HTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | sing | 1.50Å | 1.40Å | |
| C27 | C28 | doub | 1.31Å | 1.40Å | |
| C26 | C23 | sing | 1.50Å | 1.39Å | |
| C28 | N29 | sing | 1.39Å | 1.35Å | |
| C23 | N24 | doub | 1.32Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.49Å | Aromatic |
| N24 | C25 | sing | 1.32Å | 1.34Å | Aromatic |
| N29 | C22 | sing | 1.40Å | 1.42Å | |
| N29 | O30 | sing | 1.42Å | 1.43Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.70Å | |
| N18 | C15 | sing | 1.47Å | 1.46Å | |
| S19 | C11 | sing | 1.76Å | 1.69Å | |
| C16 | C15 | sing | 1.55Å | 1.53Å | |
| C16 | C17 | sing | 1.55Å | 1.53Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C17 | N13 | sing | 1.49Å | 1.47Å | |
| C11 | N10 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| N13 | C9 | sing | 1.38Å | 1.40Å | |
| N13 | C14 | sing | 1.48Å | 1.46Å | |
| N12 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C3 | doub | 1.40Å | 1.50Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.47Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.47Å | Aromatic |
| C4 | CL8 | sing | 1.74Å | 1.82Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| N18 | H12 | sing | 1.01Å | 1.00Å | |
| N18 | H13 | sing | 1.01Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| O30 | H21 | sing | 0.97Å | 0.95Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C28 | 121.7° | 122.9° |
| C27 | C26 | C23 | 119.2° | 111.3° |
| C27 | C26 | H18 | 107.0° | 109.1° |
| C26 | C27 | H19 | 119.2° | 118.5° |
| C27 | C26 | H14 | 107.0° | 109.0° |
| C27 | C28 | N29 | 121.7° | 121.3° |
| C28 | C27 | H19 | 119.1° | 118.5° |
| C27 | C28 | H20 | 119.1° | 119.3° |
| C26 | C23 | N24 | 121.8° | 119.5° |
| C26 | C23 | C22 | 118.4° | 120.4° |
| C23 | C26 | H18 | 107.0° | 109.1° |
| C23 | C26 | H14 | 107.0° | 109.1° |
| C28 | N29 | C22 | 119.7° | 119.6° |
| C28 | N29 | O30 | 120.5° | 120.3° |
| N29 | C28 | H20 | 119.2° | 119.4° |
| N24 | C23 | C22 | 119.8° | 120.1° |
| C23 | N24 | C25 | 119.7° | 122.1° |
| C23 | C22 | N29 | 119.3° | 120.0° |
| C23 | C22 | C21 | 119.0° | 119.7° |
| N24 | C25 | C20 | 122.6° | 121.0° |
| N24 | C25 | H17 | 118.7° | 119.5° |
| C22 | N29 | O30 | 119.8° | 120.2° |
| N29 | C22 | C21 | 121.8° | 120.3° |
| N29 | O30 | H21 | 109.5° | 113.9° |
| C22 | C21 | C20 | 118.3° | 118.2° |
| C22 | C21 | H22 | 120.9° | 120.9° |
| C25 | C20 | C21 | 120.7° | 118.9° |
| C25 | C20 | S19 | 121.7° | 120.6° |
| C20 | C25 | H17 | 118.7° | 119.5° |
| C21 | C20 | S19 | 117.6° | 120.6° |
| C20 | C21 | H22 | 120.8° | 120.9° |
| C20 | S19 | C11 | 112.3° | 100.0° |
| N18 | C15 | C16 | 109.1° | 110.3° |
| N18 | C15 | C14 | 111.3° | 110.3° |
| N18 | C15 | H11 | 111.2° | 110.4° |
| C15 | N18 | H12 | 109.5° | 111.0° |
| C15 | N18 | H13 | 109.5° | 111.0° |
| S19 | C11 | N10 | 120.9° | 118.7° |
| S19 | C11 | N12 | 115.1° | 118.8° |
| C15 | C16 | C17 | 108.8° | 102.9° |
| C16 | C15 | C14 | 104.5° | 105.2° |
| C15 | C16 | H9 | 109.6° | 110.7° |
| C15 | C16 | H10 | 109.6° | 110.7° |
| C16 | C15 | H11 | 110.3° | 110.3° |
| C16 | C17 | N13 | 101.8° | 103.2° |
| C16 | C17 | H7 | 111.4° | 110.6° |
| C16 | C17 | H8 | 111.3° | 110.8° |
| C17 | C16 | H9 | 109.7° | 110.7° |
| C17 | C16 | H10 | 109.7° | 110.7° |
| C15 | C14 | N13 | 101.8° | 107.0° |
| C14 | C15 | H11 | 110.2° | 110.3° |
| C15 | C14 | H15 | 111.3° | 109.9° |
| C15 | C14 | H16 | 111.3° | 109.9° |
| C17 | N13 | C9 | 121.6° | 110.9° |
| C17 | N13 | C14 | 114.2° | 105.8° |
| N13 | C17 | H7 | 111.4° | 110.6° |
| N13 | C17 | H8 | 111.4° | 110.7° |
| N10 | C11 | N12 | 123.9° | 122.5° |
| C11 | N10 | C9 | 122.0° | 121.0° |
| C11 | N12 | C2 | 122.2° | 120.6° |
| N10 | C9 | N13 | 116.6° | 120.8° |
| N10 | C9 | C3 | 115.9° | 118.5° |
| C9 | N13 | C14 | 122.5° | 111.0° |
| N13 | C9 | C3 | 127.1° | 120.7° |
| N13 | C14 | H15 | 111.4° | 110.0° |
| N13 | C14 | H16 | 111.4° | 109.9° |
| N12 | C2 | C3 | 116.8° | 118.6° |
| N12 | C2 | N1 | 130.8° | 134.2° |
| C9 | C3 | C2 | 119.1° | 118.8° |
| C9 | C3 | C4 | 141.6° | 134.9° |
| C3 | C2 | N1 | 112.4° | 107.2° |
| C2 | C3 | C4 | 99.3° | 106.3° |
| C2 | N1 | C5 | 111.8° | 110.0° |
| C2 | N1 | H6 | 124.1° | 125.1° |
| C3 | C4 | C5 | 111.4° | 106.8° |
| C3 | C4 | CL8 | 126.2° | 126.6° |
| N1 | C5 | C4 | 105.2° | 109.8° |
| N1 | C5 | C6 | 127.5° | 125.1° |
| C5 | N1 | H6 | 124.1° | 125.0° |
| C5 | C4 | CL8 | 122.3° | 126.6° |
| C4 | C5 | C6 | 127.3° | 125.1° |
| C5 | C6 | C7 | 109.3° | 109.4° |
| C5 | C6 | H1 | 109.5° | 109.4° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C7 | C6 | H1 | 109.5° | 109.5° |
| C7 | C6 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H7 | C17 | H8 | 109.4° | 110.7° |
| H9 | C16 | H10 | 109.4° | 110.8° |
| H12 | N18 | H13 | 109.4° | 111.0° |
| H15 | C14 | H16 | 109.5° | 110.1° |
| H18 | C26 | H14 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C28 | H19 | 180.0° | 179.9° |
| C27 | C26 | C23 | H18 | 121.4° | 120.5° |
| C27 | C26 | C23 | H14 | 121.4° | 120.4° |
| C26 | C27 | C28 | N29 | 0.7° | 0.3° |
| C27 | C26 | C23 | N24 | 179.8° | 163.9° |
| C27 | C26 | C23 | C22 | 0.3° | 16.4° |
| C27 | C26 | H18 | H14 | 115.6° | 119.0° |
| C26 | C27 | C28 | H20 | 179.3° | 179.7° |
| C28 | C27 | C26 | C23 | 0.6° | 16.5° |
| C27 | C28 | N29 | H20 | 180.0° | 180.0° |
| C27 | C28 | N29 | C22 | 0.5° | 17.7° |
| C27 | C28 | N29 | O30 | 179.9° | 162.4° |
| C28 | C27 | C26 | H18 | 121.9° | 137.1° |
| C28 | C27 | C26 | H14 | 120.8° | 103.9° |
| C26 | C23 | N24 | C22 | 179.5° | 179.7° |
| C26 | C23 | N24 | C25 | 179.8° | 179.5° |
| C26 | C23 | C22 | N29 | 0.1° | 0.8° |
| C26 | C23 | C22 | C21 | 179.9° | 179.1° |
| C23 | C26 | H18 | H14 | 115.6° | 119.1° |
| C23 | C26 | C27 | H19 | 179.4° | 163.3° |
| C28 | N29 | C22 | C23 | 0.2° | 17.2° |
| C28 | N29 | C22 | O30 | 179.3° | 179.9° |
| C28 | N29 | C22 | C21 | 179.7° | 163.0° |
| N29 | C28 | C27 | H19 | 179.3° | 179.6° |
| C28 | N29 | O30 | H21 | 180.0° | 0.1° |
| N24 | C23 | C22 | N29 | 179.6° | 179.5° |
| N24 | C23 | C22 | C21 | 0.4° | 0.6° |
| C23 | N24 | C25 | C20 | 0.1° | 0.0° |
| C23 | N24 | C25 | H17 | 179.9° | 180.0° |
| N24 | C23 | C26 | H18 | 58.9° | 43.4° |
| N24 | C23 | C26 | H14 | 58.4° | 75.7° |
| C22 | C23 | N24 | C25 | 0.4° | 0.2° |
| C23 | C22 | N29 | C21 | 180.0° | 179.9° |
| C23 | C22 | N29 | O30 | 179.6° | 162.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.7° |
| C22 | C23 | C26 | H18 | 121.7° | 136.9° |
| C23 | C22 | C21 | H22 | 179.8° | 179.8° |
| C22 | C23 | C26 | H14 | 121.1° | 104.0° |
| N24 | C25 | C20 | H17 | 180.0° | 180.0° |
| N24 | C25 | C20 | C21 | 0.1° | 0.1° |
| N24 | C25 | C20 | S19 | 179.4° | 179.8° |
| N29 | C22 | C21 | C20 | 179.9° | 179.4° |
| C22 | N29 | C28 | H20 | 179.5° | 162.3° |
| C22 | N29 | O30 | H21 | 0.7° | 180.0° |
| N29 | C22 | C21 | H22 | 0.2° | 0.0° |
| O30 | N29 | C22 | C21 | 0.4° | 17.0° |
| O30 | N29 | C28 | H20 | 0.2° | 17.6° |
| C22 | C21 | C20 | C25 | 0.1° | 0.5° |
| C22 | C21 | C20 | H22 | 180.0° | 179.5° |
| C22 | C21 | C20 | S19 | 179.4° | 179.8° |
| C25 | C20 | C21 | S19 | 179.3° | 179.7° |
| C25 | C20 | S19 | C11 | 37.2° | 93.8° |
| C25 | C20 | C21 | H22 | 180.0° | 179.9° |
| C21 | C20 | S19 | C11 | 143.4° | 86.4° |
| C21 | C20 | C25 | H17 | 179.9° | 179.9° |
| C20 | S19 | C11 | N10 | 11.7° | 174.6° |
| C20 | S19 | C11 | N12 | 171.0° | 5.4° |
| S19 | C20 | C25 | H17 | 0.6° | 0.2° |
| S19 | C20 | C21 | H22 | 0.6° | 0.4° |
| N18 | C15 | C16 | C14 | 119.2° | 118.9° |
| N18 | C15 | C16 | H11 | 122.4° | 122.2° |
| N18 | C15 | C16 | C17 | 99.0° | 96.9° |
| N18 | C15 | C14 | H11 | 123.9° | 122.2° |
| N18 | C15 | C14 | N13 | 89.4° | 120.2° |
| N18 | C15 | C16 | H9 | 20.9° | 144.7° |
| N18 | C15 | C16 | H10 | 141.1° | 21.4° |
| C15 | N18 | H12 | H13 | 120.0° | 123.9° |
| N18 | C15 | C14 | H15 | 151.9° | 0.8° |
| N18 | C15 | C14 | H16 | 29.4° | 120.6° |
| S19 | C11 | N10 | N12 | 177.1° | 180.0° |
| S19 | C11 | N10 | C9 | 175.6° | 180.0° |
| S19 | C11 | N12 | C2 | 175.5° | 179.5° |
| C15 | C16 | C17 | H9 | 119.9° | 118.3° |
| C15 | C16 | C17 | H10 | 119.9° | 118.4° |
| C16 | C15 | C14 | H11 | 118.5° | 118.9° |
| C15 | C16 | C17 | N13 | 3.4° | 37.4° |
| C16 | C15 | C14 | N13 | 28.3° | 1.3° |
| C15 | C16 | C17 | H7 | 115.4° | 155.8° |
| C15 | C16 | C17 | H8 | 122.1° | 81.1° |
| C15 | C16 | H9 | H10 | 120.3° | 123.2° |
| C16 | C15 | N18 | H12 | 180.0° | 61.5° |
| C16 | C15 | N18 | H13 | 60.0° | 62.5° |
| C16 | C15 | C14 | H15 | 90.5° | 118.1° |
| C16 | C15 | C14 | H16 | 147.1° | 120.5° |
| C17 | C16 | C15 | C14 | 20.2° | 21.9° |
| C16 | C17 | N13 | H7 | 118.8° | 118.4° |
| C16 | C17 | N13 | H8 | 118.8° | 118.6° |
| C16 | C17 | N13 | C9 | 149.0° | 159.7° |
| C16 | C17 | N13 | C14 | 16.5° | 39.3° |
| C16 | C17 | H7 | H8 | 123.5° | 123.2° |
| C17 | C16 | H9 | H10 | 120.3° | 123.3° |
| C17 | C16 | C15 | H11 | 138.6° | 140.9° |
| C15 | C14 | N13 | C17 | 29.0° | 25.4° |
| C15 | C14 | N13 | C9 | 136.4° | 145.8° |
| C15 | C14 | N13 | H15 | 118.7° | 119.4° |
| C15 | C14 | N13 | H16 | 118.8° | 119.3° |
| C14 | C15 | C16 | H9 | 140.1° | 96.4° |
| C14 | C15 | C16 | H10 | 99.7° | 140.3° |
| C14 | C15 | N18 | H12 | 65.2° | 177.2° |
| C14 | C15 | N18 | H13 | 174.8° | 53.2° |
| C15 | C14 | H15 | H16 | 123.5° | 121.2° |
| C17 | N13 | C9 | N10 | 10.1° | 60.6° |
| C17 | N13 | C9 | C14 | 164.3° | 117.3° |
| C17 | N13 | C9 | C3 | 177.2° | 119.5° |
| N13 | C17 | H7 | H8 | 123.6° | 123.0° |
| N13 | C17 | C16 | H9 | 123.3° | 80.9° |
| N13 | C17 | C16 | H10 | 116.5° | 155.8° |
| C17 | N13 | C14 | H15 | 89.7° | 94.0° |
| C17 | N13 | C14 | H16 | 147.8° | 144.7° |
| C11 | N10 | C9 | N13 | 174.9° | 180.0° |
| N10 | C11 | N12 | C2 | 1.8° | 0.5° |
| C11 | N10 | C9 | C3 | 1.3° | 0.0° |
| N12 | C11 | N10 | C9 | 1.5° | 0.0° |
| C11 | N12 | C2 | C3 | 1.8° | 1.0° |
| C11 | N12 | C2 | N1 | 179.5° | 179.6° |
| N10 | C9 | N13 | C3 | 172.8° | 180.0° |
| N10 | C9 | N13 | C14 | 154.3° | 56.7° |
| N10 | C9 | C3 | C2 | 1.4° | 0.5° |
| N10 | C9 | C3 | C4 | 179.1° | 180.0° |
| N13 | C9 | C3 | C2 | 174.2° | 179.5° |
| N13 | C9 | C3 | C4 | 8.1° | 0.0° |
| C9 | N13 | C17 | H7 | 30.2° | 81.9° |
| C9 | N13 | C17 | H8 | 92.2° | 41.1° |
| C9 | N13 | C14 | H15 | 104.9° | 26.5° |
| C9 | N13 | C14 | H16 | 17.6° | 94.9° |
| C14 | N13 | C9 | C3 | 18.5° | 123.2° |
| C14 | N13 | C17 | H7 | 135.3° | 157.6° |
| C14 | N13 | C17 | H8 | 102.2° | 79.3° |
| N13 | C14 | C15 | H11 | 146.8° | 117.6° |
| N13 | C14 | H15 | H16 | 123.6° | 121.2° |
| N12 | C2 | C3 | C9 | 1.6° | 1.0° |
| N12 | C2 | C3 | N1 | 179.0° | 178.9° |
| N12 | C2 | C3 | C4 | 179.8° | 179.4° |
| N12 | C2 | N1 | C5 | 179.9° | 179.0° |
| N12 | C2 | N1 | H6 | 0.1° | 1.0° |
| C9 | C3 | C2 | C4 | 178.6° | 179.6° |
| C9 | C3 | C2 | N1 | 179.4° | 179.9° |
| C9 | C3 | C4 | C5 | 178.3° | 180.0° |
| C9 | C3 | C4 | CL8 | 3.1° | 0.3° |
| C3 | C2 | N1 | C5 | 1.1° | 0.3° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C2 | C3 | C4 | CL8 | 175.0° | 179.8° |
| C3 | C2 | N1 | H6 | 178.9° | 179.7° |
| N1 | C2 | C3 | C4 | 0.8° | 0.4° |
| C2 | N1 | C5 | H6 | 180.0° | 180.0° |
| C2 | N1 | C5 | C4 | 0.8° | 0.1° |
| C2 | N1 | C5 | C6 | 179.0° | 180.0° |
| C3 | C4 | C5 | N1 | 0.3° | 0.3° |
| C3 | C4 | C5 | CL8 | 175.5° | 179.7° |
| C3 | C4 | C5 | C6 | 179.5° | 179.7° |
| N1 | C5 | C4 | C6 | 179.8° | 179.9° |
| N1 | C5 | C4 | CL8 | 175.8° | 180.0° |
| N1 | C5 | C6 | C7 | 38.5° | 95.0° |
| N1 | C5 | C6 | H1 | 158.5° | 25.0° |
| N1 | C5 | C6 | H2 | 81.5° | 145.0° |
| C4 | C5 | C6 | C7 | 141.3° | 85.0° |
| C4 | C5 | C6 | H1 | 21.3° | 155.0° |
| C4 | C5 | C6 | H2 | 98.7° | 34.9° |
| C4 | C5 | N1 | H6 | 179.2° | 180.0° |
| CL8 | C4 | C5 | C6 | 4.1° | 0.0° |
| C5 | C6 | C7 | H1 | 120.0° | 120.0° |
| C5 | C6 | C7 | H2 | 120.0° | 120.0° |
| C5 | C6 | H1 | H2 | 120.1° | 120.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 60.0° | 60.0° |
| C5 | C6 | C7 | H5 | 60.0° | 60.0° |
| C6 | C5 | N1 | H6 | 1.0° | 0.0° |
| C7 | C6 | H1 | H2 | 120.1° | 120.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.1° |
| C6 | C7 | H3 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| H1 | C6 | C7 | H3 | 60.0° | 60.0° |
| H1 | C6 | C7 | H4 | 180.0° | 179.9° |
| H1 | C6 | C7 | H5 | 60.0° | 59.9° |
| H2 | C6 | C7 | H3 | 60.0° | 60.0° |
| H2 | C6 | C7 | H4 | 60.0° | 60.0° |
| H2 | C6 | C7 | H5 | 180.0° | NaN° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H7 | C17 | C16 | H9 | 4.5° | 37.5° |
| H7 | C17 | C16 | H10 | 124.7° | 85.8° |
| H8 | C17 | C16 | H9 | 118.0° | 160.6° |
| H8 | C17 | C16 | H10 | 2.2° | 37.3° |
| H9 | C16 | C15 | H11 | 101.5° | 22.5° |
| H10 | C16 | C15 | H11 | 18.6° | 100.8° |
| H11 | C15 | N18 | H12 | 58.1° | 60.7° |
| H11 | C15 | N18 | H13 | 61.9° | 175.4° |
| H11 | C15 | C14 | H15 | 28.0° | 123.0° |
| H11 | C15 | C14 | H16 | 94.5° | 1.6° |
| H18 | C26 | C27 | H19 | 58.0° | 42.8° |
| H19 | C27 | C28 | H20 | 0.7° | 0.4° |
| H19 | C27 | C26 | H14 | 59.2° | 76.2° |
