UJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C9 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.48Å | |
| O1 | C10 | doub | 1.22Å | 1.21Å | |
| C10 | O2 | sing | 1.35Å | 1.21Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 121.1° | 120.1° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C4 | C3 | H8 | 119.4° | 119.9° |
| C3 | C2 | C1 | 119.5° | 120.1° |
| C3 | C2 | C7 | 118.5° | 119.9° |
| C2 | C3 | H8 | 119.5° | 119.9° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C5 | C4 | H1 | 120.2° | 119.9° |
| C4 | C5 | H2 | 119.9° | 119.9° |
| C1 | C2 | C7 | 122.0° | 120.1° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.4° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C7 | C6 | 120.1° | 119.9° |
| C2 | C7 | N1 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C6 | C7 | N1 | 119.6° | 120.0° |
| C7 | C6 | H3 | 119.9° | 120.1° |
| C7 | N1 | C8 | 128.9° | 126.6° |
| C7 | N1 | N3 | 120.9° | 126.6° |
| C8 | N1 | N3 | 110.0° | 106.8° |
| N1 | C8 | C9 | 105.2° | 106.8° |
| N1 | C8 | H4 | 127.4° | 126.6° |
| N1 | N3 | N2 | 107.4° | 108.4° |
| C8 | C9 | N2 | 108.0° | 108.4° |
| C8 | C9 | C10 | 131.0° | 125.8° |
| C9 | C8 | H4 | 127.4° | 126.6° |
| N3 | N2 | C9 | 109.2° | 109.6° |
| N2 | C9 | C10 | 121.0° | 125.8° |
| C9 | C10 | O1 | 117.7° | 120.0° |
| C9 | C10 | O2 | 117.4° | 120.0° |
| O1 | C10 | O2 | 124.9° | 120.0° |
| C10 | O2 | H9 | 109.5° | 117.0° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H8 | 180.0° | 179.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.9° | 179.8° |
| C4 | C3 | C2 | C7 | 0.6° | 0.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H2 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C3 | C2 | C1 | C7 | 179.5° | 179.8° |
| C3 | C2 | C7 | C6 | 1.4° | 0.2° |
| C3 | C2 | C7 | N1 | 179.4° | 179.8° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | H5 | 90.2° | 95.2° |
| C3 | C2 | C1 | H6 | 149.8° | 24.9° |
| C3 | C2 | C1 | H7 | 29.8° | 144.9° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.0° |
| C4 | C5 | C6 | H3 | 178.8° | 180.0° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C7 | C6 | 179.0° | 180.0° |
| C1 | C2 | C7 | N1 | 1.1° | 0.1° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 0.1° | 0.2° |
| C2 | C7 | C6 | C5 | 1.7° | 0.0° |
| C2 | C7 | C6 | N1 | 177.9° | 179.9° |
| C2 | C7 | N1 | C8 | 122.7° | 132.8° |
| C2 | C7 | N1 | N3 | 61.8° | 47.5° |
| C2 | C7 | C6 | H3 | 178.3° | 180.0° |
| C7 | C2 | C1 | H5 | 90.2° | 84.6° |
| C7 | C2 | C1 | H6 | 29.7° | 155.3° |
| C7 | C2 | C1 | H7 | 149.7° | 35.3° |
| C7 | C2 | C3 | H8 | 179.4° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 179.7° | 179.9° |
| C6 | C5 | C4 | H1 | 179.7° | 179.9° |
| C6 | C7 | N1 | C8 | 55.2° | 47.1° |
| C6 | C7 | N1 | N3 | 120.2° | 132.5° |
| C7 | C6 | C5 | H2 | 178.8° | 180.0° |
| C7 | N1 | C8 | N3 | 175.8° | 179.7° |
| C7 | N1 | C8 | C9 | 178.3° | 179.7° |
| C7 | N1 | N3 | N2 | 178.6° | 179.7° |
| N1 | C7 | C6 | H3 | 0.3° | 0.0° |
| C7 | N1 | C8 | H4 | 1.6° | 0.2° |
| N1 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | N1 | N3 | N2 | 2.4° | 0.0° |
| N1 | C8 | C9 | N2 | 1.7° | 0.0° |
| N1 | C8 | C9 | C10 | 179.0° | 180.0° |
| N3 | N1 | C8 | C9 | 2.5° | 0.0° |
| N1 | N3 | N2 | C9 | 1.2° | 0.0° |
| N3 | N1 | C8 | H4 | 177.5° | 179.9° |
| C8 | C9 | N2 | N3 | 0.3° | 0.0° |
| C8 | C9 | N2 | C10 | 179.3° | 180.0° |
| C8 | C9 | C10 | O1 | 1.7° | 0.0° |
| C8 | C9 | C10 | O2 | 178.1° | 180.0° |
| N3 | N2 | C9 | C10 | 179.6° | 180.0° |
| N2 | C9 | C10 | O1 | 177.5° | 180.0° |
| N2 | C9 | C10 | O2 | 2.7° | 0.0° |
| N2 | C9 | C8 | H4 | 178.3° | 180.0° |
| C9 | C10 | O1 | O2 | 179.8° | 179.9° |
| C10 | C9 | C8 | H4 | 1.0° | 0.0° |
| C9 | C10 | O2 | H9 | 179.8° | 180.0° |
| O1 | C10 | O2 | H9 | 0.0° | 0.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.1° |
| H1 | C4 | C3 | H8 | 0.0° | 0.3° |
| H2 | C5 | C6 | H3 | 1.2° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
