T3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.36Å | Aromatic |
| N4 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C19 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C16 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C | N | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.51Å | |
| C6 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| N1 | S | sing | 1.66Å | 1.66Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C10 | O3 | sing | 1.36Å | 1.41Å | |
| O3 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C18 | C17 | 110.2° | 109.6° |
| C18 | N4 | C19 | 108.7° | 108.9° |
| C18 | N4 | H12 | 125.6° | 125.5° |
| N4 | C18 | H13 | 124.9° | 125.2° |
| C18 | C17 | C16 | 106.4° | 107.9° |
| C17 | C18 | H13 | 124.9° | 125.2° |
| C18 | C17 | H14 | 126.8° | 126.1° |
| N4 | C19 | C16 | 107.5° | 107.0° |
| N4 | C19 | C20 | 128.3° | 133.2° |
| C19 | N4 | H12 | 125.7° | 125.6° |
| C17 | C16 | C19 | 107.2° | 106.6° |
| C17 | C16 | C5 | 134.1° | 133.5° |
| C16 | C17 | H14 | 126.8° | 126.1° |
| C16 | C19 | C20 | 124.2° | 119.8° |
| C19 | C16 | C5 | 118.6° | 119.9° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C19 | C20 | C3 | 115.1° | 120.0° |
| C21 | C20 | C3 | 124.5° | 120.0° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C21 | H16 | 109.5° | 109.5° |
| C20 | C21 | H17 | 109.5° | 109.5° |
| C16 | C5 | C6 | 120.9° | 120.1° |
| C16 | C5 | C4 | 118.6° | 119.6° |
| C20 | C3 | C4 | 122.4° | 120.4° |
| C20 | C3 | C2 | 121.6° | 119.8° |
| C | N | C1 | 114.9° | 120.0° |
| C | N | S | 117.9° | 120.0° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.5° | 109.5° |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C5 | C6 | C7 | 121.3° | 120.1° |
| C5 | C6 | C15 | 120.3° | 120.1° |
| C5 | C4 | C3 | 121.0° | 120.2° |
| C5 | C4 | H6 | 119.5° | 119.9° |
| C6 | C7 | C8 | 121.3° | 120.0° |
| C7 | C6 | C15 | 118.3° | 119.8° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.2° |
| C8 | C7 | H7 | 119.4° | 120.0° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| C4 | C3 | C2 | 116.0° | 119.8° |
| C3 | C4 | H6 | 119.5° | 119.9° |
| C3 | C2 | N1 | 117.0° | 120.0° |
| C3 | C2 | O2 | 121.2° | 120.0° |
| C6 | C15 | C10 | 120.9° | 119.8° |
| C6 | C15 | H11 | 119.5° | 120.1° |
| C1 | N | S | 118.9° | 120.0° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C1 | H4 | 109.4° | 109.5° |
| N | C1 | H5 | 109.4° | 109.4° |
| N | S | N1 | 103.3° | 107.2° |
| N | S | O | 109.4° | 106.4° |
| N | S | O1 | 110.8° | 106.4° |
| C8 | C9 | C10 | 120.3° | 120.2° |
| C8 | C9 | CL | 119.9° | 119.9° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C2 | N1 | S | 128.9° | 120.0° |
| N1 | C2 | O2 | 120.7° | 120.0° |
| C2 | N1 | H9 | 115.5° | 120.0° |
| N1 | S | O | 104.9° | 106.4° |
| N1 | S | O1 | 107.4° | 106.4° |
| S | N1 | H9 | 115.6° | 119.9° |
| C15 | C10 | C9 | 119.5° | 120.0° |
| C15 | C10 | O3 | 122.1° | 120.0° |
| C10 | C15 | H11 | 119.6° | 120.1° |
| C10 | C9 | CL | 119.8° | 119.9° |
| C9 | C10 | O3 | 118.4° | 120.0° |
| O | S | O1 | 119.7° | 123.2° |
| C10 | O3 | C11 | 124.0° | 118.0° |
| O3 | C11 | N3 | 120.1° | 120.1° |
| O3 | C11 | C12 | 117.1° | 120.1° |
| N3 | C11 | C12 | 122.7° | 119.9° |
| C11 | N3 | C14 | 115.8° | 119.9° |
| C11 | C12 | N2 | 120.9° | 119.9° |
| C11 | C12 | H1 | 119.6° | 120.1° |
| N3 | C14 | C13 | 122.1° | 120.1° |
| N3 | C14 | H10 | 119.0° | 120.0° |
| C12 | N2 | C13 | 116.7° | 120.1° |
| N2 | C12 | H1 | 119.6° | 120.0° |
| C14 | C13 | N2 | 121.9° | 120.2° |
| C14 | C13 | H2 | 119.1° | 119.9° |
| C13 | C14 | H10 | 118.9° | 120.0° |
| N2 | C13 | H2 | 119.1° | 119.9° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.4° | 109.4° |
| H15 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.5° | 109.4° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C18 | C17 | H13 | 180.0° | 180.0° |
| C18 | N4 | C19 | H12 | 180.0° | 179.9° |
| N4 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | N4 | C19 | C16 | 0.0° | 0.0° |
| C18 | N4 | C19 | C20 | 177.6° | 179.7° |
| N4 | C18 | C17 | H14 | 180.0° | 180.0° |
| C17 | C18 | N4 | C19 | 0.0° | 0.0° |
| C18 | C17 | C16 | H14 | 180.0° | 179.9° |
| C18 | C17 | C16 | C19 | 0.0° | 0.0° |
| C18 | C17 | C16 | C5 | 176.7° | 180.0° |
| C17 | C18 | N4 | H12 | 180.0° | 179.9° |
| N4 | C19 | C16 | C17 | 0.0° | 0.0° |
| N4 | C19 | C16 | C20 | 177.7° | 179.7° |
| N4 | C19 | C20 | C21 | 0.5° | 0.3° |
| N4 | C19 | C16 | C5 | 177.3° | 180.0° |
| N4 | C19 | C20 | C3 | 178.6° | 179.8° |
| C19 | N4 | C18 | H13 | 180.0° | 180.0° |
| C17 | C16 | C19 | C5 | 177.3° | 180.0° |
| C17 | C16 | C19 | C20 | 177.7° | 179.7° |
| C17 | C16 | C5 | C6 | 5.3° | 0.0° |
| C17 | C16 | C5 | C4 | 179.1° | 180.0° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C16 | C19 | C20 | C21 | 177.7° | 180.0° |
| C16 | C19 | C20 | C3 | 1.3° | 0.6° |
| C19 | C16 | C5 | C6 | 171.1° | 180.0° |
| C19 | C16 | C5 | C4 | 2.8° | 0.1° |
| C16 | C19 | N4 | H12 | 180.0° | 180.0° |
| C19 | C16 | C17 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | C3 | 179.0° | 179.4° |
| C20 | C19 | C16 | C5 | 0.4° | 0.2° |
| C19 | C20 | C3 | C4 | 0.8° | 0.6° |
| C19 | C20 | C3 | C2 | 179.5° | 179.7° |
| C20 | C19 | N4 | H12 | 2.4° | 0.3° |
| C19 | C20 | C21 | H15 | 90.5° | 97.0° |
| C19 | C20 | C21 | H16 | 149.5° | 143.1° |
| C19 | C20 | C21 | H17 | 29.5° | 23.1° |
| C21 | C20 | C3 | C4 | 178.2° | 180.0° |
| C21 | C20 | C3 | C2 | 0.4° | 0.3° |
| C20 | C21 | H15 | H16 | 120.0° | 119.9° |
| C20 | C21 | H15 | H17 | 120.0° | 120.1° |
| C20 | C21 | H16 | H17 | 120.0° | 120.0° |
| C16 | C5 | C6 | C4 | 173.7° | 180.0° |
| C16 | C5 | C6 | C7 | 52.0° | 49.8° |
| C16 | C5 | C4 | C3 | 3.3° | 0.0° |
| C16 | C5 | C6 | C15 | 132.7° | 130.0° |
| C16 | C5 | C4 | H6 | 176.7° | 180.0° |
| C5 | C16 | C17 | H14 | 3.3° | 0.1° |
| C20 | C3 | C4 | C5 | 1.5° | 0.3° |
| C20 | C3 | C4 | C2 | 178.7° | 179.7° |
| C20 | C3 | C2 | N1 | 53.9° | 174.0° |
| C20 | C3 | C2 | O2 | 138.2° | 5.9° |
| C20 | C3 | C4 | H6 | 178.5° | 179.7° |
| C3 | C20 | C21 | H15 | 90.5° | 83.6° |
| C3 | C20 | C21 | H16 | 29.5° | 36.3° |
| C3 | C20 | C21 | H17 | 149.4° | 156.3° |
| C | N | C1 | S | 147.5° | 180.0° |
| C | N | S | N1 | 48.1° | 90.0° |
| C | N | S | O | 63.2° | 156.5° |
| C | N | S | O1 | 162.8° | 23.5° |
| C | N | C1 | H3 | 180.0° | 90.1° |
| C | N | C1 | H4 | 60.0° | 30.0° |
| C | N | C1 | H5 | 60.0° | 150.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N | C | H18 | H20 | 120.0° | 120.0° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| C5 | C6 | C7 | C15 | 175.5° | 179.8° |
| C5 | C6 | C7 | C8 | 174.5° | 180.0° |
| C6 | C5 | C4 | C3 | 170.6° | 180.0° |
| C5 | C6 | C15 | C10 | 173.1° | 180.0° |
| C6 | C5 | C4 | H6 | 9.4° | 0.0° |
| C5 | C6 | C7 | H7 | 5.5° | 0.0° |
| C5 | C6 | C15 | H11 | 7.0° | 0.1° |
| C4 | C5 | C6 | C7 | 134.3° | 130.3° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 177.2° | 180.0° |
| C4 | C5 | C6 | C15 | 41.1° | 49.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C15 | C10 | 2.5° | 0.3° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C15 | H11 | 177.5° | 179.7° |
| C8 | C7 | C6 | C15 | 1.0° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.3° |
| C7 | C8 | C9 | CL | 176.1° | 179.7° |
| C4 | C3 | C2 | N1 | 124.8° | 6.3° |
| C4 | C3 | C2 | O2 | 43.1° | 173.8° |
| C3 | C2 | N1 | O2 | 168.0° | 179.9° |
| C3 | C2 | N1 | S | 179.9° | 180.0° |
| C2 | C3 | C4 | H6 | 2.8° | 0.0° |
| C3 | C2 | N1 | H9 | 0.1° | 0.1° |
| C6 | C15 | C10 | H11 | 180.0° | 180.0° |
| C6 | C15 | C10 | C9 | 2.9° | 0.0° |
| C6 | C15 | C10 | O3 | 178.0° | 179.7° |
| C15 | C6 | C7 | H7 | 179.0° | 179.8° |
| C1 | N | S | N1 | 98.4° | 90.0° |
| C1 | N | S | O | 150.2° | 23.5° |
| C1 | N | S | O1 | 16.2° | 156.5° |
| N | C1 | H3 | H4 | 120.0° | 120.1° |
| N | C1 | H3 | H5 | 120.0° | 119.9° |
| N | C1 | H4 | H5 | 119.9° | 120.0° |
| C1 | N | C | H18 | 180.0° | 0.0° |
| C1 | N | C | H19 | 60.0° | 120.0° |
| C1 | N | C | H20 | 60.0° | 120.0° |
| N | S | N1 | C2 | 174.9° | 65.0° |
| N | S | N1 | O | 114.5° | 113.6° |
| N | S | N1 | O1 | 117.1° | 113.5° |
| N | S | O | O1 | 129.3° | 123.0° |
| S | N | C1 | H3 | 32.5° | 90.0° |
| S | N | C1 | H4 | 87.5° | 150.0° |
| S | N | C1 | H5 | 152.5° | 30.0° |
| N | S | N1 | H9 | 5.1° | 115.0° |
| S | N | C | H18 | 32.1° | 180.0° |
| S | N | C | H19 | 152.1° | 60.0° |
| S | N | C | H20 | 87.9° | 60.0° |
| C8 | C9 | C10 | C15 | 2.0° | 0.3° |
| C8 | C9 | C10 | CL | 176.6° | 180.0° |
| C8 | C9 | C10 | O3 | 178.9° | 180.0° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| C2 | N1 | S | H9 | 180.0° | 179.9° |
| C2 | N1 | S | O | 70.6° | 178.5° |
| C2 | N1 | S | O1 | 57.8° | 48.6° |
| S | N1 | C2 | O2 | 12.1° | 0.0° |
| N1 | S | O | O1 | 120.5° | 122.9° |
| C15 | C10 | C9 | O3 | 179.1° | 179.8° |
| C15 | C10 | C9 | CL | 174.7° | 179.8° |
| C15 | C10 | O3 | C11 | 71.8° | 94.3° |
| O2 | C2 | N1 | H9 | 167.9° | 180.0° |
| C9 | C10 | O3 | C11 | 109.2° | 85.9° |
| C10 | C9 | C8 | H8 | 179.5° | 179.7° |
| C9 | C10 | C15 | H11 | 177.0° | 180.0° |
| CL | C9 | C10 | O3 | 4.4° | 0.0° |
| CL | C9 | C8 | H8 | 3.9° | 0.3° |
| O | S | N1 | H9 | 109.4° | 1.4° |
| O1 | S | N1 | H9 | 122.2° | 131.5° |
| C10 | O3 | C11 | N3 | 164.2° | 5.2° |
| C10 | O3 | C11 | C12 | 20.0° | 174.7° |
| O3 | C10 | C15 | H11 | 2.0° | 0.3° |
| O3 | C11 | N3 | C12 | 175.6° | 179.9° |
| O3 | C11 | N3 | C14 | 175.3° | 179.5° |
| O3 | C11 | C12 | N2 | 175.1° | 180.0° |
| O3 | C11 | C12 | H1 | 4.9° | 0.2° |
| N3 | C11 | C12 | N2 | 0.6° | 0.0° |
| C11 | N3 | C14 | C13 | 0.3° | 0.8° |
| N3 | C11 | C12 | H1 | 179.4° | 179.7° |
| C11 | N3 | C14 | H10 | 179.7° | 180.0° |
| C12 | C11 | N3 | C14 | 0.3° | 0.5° |
| C11 | C12 | N2 | H1 | 180.0° | 179.8° |
| C11 | C12 | N2 | C13 | 0.8° | 0.2° |
| N3 | C14 | C13 | H10 | 180.0° | 179.3° |
| N3 | C14 | C13 | N2 | 0.5° | 0.5° |
| N3 | C14 | C13 | H2 | 179.5° | 179.5° |
| C12 | N2 | C13 | C14 | 0.8° | 0.0° |
| C12 | N2 | C13 | H2 | 179.3° | 180.0° |
| C14 | C13 | N2 | H2 | 180.0° | 180.0° |
| C13 | N2 | C12 | H1 | 179.2° | 180.0° |
| N2 | C13 | C14 | H10 | 179.5° | 179.8° |
| H2 | C13 | C14 | H10 | 0.5° | 0.2° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H12 | N4 | C18 | H13 | 0.0° | 0.1° |
| H13 | C18 | C17 | H14 | 0.0° | 0.0° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
| H18 | C | H19 | H20 | 120.0° | 119.9° |
