HXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | BR | sing | 1.89Å | 1.90Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.48Å | 1.47Å | |
| N | C8 | sing | 1.49Å | 1.47Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.54Å | 1.51Å | |
| C6 | C7 | sing | 1.55Å | 1.49Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C | C1 | 119.6° | 120.0° |
| BR | C | C10 | 119.4° | 120.0° |
| C1 | C | C10 | 121.0° | 120.0° |
| C | C1 | C2 | 119.0° | 120.0° |
| C | C1 | H1 | 120.5° | 120.0° |
| C | C10 | C9 | 119.1° | 120.0° |
| C | C10 | H10 | 120.4° | 120.0° |
| C4 | N | C5 | 112.3° | 111.0° |
| C4 | N | C8 | 112.4° | 111.0° |
| N | C4 | C3 | 113.3° | 109.5° |
| N | C4 | H4 | 108.5° | 109.5° |
| N | C4 | H4A | 108.5° | 109.4° |
| C5 | N | C8 | 104.0° | 105.8° |
| N | C5 | C6 | 104.0° | 107.0° |
| N | C5 | H5 | 110.8° | 109.9° |
| N | C5 | H5A | 110.8° | 109.9° |
| N | C8 | C7 | 103.9° | 103.2° |
| N | C8 | H8 | 110.9° | 110.7° |
| N | C8 | H8A | 110.9° | 110.7° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | C4 | 120.8° | 119.9° |
| C2 | C3 | C9 | 118.5° | 120.1° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C4 | C3 | C9 | 120.7° | 120.0° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C3 | C4 | H4A | 108.5° | 109.5° |
| C3 | C9 | C10 | 121.0° | 120.0° |
| C3 | C9 | H9 | 119.5° | 120.0° |
| C5 | C6 | C7 | 106.1° | 105.2° |
| C6 | C5 | H5 | 110.8° | 109.9° |
| C6 | C5 | H5A | 110.8° | 109.9° |
| C5 | C6 | H6 | 110.3° | 110.3° |
| C5 | C6 | H6A | 110.3° | 110.3° |
| C6 | C7 | C8 | 105.5° | 102.9° |
| C7 | C6 | H6 | 110.3° | 110.3° |
| C7 | C6 | H6A | 110.3° | 110.3° |
| C6 | C7 | H7 | 110.4° | 110.7° |
| C6 | C7 | H7A | 110.4° | 110.7° |
| C8 | C7 | H7 | 110.5° | 110.8° |
| C8 | C7 | H7A | 110.4° | 110.7° |
| C7 | C8 | H8 | 110.9° | 110.7° |
| C7 | C8 | H8A | 110.8° | 110.7° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C10 | H10 | 120.4° | 120.0° |
| H4 | C4 | H4A | 109.4° | 109.5° |
| H5 | C5 | H5A | 109.5° | 110.1° |
| H6 | C6 | H6A | 109.5° | 110.3° |
| H7 | C7 | H7A | 109.5° | 110.7° |
| H8 | C8 | H8A | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C | C1 | C10 | 178.4° | 179.7° |
| BR | C | C1 | C2 | 178.1° | 180.0° |
| BR | C | C10 | C9 | 177.9° | 179.8° |
| BR | C | C1 | H1 | 1.9° | 0.1° |
| BR | C | C10 | H10 | 2.1° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 2.9° | 0.1° |
| C1 | C | C10 | C9 | 3.7° | 0.5° |
| C | C1 | C2 | H2 | 177.1° | 180.0° |
| C1 | C | C10 | H10 | 176.3° | 179.7° |
| C10 | C | C1 | C2 | 0.3° | 0.3° |
| C | C10 | C9 | C3 | 5.3° | 0.5° |
| C | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C | C1 | H1 | 179.7° | 179.8° |
| C | C10 | C9 | H9 | 174.8° | 179.7° |
| C4 | N | C5 | C8 | 121.8° | 120.6° |
| N | C4 | C3 | C2 | 112.5° | 90.1° |
| N | C4 | C3 | H4 | 120.6° | 120.0° |
| N | C4 | C3 | H4A | 120.6° | 120.0° |
| N | C4 | C3 | C9 | 66.6° | 90.0° |
| C4 | N | C5 | C6 | 160.0° | 145.9° |
| C4 | N | C8 | C7 | 161.9° | 159.7° |
| N | C4 | H4 | H4A | 118.2° | 120.0° |
| C4 | N | C5 | H5 | 40.9° | 26.5° |
| C4 | N | C5 | H5A | 80.9° | 94.8° |
| C4 | N | C8 | H8 | 79.0° | 81.8° |
| C4 | N | C8 | H8A | 42.8° | 41.3° |
| C5 | N | C4 | C3 | 171.7° | 170.0° |
| N | C5 | C6 | H5 | 119.1° | 119.3° |
| N | C5 | C6 | H5A | 119.1° | 119.3° |
| N | C5 | C6 | C7 | 21.4° | 1.2° |
| C5 | N | C8 | C7 | 40.1° | 39.2° |
| C5 | N | C4 | H4 | 51.1° | 49.9° |
| C5 | N | C4 | H4A | 67.7° | 70.0° |
| N | C5 | H5 | H5A | 122.5° | 121.2° |
| N | C5 | C6 | H6 | 140.8° | 120.2° |
| N | C5 | C6 | H6A | 98.1° | 117.7° |
| C5 | N | C8 | H8 | 159.3° | 157.7° |
| C5 | N | C8 | H8A | 78.9° | 79.3° |
| C8 | N | C4 | C3 | 71.4° | 72.6° |
| C8 | N | C5 | C6 | 38.2° | 25.3° |
| N | C8 | C7 | C6 | 26.3° | 37.4° |
| N | C8 | C7 | H8 | 119.1° | 118.5° |
| N | C8 | C7 | H8A | 119.1° | 118.5° |
| C8 | N | C4 | H4 | 168.1° | 167.4° |
| C8 | N | C4 | H4A | 49.2° | 47.4° |
| C8 | N | C5 | H5 | 81.0° | 94.1° |
| C8 | N | C5 | H5A | 157.3° | 144.6° |
| N | C8 | C7 | H7 | 145.6° | 155.8° |
| N | C8 | C7 | H7A | 93.1° | 81.0° |
| N | C8 | H8 | H8A | 122.6° | 123.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 177.7° | 180.0° |
| C1 | C2 | C3 | C9 | 1.4° | 0.1° |
| C2 | C3 | C4 | C9 | 179.1° | 180.0° |
| C2 | C3 | C9 | C10 | 2.7° | 0.3° |
| C3 | C2 | C1 | H1 | 177.1° | 180.0° |
| C2 | C3 | C4 | H4 | 126.9° | 30.0° |
| C2 | C3 | C4 | H4A | 8.0° | 150.0° |
| C2 | C3 | C9 | H9 | 177.3° | 179.9° |
| C4 | C3 | C9 | C10 | 178.2° | 179.8° |
| C4 | C3 | C2 | H2 | 2.3° | 0.0° |
| C3 | C4 | H4 | H4A | 118.3° | 120.0° |
| C4 | C3 | C9 | H9 | 1.8° | 0.0° |
| C3 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C3 | C2 | H2 | 178.6° | 180.0° |
| C9 | C3 | C4 | H4 | 54.0° | 150.0° |
| C9 | C3 | C4 | H4A | 172.9° | 30.0° |
| C3 | C9 | C10 | H10 | 174.8° | 179.7° |
| C5 | C6 | C7 | H6 | 119.5° | 119.0° |
| C5 | C6 | C7 | H6A | 119.4° | 118.9° |
| C5 | C6 | C7 | C8 | 2.9° | 22.0° |
| C6 | C5 | H5 | H5A | 122.5° | 121.2° |
| C5 | C6 | H6 | H6A | 121.5° | 122.1° |
| C5 | C6 | C7 | H7 | 122.3° | 140.3° |
| C5 | C6 | C7 | H7A | 116.4° | 96.4° |
| C6 | C7 | C8 | H7 | 119.4° | 118.4° |
| C6 | C7 | C8 | H7A | 119.4° | 118.4° |
| C7 | C6 | C5 | H5 | 97.7° | 118.1° |
| C7 | C6 | C5 | H5A | 140.5° | 120.5° |
| C7 | C6 | H6 | H6A | 121.6° | 122.1° |
| C6 | C7 | H7 | H7A | 121.8° | 123.2° |
| C6 | C7 | C8 | H8 | 145.4° | 155.9° |
| C6 | C7 | C8 | H8A | 92.8° | 81.1° |
| C8 | C7 | C6 | H6 | 116.5° | 97.0° |
| C8 | C7 | C6 | H6A | 122.4° | 140.9° |
| C8 | C7 | H7 | H7A | 121.8° | 123.2° |
| C7 | C8 | H8 | H8A | 122.6° | 123.1° |
| H1 | C1 | C2 | H2 | 2.9° | 0.0° |
| H5 | C5 | C6 | H6 | 21.7° | 0.8° |
| H5 | C5 | C6 | H6A | 142.8° | 123.0° |
| H5A | C5 | C6 | H6 | 100.0° | 120.5° |
| H5A | C5 | C6 | H6A | 21.1° | 1.6° |
| H6 | C6 | C7 | H7 | 2.9° | 21.4° |
| H6 | C6 | C7 | H7A | 124.1° | 144.6° |
| H6A | C6 | C7 | H7 | 118.2° | 100.8° |
| H6A | C6 | C7 | H7A | 3.0° | 22.5° |
| H7 | C7 | C8 | H8 | 95.2° | 85.8° |
| H7 | C7 | C8 | H8A | 26.5° | 37.3° |
| H7A | C7 | C8 | H8 | 26.0° | 37.5° |
| H7A | C7 | C8 | H8A | 147.8° | 160.6° |
| H9 | C9 | C10 | H10 | 5.2° | 0.1° |
