XG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C12 | sing | 1.74Å | 1.74Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C9 | sing | 1.36Å | 1.36Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | O | doub | 1.22Å | 1.23Å | |
| C7 | N | sing | 1.35Å | 1.37Å | |
| N | C3 | sing | 1.40Å | 1.41Å | |
| CL1 | C2 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| F2 | C6 | sing | 1.40Å | 1.33Å | |
| C6 | F1 | sing | 1.40Å | 1.33Å | |
| C6 | F | sing | 1.40Å | 1.33Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C11 | C10 | C9 | 120.4° | 120.0° |
| C11 | C10 | H5 | 119.8° | 120.0° |
| C10 | C11 | H6 | 120.4° | 119.9° |
| C11 | C12 | CL | 119.2° | 119.9° |
| C11 | C12 | C13 | 121.9° | 120.2° |
| C12 | C11 | H6 | 120.4° | 120.0° |
| C10 | C9 | O1 | 121.2° | 120.1° |
| C10 | C9 | C8 | 119.6° | 119.9° |
| C9 | C10 | H5 | 119.8° | 120.0° |
| CL | C12 | C13 | 118.9° | 119.9° |
| C12 | C13 | C8 | 118.9° | 120.0° |
| C12 | C13 | H7 | 120.5° | 120.0° |
| O1 | C9 | C8 | 117.3° | 120.0° |
| C9 | O1 | H8 | 109.5° | 114.0° |
| C9 | C8 | C13 | 120.0° | 119.8° |
| C9 | C8 | N1 | 116.0° | 120.1° |
| C13 | C8 | N1 | 123.9° | 120.1° |
| C8 | C13 | H7 | 120.6° | 120.1° |
| C8 | N1 | C7 | 127.2° | 120.0° |
| C8 | N1 | H4 | 116.4° | 119.9° |
| N1 | C7 | O | 124.1° | 120.0° |
| N1 | C7 | N | 111.8° | 120.0° |
| C7 | N1 | H4 | 116.4° | 120.0° |
| O | C7 | N | 124.1° | 120.0° |
| C7 | N | C3 | 127.6° | 120.0° |
| C7 | N | H3 | 116.2° | 120.0° |
| N | C3 | C2 | 118.7° | 120.1° |
| N | C3 | C4 | 122.8° | 120.0° |
| C3 | N | H3 | 116.2° | 120.0° |
| CL1 | C2 | C3 | 119.8° | 120.0° |
| CL1 | C2 | C1 | 118.9° | 120.1° |
| C2 | C3 | C4 | 118.3° | 119.8° |
| C3 | C2 | C1 | 121.3° | 119.9° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H2 | 119.7° | 120.0° |
| C2 | C1 | C | 119.7° | 120.1° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C4 | C5 | C | 119.5° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H2 | 119.7° | 120.1° |
| C1 | C | C5 | 120.4° | 120.1° |
| C1 | C | H | 119.8° | 119.9° |
| C | C1 | H1 | 120.1° | 119.9° |
| C | C5 | C6 | 120.4° | 119.9° |
| C5 | C | H | 119.8° | 119.9° |
| C5 | C6 | F2 | 112.7° | 109.5° |
| C5 | C6 | F1 | 112.4° | 109.5° |
| C5 | C6 | F | 112.8° | 109.5° |
| F2 | C6 | F1 | 105.8° | 109.5° |
| F2 | C6 | F | 106.5° | 109.5° |
| F1 | C6 | F | 106.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C10 | C11 | C12 | CL | 179.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | C9 | O1 | 164.9° | 179.8° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | C12 | CL | C13 | 179.7° | 180.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H5 | 179.8° | 179.8° |
| C11 | C12 | C13 | H7 | 179.8° | 180.0° |
| C10 | C9 | O1 | C8 | 164.4° | 179.8° |
| C10 | C9 | C8 | C13 | 1.3° | 0.0° |
| C10 | C9 | C8 | N1 | 175.0° | 180.0° |
| C10 | C9 | O1 | H8 | 180.0° | 90.0° |
| C9 | C10 | C11 | H6 | 179.9° | 180.0° |
| CL | C12 | C13 | C8 | 179.5° | 180.0° |
| CL | C12 | C11 | H6 | 1.0° | 0.0° |
| CL | C12 | C13 | H7 | 0.5° | 0.0° |
| C12 | C13 | C8 | C9 | 0.8° | 0.0° |
| C12 | C13 | C8 | H7 | 180.0° | 180.0° |
| C12 | C13 | C8 | N1 | 175.1° | 180.0° |
| C13 | C12 | C11 | H6 | 179.4° | 180.0° |
| O1 | C9 | C8 | C13 | 166.0° | 179.8° |
| O1 | C9 | C8 | N1 | 10.3° | 0.2° |
| O1 | C9 | C10 | H5 | 15.1° | 0.0° |
| C9 | C8 | C13 | N1 | 175.9° | 180.0° |
| C9 | C8 | N1 | C7 | 148.7° | 145.4° |
| C8 | C9 | O1 | H8 | 15.6° | 90.2° |
| C8 | C9 | C10 | H5 | 179.2° | 179.7° |
| C9 | C8 | C13 | H7 | 179.2° | 180.0° |
| C9 | C8 | N1 | H4 | 31.4° | 34.6° |
| C13 | C8 | N1 | C7 | 35.2° | 34.7° |
| C13 | C8 | N1 | H4 | 144.7° | 145.3° |
| C8 | N1 | C7 | H4 | 180.0° | 180.0° |
| C8 | N1 | C7 | O | 1.1° | 4.5° |
| C8 | N1 | C7 | N | 179.9° | 175.5° |
| N1 | C8 | C13 | H7 | 4.9° | 0.0° |
| N1 | C7 | O | N | 178.9° | 180.0° |
| N1 | C7 | N | C3 | 178.6° | 175.5° |
| N1 | C7 | N | H3 | 1.4° | 4.5° |
| O | C7 | N | C3 | 2.3° | 4.5° |
| O | C7 | N | H3 | 177.7° | 175.5° |
| O | C7 | N1 | H4 | 179.0° | 175.5° |
| C7 | N | C3 | H3 | 180.0° | 180.0° |
| C7 | N | C3 | C2 | 157.2° | 145.4° |
| C7 | N | C3 | C4 | 27.0° | 34.7° |
| N | C7 | N1 | H4 | 0.1° | 4.5° |
| N | C3 | C2 | CL1 | 3.8° | 0.0° |
| N | C3 | C2 | C4 | 176.0° | 180.0° |
| N | C3 | C2 | C1 | 175.9° | 180.0° |
| N | C3 | C4 | C5 | 174.7° | 179.7° |
| N | C3 | C4 | H2 | 5.3° | 0.0° |
| CL1 | C2 | C3 | C1 | 179.7° | 180.0° |
| CL1 | C2 | C3 | C4 | 179.8° | 180.0° |
| CL1 | C2 | C1 | C | 179.1° | 180.0° |
| CL1 | C2 | C1 | H1 | 0.9° | 0.1° |
| C2 | C3 | C4 | C5 | 1.2° | 0.3° |
| C3 | C2 | C1 | C | 0.6° | 0.0° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C2 | C3 | C4 | H2 | 178.8° | 180.0° |
| C2 | C3 | N | H3 | 22.8° | 34.7° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C | 1.6° | 0.6° |
| C3 | C4 | C5 | C6 | 177.1° | 180.0° |
| C4 | C3 | N | H3 | 153.1° | 145.3° |
| C2 | C1 | C | H1 | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 0.1° | 0.3° |
| C2 | C1 | C | H | 179.9° | 180.0° |
| C4 | C5 | C | C1 | 1.0° | 0.6° |
| C4 | C5 | C | C6 | 178.7° | 179.4° |
| C4 | C5 | C6 | F2 | 13.0° | 150.0° |
| C4 | C5 | C6 | F1 | 106.6° | 90.0° |
| C4 | C5 | C6 | F | 133.7° | 30.0° |
| C4 | C5 | C | H | 179.0° | 179.7° |
| C1 | C | C5 | H | 180.0° | 179.7° |
| C1 | C | C5 | C6 | 177.7° | 180.0° |
| C | C5 | C6 | F2 | 168.3° | 29.4° |
| C | C5 | C6 | F1 | 72.2° | 90.6° |
| C | C5 | C6 | F | 47.6° | 149.4° |
| C5 | C | C1 | H1 | 179.9° | 179.7° |
| C | C5 | C4 | H2 | 178.4° | 179.7° |
| C5 | C6 | F2 | F1 | 123.3° | 120.0° |
| C5 | C6 | F2 | F | 124.3° | 120.0° |
| C5 | C6 | F1 | F | 123.7° | 120.0° |
| C6 | C5 | C | H | 2.3° | 0.3° |
| C6 | C5 | C4 | H2 | 2.9° | 0.3° |
| F2 | C6 | F1 | F | 112.9° | 120.0° |
| H | C | C1 | H1 | 0.1° | 0.1° |
| H5 | C10 | C11 | H6 | 0.2° | 0.3° |
