TQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C01 | doub | 1.36Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.41Å | 1.40Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | N07 | sing | 1.34Å | 1.34Å | Aromatic |
| C02 | C03 | doub | 1.42Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
| C03 | C10 | sing | 1.42Å | 1.44Å | Aromatic |
| C05 | C04 | doub | 1.36Å | 1.40Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| N07 | C08 | doub | 1.31Å | 1.36Å | Aromatic |
| C08 | C11 | sing | 1.51Å | 1.50Å | |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C13 | sing | 1.51Å | 1.53Å | |
| C10 | C12 | sing | 1.48Å | 1.48Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C15 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| O14 | C13 | sing | 1.43Å | 1.43Å | |
| C13 | C26 | sing | 1.51Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | O14 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C20 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.51Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C25 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | O27 | doub | 1.21Å | 1.22Å | |
| C26 | O28 | sing | 1.34Å | 1.35Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 121.7° | 119.8° |
| C06 | C01 | H01 | 119.2° | 120.1° |
| C01 | C06 | C05 | 119.7° | 121.0° |
| C01 | C06 | H06 | 120.1° | 119.5° |
| C02 | C01 | H01 | 119.1° | 120.1° |
| C01 | C02 | N07 | 118.0° | 121.0° |
| C01 | C02 | C03 | 119.7° | 119.0° |
| N07 | C02 | C03 | 122.3° | 120.0° |
| C02 | N07 | C08 | 120.7° | 121.8° |
| C02 | C03 | C04 | 117.7° | 119.8° |
| C02 | C03 | C10 | 117.3° | 118.9° |
| C04 | C03 | C10 | 125.0° | 121.4° |
| C03 | C04 | C05 | 122.2° | 119.6° |
| C03 | C04 | H04 | 118.9° | 120.2° |
| C03 | C10 | C09 | 120.2° | 117.8° |
| C03 | C10 | C12 | 120.7° | 121.1° |
| C05 | C04 | H04 | 118.9° | 120.2° |
| C04 | C05 | C06 | 119.1° | 120.8° |
| C04 | C05 | H05 | 120.4° | 119.6° |
| C06 | C05 | H05 | 120.4° | 119.6° |
| C05 | C06 | H06 | 120.1° | 119.5° |
| N07 | C08 | C11 | 112.4° | 119.1° |
| N07 | C08 | C09 | 122.7° | 121.8° |
| C11 | C08 | C09 | 124.9° | 119.1° |
| C08 | C11 | H11 | 109.5° | 109.5° |
| C08 | C11 | H11A | 109.5° | 109.5° |
| C08 | C11 | H11B | 109.5° | 109.5° |
| C08 | C09 | C10 | 116.8° | 119.7° |
| C08 | C09 | C13 | 122.9° | 120.1° |
| C10 | C09 | C13 | 120.3° | 120.2° |
| C09 | C10 | C12 | 119.2° | 121.1° |
| C09 | C13 | O14 | 108.8° | 109.5° |
| C09 | C13 | C26 | 113.3° | 109.5° |
| C09 | C13 | H13 | 108.8° | 109.5° |
| C10 | C12 | C15 | 121.8° | 120.1° |
| C10 | C12 | C19 | 119.7° | 120.1° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| C15 | C12 | C19 | 118.5° | 119.8° |
| C12 | C15 | C16 | 120.4° | 119.8° |
| C12 | C15 | H15 | 119.8° | 120.1° |
| C12 | C19 | C18 | 121.3° | 119.8° |
| C12 | C19 | H19 | 119.3° | 120.1° |
| O14 | C13 | C26 | 106.8° | 109.5° |
| O14 | C13 | H13 | 110.1° | 109.5° |
| C13 | O14 | C22 | 122.8° | 114.0° |
| C26 | C13 | H13 | 109.0° | 109.4° |
| C13 | C26 | O27 | 124.9° | 120.0° |
| C13 | C26 | O28 | 111.9° | 120.0° |
| O14 | C22 | C23 | 106.3° | 109.5° |
| O14 | C22 | C25 | 110.5° | 109.5° |
| O14 | C22 | C24 | 111.9° | 109.5° |
| C16 | C15 | H15 | 119.8° | 120.1° |
| C15 | C16 | C17 | 120.9° | 120.1° |
| C15 | C16 | H16 | 119.6° | 119.9° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| C16 | C17 | C20 | 119.5° | 119.8° |
| C16 | C17 | C18 | 119.4° | 120.3° |
| C20 | C17 | C18 | 121.1° | 119.9° |
| C17 | C20 | H20 | 109.5° | 109.4° |
| C17 | C20 | H20A | 109.5° | 109.4° |
| C17 | C20 | H20B | 109.5° | 109.5° |
| C17 | C18 | C19 | 119.4° | 120.2° |
| C17 | C18 | C21 | 121.2° | 119.9° |
| C19 | C18 | C21 | 119.4° | 119.9° |
| C18 | C19 | H19 | 119.3° | 120.1° |
| C18 | C21 | H21 | 109.5° | 109.5° |
| C18 | C21 | H21A | 109.4° | 109.5° |
| C18 | C21 | H21B | 109.4° | 109.4° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| C23 | C22 | C25 | 107.7° | 109.5° |
| C23 | C22 | C24 | 109.3° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| C22 | C23 | H23A | 109.5° | 109.5° |
| C22 | C23 | H23B | 109.5° | 109.5° |
| C25 | C22 | C24 | 110.9° | 109.5° |
| C22 | C25 | H25 | 109.5° | 109.5° |
| C22 | C25 | H25A | 109.5° | 109.4° |
| C22 | C25 | H25B | 109.5° | 109.5° |
| C22 | C24 | H24 | 109.5° | 109.5° |
| C22 | C24 | H24A | 109.4° | 109.5° |
| C22 | C24 | H24B | 109.5° | 109.4° |
| H23 | C23 | H23A | 109.4° | 109.4° |
| H23 | C23 | H23B | 109.5° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.4° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.5° |
| H25A | C25 | H25B | 109.4° | 109.4° |
| O27 | C26 | O28 | 123.2° | 120.0° |
| C26 | O28 | HO28 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H01 | 180.0° | 179.7° |
| C06 | C01 | C02 | N07 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.6° | 0.3° |
| C01 | C06 | C05 | C04 | 0.3° | 0.6° |
| C01 | C06 | C05 | H06 | 180.0° | 179.5° |
| C01 | C06 | C05 | H05 | 179.7° | 179.7° |
| C01 | C02 | N07 | C03 | 179.4° | 179.9° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C01 | C02 | C03 | C10 | 179.5° | 180.0° |
| C02 | C01 | C06 | C05 | 0.6° | 0.5° |
| C02 | C01 | C06 | H06 | 179.4° | 180.0° |
| C01 | C02 | N07 | C08 | 179.9° | 180.0° |
| H01 | C01 | C02 | N07 | 0.0° | 0.1° |
| H01 | C01 | C02 | C03 | 179.4° | 179.9° |
| H01 | C01 | C06 | C05 | 179.4° | 179.8° |
| H01 | C01 | C06 | H06 | 0.6° | 0.3° |
| N07 | C02 | C03 | C04 | 179.7° | 180.0° |
| N07 | C02 | C03 | C10 | 0.2° | 0.1° |
| C02 | N07 | C08 | C11 | 179.8° | 180.0° |
| C02 | N07 | C08 | C09 | 0.6° | 0.0° |
| C02 | C03 | C04 | C10 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H04 | 180.0° | 180.0° |
| C03 | C02 | N07 | C08 | 0.5° | 0.0° |
| C02 | C03 | C10 | C09 | 0.1° | 0.1° |
| C02 | C03 | C10 | C12 | 180.0° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.3° |
| C03 | C04 | C05 | H05 | 180.0° | 180.0° |
| C04 | C03 | C10 | C09 | 179.9° | 179.9° |
| C04 | C03 | C10 | C12 | 0.2° | 0.0° |
| C10 | C03 | C04 | C05 | 179.8° | 180.0° |
| C10 | C03 | C04 | H04 | 0.2° | 0.0° |
| C03 | C10 | C09 | C08 | 0.0° | 0.1° |
| C03 | C10 | C09 | C12 | 179.9° | 179.9° |
| C03 | C10 | C09 | C13 | 178.8° | 179.9° |
| C03 | C10 | C12 | C15 | 70.9° | 114.7° |
| C03 | C10 | C12 | C19 | 109.9° | 64.9° |
| C04 | C05 | C06 | H05 | 180.0° | 179.8° |
| C04 | C05 | C06 | H06 | 179.7° | 179.9° |
| H04 | C04 | C05 | C06 | 180.0° | 179.7° |
| H04 | C04 | C05 | H05 | 0.0° | 0.0° |
| H05 | C05 | C06 | H06 | 0.3° | 0.2° |
| N07 | C08 | C11 | C09 | 179.7° | 180.0° |
| N07 | C08 | C09 | C10 | 0.3° | 0.0° |
| N07 | C08 | C09 | C13 | 179.1° | 180.0° |
| N07 | C08 | C11 | H11 | 0.0° | 89.9° |
| N07 | C08 | C11 | H11A | 120.0° | 150.0° |
| N07 | C08 | C11 | H11B | 120.0° | 30.0° |
| C11 | C08 | C09 | C10 | 179.9° | 179.9° |
| C11 | C08 | C09 | C13 | 1.3° | 0.1° |
| C08 | C11 | H11 | H11A | 120.0° | 120.1° |
| C08 | C11 | H11 | H11B | 120.0° | 120.0° |
| C08 | C11 | H11A | H11B | 120.0° | 120.0° |
| C08 | C09 | C10 | C13 | 178.8° | 180.0° |
| C08 | C09 | C10 | C12 | 179.9° | 180.0° |
| C09 | C08 | C11 | H11 | 179.7° | 90.0° |
| C09 | C08 | C11 | H11A | 60.3° | 30.1° |
| C09 | C08 | C11 | H11B | 59.7° | 150.0° |
| C08 | C09 | C13 | O14 | 48.7° | 45.1° |
| C08 | C09 | C13 | C26 | 69.9° | 75.0° |
| C08 | C09 | C13 | H13 | 168.8° | 165.1° |
| C09 | C10 | C12 | C15 | 109.0° | 65.4° |
| C09 | C10 | C12 | C19 | 70.1° | 115.0° |
| C10 | C09 | C13 | O14 | 130.0° | 135.0° |
| C10 | C09 | C13 | C26 | 111.4° | 105.0° |
| C10 | C09 | C13 | H13 | 10.0° | 14.9° |
| C13 | C09 | C10 | C12 | 1.2° | 0.0° |
| C09 | C13 | O14 | C26 | 122.7° | 120.0° |
| C09 | C13 | O14 | H13 | 119.2° | 120.0° |
| C09 | C13 | C26 | H13 | 121.3° | 120.0° |
| C09 | C13 | O14 | C22 | 86.3° | 150.0° |
| C09 | C13 | C26 | O27 | 149.5° | 115.0° |
| C09 | C13 | C26 | O28 | 30.0° | 65.0° |
| C10 | C12 | C15 | C19 | 179.1° | 179.7° |
| C10 | C12 | C15 | C16 | 179.0° | 179.9° |
| C10 | C12 | C15 | H15 | 1.0° | 0.1° |
| C10 | C12 | C19 | C18 | 179.3° | 179.8° |
| C10 | C12 | C19 | H19 | 0.7° | 0.1° |
| H11 | C11 | H11A | H11B | 120.0° | 119.9° |
| C12 | C15 | C16 | H15 | 180.0° | 180.0° |
| C12 | C15 | C16 | C17 | 0.6° | 0.0° |
| C12 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C12 | C19 | C18 | 0.1° | 0.6° |
| C15 | C12 | C19 | H19 | 179.9° | 179.7° |
| C19 | C12 | C15 | C16 | 0.2° | 0.3° |
| C19 | C12 | C15 | H15 | 179.8° | 179.7° |
| C12 | C19 | C18 | C17 | 0.0° | 0.6° |
| C12 | C19 | C18 | H19 | 180.0° | 179.7° |
| C12 | C19 | C18 | C21 | 179.5° | 179.7° |
| O14 | C13 | C26 | H13 | 118.9° | 120.0° |
| C13 | O14 | C22 | C23 | 78.5° | 60.0° |
| C13 | O14 | C22 | C25 | 164.9° | 180.0° |
| C13 | O14 | C22 | C24 | 40.7° | 60.0° |
| O14 | C13 | C26 | O27 | 29.7° | 5.0° |
| O14 | C13 | C26 | O28 | 149.8° | 175.0° |
| C26 | C13 | O14 | C22 | 151.0° | 90.0° |
| C13 | C26 | O27 | O28 | 179.5° | 180.0° |
| C13 | C26 | O28 | HO28 | 179.6° | 180.0° |
| H13 | C13 | O14 | C22 | 32.8° | 29.9° |
| H13 | C13 | C26 | O27 | 89.2° | 125.0° |
| H13 | C13 | C26 | O28 | 91.2° | 55.0° |
| O14 | C22 | C23 | C25 | 118.4° | 120.0° |
| O14 | C22 | C23 | C24 | 120.9° | 120.0° |
| O14 | C22 | C25 | C24 | 124.7° | 120.0° |
| O14 | C22 | C23 | H23 | 180.0° | 60.0° |
| O14 | C22 | C23 | H23A | 60.0° | 180.0° |
| O14 | C22 | C23 | H23B | 60.0° | 60.0° |
| O14 | C22 | C24 | H24 | 180.0° | 60.0° |
| O14 | C22 | C24 | H24A | 60.0° | 180.0° |
| O14 | C22 | C24 | H24B | 60.0° | 60.0° |
| O14 | C22 | C25 | H25 | 180.0° | 60.0° |
| O14 | C22 | C25 | H25A | 60.0° | 179.9° |
| O14 | C22 | C25 | H25B | 60.0° | 60.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C20 | 179.2° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.0° |
| H15 | C15 | C16 | C17 | 179.4° | 180.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.0° |
| C16 | C17 | C20 | C18 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C16 | C17 | C18 | C21 | 179.9° | 180.0° |
| C16 | C17 | C20 | H20 | 90.0° | 90.0° |
| C16 | C17 | C20 | H20A | 150.1° | 150.0° |
| C16 | C17 | C20 | H20B | 30.1° | 30.0° |
| H16 | C16 | C17 | C20 | 0.9° | 0.0° |
| H16 | C16 | C17 | C18 | 179.3° | 180.0° |
| C20 | C17 | C18 | C19 | 179.5° | 179.8° |
| C20 | C17 | C18 | C21 | 0.0° | 0.0° |
| C17 | C20 | H20 | H20A | 120.0° | 120.0° |
| C17 | C20 | H20 | H20B | 120.0° | 120.0° |
| C17 | C20 | H20A | H20B | 120.0° | 120.0° |
| C17 | C18 | C19 | C21 | 179.5° | 179.7° |
| C17 | C18 | C19 | H19 | 180.0° | 179.7° |
| C18 | C17 | C20 | H20 | 89.9° | 90.1° |
| C18 | C17 | C20 | H20A | 30.0° | 29.9° |
| C18 | C17 | C20 | H20B | 150.1° | 150.0° |
| C17 | C18 | C21 | H21 | 89.7° | 90.0° |
| C17 | C18 | C21 | H21A | 150.3° | 150.0° |
| C17 | C18 | C21 | H21B | 30.3° | 30.0° |
| C19 | C18 | C21 | H21 | 89.7° | 89.8° |
| C19 | C18 | C21 | H21A | 30.3° | 30.3° |
| C19 | C18 | C21 | H21B | 150.3° | 150.3° |
| C21 | C18 | C19 | H19 | 0.5° | 0.0° |
| C18 | C21 | H21 | H21A | 120.0° | 120.0° |
| C18 | C21 | H21 | H21B | 120.0° | 120.0° |
| C18 | C21 | H21A | H21B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| C23 | C22 | C25 | C24 | 119.6° | 120.0° |
| C22 | C23 | H23 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23B | 120.0° | 120.0° |
| C22 | C23 | H23A | H23B | 120.0° | 120.1° |
| C23 | C22 | C24 | H24 | 62.6° | 180.0° |
| C23 | C22 | C24 | H24A | 57.5° | 60.0° |
| C23 | C22 | C24 | H24B | 177.4° | 60.0° |
| C23 | C22 | C25 | H25 | 64.3° | 60.0° |
| C23 | C22 | C25 | H25A | 175.6° | 60.1° |
| C23 | C22 | C25 | H25B | 55.7° | 179.9° |
| C25 | C22 | C23 | H23 | 61.5° | 180.0° |
| C25 | C22 | C23 | H23A | 58.4° | 60.1° |
| C25 | C22 | C23 | H23B | 178.4° | 60.0° |
| C25 | C22 | C24 | H24 | 56.1° | 60.0° |
| C25 | C22 | C24 | H24A | 176.1° | 60.0° |
| C25 | C22 | C24 | H24B | 64.0° | 180.0° |
| C22 | C25 | H25 | H25A | 120.0° | 120.0° |
| C22 | C25 | H25 | H25B | 120.0° | 120.0° |
| C22 | C25 | H25A | H25B | 120.0° | 119.9° |
| C24 | C22 | C23 | H23 | 59.1° | 60.0° |
| C24 | C22 | C23 | H23A | 179.1° | 59.9° |
| C24 | C22 | C23 | H23B | 61.0° | 180.0° |
| C22 | C24 | H24 | H24A | 120.0° | 120.0° |
| C22 | C24 | H24 | H24B | 120.0° | 120.0° |
| C22 | C24 | H24A | H24B | 119.9° | 119.9° |
| C24 | C22 | C25 | H25 | 55.3° | 180.0° |
| C24 | C22 | C25 | H25A | 64.7° | 60.0° |
| C24 | C22 | C25 | H25B | 175.3° | 59.9° |
| H23 | C23 | H23A | H23B | 120.0° | 119.9° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H25 | C25 | H25A | H25B | 119.9° | 120.1° |
| O27 | C26 | O28 | HO28 | 0.0° | 0.0° |
