JD6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | doub | 1.34Å | 1.41Å | Aromatic |
| N2 | C4 | doub | 1.34Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.46Å | Aromatic |
| N1 | C5 | sing | 1.31Å | 1.30Å | Aromatic |
| N2 | C6 | sing | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.39Å | 1.39Å | |
| C8 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | C12 | sing | 1.51Å | 1.46Å | |
| C6 | C13 | sing | 1.51Å | 1.48Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | C4 | 123.0° | 119.6° |
| C3 | N1 | C5 | 116.6° | 119.7° |
| N1 | C3 | C7 | 116.6° | 121.0° |
| N2 | C4 | C3 | 118.9° | 119.5° |
| C4 | N2 | C6 | 117.7° | 119.8° |
| N2 | C4 | C8 | 120.8° | 121.0° |
| C4 | C3 | C7 | 120.4° | 119.4° |
| C3 | C4 | C8 | 120.3° | 119.5° |
| N1 | C5 | C6 | 121.0° | 120.8° |
| N1 | C5 | C12 | 113.9° | 119.6° |
| N2 | C6 | C5 | 122.7° | 120.7° |
| N2 | C6 | C13 | 116.4° | 119.6° |
| C6 | C5 | C12 | 125.0° | 119.6° |
| C5 | C6 | C13 | 120.8° | 119.6° |
| C3 | C7 | C9 | 118.9° | 119.6° |
| C3 | C7 | H14 | 120.5° | 120.2° |
| C4 | C8 | C11 | 117.5° | 120.0° |
| C4 | C8 | H15 | 121.2° | 120.0° |
| C7 | C9 | N10 | 117.6° | 119.7° |
| C7 | C9 | C11 | 119.4° | 120.7° |
| C9 | C7 | H14 | 120.6° | 120.2° |
| N10 | C9 | C11 | 123.0° | 119.6° |
| C9 | N10 | H16 | 109.5° | 119.9° |
| C9 | N10 | H17 | 109.5° | 120.0° |
| C8 | C11 | C9 | 123.4° | 120.9° |
| C11 | C8 | H15 | 121.2° | 120.0° |
| C8 | C11 | H18 | 118.3° | 119.5° |
| C9 | C11 | H18 | 118.3° | 119.6° |
| C5 | C12 | H21 | 109.5° | 109.5° |
| C5 | C12 | H20 | 109.4° | 109.5° |
| C5 | C12 | H19 | 109.5° | 109.5° |
| C6 | C13 | H23 | 109.5° | 109.5° |
| C6 | C13 | H22 | 109.5° | 109.5° |
| C6 | C13 | H24 | 109.4° | 109.5° |
| H16 | N10 | H17 | 109.5° | 120.0° |
| H21 | C12 | H20 | 109.5° | 109.4° |
| H21 | C12 | H19 | 109.5° | 109.5° |
| H20 | C12 | H19 | 109.5° | 109.4° |
| H23 | C13 | H22 | 109.5° | 109.5° |
| H23 | C13 | H24 | 109.4° | 109.4° |
| H22 | C13 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C4 | N2 | 0.3° | 0.0° |
| N1 | C3 | C4 | C7 | 179.8° | 179.9° |
| C3 | N1 | C5 | C6 | 2.0° | 0.0° |
| N1 | C3 | C4 | C8 | 178.8° | 179.9° |
| N1 | C3 | C7 | C9 | 179.2° | 179.9° |
| C3 | N1 | C5 | C12 | 179.6° | 180.0° |
| N1 | C3 | C7 | H14 | 0.8° | 0.2° |
| N2 | C4 | C3 | C8 | 179.1° | 179.9° |
| C4 | N2 | C6 | C5 | 2.2° | 0.0° |
| N2 | C4 | C3 | C7 | 179.9° | 179.9° |
| N2 | C4 | C8 | C11 | 179.2° | 179.9° |
| C4 | N2 | C6 | C13 | 178.3° | 180.0° |
| N2 | C4 | C8 | H15 | 0.8° | 0.1° |
| C4 | C3 | N1 | C5 | 0.5° | 0.0° |
| C3 | C4 | N2 | C6 | 0.6° | 0.0° |
| C4 | C3 | C7 | C9 | 0.6° | 0.0° |
| C3 | C4 | C8 | C11 | 0.1° | 0.0° |
| C4 | C3 | C7 | H14 | 179.4° | 179.9° |
| C3 | C4 | C8 | H15 | 179.9° | 180.0° |
| N1 | C5 | C6 | N2 | 3.0° | 0.0° |
| N1 | C5 | C6 | C12 | 177.3° | 180.0° |
| C5 | N1 | C3 | C7 | 179.3° | 180.0° |
| N1 | C5 | C6 | C13 | 179.1° | 180.0° |
| N1 | C5 | C12 | H21 | 0.0° | 90.0° |
| N1 | C5 | C12 | H20 | 120.0° | 150.0° |
| N1 | C5 | C12 | H19 | 120.0° | 30.0° |
| N2 | C6 | C5 | C13 | 176.0° | 180.0° |
| C6 | N2 | C4 | C8 | 179.7° | 180.0° |
| N2 | C6 | C5 | C12 | 179.7° | 180.0° |
| N2 | C6 | C13 | H23 | 0.0° | 89.9° |
| N2 | C6 | C13 | H22 | 120.0° | 150.0° |
| N2 | C6 | C13 | H24 | 120.0° | 30.1° |
| C6 | C5 | C12 | H21 | 177.4° | 90.0° |
| C6 | C5 | C12 | H20 | 57.5° | 30.0° |
| C6 | C5 | C12 | H19 | 62.5° | 150.0° |
| C5 | C6 | C13 | H23 | 176.3° | 90.0° |
| C5 | C6 | C13 | H22 | 56.2° | 30.1° |
| C5 | C6 | C13 | H24 | 63.8° | 149.9° |
| C7 | C3 | C4 | C8 | 1.0° | 0.0° |
| C3 | C7 | C9 | H14 | 180.0° | 179.9° |
| C3 | C7 | C9 | N10 | 177.5° | 180.0° |
| C3 | C7 | C9 | C11 | 0.6° | 0.0° |
| C4 | C8 | C11 | H15 | 180.0° | 180.0° |
| C4 | C8 | C11 | C9 | 1.1° | 0.0° |
| C4 | C8 | C11 | H18 | 178.9° | 180.0° |
| C7 | C9 | N10 | C11 | 176.8° | 180.0° |
| C7 | C9 | C11 | C8 | 1.5° | 0.0° |
| C7 | C9 | N10 | H16 | 180.0° | 0.0° |
| C7 | C9 | N10 | H17 | 60.0° | 180.0° |
| C7 | C9 | C11 | H18 | 178.5° | 179.9° |
| N10 | C9 | C11 | C8 | 178.2° | 180.0° |
| N10 | C9 | C7 | H14 | 2.5° | 0.1° |
| C9 | N10 | H16 | H17 | 120.0° | 180.0° |
| N10 | C9 | C11 | H18 | 1.7° | 0.0° |
| C8 | C11 | C9 | H18 | 180.0° | 179.9° |
| C11 | C9 | C7 | H14 | 179.4° | 179.9° |
| C9 | C11 | C8 | H15 | 178.9° | 180.0° |
| C11 | C9 | N10 | H16 | 3.2° | 180.0° |
| C11 | C9 | N10 | H17 | 123.2° | 0.0° |
| C12 | C5 | C6 | C13 | 3.7° | 0.0° |
| C5 | C12 | H21 | H20 | 120.0° | 120.0° |
| C5 | C12 | H21 | H19 | 120.0° | 120.1° |
| C5 | C12 | H20 | H19 | 120.0° | 120.0° |
| C6 | C13 | H23 | H22 | 120.0° | 120.1° |
| C6 | C13 | H23 | H24 | 120.0° | 120.0° |
| C6 | C13 | H22 | H24 | 120.0° | 119.9° |
| H15 | C8 | C11 | H18 | 1.1° | 0.1° |
| H21 | C12 | H20 | H19 | 120.0° | 120.0° |
| H23 | C13 | H22 | H24 | 120.0° | 119.9° |
