XGF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | BR7 | sing | 1.89Å | 1.89Å | |
| C6 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.37Å | Aromatic |
| O11 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 128.5° | 124.9° |
| N1 | C2 | O11 | 116.4° | 125.0° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C2 | N1 | H1B | 109.5° | 120.1° |
| C2 | N3 | C4 | 103.9° | 108.7° |
| N3 | C2 | O11 | 115.1° | 110.1° |
| N3 | C4 | C5 | 131.3° | 133.7° |
| N3 | C4 | C10 | 108.9° | 106.6° |
| C4 | C5 | C6 | 117.1° | 119.8° |
| C5 | C4 | C10 | 119.8° | 119.7° |
| C4 | C5 | H5 | 121.5° | 120.1° |
| C5 | C6 | BR7 | 118.4° | 119.8° |
| C5 | C6 | C8 | 122.9° | 120.4° |
| C6 | C5 | H5 | 121.5° | 120.2° |
| BR7 | C6 | C8 | 118.6° | 119.8° |
| C6 | C8 | C9 | 119.6° | 120.5° |
| C6 | C8 | H8 | 120.2° | 119.8° |
| C8 | C9 | C10 | 117.5° | 119.9° |
| C9 | C8 | H8 | 120.2° | 119.8° |
| C8 | C9 | H9 | 121.3° | 120.1° |
| C9 | C10 | O11 | 128.7° | 133.8° |
| C9 | C10 | C4 | 123.2° | 119.8° |
| C10 | C9 | H9 | 121.3° | 120.0° |
| C10 | O11 | C2 | 103.9° | 108.2° |
| O11 | C10 | C4 | 108.2° | 106.4° |
| H1A | N1 | H1B | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | O11 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 179.8° | 180.0° |
| N1 | C2 | O11 | C10 | 179.8° | 180.0° |
| C2 | N1 | H1A | H1B | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 178.4° | 180.0° |
| N3 | C2 | O11 | C10 | 0.0° | 0.0° |
| C2 | N3 | C4 | C10 | 0.0° | 0.0° |
| N3 | C2 | N1 | H1A | 0.0° | 0.0° |
| N3 | C2 | N1 | H1B | 120.0° | 180.0° |
| N3 | C4 | C5 | C10 | 178.3° | 179.9° |
| N3 | C4 | C5 | C6 | 178.2° | 180.0° |
| N3 | C4 | C10 | C9 | 178.7° | 179.8° |
| N3 | C4 | C10 | O11 | 0.0° | 0.0° |
| C4 | N3 | C2 | O11 | 0.0° | 0.0° |
| N3 | C4 | C5 | H5 | 1.8° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | BR7 | 179.4° | 180.0° |
| C4 | C5 | C6 | C8 | 0.1° | 0.0° |
| C5 | C4 | C10 | C9 | 0.0° | 0.2° |
| C5 | C4 | C10 | O11 | 178.6° | 180.0° |
| C5 | C6 | BR7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C8 | C9 | 0.1° | 0.2° |
| C6 | C5 | C4 | C10 | 0.1° | 0.0° |
| C5 | C6 | C8 | H8 | 179.9° | 180.0° |
| BR7 | C6 | C8 | C9 | 179.5° | 179.8° |
| BR7 | C6 | C5 | H5 | 0.6° | 0.0° |
| BR7 | C6 | C8 | H8 | 0.5° | 0.0° |
| C6 | C8 | C9 | H8 | 180.0° | 179.8° |
| C6 | C8 | C9 | C10 | 0.0° | 0.4° |
| C8 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.6° |
| C8 | C9 | C10 | O11 | 178.3° | 179.9° |
| C8 | C9 | C10 | C4 | 0.1° | 0.4° |
| C9 | C10 | O11 | C4 | 178.5° | 179.7° |
| C9 | C10 | O11 | C2 | 178.6° | 179.7° |
| C10 | C9 | C8 | H8 | 180.0° | 179.7° |
| O11 | C10 | C9 | H9 | 1.7° | 0.3° |
| C2 | O11 | C10 | C4 | 0.0° | 0.0° |
| O11 | C2 | N1 | H1A | 179.8° | 180.0° |
| O11 | C2 | N1 | H1B | 60.3° | 0.0° |
| C10 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C10 | C9 | H9 | 180.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
