T0X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.48Å | |
| O | C16 | doub | 1.21Å | 1.35Å | |
| O1 | C16 | sing | 1.35Å | 1.22Å | |
| C16 | C2 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| C12 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.45Å | |
| C5 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N | trip | 1.14Å | 1.15Å | |
| C8 | CL | sing | 1.74Å | 1.70Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 123.3° | 120.0° |
| C | C1 | C15 | 120.6° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| O | C16 | O1 | 118.8° | 120.0° |
| O | C16 | C2 | 113.9° | 120.0° |
| O1 | C16 | C2 | 127.3° | 120.0° |
| C16 | O1 | H1 | 109.5° | 117.0° |
| C16 | C2 | C1 | 121.7° | 119.8° |
| C16 | C2 | C3 | 115.5° | 119.8° |
| C2 | C1 | C15 | 116.1° | 120.1° |
| C1 | C2 | C3 | 122.7° | 120.4° |
| C1 | C15 | N1 | 130.1° | 133.2° |
| C1 | C15 | C12 | 122.4° | 119.8° |
| C2 | C3 | C4 | 120.7° | 120.2° |
| C2 | C3 | H2 | 119.7° | 119.9° |
| C15 | N1 | C14 | 108.3° | 108.8° |
| N1 | C15 | C12 | 107.6° | 107.0° |
| C15 | N1 | H8 | 125.8° | 125.6° |
| N1 | C14 | C13 | 109.4° | 109.7° |
| N1 | C14 | H7 | 125.3° | 125.1° |
| C14 | N1 | H8 | 125.8° | 125.6° |
| C15 | C12 | C4 | 119.4° | 119.9° |
| C15 | C12 | C13 | 107.4° | 106.6° |
| C3 | C4 | C12 | 118.7° | 119.6° |
| C3 | C4 | C5 | 121.0° | 120.2° |
| C4 | C3 | H2 | 119.7° | 119.9° |
| C14 | C13 | C12 | 107.3° | 107.9° |
| C14 | C13 | H6 | 126.4° | 126.1° |
| C13 | C14 | H7 | 125.3° | 125.2° |
| C4 | C12 | C13 | 133.2° | 133.4° |
| C12 | C4 | C5 | 120.3° | 120.2° |
| C12 | C13 | H6 | 126.3° | 126.0° |
| C4 | C5 | C10 | 119.1° | 120.1° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C10 | C5 | C6 | 120.6° | 119.9° |
| C5 | C10 | C9 | 119.4° | 119.8° |
| C5 | C10 | H5 | 120.3° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.2° |
| C5 | C6 | H3 | 120.0° | 119.9° |
| C10 | C9 | C11 | 120.2° | 120.1° |
| C10 | C9 | C8 | 119.6° | 119.8° |
| C9 | C10 | H5 | 120.3° | 120.1° |
| C6 | C7 | C8 | 118.9° | 120.3° |
| C7 | C6 | H3 | 120.0° | 119.9° |
| C6 | C7 | H4 | 120.6° | 119.9° |
| C11 | C9 | C8 | 120.2° | 120.1° |
| C9 | C11 | N | 179.3° | 180.0° |
| C9 | C8 | C7 | 121.5° | 120.1° |
| C9 | C8 | CL | 119.2° | 120.0° |
| C7 | C8 | CL | 119.4° | 120.0° |
| C8 | C7 | H4 | 120.5° | 119.9° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C16 | 0.9° | 0.3° |
| C | C1 | C2 | C15 | 179.9° | 179.7° |
| C | C1 | C2 | C3 | 179.6° | 179.7° |
| C | C1 | C15 | N1 | 0.5° | 0.2° |
| C | C1 | C15 | C12 | 179.7° | 179.7° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.1° |
| C1 | C | H10 | H11 | 120.0° | 120.1° |
| O | C16 | O1 | C2 | 180.0° | 180.0° |
| O | C16 | C2 | C1 | 48.1° | 6.1° |
| O | C16 | C2 | C3 | 132.3° | 173.8° |
| O | C16 | O1 | H1 | 0.0° | 0.0° |
| O1 | C16 | C2 | C1 | 131.9° | 173.8° |
| O1 | C16 | C2 | C3 | 47.7° | 6.2° |
| C16 | C2 | C1 | C3 | 179.5° | 180.0° |
| C16 | C2 | C1 | C15 | 179.2° | 180.0° |
| C16 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | C16 | O1 | H1 | 180.0° | 180.0° |
| C16 | C2 | C3 | H2 | 0.6° | 0.0° |
| C2 | C1 | C15 | N1 | 179.6° | 179.9° |
| C2 | C1 | C15 | C12 | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C | H9 | 90.0° | 83.1° |
| C2 | C1 | C | H10 | 150.0° | 156.9° |
| C2 | C1 | C | H11 | 30.1° | 36.9° |
| C15 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C15 | N1 | C12 | 179.9° | 180.0° |
| C1 | C15 | N1 | C14 | 179.8° | 180.0° |
| C1 | C15 | C12 | C4 | 0.1° | 0.0° |
| C1 | C15 | C12 | C13 | 179.8° | 180.0° |
| C1 | C15 | N1 | H8 | 0.2° | 0.1° |
| C15 | C1 | C | H9 | 89.9° | 97.2° |
| C15 | C1 | C | H10 | 30.1° | 22.8° |
| C15 | C1 | C | H11 | 150.0° | 142.8° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C12 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 179.1° | 180.0° |
| C15 | N1 | C14 | H8 | 180.0° | 179.9° |
| C15 | N1 | C14 | C13 | 0.0° | 0.1° |
| N1 | C15 | C12 | C4 | 180.0° | 179.9° |
| N1 | C15 | C12 | C13 | 0.1° | 0.0° |
| C15 | N1 | C14 | H7 | 180.0° | 179.9° |
| C14 | N1 | C15 | C12 | 0.1° | 0.1° |
| N1 | C14 | C13 | H7 | 180.0° | 180.0° |
| N1 | C14 | C13 | C12 | 0.0° | 0.1° |
| N1 | C14 | C13 | H6 | 180.0° | 180.0° |
| C15 | C12 | C4 | C3 | 0.3° | 0.0° |
| C15 | C12 | C13 | C14 | 0.1° | 0.0° |
| C15 | C12 | C4 | C13 | 179.9° | 180.0° |
| C15 | C12 | C4 | C5 | 179.0° | 180.0° |
| C15 | C12 | C13 | H6 | 179.9° | 179.9° |
| C12 | C15 | N1 | H8 | 179.9° | 180.0° |
| C3 | C4 | C12 | C5 | 179.3° | 180.0° |
| C3 | C4 | C12 | C13 | 179.5° | 180.0° |
| C3 | C4 | C5 | C10 | 40.0° | 50.0° |
| C3 | C4 | C5 | C6 | 140.4° | 130.3° |
| C14 | C13 | C12 | C4 | 179.9° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | N1 | H8 | 179.9° | 180.0° |
| C12 | C4 | C5 | C10 | 139.3° | 130.0° |
| C12 | C4 | C5 | C6 | 40.3° | 49.7° |
| C12 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C12 | C13 | H6 | 0.1° | 0.1° |
| C13 | C12 | C4 | C5 | 1.2° | 0.1° |
| C12 | C13 | C14 | H7 | 179.9° | 180.0° |
| C4 | C5 | C10 | C6 | 179.6° | 179.7° |
| C4 | C5 | C10 | C9 | 179.4° | 179.7° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C5 | C4 | C3 | H2 | 0.9° | 0.0° |
| C4 | C5 | C6 | H3 | 0.5° | 0.1° |
| C4 | C5 | C10 | H5 | 0.6° | 0.0° |
| C5 | C10 | C9 | H5 | 180.0° | 179.7° |
| C10 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C10 | C9 | C11 | 179.5° | 179.7° |
| C5 | C10 | C9 | C8 | 0.1° | 0.6° |
| C10 | C5 | C6 | H3 | 179.9° | 179.8° |
| C6 | C5 | C10 | C9 | 0.2° | 0.5° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C6 | C5 | C10 | H5 | 179.8° | 179.7° |
| C10 | C9 | C11 | C8 | 179.6° | 179.7° |
| C10 | C9 | C8 | C7 | 0.2° | 0.3° |
| C10 | C9 | C11 | N | 4.2° | 20.4° |
| C10 | C9 | C8 | CL | 179.3° | 179.7° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL | 179.3° | 180.0° |
| C11 | C9 | C8 | C7 | 179.8° | 179.9° |
| C11 | C9 | C8 | CL | 0.3° | 0.0° |
| C11 | C9 | C10 | H5 | 0.5° | 0.0° |
| C9 | C8 | C7 | CL | 179.5° | 180.0° |
| C8 | C9 | C11 | N | 175.4° | 159.8° |
| C9 | C8 | C7 | H4 | 179.8° | 180.0° |
| C8 | C9 | C10 | H5 | 179.9° | 179.7° |
| C8 | C7 | C6 | H3 | 179.9° | 180.0° |
| CL | C8 | C7 | H4 | 0.7° | 0.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.0° |
| H6 | C13 | C14 | H7 | 0.0° | 0.1° |
| H7 | C14 | N1 | H8 | 0.0° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
