TTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.48Å | 1.49Å | |
| C1 | O7 | doub | 1.22Å | 1.22Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | C10 | doub | 1.39Å | 1.52Å | Aromatic |
| C3 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C11 | doub | 1.42Å | 1.54Å | Aromatic |
| C8 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | C5 | sing | 1.41Å | 1.51Å | Aromatic |
| C9 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C16 | sing | 1.51Å | 1.52Å | |
| C10 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C18 | sing | 1.41Å | 1.46Å | Aromatic |
| C13 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C20 | doub | 1.36Å | 1.44Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | N01 | sing | 1.40Å | 1.34Å | |
| C20 | C22 | sing | 1.39Å | 1.45Å | Aromatic |
| C21 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | C18 | doub | 1.36Å | 1.43Å | Aromatic |
| N2 | C6 | sing | 1.46Å | 1.46Å | |
| C6 | C01 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.36Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N01 | HN0A | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | O7 | 115.0° | 120.0° |
| C3 | C1 | N2 | 122.2° | 120.0° |
| C1 | C3 | C10 | 117.6° | 120.1° |
| C1 | C3 | C13 | 122.2° | 120.1° |
| O7 | C1 | N2 | 122.8° | 120.0° |
| C1 | N2 | C6 | 121.7° | 120.0° |
| C1 | N2 | HN2 | 119.1° | 120.0° |
| C10 | C3 | C13 | 120.1° | 119.8° |
| C3 | C10 | C16 | 120.8° | 120.0° |
| C3 | C10 | C17 | 118.4° | 120.0° |
| C3 | C13 | C19 | 118.7° | 119.7° |
| C3 | C13 | H13 | 120.7° | 120.1° |
| C11 | C8 | C14 | 119.8° | 119.3° |
| C11 | C8 | C5 | 117.7° | 119.4° |
| C8 | C11 | C12 | 119.5° | 119.3° |
| C8 | C11 | C18 | 118.5° | 119.4° |
| C14 | C8 | C5 | 122.5° | 121.3° |
| C8 | C14 | C20 | 119.5° | 119.7° |
| C8 | C14 | H14 | 120.3° | 120.2° |
| C8 | C5 | C6 | 120.0° | 120.2° |
| C8 | C5 | C4 | 117.5° | 119.6° |
| C12 | C9 | C4 | 122.9° | 121.0° |
| C9 | C12 | C11 | 119.8° | 119.6° |
| C12 | C9 | H9 | 118.5° | 119.5° |
| C9 | C12 | H12 | 120.1° | 120.2° |
| C9 | C4 | C5 | 122.5° | 121.0° |
| C4 | C9 | H9 | 118.6° | 119.5° |
| C9 | C4 | H4 | 118.8° | 119.5° |
| C16 | C10 | C17 | 120.8° | 120.0° |
| C10 | C16 | H16 | 109.5° | 109.5° |
| C10 | C16 | H16A | 109.5° | 109.5° |
| C10 | C16 | H16B | 109.4° | 109.5° |
| C10 | C17 | C21 | 120.4° | 120.2° |
| C10 | C17 | H17 | 119.8° | 119.9° |
| C12 | C11 | C18 | 122.0° | 121.3° |
| C11 | C12 | H12 | 120.1° | 120.2° |
| C11 | C18 | C22 | 119.0° | 119.6° |
| C11 | C18 | H18 | 120.5° | 120.2° |
| C13 | C19 | C21 | 121.9° | 120.0° |
| C13 | C19 | N01 | 119.3° | 120.0° |
| C19 | C13 | H13 | 120.6° | 120.2° |
| C14 | C20 | C22 | 121.2° | 120.9° |
| C20 | C14 | H14 | 120.2° | 120.1° |
| C14 | C20 | H20 | 119.4° | 119.5° |
| C21 | C19 | N01 | 118.8° | 120.0° |
| C19 | C21 | C17 | 120.5° | 120.2° |
| C19 | C21 | H21 | 119.8° | 119.9° |
| C19 | N01 | HN01 | 109.5° | 120.0° |
| C19 | N01 | HN0A | 109.5° | 120.0° |
| C20 | C22 | C18 | 122.0° | 121.0° |
| C22 | C20 | H20 | 119.4° | 119.5° |
| C20 | C22 | H22 | 119.0° | 119.4° |
| C17 | C21 | H21 | 119.8° | 119.9° |
| C21 | C17 | H17 | 119.8° | 119.9° |
| C18 | C22 | H22 | 119.0° | 119.5° |
| C22 | C18 | H18 | 120.5° | 120.2° |
| N2 | C6 | C01 | 111.6° | 109.5° |
| N2 | C6 | C5 | 109.4° | 109.4° |
| C6 | N2 | HN2 | 119.1° | 120.0° |
| N2 | C6 | H6 | 108.5° | 109.5° |
| C01 | C6 | C5 | 110.7° | 109.5° |
| C01 | C6 | H6 | 107.1° | 109.5° |
| C6 | C01 | H01 | 109.5° | 109.5° |
| C6 | C01 | H01A | 109.5° | 109.5° |
| C6 | C01 | H01B | 109.5° | 109.5° |
| C6 | C5 | C4 | 122.5° | 120.2° |
| C5 | C6 | H6 | 109.4° | 109.4° |
| C5 | C4 | H4 | 118.7° | 119.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| HN01 | N01 | HN0A | 109.5° | 120.0° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.4° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | O7 | N2 | 178.9° | 179.8° |
| C1 | C3 | C10 | C13 | 179.8° | 179.8° |
| C1 | C3 | C10 | C16 | 0.4° | 0.0° |
| C1 | C3 | C10 | C17 | 179.7° | 180.0° |
| C1 | C3 | C13 | C19 | 179.7° | 180.0° |
| C3 | C1 | N2 | C6 | 178.4° | 180.0° |
| C1 | C3 | C13 | H13 | 0.3° | 0.0° |
| C3 | C1 | N2 | HN2 | 1.6° | 0.0° |
| O7 | C1 | C3 | C10 | 78.0° | 6.3° |
| O7 | C1 | C3 | C13 | 101.8° | 173.4° |
| O7 | C1 | N2 | C6 | 0.4° | 0.3° |
| O7 | C1 | N2 | HN2 | 179.6° | 179.8° |
| N2 | C1 | C3 | C10 | 100.9° | 173.4° |
| N2 | C1 | C3 | C13 | 79.3° | 6.8° |
| C1 | N2 | C6 | HN2 | 180.0° | 180.0° |
| C1 | N2 | C6 | C01 | 150.9° | 87.3° |
| C1 | N2 | C6 | C5 | 86.2° | 152.7° |
| C1 | N2 | C6 | H6 | 33.1° | 32.8° |
| C3 | C10 | C16 | C17 | 180.0° | 180.0° |
| C10 | C3 | C13 | C19 | 0.1° | 0.2° |
| C3 | C10 | C17 | C21 | 0.1° | 0.0° |
| C10 | C3 | C13 | H13 | 179.9° | 179.7° |
| C3 | C10 | C16 | H16 | 97.0° | 83.2° |
| C3 | C10 | C16 | H16A | 143.0° | 156.7° |
| C3 | C10 | C16 | H16B | 23.0° | 36.8° |
| C3 | C10 | C17 | H17 | 179.9° | 180.0° |
| C13 | C3 | C10 | C16 | 179.8° | 179.7° |
| C13 | C3 | C10 | C17 | 0.1° | 0.3° |
| C3 | C13 | C19 | H13 | 180.0° | 180.0° |
| C3 | C13 | C19 | C21 | 0.1° | 0.0° |
| C3 | C13 | C19 | N01 | 180.0° | 180.0° |
| C11 | C8 | C14 | C5 | 179.8° | 179.7° |
| C8 | C11 | C12 | C9 | 0.1° | 0.0° |
| C8 | C11 | C12 | C18 | 179.9° | 180.0° |
| C11 | C8 | C14 | C20 | 0.0° | 0.0° |
| C8 | C11 | C18 | C22 | 0.0° | 0.1° |
| C11 | C8 | C5 | C6 | 179.7° | 180.0° |
| C11 | C8 | C5 | C4 | 0.2° | 0.0° |
| C8 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C8 | C14 | H14 | 180.0° | 180.0° |
| C8 | C11 | C18 | H18 | 180.0° | 180.0° |
| C14 | C8 | C11 | C12 | 180.0° | NaN° |
| C14 | C8 | C11 | C18 | 0.1° | 0.0° |
| C8 | C14 | C20 | H14 | 180.0° | 180.0° |
| C8 | C14 | C20 | C22 | 0.1° | 0.0° |
| C14 | C8 | C5 | C6 | 0.1° | 0.2° |
| C14 | C8 | C5 | C4 | 180.0° | 179.7° |
| C8 | C14 | C20 | H20 | 180.0° | 180.0° |
| C8 | C5 | C4 | C9 | 0.1° | 0.5° |
| C5 | C8 | C11 | C12 | 0.1° | 0.2° |
| C5 | C8 | C11 | C18 | 179.8° | 179.8° |
| C5 | C8 | C14 | C20 | 179.8° | 179.8° |
| C8 | C5 | C6 | N2 | 120.6° | 153.1° |
| C8 | C5 | C6 | C01 | 116.0° | 86.9° |
| C8 | C5 | C6 | C4 | 179.8° | 180.0° |
| C5 | C8 | C14 | H14 | 0.2° | 0.2° |
| C8 | C5 | C6 | H6 | 1.9° | 33.1° |
| C8 | C5 | C4 | H4 | 179.9° | 179.8° |
| C12 | C9 | C4 | H9 | 180.0° | 179.5° |
| C9 | C12 | C11 | H12 | 180.0° | 180.0° |
| C9 | C12 | C11 | C18 | 179.8° | 180.0° |
| C12 | C9 | C4 | C5 | 0.1° | 0.8° |
| C12 | C9 | C4 | H4 | 179.9° | 179.9° |
| C4 | C9 | C12 | C11 | 0.1° | 0.5° |
| C9 | C4 | C5 | C6 | 179.7° | 179.5° |
| C9 | C4 | C5 | H4 | 180.0° | 179.3° |
| C4 | C9 | C12 | H12 | 179.9° | 179.5° |
| C16 | C10 | C17 | C21 | 179.9° | 180.0° |
| C10 | C16 | H16 | H16A | 120.0° | 120.1° |
| C10 | C16 | H16 | H16B | 120.0° | 120.0° |
| C10 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C10 | C17 | H17 | 0.1° | 0.0° |
| C10 | C17 | C21 | C19 | 0.1° | 0.3° |
| C10 | C17 | C21 | H17 | 180.0° | 180.0° |
| C17 | C10 | C16 | H16 | 82.9° | 96.8° |
| C17 | C10 | C16 | H16A | 37.1° | 23.3° |
| C17 | C10 | C16 | H16B | 157.1° | 143.2° |
| C10 | C17 | C21 | H21 | 179.9° | 180.0° |
| C12 | C11 | C18 | C22 | 179.9° | 180.0° |
| C11 | C12 | C9 | H9 | 179.9° | 180.0° |
| C12 | C11 | C18 | H18 | 0.1° | 0.0° |
| C11 | C18 | C22 | C20 | 0.1° | 0.1° |
| C11 | C18 | C22 | H18 | 180.0° | 179.9° |
| C18 | C11 | C12 | H12 | 0.2° | 0.0° |
| C11 | C18 | C22 | H22 | 179.9° | 180.0° |
| C13 | C19 | C21 | N01 | 179.9° | 180.0° |
| C13 | C19 | C21 | C17 | 0.1° | 0.3° |
| C13 | C19 | C21 | H21 | 179.8° | 180.0° |
| C13 | C19 | N01 | HN01 | 82.8° | 0.0° |
| C13 | C19 | N01 | HN0A | 157.1° | 180.0° |
| C14 | C20 | C22 | H20 | 180.0° | 180.0° |
| C14 | C20 | C22 | C18 | 0.1° | 0.1° |
| C14 | C20 | C22 | H22 | 179.9° | 180.0° |
| C19 | C21 | C17 | H21 | 180.0° | 179.7° |
| C21 | C19 | C13 | H13 | 179.9° | 180.0° |
| C19 | C21 | C17 | H17 | 179.9° | 179.7° |
| C21 | C19 | N01 | HN01 | 97.1° | 180.0° |
| C21 | C19 | N01 | HN0A | 22.9° | 0.0° |
| N01 | C19 | C21 | C17 | 179.9° | 179.7° |
| N01 | C19 | C13 | H13 | 0.0° | 0.0° |
| N01 | C19 | C21 | H21 | 0.1° | 0.0° |
| C19 | N01 | HN01 | HN0A | 120.0° | 179.9° |
| C20 | C22 | C18 | H22 | 180.0° | 179.9° |
| C22 | C20 | C14 | H14 | 180.0° | 180.0° |
| C20 | C22 | C18 | H18 | 179.9° | 180.0° |
| C18 | C22 | C20 | H20 | 179.9° | 179.9° |
| N2 | C6 | C01 | C5 | 122.2° | 120.0° |
| N2 | C6 | C01 | H6 | 118.6° | 120.0° |
| N2 | C6 | C5 | H6 | 118.7° | 120.0° |
| N2 | C6 | C5 | C4 | 59.6° | 27.0° |
| N2 | C6 | C01 | H01 | 170.1° | 60.0° |
| N2 | C6 | C01 | H01A | 50.1° | 180.0° |
| N2 | C6 | C01 | H01B | 69.9° | 60.0° |
| C01 | C6 | C5 | H6 | 117.9° | 120.0° |
| C01 | C6 | C5 | C4 | 63.9° | 93.0° |
| C01 | C6 | N2 | HN2 | 29.1° | 92.7° |
| C6 | C01 | H01 | H01A | 120.0° | 120.0° |
| C6 | C01 | H01 | H01B | 120.0° | 120.0° |
| C6 | C01 | H01A | H01B | 120.0° | 120.0° |
| C5 | C6 | N2 | HN2 | 93.8° | 27.3° |
| C5 | C6 | C01 | H01 | 47.9° | 180.0° |
| C5 | C6 | C01 | H01A | 72.1° | 60.0° |
| C5 | C6 | C01 | H01B | 167.9° | 60.0° |
| C6 | C5 | C4 | H4 | 0.3° | 0.2° |
| C5 | C4 | C9 | H9 | 179.9° | 179.7° |
| C4 | C5 | C6 | H6 | 178.3° | 147.0° |
| H9 | C9 | C12 | H12 | 0.1° | 0.0° |
| H9 | C9 | C4 | H4 | 0.1° | 0.5° |
| H14 | C14 | C20 | H20 | 0.0° | 0.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H20 | C20 | C22 | H22 | 0.1° | 0.0° |
| H21 | C21 | C17 | H17 | 0.1° | 0.0° |
| H22 | C22 | C18 | H18 | 0.1° | 0.0° |
| HN2 | N2 | C6 | H6 | 146.9° | 147.3° |
| H6 | C6 | C01 | H01 | 71.3° | 60.0° |
| H6 | C6 | C01 | H01A | 168.7° | 60.0° |
| H6 | C6 | C01 | H01B | 48.7° | NaN° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
