TUH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | O26 | sing | 1.36Å | 1.34Å | |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | sing | 1.38Å | 1.36Å | |
| C7 | N11 | doub | 1.30Å | 1.35Å | |
| C15 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.47Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C18 | doub | 1.34Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.37Å | 1.36Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | N19 | sing | 1.47Å | 1.47Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C24 | C22 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | C2 | sing | 1.51Å | 1.53Å | |
| C22 | H22 | 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 | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | O25 | sing | 1.36Å | 1.33Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | N8 | sing | 1.40Å | 1.36Å | |
| C9 | N8 | sing | 1.35Å | 1.35Å | |
| O27 | C9 | doub | 1.22Å | 1.32Å | |
| C9 | N10 | sing | 1.35Å | 1.35Å | |
| N10 | N11 | sing | 1.40Å | 1.34Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C14 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N19 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C7 | 119.7° | 120.2° |
| C3 | C4 | C5 | 116.1° | 119.7° |
| C4 | C3 | C2 | 122.9° | 120.0° |
| C4 | C3 | H3 | 118.5° | 120.0° |
| C7 | C4 | C5 | 124.2° | 120.1° |
| C4 | C7 | N8 | 121.9° | 125.8° |
| C4 | C7 | N11 | 127.7° | 125.7° |
| C4 | C5 | C6 | 121.6° | 119.8° |
| C4 | C5 | O26 | 117.3° | 120.1° |
| C6 | C5 | O26 | 121.1° | 120.1° |
| C5 | C6 | C1 | 121.9° | 120.0° |
| C5 | C6 | H6 | 119.0° | 120.0° |
| C5 | O26 | HO26 | 109.5° | 114.0° |
| C1 | C6 | H6 | 119.1° | 120.0° |
| C6 | C1 | C2 | 116.4° | 120.3° |
| C6 | C1 | O25 | 119.8° | 119.9° |
| N8 | C7 | N11 | 110.2° | 108.5° |
| C7 | N8 | C12 | 127.6° | 125.9° |
| C7 | N8 | C9 | 104.6° | 108.3° |
| C7 | N11 | N10 | 107.1° | 108.0° |
| C15 | C13 | C12 | 123.8° | 120.6° |
| C15 | C13 | H13 | 118.1° | 119.7° |
| C13 | C15 | C16 | 116.3° | 120.0° |
| C13 | C15 | H15 | 121.8° | 120.0° |
| C12 | C13 | H13 | 118.1° | 119.7° |
| C13 | C12 | N8 | 120.4° | 119.9° |
| C13 | C12 | C14 | 118.7° | 120.2° |
| C16 | C15 | H15 | 121.8° | 120.0° |
| C15 | C16 | C17 | 120.3° | 119.5° |
| C15 | C16 | N19 | 131.0° | 133.4° |
| C18 | C17 | C16 | 106.5° | 106.0° |
| C18 | C17 | C14 | 131.4° | 133.9° |
| C17 | C18 | C20 | 107.3° | 107.0° |
| C17 | C18 | H18 | 126.4° | 126.5° |
| C16 | C17 | C14 | 122.2° | 120.1° |
| C17 | C16 | N19 | 108.7° | 107.1° |
| C17 | C14 | C12 | 118.6° | 119.6° |
| C17 | C14 | H14 | 120.7° | 120.3° |
| C18 | C20 | N19 | 108.7° | 109.9° |
| C18 | C20 | H20 | 125.6° | 125.1° |
| C20 | C18 | H18 | 126.3° | 126.5° |
| N19 | C20 | H20 | 125.6° | 125.0° |
| C20 | N19 | C21 | 124.3° | 125.1° |
| C20 | N19 | C16 | 108.9° | 109.9° |
| N19 | C21 | H21 | 109.5° | 109.5° |
| N19 | C21 | H21A | 109.4° | 109.4° |
| N19 | C21 | H21B | 109.5° | 109.5° |
| C21 | N19 | C16 | 126.8° | 125.1° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| C24 | C22 | C23 | 110.7° | 109.4° |
| C24 | C22 | C2 | 117.6° | 109.5° |
| C24 | C22 | H22 | 101.6° | 109.4° |
| C22 | C24 | H24 | 109.5° | 109.5° |
| C22 | C24 | H24A | 109.5° | 109.4° |
| C22 | C24 | H24B | 109.5° | 109.5° |
| C23 | C22 | C2 | 105.4° | 109.5° |
| C23 | C22 | H22 | 114.6° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.4° |
| C22 | C23 | H23A | 109.5° | 109.5° |
| C22 | C23 | H23B | 109.4° | 109.4° |
| C2 | C22 | H22 | 107.3° | 109.5° |
| C22 | C2 | C1 | 120.6° | 119.9° |
| C22 | C2 | C3 | 118.3° | 119.9° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| C2 | C1 | O25 | 123.8° | 119.9° |
| C1 | C2 | C3 | 121.1° | 120.2° |
| C1 | O25 | HO25 | 109.5° | 114.0° |
| C2 | C3 | H3 | 118.5° | 120.0° |
| C12 | N8 | C9 | 127.8° | 125.9° |
| N8 | C12 | C14 | 120.9° | 119.9° |
| N8 | C9 | O27 | 121.9° | 126.2° |
| N8 | C9 | N10 | 110.5° | 107.7° |
| O27 | C9 | N10 | 127.6° | 126.2° |
| C9 | N10 | N11 | 107.5° | 107.5° |
| C9 | N10 | HN10 | 126.2° | 126.2° |
| N11 | N10 | HN10 | 126.2° | 126.2° |
| C12 | C14 | H14 | 120.7° | 120.2° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C7 | C5 | 176.9° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | O26 | 179.4° | 179.8° |
| C3 | C4 | C7 | N8 | 52.6° | 123.3° |
| C3 | C4 | C7 | N11 | 133.1° | 56.3° |
| C4 | C3 | C2 | C22 | 178.4° | 179.8° |
| C4 | C3 | C2 | C1 | 0.8° | 0.4° |
| C4 | C3 | C2 | H3 | 180.0° | 179.5° |
| C7 | C4 | C5 | C6 | 177.2° | 180.0° |
| C7 | C4 | C5 | O26 | 3.6° | 0.0° |
| C4 | C7 | N8 | N11 | 175.3° | 179.7° |
| C7 | C4 | C3 | C2 | 176.3° | 179.8° |
| C7 | C4 | C3 | H3 | 3.7° | 0.3° |
| C4 | C7 | N8 | C12 | 3.7° | 0.0° |
| C4 | C7 | N8 | C9 | 178.2° | 179.9° |
| C4 | C7 | N11 | N10 | 177.6° | 179.9° |
| C4 | C5 | C6 | O26 | 179.2° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.0° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C5 | C4 | C7 | N8 | 124.4° | 56.4° |
| C5 | C4 | C7 | N11 | 50.0° | 123.9° |
| C5 | C4 | C3 | C2 | 0.8° | 0.4° |
| C5 | C4 | C3 | H3 | 179.2° | 179.9° |
| C4 | C5 | O26 | HO26 | 180.0° | 90.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.3° | 0.0° |
| C5 | C6 | C1 | O25 | 179.0° | 179.9° |
| C6 | C5 | O26 | HO26 | 0.7° | 90.0° |
| O26 | C5 | C6 | C1 | 179.5° | 180.0° |
| O26 | C5 | C6 | H6 | 0.5° | 0.0° |
| C6 | C1 | C2 | C22 | 177.3° | 180.0° |
| C6 | C1 | C2 | O25 | 179.7° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | O25 | HO25 | 180.0° | 90.0° |
| H6 | C6 | C1 | C2 | 178.7° | 180.0° |
| H6 | C6 | C1 | O25 | 1.1° | 0.0° |
| C7 | N8 | C12 | C13 | 72.4° | 113.7° |
| C7 | N8 | C12 | C9 | 177.7° | 180.0° |
| C7 | N8 | C9 | O27 | 177.7° | 179.9° |
| C7 | N8 | C9 | N10 | 2.2° | 0.0° |
| N8 | C7 | N11 | N10 | 2.7° | 0.4° |
| C7 | N8 | C12 | C14 | 105.3° | 66.2° |
| N11 | C7 | N8 | C12 | 179.0° | 179.7° |
| N11 | C7 | N8 | C9 | 2.9° | 0.3° |
| C7 | N11 | N10 | C9 | 1.2° | 0.5° |
| C7 | N11 | N10 | HN10 | 178.8° | 179.8° |
| C15 | C13 | C12 | H13 | 180.0° | 179.7° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 0.6° | 0.4° |
| C15 | C13 | C12 | N8 | 178.5° | 179.7° |
| C15 | C13 | C12 | C14 | 0.8° | 0.2° |
| C13 | C15 | C16 | N19 | 179.6° | 179.6° |
| C12 | C13 | C15 | C16 | 0.9° | 0.0° |
| C12 | C13 | C15 | H15 | 179.1° | 180.0° |
| C13 | C12 | C14 | C17 | 0.3° | 0.0° |
| C13 | C12 | N8 | C14 | 177.7° | 180.0° |
| C13 | C12 | N8 | C9 | 109.9° | 66.3° |
| C13 | C12 | C14 | H14 | 179.7° | 179.5° |
| H13 | C13 | C15 | C16 | 179.1° | 179.7° |
| H13 | C13 | C15 | H15 | 0.9° | 0.3° |
| H13 | C13 | C12 | N8 | 1.5° | 0.0° |
| H13 | C13 | C12 | C14 | 179.2° | 179.9° |
| C15 | C16 | C17 | C18 | 179.4° | 180.0° |
| C15 | C16 | C17 | N19 | 179.2° | 179.4° |
| C15 | C16 | C17 | C14 | 0.2° | 0.7° |
| C15 | C16 | N19 | C20 | 179.6° | 179.1° |
| C15 | C16 | N19 | C21 | 1.0° | 0.8° |
| H15 | C15 | C16 | C17 | 179.4° | 179.5° |
| H15 | C15 | C16 | N19 | 0.4° | 0.4° |
| C18 | C17 | C16 | C14 | 179.6° | 179.3° |
| C17 | C18 | C20 | H18 | 180.0° | 178.7° |
| C17 | C18 | C20 | N19 | 0.5° | 1.3° |
| C17 | C18 | C20 | H20 | 179.5° | 180.0° |
| C18 | C17 | C14 | C12 | 179.4° | 179.6° |
| C18 | C17 | C14 | H14 | 0.6° | 1.0° |
| C18 | C17 | C16 | N19 | 0.2° | 0.7° |
| C16 | C17 | C18 | C20 | 0.2° | 1.2° |
| C17 | C16 | N19 | C20 | 0.5° | 0.1° |
| C17 | C16 | N19 | C21 | 180.0° | 180.0° |
| C16 | C17 | C14 | C12 | 0.0° | 0.5° |
| C16 | C17 | C14 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.8° | 179.9° |
| C14 | C17 | C18 | C20 | 179.7° | 179.6° |
| C17 | C14 | C12 | N8 | 178.1° | 180.0° |
| C17 | C14 | C12 | H14 | 180.0° | 179.5° |
| C14 | C17 | C16 | N19 | 179.4° | 180.0° |
| C14 | C17 | C18 | H18 | 0.3° | 0.9° |
| C18 | C20 | N19 | H20 | 180.0° | 178.7° |
| C18 | C20 | N19 | C21 | 179.9° | 179.2° |
| C18 | C20 | N19 | C16 | 0.7° | 0.9° |
| C20 | N19 | C21 | C16 | 179.3° | 179.8° |
| C20 | N19 | C21 | H21 | 180.0° | 89.9° |
| C20 | N19 | C21 | H21A | 60.0° | 150.1° |
| C20 | N19 | C21 | H21B | 60.0° | 30.1° |
| N19 | C20 | C18 | H18 | 179.5° | 180.0° |
| H20 | C20 | N19 | C21 | 0.1° | 0.5° |
| H20 | C20 | N19 | C16 | 179.3° | 179.6° |
| H20 | C20 | C18 | H18 | 0.5° | 1.3° |
| N19 | C21 | H21 | H21A | 120.0° | 120.0° |
| N19 | C21 | H21 | H21B | 120.0° | 120.0° |
| N19 | C21 | H21A | H21B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H21 | C21 | N19 | C16 | 0.7° | 89.9° |
| H21A | C21 | N19 | C16 | 119.3° | 30.1° |
| H21B | C21 | N19 | C16 | 120.6° | 150.1° |
| C24 | C22 | C23 | C2 | 128.2° | 120.0° |
| C24 | C22 | C23 | H22 | 114.1° | 119.9° |
| C24 | C22 | C2 | H22 | 113.6° | 120.0° |
| C22 | C24 | H24 | H24A | 120.0° | 120.0° |
| C22 | C24 | H24 | H24B | 120.0° | 120.0° |
| C22 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C22 | C2 | C1 | 152.1° | 116.1° |
| C24 | C22 | C2 | C3 | 30.2° | 63.7° |
| C24 | C22 | C23 | H23 | 180.0° | 54.7° |
| C24 | C22 | C23 | H23A | 60.0° | 65.4° |
| C24 | C22 | C23 | H23B | 60.0° | 174.6° |
| C23 | C22 | C2 | H22 | 122.5° | 120.0° |
| C23 | C22 | C24 | H24 | 180.0° | 55.0° |
| C23 | C22 | C24 | H24A | 60.0° | 175.0° |
| C23 | C22 | C24 | H24B | 60.0° | 65.0° |
| C23 | C22 | C2 | C1 | 84.0° | 123.9° |
| C23 | C22 | C2 | C3 | 93.7° | 56.3° |
| C22 | C23 | H23 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23B | 120.0° | 119.9° |
| C22 | C23 | H23A | H23B | 120.0° | 120.0° |
| C2 | C22 | C24 | H24 | 58.8° | 65.1° |
| C2 | C22 | C24 | H24A | 178.8° | 55.0° |
| C2 | C22 | C24 | H24B | 61.2° | 174.9° |
| C22 | C2 | C1 | C3 | 177.6° | 179.8° |
| C22 | C2 | C1 | O25 | 2.5° | 0.1° |
| C22 | C2 | C3 | H3 | 1.6° | 0.3° |
| C2 | C22 | C23 | H23 | 51.9° | 65.3° |
| C2 | C22 | C23 | H23A | 68.2° | 174.6° |
| C2 | C22 | C23 | H23B | 171.8° | 54.6° |
| H22 | C22 | C24 | H24 | 57.9° | 174.9° |
| H22 | C22 | C24 | H24A | 62.1° | 65.0° |
| H22 | C22 | C24 | H24B | 177.9° | 54.9° |
| H22 | C22 | C2 | C1 | 38.6° | 3.9° |
| H22 | C22 | C2 | C3 | 143.8° | 176.3° |
| H22 | C22 | C23 | H23 | 65.8° | 174.6° |
| H22 | C22 | C23 | H23A | 174.1° | 54.6° |
| H22 | C22 | C23 | H23B | 54.1° | 65.4° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 179.2° | 179.9° |
| C2 | C1 | O25 | HO25 | 0.3° | 90.0° |
| O25 | C1 | C2 | C3 | 180.0° | 179.7° |
| C12 | N8 | C9 | O27 | 0.3° | 0.1° |
| C12 | N8 | C9 | N10 | 179.8° | 180.0° |
| N8 | C12 | C14 | H14 | 1.9° | 0.5° |
| N8 | C9 | O27 | N10 | 179.9° | 179.9° |
| N8 | C9 | N10 | N11 | 0.6° | 0.3° |
| N8 | C9 | N10 | HN10 | 179.4° | 180.0° |
| C9 | N8 | C12 | C14 | 72.4° | 113.7° |
| O27 | C9 | N10 | N11 | 179.3° | 179.8° |
| O27 | C9 | N10 | HN10 | 0.7° | 0.1° |
| C9 | N10 | N11 | HN10 | 180.0° | 179.7° |
| H23 | C23 | H23A | H23B | 120.0° | 120.1° |
