JNE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C6 | sing | 1.47Å | 1.46Å | |
| N3 | C1 | sing | 1.39Å | 1.36Å | |
| C6 | C10 | sing | 1.51Å | 1.54Å | |
| N2 | C1 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | C5 | sing | 1.51Å | 1.53Å | |
| C12 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N3 | C1 | 125.3° | 119.9° |
| N3 | C6 | C10 | 112.3° | 109.4° |
| C6 | N3 | H6 | 105.4° | 120.0° |
| N3 | C6 | H8 | 108.8° | 109.4° |
| N3 | C6 | H9 | 108.8° | 109.5° |
| N3 | C1 | N2 | 116.0° | 119.7° |
| N3 | C1 | C4 | 124.6° | 119.7° |
| C1 | N3 | H6 | 105.4° | 120.0° |
| C6 | C10 | C12 | 122.0° | 120.0° |
| C6 | C10 | C11 | 118.7° | 120.0° |
| C10 | C6 | H8 | 108.8° | 109.4° |
| C10 | C6 | H9 | 108.7° | 109.5° |
| C1 | N2 | C5 | 123.2° | 121.6° |
| N2 | C1 | C4 | 119.4° | 120.6° |
| N2 | C5 | C9 | 119.2° | 119.6° |
| N2 | C5 | C8 | 119.2° | 120.8° |
| C9 | C5 | C8 | 121.6° | 119.6° |
| C5 | C9 | H12 | 109.5° | 109.5° |
| C5 | C9 | H13 | 109.5° | 109.5° |
| C5 | C9 | H14 | 109.4° | 109.5° |
| C10 | C12 | C14 | 120.4° | 120.0° |
| C12 | C10 | C11 | 119.3° | 120.0° |
| C10 | C12 | H2 | 119.8° | 120.0° |
| C12 | C14 | C15 | 120.0° | 120.0° |
| C14 | C12 | H2 | 119.8° | 120.0° |
| C12 | C14 | H4 | 120.0° | 120.0° |
| C1 | C4 | C7 | 118.8° | 119.1° |
| C1 | C4 | H7 | 120.6° | 120.4° |
| C10 | C11 | C13 | 120.4° | 120.0° |
| C10 | C11 | H1 | 119.8° | 120.0° |
| C5 | C8 | C7 | 119.0° | 119.3° |
| C5 | C8 | H11 | 120.5° | 120.4° |
| C14 | C15 | C13 | 119.7° | 120.0° |
| C15 | C14 | H4 | 120.0° | 120.0° |
| C14 | C15 | H5 | 120.1° | 120.0° |
| C11 | C13 | C15 | 120.2° | 119.9° |
| C13 | C11 | H1 | 119.8° | 120.0° |
| C11 | C13 | H3 | 119.9° | 120.0° |
| C15 | C13 | H3 | 119.9° | 120.0° |
| C13 | C15 | H5 | 120.2° | 119.9° |
| C4 | C7 | C8 | 120.2° | 118.5° |
| C7 | C4 | H7 | 120.6° | 120.5° |
| C4 | C7 | H10 | 119.9° | 120.7° |
| C8 | C7 | H10 | 119.9° | 120.8° |
| C7 | C8 | H11 | 120.5° | 120.3° |
| H8 | C6 | H9 | 109.4° | 109.6° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N3 | C1 | H6 | 122.1° | 180.0° |
| N3 | C6 | C10 | H8 | 120.4° | 119.9° |
| N3 | C6 | C10 | H9 | 120.4° | 120.0° |
| C6 | N3 | C1 | N2 | 176.7° | 179.7° |
| N3 | C6 | C10 | C12 | 29.3° | 90.0° |
| C6 | N3 | C1 | C4 | 4.0° | 0.0° |
| N3 | C6 | C10 | C11 | 152.7° | 89.4° |
| N3 | C6 | H8 | H9 | 118.7° | 120.0° |
| C1 | N3 | C6 | C10 | 82.3° | 180.0° |
| N3 | C1 | N2 | C4 | 179.3° | 179.7° |
| N3 | C1 | N2 | C5 | 177.1° | 179.7° |
| N3 | C1 | C4 | C7 | 178.7° | 179.7° |
| N3 | C1 | C4 | H7 | 1.3° | 0.3° |
| C1 | N3 | C6 | H8 | 38.1° | 60.0° |
| C1 | N3 | C6 | H9 | 157.2° | 60.1° |
| C6 | C10 | C12 | C11 | 178.0° | 179.4° |
| C6 | C10 | C12 | C14 | 178.2° | 180.0° |
| C6 | C10 | C11 | C13 | 179.5° | 179.5° |
| C6 | C10 | C11 | H1 | 0.4° | 0.3° |
| C6 | C10 | C12 | H2 | 1.8° | 0.0° |
| C10 | C6 | N3 | H6 | 39.8° | 0.0° |
| C10 | C6 | H8 | H9 | 118.7° | 120.0° |
| C1 | N2 | C5 | C9 | 179.1° | 180.0° |
| C1 | N2 | C5 | C8 | 0.6° | 0.0° |
| N2 | C1 | C4 | C7 | 0.6° | 0.0° |
| N2 | C1 | N3 | H6 | 61.1° | 0.3° |
| N2 | C1 | C4 | H7 | 179.4° | 180.0° |
| N2 | C5 | C9 | C8 | 179.6° | 180.0° |
| C5 | N2 | C1 | C4 | 2.2° | 0.0° |
| N2 | C5 | C8 | C7 | 2.7° | 0.0° |
| N2 | C5 | C8 | H11 | 177.3° | 180.0° |
| N2 | C5 | C9 | H12 | 0.0° | 90.0° |
| N2 | C5 | C9 | H13 | 120.0° | 150.0° |
| N2 | C5 | C9 | H14 | 120.0° | 30.0° |
| C9 | C5 | C8 | C7 | 177.6° | 180.0° |
| C9 | C5 | C8 | H11 | 2.3° | 0.1° |
| C5 | C9 | H12 | H13 | 120.0° | 120.0° |
| C5 | C9 | H12 | H14 | 120.0° | 120.0° |
| C5 | C9 | H13 | H14 | 120.0° | 120.0° |
| C10 | C12 | C14 | H2 | 180.0° | 180.0° |
| C10 | C12 | C14 | C15 | 0.2° | 0.8° |
| C12 | C10 | C11 | C13 | 1.5° | 0.1° |
| C12 | C10 | C11 | H1 | 178.5° | 179.7° |
| C10 | C12 | C14 | H4 | 179.8° | 180.0° |
| C12 | C10 | C6 | H8 | 149.8° | 29.9° |
| C12 | C10 | C6 | H9 | 91.1° | 150.0° |
| C14 | C12 | C10 | C11 | 0.2° | 0.6° |
| C12 | C14 | C15 | H4 | 180.0° | 179.2° |
| C12 | C14 | C15 | C13 | 1.4° | 0.5° |
| C12 | C14 | C15 | H5 | 178.6° | 179.5° |
| C1 | C4 | C7 | H7 | 180.0° | 180.0° |
| C1 | C4 | C7 | C8 | 2.7° | 0.0° |
| C4 | C1 | N3 | H6 | 118.1° | 180.0° |
| C1 | C4 | C7 | H10 | 177.3° | 180.0° |
| C10 | C11 | C13 | H1 | 180.0° | 179.8° |
| C10 | C11 | C13 | C15 | 2.7° | 0.2° |
| C11 | C10 | C12 | H2 | 179.8° | 179.5° |
| C10 | C11 | C13 | H3 | 177.2° | 179.7° |
| C11 | C10 | C6 | H8 | 32.2° | 150.6° |
| C11 | C10 | C6 | H9 | 86.9° | 30.6° |
| C5 | C8 | C7 | C4 | 4.3° | 0.0° |
| C5 | C8 | C7 | H11 | 180.0° | 179.9° |
| C5 | C8 | C7 | H10 | 175.7° | 180.0° |
| C8 | C5 | C9 | H12 | 179.6° | 90.0° |
| C8 | C5 | C9 | H13 | 60.4° | 30.0° |
| C8 | C5 | C9 | H14 | 59.7° | 150.0° |
| C14 | C15 | C13 | C11 | 2.7° | 0.0° |
| C14 | C15 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C12 | H2 | 179.8° | 179.2° |
| C14 | C15 | C13 | H3 | 177.3° | 180.0° |
| C11 | C13 | C15 | H3 | 180.0° | 180.0° |
| C11 | C13 | C15 | H5 | 177.3° | 180.0° |
| C15 | C13 | C11 | H1 | 177.2° | 180.0° |
| C13 | C15 | C14 | H4 | 178.6° | 179.7° |
| C4 | C7 | C8 | H10 | 180.0° | 180.0° |
| C4 | C7 | C8 | H11 | 175.7° | 180.0° |
| C8 | C7 | C4 | H7 | 177.3° | 180.0° |
| H1 | C11 | C13 | H3 | 2.8° | 0.0° |
| H2 | C12 | C14 | H4 | 0.2° | 0.0° |
| H3 | C13 | C15 | H5 | 2.7° | 0.0° |
| H4 | C14 | C15 | H5 | 1.4° | 0.2° |
| H6 | N3 | C6 | H8 | 160.2° | 119.9° |
| H6 | N3 | C6 | H9 | 80.6° | 120.0° |
| H7 | C4 | C7 | H10 | 2.7° | 0.1° |
| H10 | C7 | C8 | H11 | 4.3° | 0.0° |
| H12 | C9 | H13 | H14 | 120.0° | 120.0° |
