HTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | C3 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | N8 | sing | 1.37Å | 1.33Å | Aromatic |
| N12 | N8 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| N13 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | N12 | doub | 1.30Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | N13 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C14 | sing | 1.48Å | 1.49Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | C16 | sing | 1.48Å | 1.51Å | |
| O19 | C18 | doub | 1.21Å | 1.24Å | |
| C18 | O20 | sing | 1.35Å | 1.25Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C26 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 121.0° | 120.8° |
| C2 | C1 | H1 | 119.5° | 119.6° |
| C1 | C2 | C3 | 120.0° | 119.1° |
| C1 | C2 | H2 | 120.0° | 120.5° |
| N6 | C1 | H1 | 119.5° | 119.6° |
| C1 | N6 | C5 | 121.1° | 121.7° |
| C3 | C2 | H2 | 120.0° | 120.4° |
| C2 | C3 | C7 | 121.4° | 120.8° |
| C2 | C3 | C4 | 117.1° | 118.4° |
| C7 | C3 | C4 | 121.5° | 120.8° |
| C3 | C7 | N8 | 105.3° | 109.5° |
| C3 | C7 | H7 | 110.9° | 109.5° |
| C3 | C7 | H7A | 110.9° | 109.5° |
| C3 | C4 | C5 | 121.1° | 119.1° |
| C3 | C4 | H4 | 119.5° | 120.4° |
| C5 | C4 | H4 | 119.4° | 120.5° |
| C4 | C5 | N6 | 119.7° | 120.8° |
| C4 | C5 | H5 | 120.1° | 119.5° |
| N6 | C5 | H5 | 120.2° | 119.6° |
| N8 | C7 | H7 | 110.9° | 109.5° |
| N8 | C7 | H7A | 110.9° | 109.4° |
| C7 | N8 | C9 | 130.1° | 125.9° |
| C7 | N8 | N12 | 117.4° | 126.0° |
| H7 | C7 | H7A | 108.0° | 109.5° |
| C9 | N8 | N12 | 112.3° | 108.1° |
| N8 | C9 | C10 | 104.6° | 106.3° |
| N8 | C9 | N13 | 132.3° | 133.3° |
| N8 | N12 | C11 | 107.5° | 109.7° |
| C10 | C9 | N13 | 123.1° | 120.4° |
| C9 | C10 | C16 | 117.2° | 119.1° |
| C9 | C10 | C11 | 110.7° | 107.1° |
| C9 | N13 | C14 | 121.2° | 121.9° |
| C16 | C10 | C11 | 132.1° | 133.8° |
| C10 | C16 | C15 | 119.3° | 118.0° |
| C10 | C16 | C18 | 120.6° | 121.0° |
| C10 | C11 | N12 | 104.8° | 108.7° |
| C10 | C11 | H11 | 127.6° | 125.7° |
| N12 | C11 | H11 | 127.6° | 125.6° |
| N13 | C14 | C15 | 119.5° | 121.5° |
| N13 | C14 | C21 | 117.5° | 119.3° |
| C15 | C14 | C21 | 123.0° | 119.3° |
| C14 | C15 | C16 | 119.7° | 119.2° |
| C14 | C15 | H15 | 120.1° | 120.4° |
| C14 | C21 | C26 | 121.3° | 120.2° |
| C14 | C21 | C22 | 119.0° | 120.1° |
| C16 | C15 | H15 | 120.1° | 120.4° |
| C15 | C16 | C18 | 120.1° | 121.0° |
| C16 | C18 | O19 | 119.0° | 120.1° |
| C16 | C18 | O20 | 120.7° | 120.0° |
| O19 | C18 | O20 | 120.3° | 120.0° |
| C18 | O20 | HO20 | 109.5° | 117.0° |
| C26 | C21 | C22 | 119.7° | 119.8° |
| C21 | C26 | C25 | 120.1° | 119.9° |
| C21 | C26 | H26 | 120.0° | 120.1° |
| C21 | C22 | C23 | 120.2° | 119.9° |
| C21 | C22 | H22 | 119.9° | 120.1° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.1° |
| C22 | C23 | H23 | 119.9° | 119.9° |
| C24 | C23 | H23 | 120.0° | 119.9° |
| C23 | C24 | C25 | 120.2° | 120.3° |
| C23 | C24 | H24 | 119.9° | 119.9° |
| C25 | C24 | H24 | 119.9° | 119.8° |
| C24 | C25 | C26 | 119.8° | 120.1° |
| C24 | C25 | H25 | 120.1° | 119.9° |
| C26 | C25 | H25 | 120.1° | 119.9° |
| C25 | C26 | H26 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | N6 | C5 | 1.1° | 0.0° |
| N6 | C1 | C2 | C3 | 0.7° | 0.0° |
| N6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | N6 | C5 | C4 | 1.0° | 0.0° |
| C1 | N6 | C5 | H5 | 179.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.3° | 179.7° |
| H1 | C1 | C2 | H2 | 0.6° | 0.3° |
| H1 | C1 | N6 | C5 | 178.8° | 179.7° |
| C2 | C3 | C7 | C4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C7 | N8 | 163.2° | 90.0° |
| C2 | C3 | C7 | H7 | 76.8° | 150.0° |
| C2 | C3 | C7 | H7A | 43.2° | 30.0° |
| H2 | C2 | C3 | C7 | 0.1° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| C7 | C3 | C4 | C5 | 179.9° | 179.9° |
| C7 | C3 | C4 | H4 | 0.0° | 0.0° |
| C3 | C7 | N8 | H7 | 120.0° | 120.0° |
| C3 | C7 | N8 | H7A | 120.0° | 120.0° |
| C3 | C7 | H7 | H7A | 121.7° | 120.1° |
| C3 | C7 | N8 | C9 | 84.3° | 90.0° |
| C3 | C7 | N8 | N12 | 89.7° | 90.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| C4 | C3 | C7 | N8 | 16.8° | 90.1° |
| C4 | C3 | C7 | H7 | 103.2° | 29.9° |
| C4 | C3 | C7 | H7A | 136.8° | 150.0° |
| C4 | C5 | N6 | H5 | 180.0° | 180.0° |
| H4 | C4 | C5 | N6 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| N8 | C7 | H7 | H7A | 121.7° | 120.0° |
| C7 | N8 | C9 | N12 | 174.2° | 179.8° |
| C7 | N8 | C9 | C10 | 175.4° | 180.0° |
| C7 | N8 | C9 | N13 | 5.4° | 0.0° |
| C7 | N8 | N12 | C11 | 176.2° | 179.8° |
| H7 | C7 | N8 | C9 | 35.7° | 30.0° |
| H7 | C7 | N8 | N12 | 150.3° | 149.7° |
| H7A | C7 | N8 | C9 | 155.7° | 150.0° |
| H7A | C7 | N8 | N12 | 30.3° | 29.7° |
| N8 | C9 | C10 | N13 | 179.3° | 180.0° |
| N8 | C9 | C10 | C16 | 178.7° | 180.0° |
| N8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | N8 | N12 | C11 | 1.2° | 0.4° |
| N8 | C9 | N13 | C14 | 179.2° | 179.9° |
| N12 | N8 | C9 | C10 | 1.2° | 0.2° |
| N12 | N8 | C9 | N13 | 179.6° | 179.8° |
| N8 | N12 | C11 | C10 | 0.7° | 0.4° |
| N8 | N12 | C11 | H11 | 179.3° | 179.9° |
| C9 | C10 | C16 | C11 | 179.3° | 180.0° |
| C9 | C10 | C11 | N12 | 0.0° | 0.3° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | N13 | C14 | 0.1° | 0.1° |
| C9 | C10 | C16 | C15 | 0.7° | 0.0° |
| C9 | C10 | C16 | C18 | 179.6° | 180.0° |
| N13 | C9 | C10 | C16 | 0.6° | 0.0° |
| N13 | C9 | C10 | C11 | 180.0° | 180.0° |
| C9 | N13 | C14 | C15 | 0.7° | 0.1° |
| C9 | N13 | C14 | C21 | 179.8° | 180.0° |
| C16 | C10 | C11 | N12 | 179.3° | 179.7° |
| C16 | C10 | C11 | H11 | 0.7° | 0.0° |
| C10 | C16 | C15 | C14 | 0.2° | 0.1° |
| C10 | C16 | C15 | C18 | 179.6° | 180.0° |
| C10 | C16 | C15 | H15 | 179.7° | 180.0° |
| C10 | C16 | C18 | O19 | 162.9° | 0.0° |
| C10 | C16 | C18 | O20 | 17.9° | 180.0° |
| C10 | C11 | N12 | H11 | 180.0° | 179.7° |
| C11 | C10 | C16 | C15 | 179.9° | 180.0° |
| C11 | C10 | C16 | C18 | 0.3° | 0.0° |
| N13 | C14 | C15 | C21 | 179.5° | 179.9° |
| N13 | C14 | C15 | C16 | 0.5° | 0.1° |
| N13 | C14 | C15 | H15 | 179.6° | 180.0° |
| N13 | C14 | C21 | C26 | 168.7° | 179.7° |
| N13 | C14 | C21 | C22 | 10.7° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C18 | 179.9° | 180.0° |
| C15 | C14 | C21 | C26 | 10.8° | 0.3° |
| C15 | C14 | C21 | C22 | 169.9° | 180.0° |
| C21 | C14 | C15 | C16 | 179.9° | 180.0° |
| C21 | C14 | C15 | H15 | 0.1° | 0.1° |
| C14 | C21 | C26 | C22 | 179.3° | 179.7° |
| C14 | C21 | C22 | C23 | 179.7° | 180.0° |
| C14 | C21 | C22 | H22 | 0.3° | 0.0° |
| C14 | C21 | C26 | C25 | 180.0° | 179.8° |
| C14 | C21 | C26 | H26 | 0.1° | 0.3° |
| C15 | C16 | C18 | O19 | 17.5° | 180.0° |
| C15 | C16 | C18 | O20 | 161.7° | 0.0° |
| H15 | C15 | C16 | C18 | 0.1° | 0.0° |
| C16 | C18 | O19 | O20 | 179.2° | 180.0° |
| C16 | C18 | O20 | HO20 | 179.2° | 180.0° |
| O19 | C18 | O20 | HO20 | 0.0° | 0.0° |
| C26 | C21 | C22 | C23 | 0.3° | 0.3° |
| C26 | C21 | C22 | H22 | 179.7° | 179.7° |
| C21 | C26 | C25 | C24 | 1.0° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.5° |
| C21 | C26 | C25 | H25 | 179.1° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C21 | C22 | C23 | H23 | 179.7° | 179.9° |
| C22 | C21 | C26 | C25 | 0.6° | 0.6° |
| C22 | C21 | C26 | H26 | 179.4° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.7° | 0.1° |
| C22 | C23 | C24 | H24 | 179.3° | 180.0° |
| H22 | C22 | C23 | C24 | 179.7° | 179.9° |
| H22 | C22 | C23 | H23 | 0.3° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 1.0° | 0.2° |
| C23 | C24 | C25 | H25 | 179.0° | 180.0° |
| H23 | C23 | C24 | C25 | 179.3° | 180.0° |
| H23 | C23 | C24 | H24 | 0.7° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.1° | 180.0° |
| H24 | C24 | C25 | C26 | 179.0° | 179.7° |
| H24 | C24 | C25 | H25 | 1.0° | 0.1° |
| H25 | C25 | C26 | H26 | 0.9° | 0.3° |
