JH6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.43Å | Aromatic |
| C1 | N3 | sing | 1.39Å | 1.39Å | |
| C2 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.39Å | 1.42Å | |
| N4 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.47Å | Aromatic |
| C6 | C11 | sing | 1.48Å | 1.51Å | |
| C6 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| N8 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N10 | C18 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| N12 | C19 | sing | 1.32Å | 1.32Å | Aromatic |
| N12 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C22 | sing | 1.51Å | 1.52Å | |
| C15 | C23 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C1 | C2 | 121.0° | 120.2° |
| N4 | C1 | N3 | 119.3° | 119.9° |
| C1 | N4 | C9 | 122.5° | 122.9° |
| C2 | C1 | N3 | 119.7° | 119.9° |
| C1 | C2 | C5 | 118.5° | 118.4° |
| C1 | C2 | N10 | 121.8° | 121.8° |
| C1 | N3 | C7 | 126.8° | 120.0° |
| C1 | N3 | H1 | 116.6° | 120.0° |
| C5 | C2 | N10 | 119.7° | 119.9° |
| C2 | C5 | C15 | 118.5° | 119.2° |
| C2 | C5 | C6 | 118.0° | 118.5° |
| C2 | N10 | C18 | 122.4° | 121.3° |
| N3 | C7 | C16 | 123.0° | 119.7° |
| N3 | C7 | N8 | 118.4° | 119.7° |
| C7 | N3 | H1 | 116.6° | 120.0° |
| N4 | C9 | C6 | 123.5° | 121.5° |
| N4 | C9 | H10 | 118.2° | 119.3° |
| C15 | C5 | C6 | 123.5° | 122.2° |
| C5 | C15 | C23 | 118.3° | 118.0° |
| C5 | C15 | H2 | 120.9° | 121.0° |
| C5 | C6 | C11 | 124.9° | 120.8° |
| C5 | C6 | C9 | 116.4° | 118.5° |
| C11 | C6 | C9 | 118.6° | 120.7° |
| C6 | C11 | C20 | 120.0° | 120.6° |
| C6 | C11 | C14 | 122.7° | 120.5° |
| C6 | C9 | H10 | 118.3° | 119.3° |
| C16 | C7 | N8 | 118.5° | 120.6° |
| C7 | C16 | C17 | 119.3° | 119.1° |
| C7 | C16 | H12 | 120.4° | 120.4° |
| C7 | N8 | C13 | 123.9° | 121.6° |
| N8 | C13 | C21 | 119.9° | 120.8° |
| N8 | C13 | C22 | 118.4° | 119.6° |
| N10 | C18 | C23 | 120.4° | 121.8° |
| N10 | C18 | H13 | 119.8° | 119.1° |
| C20 | C11 | C14 | 117.1° | 118.9° |
| C11 | C20 | C24 | 118.3° | 118.3° |
| C11 | C20 | H4 | 120.8° | 120.9° |
| C11 | C14 | N12 | 122.1° | 120.6° |
| C11 | C14 | H11 | 119.0° | 119.7° |
| C19 | N12 | C14 | 121.3° | 121.9° |
| N12 | C19 | C24 | 120.3° | 121.0° |
| N12 | C19 | H14 | 119.9° | 119.5° |
| N12 | C14 | H11 | 118.9° | 119.7° |
| C21 | C13 | C22 | 121.6° | 119.6° |
| C13 | C21 | C17 | 118.5° | 119.4° |
| C13 | C21 | H5 | 120.8° | 120.3° |
| C13 | C22 | H6 | 109.5° | 109.5° |
| C13 | C22 | H7 | 109.5° | 109.5° |
| C13 | C22 | H8 | 109.4° | 109.5° |
| C15 | C23 | C18 | 120.8° | 119.8° |
| C23 | C15 | H2 | 120.8° | 121.0° |
| C15 | C23 | H15 | 119.6° | 120.1° |
| C16 | C17 | C21 | 119.9° | 118.5° |
| C16 | C17 | H3 | 120.1° | 120.7° |
| C17 | C16 | H12 | 120.3° | 120.5° |
| C21 | C17 | H3 | 120.0° | 120.8° |
| C17 | C21 | H5 | 120.7° | 120.3° |
| C23 | C18 | H13 | 119.8° | 119.1° |
| C18 | C23 | H15 | 119.6° | 120.1° |
| C19 | C24 | C20 | 120.8° | 119.3° |
| C19 | C24 | H9 | 119.6° | 120.3° |
| C24 | C19 | H14 | 119.9° | 119.5° |
| C24 | C20 | H4 | 120.9° | 120.8° |
| C20 | C24 | H9 | 119.6° | 120.4° |
| H6 | C22 | H7 | 109.4° | 109.4° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C1 | C2 | N3 | 179.7° | 179.8° |
| N4 | C1 | C2 | C5 | 0.5° | 0.1° |
| N4 | C1 | C2 | N10 | 179.1° | 179.9° |
| N4 | C1 | N3 | C7 | 20.2° | 4.9° |
| C1 | N4 | C9 | C6 | 0.0° | 0.2° |
| N4 | C1 | N3 | H1 | 159.8° | 174.9° |
| C1 | N4 | C9 | H10 | 180.0° | 179.8° |
| C1 | C2 | C5 | N10 | 179.6° | 180.0° |
| C2 | C1 | N3 | C7 | 159.5° | 174.9° |
| C2 | C1 | N4 | C9 | 0.8° | 0.2° |
| C1 | C2 | C5 | C15 | 179.4° | 180.0° |
| C1 | C2 | C5 | C6 | 0.7° | 0.3° |
| C1 | C2 | N10 | C18 | 179.0° | 180.0° |
| C2 | C1 | N3 | H1 | 20.5° | 5.3° |
| N3 | C1 | C2 | C5 | 179.2° | 179.7° |
| N3 | C1 | C2 | N10 | 1.2° | 0.3° |
| C1 | N3 | C7 | H1 | 180.0° | 179.8° |
| N3 | C1 | N4 | C9 | 178.9° | 180.0° |
| C1 | N3 | C7 | C16 | 48.8° | 174.8° |
| C1 | N3 | C7 | N8 | 134.0° | 4.9° |
| C2 | C5 | C15 | C6 | 179.8° | 179.7° |
| C2 | C5 | C6 | C11 | 177.2° | 179.7° |
| C2 | C5 | C6 | C9 | 1.5° | 0.3° |
| C5 | C2 | N10 | C18 | 0.5° | 0.0° |
| C2 | C5 | C15 | C23 | 0.5° | 0.3° |
| C2 | C5 | C15 | H2 | 179.5° | 179.7° |
| N10 | C2 | C5 | C15 | 0.2° | 0.0° |
| N10 | C2 | C5 | C6 | 179.7° | 179.7° |
| C2 | N10 | C18 | C23 | 0.2° | 0.3° |
| C2 | N10 | C18 | H13 | 179.8° | 180.0° |
| N3 | C7 | C16 | N8 | 177.2° | 179.7° |
| N3 | C7 | N8 | C13 | 178.5° | 180.0° |
| N3 | C7 | C16 | C17 | 178.3° | 180.0° |
| N3 | C7 | C16 | H12 | 1.8° | 0.0° |
| N4 | C9 | C6 | C5 | 1.2° | 0.1° |
| N4 | C9 | C6 | C11 | 177.2° | 180.0° |
| N4 | C9 | C6 | H10 | 180.0° | 180.0° |
| C15 | C5 | C6 | C11 | 2.9° | 0.0° |
| C15 | C5 | C6 | C9 | 178.6° | 180.0° |
| C5 | C15 | C23 | H2 | 180.0° | 179.9° |
| C5 | C15 | C23 | C18 | 0.8° | 0.5° |
| C5 | C15 | C23 | H15 | 179.2° | 180.0° |
| C5 | C6 | C11 | C9 | 175.6° | 180.0° |
| C5 | C6 | C11 | C20 | 37.6° | 130.0° |
| C5 | C6 | C11 | C14 | 148.1° | 50.0° |
| C6 | C5 | C15 | C23 | 179.7° | 179.9° |
| C6 | C5 | C15 | H2 | 0.3° | 0.0° |
| C5 | C6 | C9 | H10 | 178.8° | 179.9° |
| C6 | C11 | C20 | C14 | 174.6° | 180.0° |
| C6 | C11 | C14 | N12 | 176.4° | 180.0° |
| C6 | C11 | C20 | C24 | 177.6° | 180.0° |
| C6 | C11 | C20 | H4 | 2.4° | 0.0° |
| C11 | C6 | C9 | H10 | 2.8° | 0.1° |
| C6 | C11 | C14 | H11 | 3.6° | 0.0° |
| C9 | C6 | C11 | C20 | 138.1° | 50.0° |
| C9 | C6 | C11 | C14 | 36.2° | 130.0° |
| C16 | C7 | N8 | C13 | 1.2° | 0.2° |
| C7 | C16 | C17 | H12 | 180.0° | 180.0° |
| C7 | C16 | C17 | C21 | 0.7° | 0.0° |
| C16 | C7 | N3 | H1 | 131.2° | 5.4° |
| C7 | C16 | C17 | H3 | 179.2° | 179.8° |
| C7 | N8 | C13 | C21 | 1.0° | 0.0° |
| C7 | N8 | C13 | C22 | 178.7° | 179.8° |
| N8 | C7 | C16 | C17 | 1.1° | 0.3° |
| N8 | C7 | N3 | H1 | 46.0° | 174.8° |
| N8 | C7 | C16 | H12 | 178.9° | 179.7° |
| N8 | C13 | C21 | C22 | 179.7° | 179.7° |
| N8 | C13 | C21 | C17 | 0.5° | 0.3° |
| N8 | C13 | C21 | H5 | 179.5° | 179.8° |
| N8 | C13 | C22 | H6 | 0.0° | 89.7° |
| N8 | C13 | C22 | H7 | 120.0° | 30.3° |
| N8 | C13 | C22 | H8 | 120.0° | 150.2° |
| N10 | C18 | C23 | C15 | 0.5° | 0.5° |
| N10 | C18 | C23 | H13 | 180.0° | 179.8° |
| N10 | C18 | C23 | H15 | 179.5° | 179.9° |
| C20 | C11 | C14 | N12 | 2.0° | 0.0° |
| C11 | C20 | C24 | C19 | 1.8° | 0.0° |
| C11 | C20 | C24 | H4 | 180.0° | 180.0° |
| C11 | C20 | C24 | H9 | 178.2° | 179.9° |
| C20 | C11 | C14 | H11 | 178.0° | 179.9° |
| C11 | C14 | N12 | C19 | 0.5° | 0.0° |
| C11 | C14 | N12 | H11 | 180.0° | 180.0° |
| C14 | C11 | C20 | C24 | 3.0° | 0.0° |
| C14 | C11 | C20 | H4 | 177.0° | 180.0° |
| N12 | C19 | C24 | H14 | 180.0° | 179.9° |
| N12 | C19 | C24 | C20 | 0.7° | 0.0° |
| N12 | C19 | C24 | H9 | 179.3° | 179.9° |
| C19 | N12 | C14 | H11 | 179.5° | 179.9° |
| C14 | N12 | C19 | C24 | 1.9° | 0.0° |
| C14 | N12 | C19 | H14 | 178.1° | 180.0° |
| C13 | C21 | C17 | C16 | 0.4° | 0.2° |
| C13 | C21 | C17 | H5 | 180.0° | 180.0° |
| C13 | C21 | C17 | H3 | 179.5° | 180.0° |
| C21 | C13 | C22 | H6 | 179.6° | 90.0° |
| C21 | C13 | C22 | H7 | 59.7° | 150.0° |
| C21 | C13 | C22 | H8 | 60.3° | 30.0° |
| C22 | C13 | C21 | C17 | 179.1° | 180.0° |
| C22 | C13 | C21 | H5 | 0.9° | 0.0° |
| C13 | C22 | H6 | H7 | 120.0° | 120.0° |
| C13 | C22 | H6 | H8 | 120.0° | 120.0° |
| C13 | C22 | H7 | H8 | 120.0° | 120.0° |
| C15 | C23 | C18 | H15 | 180.0° | 179.5° |
| C15 | C23 | C18 | H13 | 179.5° | 179.7° |
| C16 | C17 | C21 | H3 | 180.0° | 179.8° |
| C16 | C17 | C21 | H5 | 179.6° | 179.8° |
| C21 | C17 | C16 | H12 | 179.3° | 180.0° |
| C18 | C23 | C15 | H2 | 179.2° | 179.4° |
| C19 | C24 | C20 | H9 | 180.0° | 179.9° |
| C19 | C24 | C20 | H4 | 178.2° | 180.0° |
| C20 | C24 | C19 | H14 | 179.2° | 180.0° |
| H2 | C15 | C23 | H15 | 0.8° | 0.1° |
| H3 | C17 | C21 | H5 | 0.5° | 0.0° |
| H3 | C17 | C16 | H12 | 0.7° | 0.3° |
| H4 | C20 | C24 | H9 | 1.7° | 0.1° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H9 | C24 | C19 | H14 | 0.8° | 0.0° |
| H13 | C18 | C23 | H15 | 0.5° | 0.2° |
