YBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C3 | sing | 1.35Å | 1.37Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.46Å | |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.45Å | |
| C1 | N3 | doub | 1.30Å | 1.32Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N2 | doub | 1.32Å | 1.30Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.30Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.0° | 120.2° |
| C6 | C5 | C4 | 120.5° | 119.8° |
| C6 | C5 | H2 | 119.7° | 120.1° |
| C5 | C6 | H3 | 120.0° | 119.9° |
| C6 | C7 | C8 | 119.8° | 120.3° |
| C7 | C6 | H3 | 120.0° | 119.9° |
| C6 | C7 | H4 | 120.1° | 119.9° |
| C5 | C4 | C3 | 120.3° | 120.1° |
| C5 | C4 | C9 | 119.3° | 119.7° |
| C4 | C5 | H2 | 119.7° | 120.1° |
| C7 | C8 | C9 | 121.2° | 120.1° |
| C8 | C7 | H4 | 120.1° | 119.8° |
| C7 | C8 | H5 | 119.4° | 119.9° |
| C3 | O1 | C2 | 102.9° | 106.4° |
| O1 | C3 | C4 | 118.5° | 126.3° |
| O1 | C3 | N2 | 111.8° | 107.5° |
| O1 | C2 | C1 | 121.1° | 126.3° |
| O1 | C2 | N1 | 111.9° | 107.5° |
| C3 | C4 | C9 | 120.5° | 120.1° |
| C4 | C3 | N2 | 129.7° | 126.3° |
| C4 | C9 | C8 | 119.2° | 119.8° |
| C4 | C9 | H6 | 120.4° | 120.1° |
| C2 | C1 | N3 | 124.4° | 120.0° |
| C1 | C2 | N1 | 127.0° | 126.2° |
| C2 | C1 | H1 | 117.8° | 120.0° |
| N3 | C1 | H1 | 117.8° | 120.0° |
| C1 | N3 | H7 | 112.0° | 120.0° |
| C9 | C8 | H5 | 119.4° | 120.0° |
| C8 | C9 | H6 | 120.4° | 120.1° |
| C3 | N2 | N1 | 106.5° | 109.4° |
| C2 | N1 | N2 | 106.8° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.6° | 0.0° |
| C6 | C5 | C4 | C3 | 179.5° | 180.0° |
| C6 | C5 | C4 | C9 | 1.2° | 0.2° |
| C5 | C6 | C7 | H4 | 178.4° | 180.0° |
| C7 | C6 | C5 | C4 | 1.4° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.7° | 0.3° |
| C7 | C6 | C5 | H2 | 178.6° | 180.0° |
| C6 | C7 | C8 | H5 | 178.3° | 179.9° |
| C5 | C4 | C3 | O1 | 21.3° | 0.5° |
| C5 | C4 | C3 | C9 | 179.2° | 179.8° |
| C5 | C4 | C9 | C8 | 1.3° | 0.5° |
| C5 | C4 | C3 | N2 | 156.3° | 179.7° |
| C4 | C5 | C6 | H3 | 178.6° | 180.0° |
| C5 | C4 | C9 | H6 | 178.7° | 179.8° |
| C7 | C8 | C9 | C4 | 1.5° | 0.6° |
| C7 | C8 | C9 | H5 | 180.0° | 179.8° |
| C8 | C7 | C6 | H3 | 178.4° | 179.9° |
| C7 | C8 | C9 | H6 | 178.5° | 179.7° |
| O1 | C3 | C4 | N2 | 177.7° | 179.7° |
| O1 | C3 | C4 | C9 | 159.4° | 179.7° |
| C3 | O1 | C2 | C1 | 178.0° | 179.9° |
| C3 | O1 | C2 | N1 | 1.0° | 0.4° |
| O1 | C3 | N2 | N1 | 1.8° | 0.3° |
| C2 | O1 | C3 | C4 | 179.8° | 179.8° |
| O1 | C2 | C1 | N1 | 178.9° | 179.7° |
| O1 | C2 | C1 | N3 | 179.9° | 179.7° |
| C2 | O1 | C3 | N2 | 1.8° | 0.4° |
| O1 | C2 | N1 | N2 | 0.0° | 0.3° |
| O1 | C2 | C1 | H1 | 0.1° | 0.6° |
| C3 | C4 | C9 | C8 | 179.5° | 179.7° |
| C4 | C3 | N2 | N1 | 179.6° | 180.0° |
| C3 | C4 | C5 | H2 | 0.5° | 0.0° |
| C3 | C4 | C9 | H6 | 0.5° | 0.0° |
| C4 | C9 | C8 | H6 | 180.0° | 179.7° |
| C9 | C4 | C3 | N2 | 22.9° | 0.0° |
| C9 | C4 | C5 | H2 | 178.8° | 179.8° |
| C4 | C9 | C8 | H5 | 178.5° | 179.7° |
| C2 | C1 | N3 | H1 | 180.0° | 179.7° |
| C1 | C2 | N1 | N2 | 178.9° | 180.0° |
| C2 | C1 | N3 | H7 | 180.0° | 180.0° |
| N3 | C1 | C2 | N1 | 1.2° | 0.0° |
| C9 | C8 | C7 | H4 | 178.3° | 179.7° |
| C3 | N2 | N1 | C2 | 1.1° | 0.0° |
| N1 | C2 | C1 | H1 | 178.8° | 179.7° |
| H1 | C1 | N3 | H7 | 0.0° | 0.3° |
| H2 | C5 | C6 | H3 | 1.4° | 0.0° |
| H3 | C6 | C7 | H4 | 1.7° | 0.0° |
| H4 | C7 | C8 | H5 | 1.7° | 0.1° |
| H5 | C8 | C9 | H6 | 1.6° | 0.0° |
