XUK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.25Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.41Å | Aromatic |
| C4 | BR6 | sing | 1.89Å | 1.96Å | |
| C2 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| N11 | C9 | sing | 1.40Å | 1.45Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 106.2° | 108.1° |
| C2 | N1 | C5 | 103.8° | 109.1° |
| N1 | C2 | C7 | 132.5° | 132.2° |
| C2 | N3 | C4 | 119.3° | 107.0° |
| N3 | C2 | C7 | 121.3° | 119.7° |
| C2 | N3 | C10 | 120.4° | 120.5° |
| N3 | C4 | C5 | 100.2° | 107.2° |
| N3 | C4 | BR6 | 131.0° | 126.4° |
| C4 | N3 | C10 | 120.2° | 132.5° |
| C4 | C5 | N1 | 110.3° | 108.6° |
| C5 | C4 | BR6 | 128.8° | 126.4° |
| C4 | C5 | H5 | 124.9° | 125.7° |
| N1 | C5 | H5 | 124.8° | 125.7° |
| C2 | C7 | C8 | 118.3° | 119.5° |
| C2 | C7 | H7 | 120.9° | 120.3° |
| C7 | C8 | C9 | 120.3° | 119.7° |
| C8 | C7 | H7 | 120.9° | 120.3° |
| C7 | C8 | H8 | 119.9° | 120.2° |
| C8 | C9 | C10 | 120.7° | 120.2° |
| C8 | C9 | N11 | 119.6° | 119.9° |
| C9 | C8 | H8 | 119.9° | 120.2° |
| C9 | C10 | N3 | 119.0° | 120.5° |
| C10 | C9 | N11 | 119.7° | 119.9° |
| C9 | C10 | H10 | 120.5° | 119.8° |
| N3 | C10 | H10 | 120.5° | 119.8° |
| C9 | N11 | H112 | 109.5° | 120.0° |
| C9 | N11 | H111 | 109.5° | 120.0° |
| H112 | N11 | H111 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C7 | 179.6° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.3° |
| C2 | N1 | C5 | C4 | 0.1° | 0.0° |
| N1 | C2 | C7 | C8 | 179.8° | 180.0° |
| N1 | C2 | N3 | C10 | 179.6° | 180.0° |
| C2 | N1 | C5 | H5 | 179.9° | 180.0° |
| N1 | C2 | C7 | H7 | 0.2° | 0.0° |
| C2 | N3 | C4 | C10 | 179.2° | 179.7° |
| C2 | N3 | C4 | C5 | 0.5° | 0.3° |
| N3 | C2 | N1 | C5 | 0.2° | 0.2° |
| C2 | N3 | C4 | BR6 | 179.1° | 179.9° |
| N3 | C2 | C7 | C8 | 0.4° | 0.0° |
| C2 | N3 | C10 | C9 | 0.8° | 0.1° |
| N3 | C2 | C7 | H7 | 179.7° | 180.0° |
| C2 | N3 | C10 | H10 | 179.2° | 179.9° |
| N3 | C4 | C5 | BR6 | 179.6° | 179.8° |
| N3 | C4 | C5 | N1 | 0.3° | 0.2° |
| C4 | N3 | C2 | C7 | 180.0° | 179.7° |
| C4 | N3 | C10 | C9 | 180.0° | 179.6° |
| N3 | C4 | C5 | H5 | 179.6° | 179.8° |
| C4 | N3 | C10 | H10 | 0.1° | 0.5° |
| C4 | C5 | N1 | H5 | 180.0° | 180.0° |
| C5 | C4 | N3 | C10 | 179.7° | 179.9° |
| N1 | C5 | C4 | BR6 | 179.2° | 180.0° |
| C5 | N1 | C2 | C7 | 179.7° | 179.8° |
| BR6 | C4 | N3 | C10 | 0.1° | 0.2° |
| BR6 | C4 | C5 | H5 | 0.8° | 0.0° |
| C2 | C7 | C8 | H7 | 180.0° | 180.0° |
| C2 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C2 | N3 | C10 | 0.8° | 0.0° |
| C2 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | N11 | 179.7° | 180.0° |
| C8 | C9 | C10 | N11 | 179.7° | 179.9° |
| C8 | C9 | C10 | N3 | 0.4° | 0.1° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 179.9° |
| C8 | C9 | N11 | H112 | 180.0° | 0.1° |
| C8 | C9 | N11 | H111 | 60.0° | 180.0° |
| C9 | C10 | N3 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | N11 | H112 | 0.3° | 180.0° |
| C10 | C9 | N11 | H111 | 119.7° | 0.1° |
| N3 | C10 | C9 | N11 | 179.3° | 180.0° |
| N11 | C9 | C8 | H8 | 0.3° | 0.0° |
| N11 | C9 | C10 | H10 | 0.7° | 0.1° |
| C9 | N11 | H112 | H111 | 120.0° | 179.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
