JNL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.34Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| N1 | C6 | sing | 1.31Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.31Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.48Å | Aromatic |
| C4 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N9 | sing | 1.35Å | 1.43Å | |
| C3 | N10 | sing | 1.35Å | 1.44Å | |
| C8 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N9 | C11 | sing | 1.40Å | 1.43Å | |
| C3 | O12 | doub | 1.22Å | 1.24Å | |
| N10 | C13 | sing | 1.40Å | 1.43Å | |
| C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.41Å | |
| C6 | C20 | sing | 1.51Å | 1.49Å | |
| C7 | C21 | sing | 1.51Å | 1.49Å | |
| C13 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| O18 | C24 | sing | 1.43Å | 1.43Å | |
| C8 | H25 | sing | 1.08Å | 1.08Å | |
| N9 | H26 | sing | 0.97Å | 1.00Å | |
| N10 | H27 | sing | 0.97Å | 1.00Å | |
| C14 | H28 | sing | 1.08Å | 1.08Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C16 | H30 | sing | 1.08Å | 1.08Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C4 | C5 | 121.3° | 119.6° |
| C4 | N1 | C6 | 116.9° | 119.8° |
| N1 | C4 | C8 | 117.7° | 121.0° |
| N2 | C5 | C4 | 121.7° | 119.5° |
| C5 | N2 | C7 | 116.6° | 119.7° |
| N2 | C5 | C15 | 120.1° | 120.9° |
| C5 | C4 | C8 | 121.0° | 119.4° |
| C4 | C5 | C15 | 118.2° | 119.5° |
| N1 | C6 | C7 | 121.7° | 120.6° |
| N1 | C6 | C20 | 116.1° | 119.7° |
| N2 | C7 | C6 | 121.7° | 120.8° |
| N2 | C7 | C21 | 118.2° | 119.6° |
| C7 | C6 | C20 | 122.2° | 119.7° |
| C6 | C7 | C21 | 120.1° | 119.6° |
| C4 | C8 | C11 | 120.1° | 119.6° |
| C4 | C8 | H25 | 119.9° | 120.2° |
| N9 | C3 | N10 | 122.2° | 120.0° |
| C3 | N9 | C11 | 126.2° | 120.0° |
| N9 | C3 | O12 | 118.2° | 120.0° |
| C3 | N9 | H26 | 116.9° | 120.0° |
| N10 | C3 | O12 | 119.6° | 120.0° |
| C3 | N10 | C13 | 122.3° | 120.0° |
| C3 | N10 | H27 | 118.8° | 120.0° |
| C8 | C11 | N9 | 118.5° | 119.6° |
| C8 | C11 | C16 | 117.2° | 120.7° |
| C11 | C8 | H25 | 119.9° | 120.2° |
| N9 | C11 | C16 | 124.2° | 119.7° |
| C11 | N9 | H26 | 116.9° | 120.0° |
| N10 | C13 | C14 | 121.4° | 120.1° |
| N10 | C13 | C22 | 121.2° | 120.0° |
| C13 | N10 | H27 | 118.9° | 120.0° |
| C13 | C14 | C17 | 121.1° | 119.8° |
| C14 | C13 | C22 | 117.3° | 119.9° |
| C13 | C14 | H28 | 119.4° | 120.1° |
| C5 | C15 | C16 | 119.5° | 119.9° |
| C5 | C15 | H29 | 120.2° | 120.0° |
| C11 | C16 | C15 | 123.9° | 120.9° |
| C11 | C16 | H30 | 118.0° | 119.6° |
| C16 | C15 | H29 | 120.3° | 120.1° |
| C15 | C16 | H30 | 118.0° | 119.5° |
| C14 | C17 | O18 | 116.0° | 120.0° |
| C14 | C17 | C23 | 120.1° | 120.0° |
| C17 | C14 | H28 | 119.5° | 120.1° |
| O18 | C17 | C23 | 123.9° | 120.0° |
| C17 | O18 | C24 | 120.9° | 117.0° |
| C6 | C20 | H33 | 109.5° | 109.4° |
| C6 | C20 | H34 | 109.5° | 109.5° |
| C6 | C20 | H32 | 109.5° | 109.5° |
| C7 | C21 | H36 | 109.5° | 109.4° |
| C7 | C21 | H35 | 109.5° | 109.5° |
| C7 | C21 | H37 | 109.5° | 109.5° |
| C13 | C22 | C19 | 120.9° | 120.0° |
| C13 | C22 | H38 | 119.6° | 120.0° |
| C22 | C19 | C23 | 122.4° | 120.1° |
| C22 | C19 | H31 | 118.8° | 119.9° |
| C19 | C22 | H38 | 119.6° | 120.0° |
| C17 | C23 | C19 | 118.2° | 120.1° |
| C17 | C23 | H39 | 120.9° | 120.0° |
| C23 | C19 | H31 | 118.8° | 119.9° |
| C19 | C23 | H39 | 120.9° | 119.9° |
| O18 | C24 | H40 | 109.5° | 109.5° |
| O18 | C24 | H42 | 109.5° | 109.5° |
| O18 | C24 | H41 | 109.5° | 109.5° |
| H33 | C20 | H34 | 109.4° | 109.5° |
| H33 | C20 | H32 | 109.5° | 109.5° |
| H34 | C20 | H32 | 109.5° | 109.5° |
| H36 | C21 | H35 | 109.5° | 109.4° |
| H36 | C21 | H37 | 109.5° | 109.5° |
| H35 | C21 | H37 | 109.5° | 109.5° |
| H40 | C24 | H42 | 109.5° | 109.5° |
| H40 | C24 | H41 | 109.4° | 109.5° |
| H42 | C24 | H41 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | C5 | N2 | 0.8° | 0.0° |
| N1 | C4 | C5 | C8 | 178.5° | 179.9° |
| C4 | N1 | C6 | C7 | 0.2° | 0.1° |
| N1 | C4 | C8 | C11 | 178.2° | 179.9° |
| N1 | C4 | C5 | C15 | 177.5° | 179.9° |
| C4 | N1 | C6 | C20 | 179.9° | 180.0° |
| N1 | C4 | C8 | H25 | 1.8° | 0.1° |
| N2 | C5 | C4 | C15 | 178.3° | 179.9° |
| C5 | N2 | C7 | C6 | 1.0° | 0.0° |
| N2 | C5 | C4 | C8 | 179.3° | 179.9° |
| N2 | C5 | C15 | C16 | 179.4° | 179.9° |
| C5 | N2 | C7 | C21 | 179.5° | 179.9° |
| N2 | C5 | C15 | H29 | 0.6° | 0.0° |
| C5 | C4 | N1 | C6 | 1.0° | 0.1° |
| C4 | C5 | N2 | C7 | 0.2° | 0.0° |
| C5 | C4 | C8 | C11 | 0.3° | 0.0° |
| C4 | C5 | C15 | C16 | 1.1° | 0.0° |
| C5 | C4 | C8 | H25 | 179.7° | 180.0° |
| C4 | C5 | C15 | H29 | 178.9° | 180.0° |
| N1 | C6 | C7 | N2 | 0.9° | 0.1° |
| N1 | C6 | C7 | C20 | 180.0° | 179.9° |
| C6 | N1 | C4 | C8 | 179.5° | 180.0° |
| N1 | C6 | C7 | C21 | 179.4° | 180.0° |
| N1 | C6 | C20 | H33 | 0.0° | 90.1° |
| N1 | C6 | C20 | H34 | 120.0° | 150.0° |
| N1 | C6 | C20 | H32 | 120.0° | 29.9° |
| N2 | C7 | C6 | C21 | 178.5° | 179.9° |
| C7 | N2 | C5 | C15 | 178.5° | 180.0° |
| N2 | C7 | C6 | C20 | 179.0° | 180.0° |
| N2 | C7 | C21 | H36 | 0.0° | 90.0° |
| N2 | C7 | C21 | H35 | 120.0° | 150.1° |
| N2 | C7 | C21 | H37 | 120.0° | 30.0° |
| C7 | C6 | C20 | H33 | 180.0° | 90.0° |
| C7 | C6 | C20 | H34 | 60.0° | 29.9° |
| C7 | C6 | C20 | H32 | 59.9° | 149.9° |
| C6 | C7 | C21 | H36 | 178.5° | 90.0° |
| C6 | C7 | C21 | H35 | 58.5° | 29.9° |
| C6 | C7 | C21 | H37 | 61.5° | 149.9° |
| C4 | C8 | C11 | H25 | 180.0° | 180.0° |
| C4 | C8 | C11 | N9 | 179.9° | 180.0° |
| C8 | C4 | C5 | C15 | 1.0° | 0.0° |
| C4 | C8 | C11 | C16 | 0.3° | 0.0° |
| N9 | C3 | N10 | O12 | 179.0° | 180.0° |
| C3 | N9 | C11 | C8 | 135.9° | 146.4° |
| C3 | N9 | C11 | H26 | 180.0° | 179.9° |
| N9 | C3 | N10 | C13 | 167.8° | 175.3° |
| C3 | N9 | C11 | C16 | 43.7° | 33.6° |
| N9 | C3 | N10 | H27 | 12.2° | 4.6° |
| N10 | C3 | N9 | C11 | 159.1° | 174.8° |
| C3 | N10 | C13 | H27 | 180.0° | 180.0° |
| C3 | N10 | C13 | C14 | 122.6° | 144.5° |
| C3 | N10 | C13 | C22 | 56.2° | 35.7° |
| N10 | C3 | N9 | H26 | 20.9° | 5.1° |
| C8 | C11 | N9 | C16 | 179.6° | 180.0° |
| C8 | C11 | C16 | C15 | 0.2° | 0.0° |
| C8 | C11 | N9 | H26 | 44.2° | 33.7° |
| C8 | C11 | C16 | H30 | 179.8° | 180.0° |
| C11 | N9 | C3 | O12 | 21.9° | 5.2° |
| N9 | C11 | C16 | C15 | 179.8° | 180.0° |
| N9 | C11 | C8 | H25 | 0.1° | 0.0° |
| N9 | C11 | C16 | H30 | 0.2° | 0.1° |
| O12 | C3 | N10 | C13 | 13.1° | 4.7° |
| O12 | C3 | N9 | H26 | 158.1° | 174.9° |
| O12 | C3 | N10 | H27 | 166.9° | 175.3° |
| N10 | C13 | C14 | C22 | 178.9° | 179.7° |
| N10 | C13 | C14 | C17 | 179.7° | 180.0° |
| N10 | C13 | C22 | C19 | 179.6° | 179.9° |
| N10 | C13 | C14 | H28 | 0.3° | 0.1° |
| N10 | C13 | C22 | H38 | 0.4° | 0.1° |
| C13 | C14 | C17 | H28 | 180.0° | 180.0° |
| C13 | C14 | C17 | O18 | 179.7° | 180.0° |
| C14 | C13 | C22 | C19 | 0.7° | 0.2° |
| C13 | C14 | C17 | C23 | 0.4° | 0.0° |
| C14 | C13 | N10 | H27 | 57.3° | 35.4° |
| C14 | C13 | C22 | H38 | 179.3° | 179.7° |
| C5 | C15 | C16 | C11 | 0.5° | 0.0° |
| C5 | C15 | C16 | H29 | 180.0° | 180.0° |
| C5 | C15 | C16 | H30 | 179.5° | 180.0° |
| C11 | C16 | C15 | H30 | 180.0° | 180.0° |
| C16 | C11 | C8 | H25 | 179.7° | 180.0° |
| C16 | C11 | N9 | H26 | 136.3° | 146.4° |
| C11 | C16 | C15 | H29 | 179.5° | 180.0° |
| C14 | C17 | O18 | C23 | 179.9° | 180.0° |
| C17 | C14 | C13 | C22 | 0.8° | 0.2° |
| C14 | C17 | C23 | C19 | 0.2° | 0.2° |
| C14 | C17 | O18 | C24 | 171.3° | 180.0° |
| C14 | C17 | C23 | H39 | 179.9° | 180.0° |
| O18 | C17 | C23 | C19 | 179.7° | 179.7° |
| O18 | C17 | C14 | H28 | 0.3° | 0.1° |
| O18 | C17 | C23 | H39 | 0.3° | 0.0° |
| C17 | O18 | C24 | H40 | 180.0° | 60.0° |
| C17 | O18 | C24 | H42 | 60.0° | 60.0° |
| C17 | O18 | C24 | H41 | 60.0° | 180.0° |
| C20 | C6 | C7 | C21 | 0.6° | 0.1° |
| C6 | C20 | H33 | H34 | 120.0° | 120.0° |
| C6 | C20 | H33 | H32 | 120.0° | 120.0° |
| C6 | C20 | H34 | H32 | 120.0° | 120.0° |
| C7 | C21 | H36 | H35 | 120.0° | 120.0° |
| C7 | C21 | H36 | H37 | 120.0° | 120.0° |
| C7 | C21 | H35 | H37 | 120.0° | 120.0° |
| C13 | C22 | C19 | H38 | 180.0° | 179.9° |
| C13 | C22 | C19 | C23 | 0.2° | 0.1° |
| C22 | C13 | N10 | H27 | 123.8° | 144.3° |
| C22 | C13 | C14 | H28 | 179.2° | 179.8° |
| C13 | C22 | C19 | H31 | 179.8° | 180.0° |
| C22 | C19 | C23 | C17 | 0.3° | 0.3° |
| C22 | C19 | C23 | H31 | 180.0° | 180.0° |
| C22 | C19 | C23 | H39 | 179.8° | 180.0° |
| C17 | C23 | C19 | H39 | 180.0° | 179.7° |
| C23 | C17 | O18 | C24 | 8.9° | 0.0° |
| C23 | C17 | C14 | H28 | 179.6° | 180.0° |
| C17 | C23 | C19 | H31 | 179.7° | 179.8° |
| C23 | C19 | C22 | H38 | 179.9° | 179.9° |
| O18 | C24 | H40 | H42 | 120.0° | 120.1° |
| O18 | C24 | H40 | H41 | 120.0° | 120.0° |
| O18 | C24 | H42 | H41 | 120.0° | 120.0° |
| H29 | C15 | C16 | H30 | 0.5° | 0.0° |
| H31 | C19 | C22 | H38 | 0.1° | 0.1° |
| H31 | C19 | C23 | H39 | 0.2° | 0.0° |
| H33 | C20 | H34 | H32 | 120.0° | 120.1° |
| H36 | C21 | H35 | H37 | 120.0° | 120.0° |
| H40 | C24 | H42 | H41 | 119.9° | 120.0° |
