JJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C3 | N6 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.44Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.51Å | 1.48Å | |
| C8 | C11 | sing | 1.48Å | 1.44Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | O17 | sing | 1.43Å | 1.41Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| C13 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C15 | H26 | sing | 1.08Å | 1.08Å | |
| C16 | H27 | sing | 1.08Å | 1.08Å | |
| O17 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.0° | 120.2° |
| C2 | C1 | C4 | 120.8° | 119.6° |
| C2 | C1 | C10 | 116.6° | 120.2° |
| C1 | C2 | H18 | 119.5° | 119.9° |
| C2 | C3 | N6 | 119.9° | 120.6° |
| C3 | C2 | H18 | 119.5° | 119.9° |
| C2 | C3 | H19 | 120.1° | 119.7° |
| C1 | C4 | C5 | 118.4° | 119.3° |
| C4 | C1 | C10 | 122.6° | 120.2° |
| C1 | C4 | H20 | 120.8° | 120.4° |
| C4 | C5 | N6 | 119.8° | 119.8° |
| C4 | C5 | N9 | 131.9° | 132.7° |
| C5 | C4 | H20 | 120.8° | 120.4° |
| C3 | N6 | C5 | 120.0° | 120.6° |
| C3 | N6 | N7 | 129.1° | 133.0° |
| N6 | C3 | H19 | 120.1° | 119.7° |
| C5 | N6 | N7 | 110.9° | 106.4° |
| N6 | C5 | N9 | 108.3° | 107.6° |
| N6 | N7 | C8 | 102.4° | 107.0° |
| N7 | C8 | N9 | 115.6° | 109.4° |
| N7 | C8 | C11 | 124.9° | 125.3° |
| C5 | N9 | C8 | 102.7° | 109.6° |
| N9 | C8 | C11 | 119.5° | 125.3° |
| C1 | C10 | O17 | 119.0° | 109.5° |
| C1 | C10 | H21 | 107.0° | 109.5° |
| C1 | C10 | H22 | 107.1° | 109.5° |
| C8 | C11 | C12 | 120.4° | 120.1° |
| C8 | C11 | C16 | 117.6° | 120.1° |
| C11 | C12 | C13 | 119.4° | 119.9° |
| C12 | C11 | C16 | 122.0° | 119.8° |
| C11 | C12 | H23 | 120.3° | 120.1° |
| C12 | C13 | C14 | 119.1° | 120.2° |
| C13 | C12 | H23 | 120.3° | 120.1° |
| C12 | C13 | H24 | 120.4° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.2° |
| C14 | C13 | H24 | 120.5° | 119.9° |
| C13 | C14 | H25 | 119.7° | 119.9° |
| C14 | C15 | C16 | 120.9° | 120.2° |
| C15 | C14 | H25 | 119.7° | 119.9° |
| C14 | C15 | H26 | 119.6° | 119.9° |
| C11 | C16 | C15 | 118.0° | 119.9° |
| C11 | C16 | H27 | 121.0° | 120.1° |
| C16 | C15 | H26 | 119.5° | 119.9° |
| C15 | C16 | H27 | 121.0° | 120.1° |
| O17 | C10 | H21 | 107.1° | 109.5° |
| O17 | C10 | H22 | 107.0° | 109.4° |
| C10 | O17 | H28 | 109.5° | 114.0° |
| H21 | C10 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H18 | 180.0° | 180.0° |
| C2 | C1 | C4 | C10 | 178.2° | 179.7° |
| C2 | C1 | C4 | C5 | 2.1° | 0.0° |
| C1 | C2 | C3 | N6 | 1.6° | 0.0° |
| C2 | C1 | C10 | O17 | 156.7° | 180.0° |
| C1 | C2 | C3 | H19 | 178.4° | 180.0° |
| C2 | C1 | C4 | H20 | 177.9° | 180.0° |
| C2 | C1 | C10 | H21 | 35.4° | 60.0° |
| C2 | C1 | C10 | H22 | 81.9° | 60.0° |
| C3 | C2 | C1 | C4 | 2.2° | 0.0° |
| C2 | C3 | N6 | H19 | 180.0° | 180.0° |
| C2 | C3 | N6 | C5 | 5.3° | 0.0° |
| C2 | C3 | N6 | N7 | 171.9° | 180.0° |
| C3 | C2 | C1 | C10 | 179.5° | 179.7° |
| C1 | C4 | C5 | H20 | 180.0° | 180.0° |
| C1 | C4 | C5 | N6 | 1.6° | 0.0° |
| C1 | C4 | C5 | N9 | 178.9° | 180.0° |
| C4 | C1 | C10 | O17 | 21.5° | 0.3° |
| C4 | C1 | C2 | H18 | 177.8° | 180.0° |
| C4 | C1 | C10 | H21 | 142.9° | 119.8° |
| C4 | C1 | C10 | H22 | 99.9° | 120.3° |
| C4 | C5 | N6 | C3 | 5.4° | 0.0° |
| C4 | C5 | N6 | N9 | 177.8° | 180.0° |
| C4 | C5 | N6 | N7 | 172.3° | 180.0° |
| C4 | C5 | N9 | C8 | 174.0° | 179.9° |
| C5 | C4 | C1 | C10 | 179.8° | 179.7° |
| C3 | N6 | C5 | N7 | 177.7° | 180.0° |
| C3 | N6 | N7 | C8 | 177.9° | 180.0° |
| C3 | N6 | C5 | N9 | 176.8° | 180.0° |
| N6 | C3 | C2 | H18 | 178.4° | 180.0° |
| C5 | N6 | N7 | C8 | 4.6° | 0.0° |
| N6 | C5 | N9 | C8 | 3.5° | 0.0° |
| C5 | N6 | C3 | H19 | 174.7° | 180.0° |
| N6 | C5 | C4 | H20 | 178.3° | 180.0° |
| N7 | N6 | C5 | N9 | 5.5° | 0.0° |
| N6 | N7 | C8 | N9 | 2.5° | 0.0° |
| N6 | N7 | C8 | C11 | 175.5° | 180.0° |
| N7 | N6 | C3 | H19 | 8.1° | 0.1° |
| N7 | C8 | N9 | C5 | 0.8° | 0.0° |
| N7 | C8 | N9 | C11 | 178.2° | 180.0° |
| N7 | C8 | C11 | C12 | 5.9° | 0.0° |
| N7 | C8 | C11 | C16 | 174.2° | 179.7° |
| C5 | N9 | C8 | C11 | 178.9° | 180.0° |
| N9 | C5 | C4 | H20 | 1.1° | 0.0° |
| N9 | C8 | C11 | C12 | 176.1° | 179.9° |
| N9 | C8 | C11 | C16 | 3.8° | 0.2° |
| C1 | C10 | O17 | H21 | 121.3° | 120.1° |
| C1 | C10 | O17 | H22 | 121.4° | 120.0° |
| C10 | C1 | C2 | H18 | 0.5° | 0.3° |
| C10 | C1 | C4 | H20 | 0.2° | 0.3° |
| C1 | C10 | H21 | H22 | 115.7° | 120.0° |
| C1 | C10 | O17 | H28 | 180.0° | 180.0° |
| C8 | C11 | C12 | C16 | 179.9° | 179.7° |
| C8 | C11 | C12 | C13 | 179.7° | 180.0° |
| C8 | C11 | C16 | C15 | 179.5° | 179.7° |
| C8 | C11 | C12 | H23 | 0.4° | 0.1° |
| C8 | C11 | C16 | H27 | 0.5° | 0.1° |
| C11 | C12 | C13 | H23 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.6° |
| C11 | C12 | C13 | H24 | 179.6° | 180.0° |
| C12 | C11 | C16 | H27 | 179.3° | 179.7° |
| C12 | C13 | C14 | H24 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C12 | C11 | C16 | 0.5° | 0.3° |
| C12 | C13 | C14 | H25 | 178.9° | 180.0° |
| C13 | C14 | C15 | H25 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.2° |
| C14 | C13 | C12 | H23 | 179.6° | 179.9° |
| C13 | C14 | C15 | H26 | 179.1° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.6° |
| C14 | C15 | C16 | H26 | 180.0° | 179.7° |
| C15 | C14 | C13 | H24 | 178.9° | 180.0° |
| C14 | C15 | C16 | H27 | 180.0° | 179.8° |
| C11 | C16 | C15 | H27 | 180.0° | 179.7° |
| C16 | C11 | C12 | H23 | 179.5° | 179.8° |
| C11 | C16 | C15 | H26 | 180.0° | 179.7° |
| C16 | C15 | C14 | H25 | 179.1° | 179.7° |
| O17 | C10 | H21 | H22 | 115.7° | 120.0° |
| H18 | C2 | C3 | H19 | 1.6° | 0.0° |
| H21 | C10 | O17 | H28 | 58.7° | 59.9° |
| H22 | C10 | O17 | H28 | 58.6° | 60.0° |
| H23 | C12 | C13 | H24 | 0.4° | 0.1° |
| H24 | C13 | C14 | H25 | 1.1° | 0.0° |
| H25 | C14 | C15 | H26 | 0.9° | 0.0° |
| H26 | C15 | C16 | H27 | 0.0° | 0.0° |
