3 | 177.5° | 180.0° |
| C5 | C6 | C7 | C16 | 178.6° | 179.8° |
| C5 | C6 | C7 | C8 | 177.4° | 180.0° |
| C5 | C6 | C16 | C10 | 177.6° | 179.8° |
| C5 | C6 | C7 | H5 | 2.6° | 0.1° |
| C5 | C6 | C16 | H10 | 2.4° | 0.2° |
| C6 | C5 | C4 | H11 | 2.6° | 0.1° |
| C4 | C3 | C2 | O2 | 157.3° | 173.8° |
| C4 | C3 | C2 | N1 | 20.6° | 6.1° |
| C3 | C2 | O2 | N1 | 177.8° | 179.9° |
| C3 | C2 | N1 | S | 179.6° | 180.0° |
| C2 | C3 | C4 | H11 | 5.1° | 0.0° |
| C3 | C2 | N1 | H18 | 0.4° | 0.1° |
| O2 | C2 | N1 | S | 2.4° | 0.1° |
| O2 | C2 | N1 | H18 | 177.6° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C6 | C16 | C10 | 1.0° | 0.5° |
| C6 | C7 | C8 | H4 | 179.7° | 179.9° |
| C7 | C6 | C16 | H10 | 179.0° | 180.0° |
| C8 | C7 | C6 | C16 | 1.2° | 0.3° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C7 | C8 | C9 | CL | 177.3° | 179.7° |
| C6 | C16 | C10 | H10 | 180.0° | 179.6° |
| C6 | C16 | C10 | C9 | 0.2° | 0.5° |
| C6 | C16 | C10 | O3 | 179.1° | 179.5° |
| C16 | C6 | C7 | H5 | 178.8° | 179.7° |
| C2 | N1 | S | H18 | 180.0° | 179.9° |
| C2 | N1 | S | O | 42.1° | 178.6° |
| C2 | N1 | S | O1 | 84.3° | 48.5° |
| C2 | N1 | S | N | 157.2° | 65.0° |
| C8 | C9 | C10 | C16 | 1.1° | 0.2° |
| C8 | C9 | C10 | CL | 178.2° | 179.7° |
| C8 | C9 | C10 | O3 | 180.0° | 179.7° |
| C9 | C8 | C7 | H5 | 179.8° | 179.9° |
| C16 | C10 | C9 | O3 | 178.9° | 180.0° |
| C16 | C10 | C9 | CL | 177.1° | 180.0° |
| C16 | C10 | O3 | C11 | 86.5° | 94.0° |
| C9 | C10 | O3 | C11 | 94.6° | 86.0° |
| C10 | C9 | C8 | H4 | 179.1° | 179.9° |
| C9 | C10 | C16 | H10 | 179.8° | 180.0° |
| CL | C9 | C10 | O3 | 1.8° | 0.0° |
| CL | C9 | C8 | H4 | 2.7° | 0.3° |
| C10 | O3 | C11 | N2 | 5.2° | 6.6° |
| C10 | O3 | C11 | C12 | 174.8° | 173.7° |
| O3 | C10 | C16 | H10 | 1.0° | 0.1° |
| N1 | S | O | O1 | 122.0° | 122.9° |
| N1 | S | O | N | 112.2° | 114.1° |
| N1 | S | O1 | N | 116.0° | 114.1° |
| N1 | S | N | C | 0.5° | 90.0° |
| N1 | S | N | C1 | 146.4° | 89.8° |
| O3 | C11 | N2 | C12 | 180.0° | 179.7° |
| O3 | C11 | N2 | C15 | 179.6° | 180.0° |
| O3 | C11 | C12 | C13 | 179.6° | 179.8° |
| O3 | C11 | C12 | H9 | 0.4° | 0.1° |
| O | S | O1 | N | 125.7° | 123.0° |
| O | S | N | C | 110.2° | 23.5° |
| O | S | N | C1 | 102.9° | 156.7° |
| O | S | N1 | H18 | 137.9° | 1.5° |
| O1 | S | N | C | 119.7° | 156.5° |
| O1 | S | N | C1 | 27.2° | 23.8° |
| O1 | S | N1 | H18 | 95.7° | 131.4° |
| S | N | C | C1 | 148.3° | 179.8° |
| S | N | C | H1 | 180.0° | 179.7° |
| S | N | C | H2 | 60.0° | 59.8° |
| S | N | C | H3 | 60.0° | 60.3° |
| N | S | N1 | H18 | 22.8° | 115.0° |
| S | N | C1 | H19 | 180.0° | 90.2° |
| S | N | C1 | H20 | 60.0° | 29.7° |
| S | N | C1 | H21 | 60.0° | 149.7° |
| N2 | C11 | C12 | C13 | 0.4° | 0.5° |
| C11 | N2 | C15 | C14 | 0.1° | 0.0° |
| C11 | N2 | C15 | H6 | 179.9° | 180.0° |
| N2 | C11 | C12 | H9 | 179.6° | 179.7° |
| C12 | C11 | N2 | C15 | 0.4° | 0.2° |
| C11 | C12 | C13 | H9 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.1° | 0.5° |
| C11 | C12 | C13 | H8 | 179.9° | 179.8° |
| N2 | C15 | C14 | H6 | 180.0° | 179.9° |
| N2 | C15 | C14 | C13 | 0.2° | 0.1° |
| N2 | C15 | C14 | H7 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C12 | C13 | C14 | H8 | 180.0° | 179.8° |
| C12 | C13 | C14 | H7 | 179.8° | 179.7° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.1° |
| C | N | C1 | H19 | 31.6° | 90.0° |
| C | N | C1 | H20 | 88.4° | 150.0° |
| C | N | C1 | H21 | 151.6° | 30.1° |
| C1 | N | C | H1 | 31.7° | 0.0° |
| C1 | N | C | H2 | 151.7° | 120.0° |
| C1 | N | C | H3 | 88.3° | 120.0° |
| N | C1 | H19 | H20 | 120.0° | 119.9° |
| N | C1 | H19 | H21 | 120.0° | 120.1° |
| N | C1 | H20 | H21 | 120.0° | 120.0° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H8 | 179.8° | 180.0° |
| C13 | C14 | C15 | H6 | 179.8° | 180.0° |
| C14 | C13 | C12 | H9 | 180.0° | 179.7° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C7 | H5 | 0.2° | 0.0° |
| H6 | C15 | C14 | H7 | 0.2° | 0.1° |
| H7 | C14 | C13 | H8 | 0.2° | 0.0° |
| H8 | C13 | C12 | H9 | 0.1° | 0.1° |
| H12 | N3 | C19 | H13 | 0.3° | 0.0° |
| H13 | C19 | C18 | H14 | 0.1° | 0.1° |
| H15 | C22 | H16 | H17 | 120.0° | 120.0° |
| H19 | C1 | H20 | H21 | 120.0° | 120.0° |
