JCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C5 | sing | 1.47Å | 1.48Å | |
| N3 | C2 | sing | 1.40Å | 1.40Å | |
| N1 | C2 | doub | 1.30Å | 1.38Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C2 | N8 | sing | 1.38Å | 1.38Å | |
| N8 | C7 | sing | 1.40Å | 1.39Å | |
| N8 | C9 | sing | 1.45Å | 1.45Å | |
| C6 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C5 | 116.5° | 119.9° |
| C4 | N3 | C2 | 117.2° | 120.7° |
| N3 | C4 | H9 | 109.5° | 109.5° |
| N3 | C4 | H10 | 109.4° | 109.5° |
| N3 | C4 | H11 | 109.5° | 109.5° |
| C5 | N3 | C2 | 123.2° | 119.4° |
| N3 | C5 | C6 | 113.4° | 109.4° |
| N3 | C5 | H6 | 108.5° | 109.5° |
| N3 | C5 | H7 | 108.5° | 109.5° |
| N3 | C2 | N1 | 119.7° | 123.0° |
| N3 | C2 | N8 | 119.9° | 114.4° |
| N1 | C2 | N8 | 120.5° | 122.7° |
| C2 | N1 | H13 | 112.0° | 120.0° |
| C5 | C6 | C7 | 118.9° | 116.3° |
| C5 | C6 | C14 | 124.6° | 124.6° |
| C6 | C5 | H6 | 108.5° | 109.4° |
| C6 | C5 | H7 | 108.5° | 109.5° |
| C2 | N8 | C7 | 118.8° | 118.5° |
| C2 | N8 | C9 | 130.5° | 132.2° |
| C7 | N8 | C9 | 110.7° | 109.3° |
| N8 | C7 | C6 | 125.5° | 125.0° |
| N8 | C7 | C11 | 110.3° | 113.0° |
| N8 | C9 | C10 | 104.7° | 105.3° |
| N8 | C9 | H8 | 110.6° | 110.4° |
| N8 | C9 | H12 | 110.6° | 110.2° |
| C7 | C6 | C14 | 116.5° | 119.0° |
| C6 | C7 | C11 | 124.2° | 122.0° |
| C6 | C14 | C13 | 120.5° | 119.3° |
| C6 | C14 | H3 | 119.8° | 120.3° |
| C7 | C11 | C10 | 110.7° | 107.6° |
| C7 | C11 | C12 | 119.2° | 118.6° |
| C9 | C10 | C11 | 103.6° | 104.8° |
| C9 | C10 | H5 | 110.9° | 110.3° |
| C10 | C9 | H8 | 110.6° | 110.3° |
| C9 | C10 | H4 | 110.9° | 110.5° |
| C10 | C9 | H12 | 110.7° | 110.3° |
| C14 | C13 | C12 | 121.3° | 121.2° |
| C14 | C13 | H1 | 119.4° | 119.4° |
| C13 | C14 | H3 | 119.8° | 120.4° |
| C10 | C11 | C12 | 130.1° | 133.8° |
| C11 | C10 | H5 | 110.9° | 110.4° |
| C11 | C10 | H4 | 110.9° | 110.3° |
| C11 | C12 | C13 | 118.3° | 119.8° |
| C11 | C12 | H2 | 120.8° | 120.1° |
| C12 | C13 | H1 | 119.3° | 119.4° |
| C13 | C12 | H2 | 120.9° | 120.1° |
| H5 | C10 | H4 | 109.5° | 110.3° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C9 | H12 | 109.5° | 110.2° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H9 | C4 | H11 | 109.5° | 109.4° |
| H10 | C4 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N3 | C5 | C2 | 159.6° | 178.9° |
| C4 | N3 | C2 | N1 | 27.2° | 44.1° |
| C4 | N3 | C5 | C6 | 153.3° | 134.2° |
| C4 | N3 | C2 | N8 | 151.8° | 134.5° |
| C4 | N3 | C5 | H6 | 32.7° | 105.8° |
| C4 | N3 | C5 | H7 | 86.1° | 14.2° |
| N3 | C4 | H9 | H10 | 120.0° | 120.0° |
| N3 | C4 | H9 | H11 | 120.0° | 119.9° |
| N3 | C4 | H10 | H11 | 120.0° | 120.0° |
| C5 | N3 | C2 | N1 | 173.3° | 134.8° |
| N3 | C5 | C6 | H6 | 120.6° | 120.0° |
| N3 | C5 | C6 | H7 | 120.6° | 120.0° |
| C5 | N3 | C2 | N8 | 7.6° | 46.6° |
| N3 | C5 | C6 | C7 | 2.4° | 23.0° |
| N3 | C5 | C6 | C14 | 177.8° | 156.9° |
| N3 | C5 | H6 | H7 | 118.2° | 120.1° |
| C5 | N3 | C4 | H9 | 180.0° | 89.9° |
| C5 | N3 | C4 | H10 | 60.0° | 150.0° |
| C5 | N3 | C4 | H11 | 60.0° | 30.0° |
| N3 | C2 | N1 | N8 | 179.0° | 178.6° |
| C2 | N3 | C5 | C6 | 6.3° | 46.9° |
| N3 | C2 | N8 | C7 | 4.7° | 20.4° |
| N3 | C2 | N8 | C9 | 175.9° | 159.9° |
| C2 | N3 | C5 | H6 | 126.9° | 73.1° |
| C2 | N3 | C5 | H7 | 114.3° | 166.9° |
| C2 | N3 | C4 | H9 | 19.2° | 91.2° |
| C2 | N3 | C4 | H10 | 139.2° | 28.9° |
| C2 | N3 | C4 | H11 | 100.9° | 148.9° |
| N3 | C2 | N1 | H13 | 179.0° | 178.6° |
| N1 | C2 | N8 | C7 | 176.3° | 160.9° |
| N1 | C2 | N8 | C9 | 3.2° | 18.8° |
| C5 | C6 | C7 | N8 | 0.1° | 1.5° |
| C5 | C6 | C7 | C14 | 179.8° | 179.9° |
| C5 | C6 | C7 | C11 | 179.7° | 178.5° |
| C5 | C6 | C14 | C13 | 179.5° | 179.1° |
| C5 | C6 | C14 | H3 | 0.5° | 0.8° |
| C6 | C5 | H6 | H7 | 118.2° | 120.0° |
| C2 | N8 | C7 | C9 | 179.6° | 179.8° |
| C2 | N8 | C7 | C6 | 0.9° | 0.8° |
| C2 | N8 | C7 | C11 | 178.8° | 179.2° |
| C2 | N8 | C9 | C10 | 178.6° | 179.6° |
| C2 | N8 | C9 | H8 | 59.3° | 60.6° |
| N8 | C2 | N1 | H13 | 0.0° | 0.0° |
| C2 | N8 | C9 | H12 | 62.2° | 61.4° |
| N8 | C7 | C6 | C11 | 179.6° | 180.0° |
| N8 | C7 | C6 | C14 | 179.7° | 178.3° |
| C7 | N8 | C9 | C10 | 0.9° | 0.7° |
| N8 | C7 | C11 | C10 | 0.3° | 1.0° |
| N8 | C7 | C11 | C12 | 179.3° | 178.8° |
| C7 | N8 | C9 | H8 | 120.2° | 119.7° |
| C7 | N8 | C9 | H12 | 118.3° | 118.3° |
| C9 | N8 | C7 | C6 | 179.5° | 178.9° |
| C9 | N8 | C7 | C11 | 0.8° | 1.1° |
| N8 | C9 | C10 | H8 | 119.2° | 119.1° |
| N8 | C9 | C10 | H12 | 119.2° | 118.9° |
| N8 | C9 | C10 | C11 | 0.7° | 0.1° |
| N8 | C9 | C10 | H5 | 118.3° | 118.8° |
| N8 | C9 | H8 | H12 | 122.2° | 122.0° |
| N8 | C9 | C10 | H4 | 119.7° | 119.0° |
| C7 | C6 | C14 | C13 | 0.3° | 1.0° |
| C6 | C7 | C11 | C10 | 180.0° | 179.0° |
| C6 | C7 | C11 | C12 | 0.3° | 1.2° |
| C7 | C6 | C14 | H3 | 179.7° | 179.1° |
| C7 | C6 | C5 | H6 | 122.9° | 97.0° |
| C7 | C6 | C5 | H7 | 118.2° | 143.0° |
| C14 | C6 | C7 | C11 | 0.1° | 1.6° |
| C6 | C14 | C13 | H3 | 180.0° | 179.9° |
| C6 | C14 | C13 | C12 | 0.2° | 0.1° |
| C6 | C14 | C13 | H1 | 179.8° | 179.7° |
| C14 | C6 | C5 | H6 | 57.2° | 83.1° |
| C14 | C6 | C5 | H7 | 61.6° | 36.9° |
| C7 | C11 | C10 | C9 | 0.3° | 0.5° |
| C7 | C11 | C10 | C12 | 179.6° | 179.7° |
| C7 | C11 | C12 | C13 | 0.5° | 0.2° |
| C7 | C11 | C12 | H2 | 179.5° | 179.8° |
| C7 | C11 | C10 | H5 | 118.8° | 119.3° |
| C7 | C11 | C10 | H4 | 119.3° | 118.4° |
| C9 | C10 | C11 | H5 | 119.0° | 118.8° |
| C9 | C10 | C11 | H4 | 119.0° | 118.9° |
| C9 | C10 | C11 | C12 | 179.9° | 179.2° |
| C9 | C10 | H5 | H4 | 122.7° | 122.3° |
| C10 | C9 | H8 | H12 | 122.2° | 122.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.4° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | H2 | 179.8° | 179.6° |
| C10 | C11 | C12 | C13 | 180.0° | 179.9° |
| C10 | C11 | C12 | H2 | 0.0° | 0.1° |
| C11 | C10 | H5 | H4 | 122.7° | 122.2° |
| C11 | C10 | C9 | H8 | 119.9° | 119.2° |
| C11 | C10 | C9 | H12 | 118.5° | 118.8° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C11 | C12 | C13 | H1 | 179.7° | 179.9° |
| C12 | C11 | C10 | H5 | 60.8° | 60.4° |
| C12 | C11 | C10 | H4 | 61.1° | 61.8° |
| C12 | C13 | C14 | H3 | 179.8° | 180.0° |
| H1 | C13 | C12 | H2 | 0.2° | 0.2° |
| H1 | C13 | C14 | H3 | 0.1° | 0.2° |
| H5 | C10 | C9 | H8 | 0.9° | 0.3° |
| H5 | C10 | C9 | H12 | 122.4° | 122.3° |
| H8 | C9 | C10 | H4 | 121.0° | 121.9° |
| H9 | C4 | H10 | H11 | 120.0° | 120.0° |
| H4 | C10 | C9 | H12 | 0.5° | 0.1° |
