6XE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.46Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C1 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | N3 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| N3 | C4 | sing | 1.31Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C27 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | N14 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C18 | sing | 1.48Å | 1.49Å | |
| C12 | N13 | doub | 1.31Å | 1.33Å | Aromatic |
| N13 | C23 | sing | 1.34Å | 1.36Å | Aromatic |
| N14 | N22 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | F21 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| N22 | C26 | sing | 1.36Å | 1.36Å | Aromatic |
| C23 | N24 | doub | 1.32Å | 1.32Å | Aromatic |
| N24 | N25 | sing | 1.29Å | 1.29Å | Aromatic |
| N25 | C26 | doub | 1.31Å | 1.31Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.4° | 119.0° |
| C2 | C1 | C10 | 119.4° | 119.7° |
| C1 | C2 | N3 | 119.4° | 119.9° |
| C1 | C2 | C9 | 119.0° | 119.0° |
| C6 | C1 | C10 | 122.2° | 121.4° |
| C1 | C6 | C5 | 119.2° | 118.2° |
| C1 | C6 | H6 | 120.4° | 120.9° |
| C1 | C10 | C7 | 119.7° | 119.6° |
| C1 | C10 | H10 | 120.2° | 120.2° |
| N3 | C2 | C9 | 121.6° | 121.1° |
| C2 | N3 | C4 | 122.2° | 121.3° |
| C2 | C9 | C8 | 120.1° | 119.8° |
| C2 | C9 | H9 | 119.9° | 120.1° |
| N3 | C4 | C5 | 121.4° | 121.7° |
| N3 | C4 | H4 | 119.3° | 119.1° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C5 | C4 | H4 | 119.3° | 119.1° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 120.4° | 120.9° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C8 | C7 | C10 | 120.6° | 120.9° |
| C8 | C7 | C27 | 119.6° | 119.5° |
| C7 | C8 | C9 | 121.2° | 121.1° |
| C7 | C8 | H8 | 119.4° | 119.4° |
| C10 | C7 | C27 | 119.9° | 119.6° |
| C7 | C10 | H10 | 120.2° | 120.1° |
| C7 | C27 | C26 | 113.0° | 109.5° |
| C7 | C27 | H271 | 108.6° | 109.4° |
| C7 | C27 | H272 | 108.6° | 109.5° |
| C8 | C9 | H9 | 120.0° | 120.2° |
| C9 | C8 | H8 | 119.4° | 119.5° |
| C12 | C11 | N14 | 118.5° | 119.8° |
| C12 | C11 | C18 | 122.5° | 120.1° |
| C11 | C12 | N13 | 120.7° | 120.9° |
| C11 | C12 | H12 | 119.6° | 119.6° |
| N14 | C11 | C18 | 119.0° | 120.1° |
| C11 | N14 | N22 | 120.5° | 118.9° |
| C11 | C18 | C17 | 121.4° | 120.1° |
| C11 | C18 | C19 | 119.1° | 120.1° |
| C12 | N13 | C23 | 121.3° | 120.8° |
| N13 | C12 | H12 | 119.6° | 119.5° |
| N13 | C23 | N22 | 119.0° | 120.0° |
| N13 | C23 | N24 | 134.5° | 133.4° |
| N14 | N22 | C23 | 120.0° | 119.8° |
| N14 | N22 | C26 | 133.8° | 134.1° |
| C16 | C15 | C20 | 120.4° | 120.2° |
| C16 | C15 | F21 | 119.9° | 119.9° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C20 | C15 | F21 | 119.7° | 119.9° |
| C15 | C20 | C19 | 120.0° | 120.1° |
| C15 | C20 | H20 | 120.0° | 119.9° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.5° | 119.8° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.1° | 119.9° |
| C18 | C19 | H19 | 120.0° | 120.1° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| C20 | C19 | H19 | 119.9° | 120.1° |
| C23 | N22 | C26 | 106.2° | 106.1° |
| N22 | C23 | N24 | 106.5° | 106.6° |
| N22 | C26 | N25 | 107.1° | 107.5° |
| N22 | C26 | C27 | 126.5° | 126.3° |
| C23 | N24 | N25 | 109.4° | 109.5° |
| N24 | N25 | C26 | 110.7° | 110.3° |
| N25 | C26 | C27 | 126.5° | 126.3° |
| C26 | C27 | H271 | 108.6° | 109.5° |
| C26 | C27 | H272 | 108.6° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C10 | 180.0° | 179.7° |
| C1 | C2 | N3 | C9 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C10 | C7 | 0.1° | 0.0° |
| C1 | C2 | C9 | C8 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 179.9° |
| C2 | C1 | C10 | H10 | 179.9° | 180.0° |
| C1 | C2 | C9 | H9 | 179.9° | 180.0° |
| C6 | C1 | C2 | N3 | 0.2° | 0.0° |
| C6 | C1 | C2 | C9 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C10 | C7 | 179.9° | 179.7° |
| C6 | C1 | C10 | H10 | 0.1° | 0.3° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C10 | C1 | C2 | N3 | 179.8° | 179.7° |
| C10 | C1 | C2 | C9 | 0.1° | 0.3° |
| C10 | C1 | C6 | C5 | 179.8° | 179.7° |
| C1 | C10 | C7 | C8 | 0.0° | 0.6° |
| C1 | C10 | C7 | H10 | 180.0° | 180.0° |
| C1 | C10 | C7 | C27 | 179.5° | 179.7° |
| C10 | C1 | C6 | H6 | 0.2° | 0.4° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| N3 | C2 | C9 | C8 | 179.8° | 180.0° |
| N3 | C2 | C9 | H9 | 0.2° | 0.0° |
| C2 | N3 | C4 | H4 | 179.8° | 180.0° |
| C9 | C2 | N3 | C4 | 180.0° | 180.0° |
| C2 | C9 | C8 | C7 | 0.0° | 0.6° |
| C2 | C9 | C8 | H9 | 180.0° | 180.0° |
| C2 | C9 | C8 | H8 | 180.0° | 179.6° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C8 | C7 | C10 | C27 | 179.6° | 179.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.1° |
| C8 | C7 | C27 | C26 | 85.9° | 90.0° |
| C8 | C7 | C10 | H10 | 180.0° | 179.4° |
| C7 | C8 | C9 | H9 | 180.0° | 179.4° |
| C8 | C7 | C27 | H271 | 34.6° | 150.0° |
| C8 | C7 | C27 | H272 | 153.5° | 30.0° |
| C10 | C7 | C8 | C9 | 0.0° | 0.9° |
| C10 | C7 | C27 | C26 | 94.5° | 90.8° |
| C10 | C7 | C8 | H8 | 180.0° | 179.9° |
| C10 | C7 | C27 | H271 | 145.0° | 29.1° |
| C10 | C7 | C27 | H272 | 26.0° | 149.1° |
| C27 | C7 | C8 | C9 | 179.5° | 180.0° |
| C7 | C27 | C26 | N22 | 67.6° | 90.0° |
| C7 | C27 | C26 | N25 | 112.8° | 90.1° |
| C7 | C27 | C26 | H271 | 120.5° | 119.9° |
| C7 | C27 | C26 | H272 | 120.5° | 120.0° |
| C27 | C7 | C10 | H10 | 0.4° | 0.3° |
| C27 | C7 | C8 | H8 | 0.5° | 0.9° |
| C7 | C27 | H271 | H272 | 118.4° | 120.0° |
| C12 | C11 | N14 | C18 | 179.9° | 179.8° |
| C11 | C12 | N13 | H12 | 180.0° | 180.0° |
| C11 | C12 | N13 | C23 | 0.1° | 0.1° |
| C12 | C11 | N14 | N22 | 0.0° | 0.0° |
| C12 | C11 | C18 | C17 | 0.8° | 0.1° |
| C12 | C11 | C18 | C19 | 179.1° | 180.0° |
| N14 | C11 | C12 | N13 | 0.1° | 0.1° |
| N14 | C11 | C18 | C17 | 179.4° | 179.8° |
| N14 | C11 | C18 | C19 | 0.8° | 0.2° |
| C11 | N14 | N22 | C23 | 0.1° | 0.0° |
| C11 | N14 | N22 | C26 | 179.8° | 180.0° |
| N14 | C11 | C12 | H12 | 179.9° | 180.0° |
| C18 | C11 | C12 | N13 | 179.8° | 179.8° |
| C18 | C11 | N14 | N22 | 179.9° | 179.8° |
| C11 | C18 | C17 | C16 | 179.8° | 180.0° |
| C11 | C18 | C17 | C19 | 179.9° | 179.9° |
| C11 | C18 | C19 | C20 | 179.6° | 180.0° |
| C18 | C11 | C12 | H12 | 0.2° | 0.2° |
| C11 | C18 | C17 | H17 | 0.2° | 0.1° |
| C11 | C18 | C19 | H19 | 0.4° | 0.0° |
| C12 | N13 | C23 | N22 | 0.0° | 0.1° |
| C12 | N13 | C23 | N24 | 179.8° | 180.0° |
| N13 | C23 | N22 | N14 | 0.1° | 0.0° |
| N13 | C23 | N22 | N24 | 179.9° | 179.9° |
| N13 | C23 | N22 | C26 | 179.9° | 180.0° |
| N13 | C23 | N24 | N25 | 179.8° | 180.0° |
| C23 | N13 | C12 | H12 | 179.9° | 180.0° |
| N14 | N22 | C23 | C26 | 180.0° | 180.0° |
| N14 | N22 | C23 | N24 | 180.0° | 180.0° |
| N14 | N22 | C26 | N25 | 180.0° | 180.0° |
| N14 | N22 | C26 | C27 | 0.3° | 0.0° |
| C16 | C15 | C20 | F21 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.0° |
| C16 | C15 | C20 | H20 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C20 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C20 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C20 | C19 | H19 | 179.8° | 180.0° |
| F21 | C15 | C16 | C17 | 179.7° | 179.7° |
| F21 | C15 | C20 | C19 | 179.9° | 179.7° |
| F21 | C15 | C16 | H16 | 0.3° | 0.3° |
| F21 | C15 | C20 | H20 | 0.1° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| N22 | C23 | N24 | N25 | 0.0° | 0.0° |
| C23 | N22 | C26 | N25 | 0.0° | 0.0° |
| C23 | N22 | C26 | C27 | 179.7° | 180.0° |
| C26 | N22 | C23 | N24 | 0.0° | 0.0° |
| N22 | C26 | N25 | N24 | 0.0° | 0.0° |
| N22 | C26 | N25 | C27 | 179.7° | 180.0° |
| N22 | C26 | C27 | H271 | 171.8° | 29.9° |
| N22 | C26 | C27 | H272 | 52.9° | 150.0° |
| C23 | N24 | N25 | C26 | 0.1° | 0.0° |
| N24 | N25 | C26 | C27 | 179.7° | 179.9° |
| N25 | C26 | C27 | H271 | 7.8° | 150.0° |
| N25 | C26 | C27 | H272 | 126.7° | 30.0° |
| C26 | C27 | H271 | H272 | 118.4° | 120.1° |
| H6 | C6 | C5 | H5 | 0.0° | 0.1° |
| H9 | C9 | C8 | H8 | 0.0° | 0.4° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| H20 | C20 | C19 | H19 | 0.2° | 0.0° |
