T3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.35Å | Aromatic |
| N2 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.42Å | 1.44Å | Aromatic |
| C15 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C12 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C | N | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | S | sing | 1.66Å | 1.60Å | |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| N1 | S | sing | 1.66Å | 1.61Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| O | S | doub | 1.42Å | 1.42Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| 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 | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C14 | C13 | 110.9° | 109.7° |
| C14 | N2 | C15 | 107.7° | 108.8° |
| C14 | N2 | H9 | 126.2° | 125.6° |
| N2 | C14 | H10 | 124.5° | 125.1° |
| C14 | C13 | C12 | 106.0° | 107.9° |
| C13 | C14 | H10 | 124.6° | 125.2° |
| C14 | C13 | H11 | 127.0° | 126.0° |
| N2 | C15 | C12 | 108.3° | 107.0° |
| N2 | C15 | C16 | 127.3° | 133.2° |
| C15 | N2 | H9 | 126.1° | 125.5° |
| C13 | C12 | C15 | 107.1° | 106.7° |
| C13 | C12 | C5 | 133.3° | 133.4° |
| C12 | C13 | H11 | 127.0° | 126.1° |
| C12 | C15 | C16 | 124.3° | 119.8° |
| C15 | C12 | C5 | 119.4° | 119.9° |
| C15 | C16 | C17 | 122.0° | 120.0° |
| C15 | C16 | C3 | 113.9° | 120.1° |
| C17 | C16 | C3 | 124.1° | 120.0° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.4° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C12 | C5 | C6 | 125.0° | 120.2° |
| C12 | C5 | C4 | 118.1° | 119.6° |
| C16 | C3 | C4 | 123.1° | 120.5° |
| C16 | C3 | C2 | 120.3° | 119.8° |
| C | N | C1 | 114.1° | 120.0° |
| C | N | S | 118.1° | 120.0° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| C6 | C5 | C4 | 116.9° | 120.2° |
| C5 | C6 | C11 | 120.9° | 120.2° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C5 | C4 | C3 | 121.1° | 120.1° |
| C5 | C4 | H8 | 119.4° | 120.0° |
| C6 | C11 | C10 | 121.3° | 119.9° |
| C11 | C6 | C7 | 118.1° | 119.7° |
| C6 | C11 | H7 | 119.3° | 120.0° |
| C11 | C10 | C9 | 119.1° | 120.1° |
| C11 | C10 | H6 | 120.5° | 120.0° |
| C10 | C11 | H7 | 119.4° | 120.0° |
| C4 | C3 | C2 | 116.5° | 119.8° |
| C3 | C4 | H8 | 119.5° | 119.9° |
| C3 | C2 | N1 | 116.8° | 120.0° |
| C3 | C2 | O2 | 121.5° | 120.0° |
| C6 | C7 | C8 | 121.2° | 119.9° |
| C6 | C7 | H5 | 119.4° | 120.1° |
| C10 | C9 | C8 | 121.1° | 120.2° |
| C10 | C9 | CL | 119.3° | 119.9° |
| C9 | C10 | H6 | 120.4° | 120.0° |
| C1 | N | S | 119.0° | 120.0° |
| N | C1 | H16 | 109.5° | 109.5° |
| N | C1 | H17 | 109.5° | 109.5° |
| N | C1 | H18 | 109.5° | 109.5° |
| N | S | N1 | 104.0° | 107.2° |
| N | S | O | 109.3° | 106.4° |
| N | S | O1 | 112.5° | 106.4° |
| C2 | N1 | S | 128.1° | 120.0° |
| N1 | C2 | O2 | 121.2° | 120.0° |
| C2 | N1 | H15 | 116.0° | 120.0° |
| N1 | S | O | 100.8° | 106.4° |
| N1 | S | O1 | 109.9° | 106.4° |
| S | N1 | H15 | 115.9° | 120.0° |
| C7 | C8 | C9 | 119.1° | 120.2° |
| C7 | C8 | H4 | 120.5° | 120.0° |
| C8 | C7 | H5 | 119.4° | 120.1° |
| C8 | C9 | CL | 119.6° | 119.9° |
| C9 | C8 | H4 | 120.5° | 119.9° |
| O | S | O1 | 118.7° | 123.2° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.4° |
| H16 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C14 | C13 | H10 | 180.0° | 179.9° |
| C14 | N2 | C15 | H9 | 180.0° | 179.9° |
| N2 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | N2 | C15 | C12 | 0.2° | 0.0° |
| C14 | N2 | C15 | C16 | 177.0° | 179.9° |
| N2 | C14 | C13 | H11 | 179.7° | 179.9° |
| C13 | C14 | N2 | C15 | 0.1° | 0.0° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | C15 | 0.4° | 0.0° |
| C14 | C13 | C12 | C5 | 174.9° | 180.0° |
| C13 | C14 | N2 | H9 | 179.9° | 180.0° |
| N2 | C15 | C12 | C13 | 0.4° | 0.0° |
| N2 | C15 | C12 | C16 | 176.9° | 180.0° |
| N2 | C15 | C16 | C17 | 5.6° | 0.1° |
| N2 | C15 | C12 | C5 | 175.7° | 180.0° |
| N2 | C15 | C16 | C3 | 174.6° | 179.7° |
| C15 | N2 | C14 | H10 | 180.0° | 179.9° |
| C13 | C12 | C15 | C5 | 176.0° | 180.0° |
| C13 | C12 | C15 | C16 | 177.3° | 179.9° |
| C13 | C12 | C5 | C6 | 8.3° | 0.0° |
| C13 | C12 | C5 | C4 | 174.2° | 179.7° |
| C12 | C13 | C14 | H10 | 179.7° | 179.9° |
| C12 | C15 | C16 | C17 | 178.1° | 180.0° |
| C12 | C15 | C16 | C3 | 1.7° | 0.2° |
| C15 | C12 | C5 | C6 | 176.9° | 180.0° |
| C15 | C12 | C5 | C4 | 0.6° | 0.3° |
| C12 | C15 | N2 | H9 | 179.8° | 180.0° |
| C15 | C12 | C13 | H11 | 179.6° | 179.9° |
| C15 | C16 | C17 | C3 | 179.8° | 179.8° |
| C16 | C15 | C12 | C5 | 1.2° | 0.0° |
| C15 | C16 | C3 | C4 | 0.4° | 0.2° |
| C15 | C16 | C3 | C2 | 178.7° | 180.0° |
| C16 | C15 | N2 | H9 | 3.1° | 0.0° |
| C15 | C16 | C17 | H12 | 90.1° | 96.7° |
| C15 | C16 | C17 | H13 | 149.9° | 143.3° |
| C15 | C16 | C17 | H14 | 29.9° | 23.3° |
| C17 | C16 | C3 | C4 | 179.4° | 180.0° |
| C17 | C16 | C3 | C2 | 1.2° | 0.2° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C16 | C17 | H12 | H14 | 120.0° | 120.0° |
| C16 | C17 | H13 | H14 | 120.0° | 120.0° |
| C12 | C5 | C6 | C4 | 177.6° | 179.7° |
| C12 | C5 | C6 | C11 | 44.2° | 129.7° |
| C12 | C5 | C4 | C3 | 1.8° | 0.3° |
| C12 | C5 | C6 | C7 | 136.8° | 51.0° |
| C12 | C5 | C4 | H8 | 178.2° | 179.8° |
| C5 | C12 | C13 | H11 | 5.1° | 0.1° |
| C16 | C3 | C4 | C5 | 1.3° | 0.1° |
| C16 | C3 | C4 | C2 | 178.3° | 179.8° |
| C16 | C3 | C2 | N1 | 59.2° | 173.9° |
| C16 | C3 | C2 | O2 | 128.6° | 6.1° |
| C16 | C3 | C4 | H8 | 178.7° | 180.0° |
| C3 | C16 | C17 | H12 | 90.1° | 83.5° |
| C3 | C16 | C17 | H13 | 29.9° | 36.5° |
| C3 | C16 | C17 | H14 | 149.9° | 156.5° |
| C | N | C1 | S | 146.8° | 179.8° |
| C | N | S | N1 | 48.9° | 90.3° |
| C | N | S | O | 58.1° | 156.2° |
| C | N | S | O1 | 167.8° | 23.3° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| C | N | C1 | H16 | 180.0° | 179.7° |
| C | N | C1 | H17 | 60.0° | 59.8° |
| C | N | C1 | H18 | 60.0° | 60.3° |
| C5 | C6 | C11 | C7 | 179.0° | 179.2° |
| C5 | C6 | C11 | C10 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 175.9° | 180.0° |
| C5 | C6 | C7 | C8 | 179.2° | 179.8° |
| C5 | C6 | C7 | H5 | 0.8° | 0.3° |
| C5 | C6 | C11 | H7 | 0.5° | 0.7° |
| C6 | C5 | C4 | H8 | 4.1° | 0.1° |
| C4 | C5 | C6 | C11 | 138.2° | 50.0° |
| C5 | C4 | C3 | H8 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 177.0° | 179.7° |
| C4 | C5 | C6 | C7 | 40.8° | 129.2° |
| C6 | C11 | C10 | H7 | 180.0° | 179.3° |
| C6 | C11 | C10 | C9 | 0.5° | 0.5° |
| C11 | C6 | C7 | C8 | 0.2° | 0.6° |
| C11 | C6 | C7 | H5 | 179.8° | 179.5° |
| C6 | C11 | C10 | H6 | 179.5° | 179.5° |
| C10 | C11 | C6 | C7 | 0.5° | 0.8° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.7° | 0.0° |
| C11 | C10 | C9 | CL | 177.6° | 179.8° |
| C4 | C3 | C2 | N1 | 119.1° | 6.4° |
| C4 | C3 | C2 | O2 | 53.0° | 173.7° |
| C3 | C2 | N1 | O2 | 172.2° | 179.9° |
| C3 | C2 | N1 | S | 179.7° | 180.0° |
| C2 | C3 | C4 | H8 | 3.0° | 0.2° |
| C3 | C2 | N1 | H15 | 0.3° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.0° | 0.1° |
| C6 | C7 | C8 | H4 | 179.0° | 180.0° |
| C7 | C6 | C11 | H7 | 179.5° | 179.9° |
| C10 | C9 | C8 | C7 | 2.0° | 0.2° |
| C10 | C9 | C8 | CL | 179.3° | 179.8° |
| C10 | C9 | C8 | H4 | 178.0° | 179.7° |
| C9 | C10 | C11 | H7 | 179.5° | 179.8° |
| C1 | N | S | N1 | 96.6° | 90.0° |
| C1 | N | S | O | 156.4° | 23.6° |
| C1 | N | S | O1 | 22.2° | 156.5° |
| C1 | N | C | H1 | 180.0° | 90.0° |
| C1 | N | C | H2 | 60.0° | 150.0° |
| C1 | N | C | H3 | 60.0° | 30.0° |
| N | C1 | H16 | H17 | 120.0° | 120.0° |
| N | C1 | H16 | H18 | 120.0° | 120.0° |
| N | C1 | H17 | H18 | 120.0° | 120.1° |
| N | S | N1 | C2 | 177.5° | 64.9° |
| N | S | N1 | O | 113.2° | 113.6° |
| N | S | N1 | O1 | 120.7° | 113.5° |
| N | S | O | O1 | 130.9° | 123.0° |
| S | N | C | H1 | 32.9° | 89.7° |
| S | N | C | H2 | 152.9° | 30.2° |
| S | N | C | H3 | 87.1° | 150.3° |
| N | S | N1 | H15 | 2.5° | 115.0° |
| S | N | C1 | H16 | 33.1° | 0.0° |
| S | N | C1 | H17 | 86.8° | 120.0° |
| S | N | C1 | H18 | 153.2° | 120.0° |
| C2 | N1 | S | H15 | 180.0° | 180.0° |
| C2 | N1 | S | O | 64.3° | 178.5° |
| C2 | N1 | S | O1 | 61.8° | 48.6° |
| S | N1 | C2 | O2 | 8.1° | 0.1° |
| N1 | S | O | O1 | 120.0° | 122.9° |
| O2 | C2 | N1 | H15 | 171.9° | 179.9° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | CL | 177.4° | 180.0° |
| C9 | C8 | C7 | H5 | 179.0° | 180.0° |
| C8 | C9 | C10 | H6 | 178.3° | 179.9° |
| CL | C9 | C8 | H4 | 2.7° | 0.1° |
| CL | C9 | C10 | H6 | 2.4° | 0.3° |
| O | S | N1 | H15 | 115.7° | 1.5° |
| O1 | S | N1 | H15 | 118.2° | 131.4° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C7 | H5 | 1.0° | 0.1° |
| H6 | C10 | C11 | H7 | 0.5° | 0.2° |
| H9 | N2 | C14 | H10 | 0.1° | 0.1° |
| H10 | C14 | C13 | H11 | 0.2° | 0.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H16 | C1 | H17 | H18 | 120.0° | 120.0° |
