T0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | N | sing | 1.47Å | 1.48Å | |
| C13 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N | C25 | sing | 1.47Å | 1.48Å | |
| N | C17 | sing | 1.47Å | 1.48Å | |
| C20 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | O | sing | 1.43Å | 1.42Å | |
| O | C10 | sing | 1.36Å | 1.38Å | |
| C5 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.51Å | |
| C10 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.48Å | 1.51Å | |
| C1 | C2 | doub | 1.36Å | 1.36Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C2 | C6 | sing | 1.47Å | 1.51Å | |
| C4 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | CL | sing | 1.80Å | 1.78Å | |
| C15 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C19 | C13 | 119.8° | 120.1° |
| C19 | C23 | C20 | 119.6° | 120.3° |
| C19 | C23 | H13 | 120.2° | 119.8° |
| C23 | C19 | H14 | 120.1° | 119.9° |
| C19 | C13 | C5 | 120.8° | 119.8° |
| C13 | C19 | H14 | 120.1° | 119.9° |
| C19 | C13 | H15 | 119.6° | 120.1° |
| C23 | C20 | C14 | 120.5° | 120.1° |
| C23 | C20 | H12 | 119.7° | 120.0° |
| C20 | C23 | H13 | 120.2° | 119.8° |
| C26 | N | C25 | 110.1° | 111.0° |
| C26 | N | C17 | 111.0° | 111.0° |
| N | C26 | H24 | 109.5° | 109.5° |
| N | C26 | H25 | 109.5° | 109.5° |
| N | C26 | H26 | 109.5° | 109.5° |
| C13 | C5 | C14 | 119.1° | 119.8° |
| C13 | C5 | C1 | 119.2° | 120.1° |
| C5 | C13 | H15 | 119.6° | 120.1° |
| C25 | N | C17 | 110.9° | 111.0° |
| N | C25 | H27 | 109.5° | 109.5° |
| N | C25 | H28 | 109.4° | 109.4° |
| N | C25 | H29 | 109.5° | 109.5° |
| N | C17 | C18 | 109.6° | 109.5° |
| N | C17 | H21 | 109.4° | 109.5° |
| N | C17 | H22 | 109.4° | 109.4° |
| C20 | C14 | C5 | 120.2° | 119.8° |
| C20 | C14 | H2 | 119.9° | 120.1° |
| C14 | C20 | H12 | 119.8° | 119.9° |
| C17 | C18 | O | 107.9° | 109.5° |
| C17 | C18 | H19 | 109.9° | 109.5° |
| C17 | C18 | H20 | 109.9° | 109.5° |
| C18 | C17 | H21 | 109.4° | 109.4° |
| C18 | C17 | H22 | 109.4° | 109.5° |
| C18 | O | C10 | 127.9° | 117.0° |
| O | C18 | H19 | 109.8° | 109.4° |
| O | C18 | H20 | 109.9° | 109.4° |
| O | C10 | C12 | 125.6° | 119.9° |
| O | C10 | C11 | 115.5° | 119.9° |
| C14 | C5 | C1 | 121.7° | 120.1° |
| C5 | C14 | H2 | 119.9° | 120.1° |
| C5 | C1 | C3 | 114.1° | 120.0° |
| C5 | C1 | C2 | 123.5° | 120.0° |
| C12 | C10 | C11 | 118.9° | 120.2° |
| C10 | C12 | C8 | 120.1° | 120.1° |
| C10 | C12 | H17 | 120.0° | 119.9° |
| C10 | C11 | C7 | 120.9° | 120.1° |
| C10 | C11 | H1 | 119.5° | 120.0° |
| C12 | C8 | C3 | 120.6° | 119.9° |
| C12 | C8 | H16 | 119.7° | 120.0° |
| C8 | C12 | H17 | 119.9° | 120.0° |
| C11 | C7 | C3 | 120.9° | 119.9° |
| C7 | C11 | H1 | 119.6° | 119.9° |
| C11 | C7 | H18 | 119.6° | 120.0° |
| C8 | C3 | C7 | 118.6° | 119.8° |
| C8 | C3 | C1 | 122.4° | 120.1° |
| C3 | C8 | H16 | 119.7° | 120.1° |
| C7 | C3 | C1 | 119.0° | 120.1° |
| C3 | C7 | H18 | 119.5° | 120.1° |
| C3 | C1 | C2 | 122.5° | 120.0° |
| C1 | C2 | C4 | 124.1° | 120.0° |
| C1 | C2 | C6 | 120.5° | 120.0° |
| C4 | C2 | C6 | 115.3° | 120.0° |
| C2 | C4 | C9 | 119.8° | 109.5° |
| C2 | C4 | H5 | 106.8° | 109.5° |
| C2 | C4 | H6 | 106.8° | 109.4° |
| C2 | C6 | C16 | 119.0° | 120.2° |
| C2 | C6 | C15 | 121.6° | 120.1° |
| C4 | C9 | CL | 114.8° | 109.5° |
| C4 | C9 | H3 | 108.1° | 109.4° |
| C4 | C9 | H4 | 108.1° | 109.4° |
| C9 | C4 | H5 | 106.8° | 109.5° |
| C9 | C4 | H6 | 106.8° | 109.5° |
| C16 | C6 | C15 | 119.4° | 119.7° |
| C6 | C16 | C22 | 120.6° | 119.8° |
| C6 | C16 | H7 | 119.7° | 120.1° |
| C6 | C15 | C21 | 119.9° | 119.8° |
| C6 | C15 | H11 | 120.1° | 120.1° |
| C16 | C22 | C24 | 119.9° | 120.2° |
| C22 | C16 | H7 | 119.7° | 120.1° |
| C16 | C22 | H8 | 120.0° | 119.9° |
| CL | C9 | H3 | 108.1° | 109.5° |
| CL | C9 | H4 | 108.1° | 109.5° |
| C15 | C21 | C24 | 120.6° | 120.2° |
| C15 | C21 | H10 | 119.7° | 119.9° |
| C21 | C15 | H11 | 120.0° | 120.1° |
| C22 | C24 | C21 | 119.6° | 120.3° |
| C24 | C22 | H8 | 120.1° | 119.8° |
| C22 | C24 | H9 | 120.2° | 119.9° |
| C21 | C24 | H9 | 120.2° | 119.8° |
| C24 | C21 | H10 | 119.7° | 119.9° |
| H3 | C9 | H4 | 109.5° | 109.6° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H24 | C26 | H25 | 109.5° | 109.5° |
| H24 | C26 | H26 | 109.5° | 109.5° |
| H25 | C26 | H26 | 109.5° | 109.4° |
| H27 | C25 | H28 | 109.4° | 109.5° |
| H27 | C25 | H29 | 109.5° | 109.5° |
| H28 | C25 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C19 | C13 | H14 | 180.0° | 179.7° |
| C19 | C23 | C20 | H13 | 180.0° | 180.0° |
| C23 | C19 | C13 | C5 | 0.4° | 0.3° |
| C19 | C23 | C20 | C14 | 0.4° | 0.0° |
| C19 | C23 | C20 | H12 | 179.6° | 180.0° |
| C23 | C19 | C13 | H15 | 179.7° | 180.0° |
| C13 | C19 | C23 | C20 | 0.2° | 0.3° |
| C19 | C13 | C5 | H15 | 180.0° | 179.7° |
| C19 | C13 | C5 | C14 | 0.7° | 0.0° |
| C19 | C13 | C5 | C1 | 179.5° | 180.0° |
| C13 | C19 | C23 | H13 | 179.8° | 179.7° |
| C23 | C20 | C14 | H12 | 180.0° | 180.0° |
| C23 | C20 | C14 | C5 | 0.7° | 0.3° |
| C23 | C20 | C14 | H2 | 179.4° | 180.0° |
| C20 | C23 | C19 | H14 | 179.8° | 180.0° |
| C26 | N | C25 | C17 | 123.3° | 123.9° |
| C26 | N | C17 | C18 | 150.1° | 72.6° |
| C26 | N | C17 | H21 | 30.1° | 47.3° |
| C26 | N | C17 | H22 | 89.9° | 167.4° |
| N | C26 | H24 | H25 | 120.0° | 120.0° |
| N | C26 | H24 | H26 | 120.0° | 120.0° |
| N | C26 | H25 | H26 | 120.0° | 120.0° |
| C26 | N | C25 | H27 | 180.0° | 171.5° |
| C26 | N | C25 | H28 | 60.0° | 51.5° |
| C26 | N | C25 | H29 | 60.0° | 68.4° |
| C13 | C5 | C14 | C20 | 0.8° | 0.3° |
| C13 | C5 | C14 | C1 | 178.8° | 180.0° |
| C13 | C5 | C1 | C3 | 55.1° | 114.8° |
| C13 | C5 | C1 | C2 | 123.7° | 65.1° |
| C13 | C5 | C14 | H2 | 179.2° | 180.0° |
| C5 | C13 | C19 | H14 | 179.6° | 180.0° |
| C25 | N | C17 | C18 | 87.1° | 163.4° |
| C25 | N | C17 | H21 | 152.9° | 76.6° |
| C25 | N | C17 | H22 | 32.9° | 43.4° |
| C25 | N | C26 | H24 | 180.0° | 56.1° |
| C25 | N | C26 | H25 | 60.0° | 176.1° |
| C25 | N | C26 | H26 | 60.0° | 63.9° |
| N | C25 | H27 | H28 | 120.0° | 120.0° |
| N | C25 | H27 | H29 | 120.0° | 120.1° |
| N | C25 | H28 | H29 | 120.0° | 120.0° |
| N | C17 | C18 | H21 | 120.0° | 120.0° |
| N | C17 | C18 | H22 | 120.0° | 120.0° |
| N | C17 | C18 | O | 157.6° | 63.5° |
| N | C17 | C18 | H19 | 82.7° | 56.5° |
| N | C17 | C18 | H20 | 37.8° | 176.5° |
| N | C17 | H21 | H22 | 119.9° | 120.0° |
| C17 | N | C26 | H24 | 56.8° | 180.0° |
| C17 | N | C26 | H25 | 176.8° | 60.0° |
| C17 | N | C26 | H26 | 63.2° | 60.0° |
| C17 | N | C25 | H27 | 56.7° | 64.6° |
| C17 | N | C25 | H28 | 63.3° | 175.5° |
| C17 | N | C25 | H29 | 176.7° | 55.5° |
| C20 | C14 | C5 | H2 | 180.0° | 179.7° |
| C20 | C14 | C5 | C1 | 179.7° | 179.7° |
| C14 | C20 | C23 | H13 | 179.7° | 180.0° |
| C17 | C18 | O | H19 | 119.7° | 120.0° |
| C17 | C18 | O | H20 | 119.8° | 120.0° |
| C17 | C18 | O | C10 | 163.8° | 180.0° |
| C17 | C18 | H19 | H20 | 120.8° | 120.0° |
| C18 | C17 | H21 | H22 | 119.9° | 120.0° |
| C18 | O | C10 | C12 | 10.4° | 180.0° |
| C18 | O | C10 | C11 | 170.1° | 0.0° |
| O | C18 | H19 | H20 | 120.7° | 120.0° |
| O | C18 | C17 | H21 | 37.5° | 176.5° |
| O | C18 | C17 | H22 | 82.4° | 56.5° |
| O | C10 | C12 | C11 | 179.4° | 180.0° |
| O | C10 | C12 | C8 | 179.5° | 179.5° |
| O | C10 | C11 | C7 | 179.9° | 180.0° |
| O | C10 | C11 | H1 | 0.0° | 0.3° |
| O | C10 | C12 | H17 | 0.5° | 0.3° |
| C10 | O | C18 | H19 | 44.1° | 60.0° |
| C10 | O | C18 | H20 | 76.4° | 60.0° |
| C14 | C5 | C1 | C3 | 123.7° | 65.2° |
| C14 | C5 | C1 | C2 | 57.4° | 114.8° |
| C5 | C14 | C20 | H12 | 179.3° | 179.7° |
| C14 | C5 | C13 | H15 | 179.4° | 179.7° |
| C5 | C1 | C3 | C8 | 55.7° | 65.0° |
| C5 | C1 | C3 | C7 | 121.0° | 115.0° |
| C5 | C1 | C3 | C2 | 178.9° | 179.9° |
| C5 | C1 | C2 | C4 | 1.8° | 6.5° |
| C5 | C1 | C2 | C6 | 178.3° | 173.6° |
| C1 | C5 | C14 | H2 | 0.4° | 0.0° |
| C1 | C5 | C13 | H15 | 0.5° | 0.3° |
| C10 | C12 | C8 | H17 | 180.0° | 179.2° |
| C12 | C10 | C11 | C7 | 0.4° | 0.0° |
| C10 | C12 | C8 | C3 | 0.8° | 0.8° |
| C12 | C10 | C11 | H1 | 179.5° | 179.7° |
| C10 | C12 | C8 | H16 | 179.2° | 179.7° |
| C11 | C10 | C12 | C8 | 0.1° | 0.5° |
| C10 | C11 | C7 | H1 | 180.0° | 179.7° |
| C10 | C11 | C7 | C3 | 1.6° | 0.3° |
| C11 | C10 | C12 | H17 | 180.0° | 179.7° |
| C10 | C11 | C7 | H18 | 178.4° | 179.7° |
| C12 | C8 | C3 | H16 | 180.0° | 179.6° |
| C12 | C8 | C3 | C7 | 1.9° | 0.5° |
| C12 | C8 | C3 | C1 | 178.6° | 179.5° |
| C11 | C7 | C3 | C8 | 2.3° | 0.0° |
| C11 | C7 | C3 | H18 | 180.0° | 180.0° |
| C11 | C7 | C3 | C1 | 179.1° | 180.0° |
| C8 | C3 | C7 | C1 | 176.8° | 180.0° |
| C8 | C3 | C1 | C2 | 125.4° | 114.9° |
| C3 | C8 | C12 | H17 | 179.2° | 180.0° |
| C8 | C3 | C7 | H18 | 177.7° | 179.9° |
| C7 | C3 | C1 | C2 | 57.8° | 65.1° |
| C3 | C7 | C11 | H1 | 178.4° | 180.0° |
| C7 | C3 | C8 | H16 | 178.1° | 180.0° |
| C3 | C1 | C2 | C4 | 177.0° | 173.6° |
| C3 | C1 | C2 | C6 | 0.4° | 6.3° |
| C1 | C3 | C8 | H16 | 1.4° | 0.1° |
| C1 | C3 | C7 | H18 | 0.9° | 0.1° |
| C1 | C2 | C4 | C6 | 176.7° | 179.9° |
| C1 | C2 | C4 | C9 | 93.3° | 92.9° |
| C1 | C2 | C6 | C16 | 104.5° | 115.0° |
| C1 | C2 | C6 | C15 | 74.9° | 65.3° |
| C1 | C2 | C4 | H5 | 28.2° | 147.0° |
| C1 | C2 | C4 | H6 | 145.2° | 27.0° |
| C2 | C4 | C9 | H5 | 121.5° | 120.1° |
| C2 | C4 | C9 | H6 | 121.4° | 120.0° |
| C4 | C2 | C6 | C16 | 72.3° | 65.0° |
| C4 | C2 | C6 | C15 | 108.3° | 114.7° |
| C2 | C4 | C9 | CL | 8.7° | 175.0° |
| C2 | C4 | C9 | H3 | 112.1° | 55.1° |
| C2 | C4 | C9 | H4 | 129.5° | 65.0° |
| C2 | C4 | H5 | H6 | 115.3° | 119.9° |
| C6 | C2 | C4 | C9 | 90.0° | 87.0° |
| C2 | C6 | C16 | C15 | 179.4° | 179.7° |
| C2 | C6 | C16 | C22 | 179.6° | 180.0° |
| C2 | C6 | C15 | C21 | 179.6° | 179.7° |
| C6 | C2 | C4 | H5 | 148.5° | 33.1° |
| C6 | C2 | C4 | H6 | 31.5° | 153.0° |
| C2 | C6 | C16 | H7 | 0.4° | 0.0° |
| C2 | C6 | C15 | H11 | 0.4° | 0.0° |
| C4 | C9 | CL | H3 | 120.8° | 120.0° |
| C4 | C9 | CL | H4 | 120.8° | 120.0° |
| C4 | C9 | H3 | H4 | 117.6° | 120.0° |
| C9 | C4 | H5 | H6 | 115.3° | 120.0° |
| C6 | C16 | C22 | H7 | 180.0° | 180.0° |
| C16 | C6 | C15 | C21 | 0.2° | 0.6° |
| C6 | C16 | C22 | C24 | 0.1° | 0.0° |
| C6 | C16 | C22 | H8 | 179.9° | 180.0° |
| C16 | C6 | C15 | H11 | 179.8° | 179.7° |
| C15 | C6 | C16 | C22 | 0.2° | 0.3° |
| C6 | C15 | C21 | H11 | 180.0° | 179.7° |
| C6 | C15 | C21 | C24 | 0.1° | 0.6° |
| C15 | C6 | C16 | H7 | 179.8° | 179.7° |
| C6 | C15 | C21 | H10 | 179.9° | 179.7° |
| C16 | C22 | C24 | H8 | 180.0° | 179.9° |
| C16 | C22 | C24 | C21 | 0.0° | 0.0° |
| C16 | C22 | C24 | H9 | 179.9° | 179.9° |
| CL | C9 | H3 | H4 | 117.6° | 120.0° |
| CL | C9 | C4 | H5 | 130.2° | 64.9° |
| CL | C9 | C4 | H6 | 112.7° | 55.1° |
| C15 | C21 | C24 | C22 | 0.1° | 0.3° |
| C15 | C21 | C24 | H10 | 180.0° | 179.7° |
| C15 | C21 | C24 | H9 | 179.9° | 179.7° |
| C22 | C24 | C21 | H9 | 180.0° | 180.0° |
| C24 | C22 | C16 | H7 | 179.9° | 180.0° |
| C22 | C24 | C21 | H10 | 179.9° | 180.0° |
| C21 | C24 | C22 | H8 | 180.0° | 179.9° |
| C24 | C21 | C15 | H11 | 179.9° | 179.7° |
| H1 | C11 | C7 | H18 | 1.6° | 0.0° |
| H2 | C14 | C20 | H12 | 0.7° | 0.0° |
| H3 | C9 | C4 | H5 | 9.4° | 175.1° |
| H3 | C9 | C4 | H6 | 126.5° | 64.9° |
| H4 | C9 | C4 | H5 | 109.0° | 55.1° |
| H4 | C9 | C4 | H6 | 8.1° | 175.0° |
| H7 | C16 | C22 | H8 | 0.1° | 0.1° |
| H8 | C22 | C24 | H9 | 0.1° | 0.0° |
| H9 | C24 | C21 | H10 | 0.1° | 0.1° |
| H10 | C21 | C15 | H11 | 0.1° | 0.0° |
| H12 | C20 | C23 | H13 | 0.3° | 0.0° |
| H13 | C23 | C19 | H14 | 0.2° | 0.0° |
| H14 | C19 | C13 | H15 | 0.3° | 0.3° |
| H16 | C8 | C12 | H17 | 0.8° | 0.5° |
| H19 | C18 | C17 | H21 | 157.3° | 63.6° |
| H19 | C18 | C17 | H22 | 37.3° | 176.4° |
| H20 | C18 | C17 | H21 | 82.2° | 56.5° |
| H20 | C18 | C17 | H22 | 157.8° | 63.5° |
| H24 | C26 | H25 | H26 | 120.0° | 120.0° |
| H27 | C25 | H28 | H29 | 120.0° | 120.0° |
