Y7X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.33Å | 1.40Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.54Å | |
| C2 | F12 | sing | 1.40Å | 1.36Å | |
| C2 | F13 | sing | 1.40Å | 1.34Å | |
| C2 | F14 | sing | 1.40Å | 1.34Å | |
| C3 | BR17 | sing | 1.89Å | 1.91Å | |
| C3 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.39Å | Aromatic |
| N4 | C5 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | N18 | sing | 1.39Å | 1.36Å | |
| C6 | C9 | sing | 1.48Å | 1.49Å | |
| C6 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| N18 | H24 | sing | 0.97Å | 1.00Å | |
| N18 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C3 | 115.7° | 119.9° |
| N1 | C6 | C9 | 118.8° | 119.9° |
| N1 | C6 | C8 | 120.0° | 120.0° |
| N1 | C3 | BR17 | 118.3° | 120.0° |
| N1 | C3 | C5 | 125.3° | 120.0° |
| C7 | C2 | F12 | 115.6° | 109.4° |
| C7 | C2 | F13 | 116.5° | 109.5° |
| C7 | C2 | F14 | 111.3° | 109.5° |
| C2 | C7 | C10 | 117.2° | 119.8° |
| C2 | C7 | C11 | 121.5° | 119.9° |
| F12 | C2 | F13 | 101.2° | 109.4° |
| F12 | C2 | F14 | 107.2° | 109.5° |
| F13 | C2 | F14 | 103.8° | 109.5° |
| BR17 | C3 | C5 | 116.4° | 120.0° |
| C3 | C5 | N4 | 119.4° | 120.0° |
| C3 | C5 | N18 | 122.5° | 119.9° |
| C8 | N4 | C5 | 116.1° | 120.0° |
| N4 | C8 | C6 | 123.5° | 120.0° |
| N4 | C8 | H19 | 118.2° | 120.0° |
| N4 | C5 | N18 | 118.2° | 120.0° |
| C5 | N18 | H24 | 109.5° | 120.0° |
| C5 | N18 | H25 | 109.5° | 120.0° |
| C9 | C6 | C8 | 121.1° | 120.0° |
| C6 | C9 | C15 | 119.9° | 120.2° |
| C6 | C9 | C16 | 119.7° | 120.1° |
| C6 | C8 | H19 | 118.2° | 120.0° |
| C10 | C7 | C11 | 121.2° | 120.3° |
| C7 | C10 | C15 | 120.1° | 120.1° |
| C7 | C10 | H20 | 120.0° | 120.0° |
| C7 | C11 | C16 | 119.4° | 120.1° |
| C7 | C11 | H21 | 120.3° | 120.0° |
| C15 | C9 | C16 | 120.4° | 119.7° |
| C9 | C15 | C10 | 119.2° | 119.9° |
| C9 | C15 | H22 | 120.4° | 120.0° |
| C9 | C16 | C11 | 119.7° | 119.9° |
| C9 | C16 | H23 | 120.2° | 120.1° |
| C15 | C10 | H20 | 119.9° | 119.9° |
| C10 | C15 | H22 | 120.4° | 120.1° |
| C16 | C11 | H21 | 120.3° | 119.9° |
| C11 | C16 | H23 | 120.1° | 120.0° |
| H24 | N18 | H25 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C3 | BR17 | 178.9° | 180.0° |
| C6 | N1 | C3 | C5 | 0.6° | 0.0° |
| N1 | C6 | C8 | N4 | 1.5° | 0.0° |
| N1 | C6 | C9 | C8 | 177.4° | 179.9° |
| N1 | C6 | C9 | C15 | 22.9° | 0.0° |
| N1 | C6 | C9 | C16 | 155.0° | 180.0° |
| N1 | C6 | C8 | H19 | 178.5° | 180.0° |
| N1 | C3 | BR17 | C5 | 179.6° | 180.0° |
| N1 | C3 | C5 | N4 | 0.2° | 0.0° |
| N1 | C3 | C5 | N18 | 178.4° | 179.9° |
| C3 | N1 | C6 | C9 | 176.0° | 179.9° |
| C3 | N1 | C6 | C8 | 1.4° | 0.0° |
| C7 | C2 | F12 | F13 | 126.8° | 120.0° |
| C7 | C2 | F12 | F14 | 124.7° | 120.0° |
| C7 | C2 | F13 | F14 | 122.8° | 120.0° |
| C2 | C7 | C10 | C11 | 177.9° | 179.9° |
| C2 | C7 | C10 | C15 | 176.1° | 180.0° |
| C2 | C7 | C11 | C16 | 176.3° | 179.5° |
| C2 | C7 | C10 | H20 | 3.9° | 0.2° |
| C2 | C7 | C11 | H21 | 3.7° | 0.3° |
| F12 | C2 | F13 | F14 | 111.0° | 120.0° |
| F12 | C2 | C7 | C10 | 94.7° | 90.0° |
| F12 | C2 | C7 | C11 | 83.2° | 90.0° |
| F13 | C2 | C7 | C10 | 146.7° | 150.0° |
| F13 | C2 | C7 | C11 | 35.4° | 29.9° |
| F14 | C2 | C7 | C10 | 27.9° | 29.9° |
| F14 | C2 | C7 | C11 | 154.2° | 150.0° |
| BR17 | C3 | C5 | N4 | 179.8° | 180.0° |
| BR17 | C3 | C5 | N18 | 2.0° | 0.1° |
| C3 | C5 | N4 | C8 | 0.2° | 0.0° |
| C3 | C5 | N4 | N18 | 178.3° | 179.9° |
| C3 | C5 | N18 | H24 | 178.3° | 0.0° |
| C3 | C5 | N18 | H25 | 58.2° | 180.0° |
| C8 | N4 | C5 | N18 | 178.5° | 179.9° |
| N4 | C8 | C6 | C9 | 175.9° | 179.9° |
| N4 | C8 | C6 | H19 | 180.0° | 179.9° |
| C5 | N4 | C8 | C6 | 0.6° | 0.0° |
| C5 | N4 | C8 | H19 | 179.4° | 180.0° |
| N4 | C5 | N18 | H24 | 0.0° | 180.0° |
| N4 | C5 | N18 | H25 | 120.0° | 0.0° |
| C5 | N18 | H24 | H25 | 120.0° | 180.0° |
| C6 | C9 | C15 | C16 | 177.9° | 180.0° |
| C6 | C9 | C15 | C10 | 176.0° | 180.0° |
| C6 | C9 | C16 | C11 | 175.8° | 179.5° |
| C6 | C9 | C15 | H22 | 4.0° | 0.0° |
| C6 | C9 | C16 | H23 | 4.2° | 0.5° |
| C9 | C6 | C8 | H19 | 4.1° | 0.1° |
| C8 | C6 | C9 | C15 | 154.5° | 180.0° |
| C8 | C6 | C9 | C16 | 27.6° | 0.1° |
| C7 | C10 | C15 | C9 | 0.0° | 0.2° |
| C7 | C10 | C15 | H20 | 180.0° | 179.8° |
| C10 | C7 | C11 | C16 | 1.6° | 0.6° |
| C10 | C7 | C11 | H21 | 178.4° | 179.7° |
| C7 | C10 | C15 | H22 | 180.0° | 179.8° |
| C7 | C11 | C16 | C9 | 0.4° | 0.8° |
| C11 | C7 | C10 | C15 | 1.8° | 0.0° |
| C7 | C11 | C16 | H21 | 180.0° | 179.2° |
| C11 | C7 | C10 | H20 | 178.2° | 179.7° |
| C7 | C11 | C16 | H23 | 179.6° | 179.2° |
| C9 | C15 | C10 | H22 | 180.0° | 180.0° |
| C15 | C9 | C16 | C11 | 2.1° | 0.5° |
| C9 | C15 | C10 | H20 | 180.0° | 180.0° |
| C15 | C9 | C16 | H23 | 177.9° | 179.4° |
| C16 | C9 | C15 | C10 | 1.9° | 0.0° |
| C9 | C16 | C11 | H23 | 180.0° | 180.0° |
| C9 | C16 | C11 | H21 | 179.6° | 180.0° |
| C16 | C9 | C15 | H22 | 178.1° | 180.0° |
| H20 | C10 | C15 | H22 | 0.0° | 0.0° |
| H21 | C11 | C16 | H23 | 0.4° | 0.0° |
