2F1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N2 | sing | 1.46Å | 1.46Å | |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.51Å | |
| N2 | C | sing | 1.35Å | 1.34Å | |
| C19 | C20 | doub | 1.33Å | 1.32Å | |
| C19 | C21 | sing | 1.51Å | 1.50Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C4 | sing | 1.40Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | BR1 | sing | 1.89Å | 1.90Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C12 | C22 | 108.8° | 109.5° |
| C23 | C12 | C13 | 106.8° | 109.5° |
| C23 | C12 | N2 | 107.9° | 109.4° |
| C12 | C23 | H7 | 109.5° | 109.5° |
| C12 | C23 | H8 | 109.4° | 109.5° |
| C12 | C23 | H9 | 109.5° | 109.4° |
| C15 | C14 | C13 | 119.4° | 120.3° |
| C14 | C15 | C16 | 120.7° | 120.2° |
| C15 | C14 | H13 | 120.3° | 119.9° |
| C14 | C15 | H14 | 119.7° | 119.9° |
| C14 | C13 | C12 | 121.2° | 119.9° |
| C14 | C13 | C18 | 119.9° | 120.1° |
| C13 | C14 | H13 | 120.3° | 119.8° |
| C15 | C16 | C17 | 119.6° | 119.8° |
| C16 | C15 | H14 | 119.6° | 119.9° |
| C15 | C16 | H15 | 120.2° | 120.1° |
| C22 | C12 | C13 | 111.6° | 109.5° |
| C22 | C12 | N2 | 112.5° | 109.5° |
| C12 | C22 | H10 | 109.5° | 109.4° |
| C12 | C22 | H11 | 109.5° | 109.5° |
| C12 | C22 | H12 | 109.5° | 109.5° |
| C13 | C12 | N2 | 109.0° | 109.5° |
| C12 | C13 | C18 | 118.9° | 120.0° |
| C12 | N2 | C | 127.7° | 120.0° |
| C12 | N2 | H6 | 116.2° | 120.0° |
| C13 | C18 | C17 | 121.0° | 119.9° |
| C13 | C18 | H16 | 119.5° | 120.1° |
| C16 | C17 | C18 | 119.4° | 119.7° |
| C16 | C17 | C19 | 121.6° | 120.1° |
| C17 | C16 | H15 | 120.2° | 120.1° |
| C18 | C17 | C19 | 118.9° | 120.1° |
| C17 | C18 | H16 | 119.5° | 120.1° |
| C17 | C19 | C20 | 121.3° | 120.0° |
| C17 | C19 | C21 | 119.3° | 120.0° |
| N2 | C | O | 122.2° | 120.0° |
| N2 | C | N1 | 114.1° | 120.0° |
| C | N2 | H6 | 116.1° | 120.0° |
| C20 | C19 | C21 | 119.4° | 119.9° |
| C19 | C20 | H17 | 120.0° | 119.9° |
| C19 | C20 | H18 | 120.0° | 120.1° |
| C19 | C21 | H19 | 109.5° | 109.5° |
| C19 | C21 | H20 | 109.5° | 109.5° |
| C19 | C21 | H21 | 109.5° | 109.4° |
| O | C | N1 | 123.7° | 120.0° |
| C | N1 | C4 | 128.8° | 120.0° |
| C | N1 | H1 | 115.6° | 120.0° |
| N1 | C4 | C5 | 123.2° | 120.1° |
| N1 | C4 | C9 | 117.8° | 120.1° |
| C4 | N1 | H1 | 115.6° | 120.0° |
| C5 | C4 | C9 | 118.9° | 119.9° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C4 | C5 | H2 | 119.2° | 120.0° |
| C4 | C9 | C8 | 120.1° | 120.0° |
| C4 | C9 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 119.1° | 120.0° |
| C6 | C5 | H2 | 119.2° | 120.0° |
| C5 | C6 | H3 | 120.4° | 120.0° |
| C9 | C8 | C7 | 120.3° | 120.1° |
| C8 | C9 | H4 | 120.0° | 120.0° |
| C9 | C8 | H5 | 119.8° | 119.9° |
| C6 | C7 | C8 | 120.0° | 120.1° |
| C6 | C7 | BR1 | 119.9° | 119.9° |
| C7 | C6 | H3 | 120.4° | 120.0° |
| C8 | C7 | BR1 | 120.1° | 120.0° |
| C7 | C8 | H5 | 119.9° | 120.0° |
| H7 | C23 | H8 | 109.4° | 109.5° |
| H7 | C23 | H9 | 109.5° | 109.4° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.4° | 109.5° |
| H10 | C22 | H12 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H17 | C20 | H18 | 119.9° | 120.0° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H21 | 109.4° | 109.4° |
| H20 | C21 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C12 | C13 | C14 | 92.1° | 95.0° |
| C23 | C12 | C22 | C13 | 117.6° | 120.0° |
| C23 | C12 | C22 | N2 | 119.5° | 120.0° |
| C23 | C12 | C13 | N2 | 116.4° | 120.0° |
| C23 | C12 | C13 | C18 | 87.1° | 84.7° |
| C23 | C12 | N2 | C | 166.7° | 58.8° |
| C23 | C12 | N2 | H6 | 13.3° | 121.2° |
| C12 | C23 | H7 | H8 | 120.0° | 120.0° |
| C12 | C23 | H7 | H9 | 120.0° | 120.0° |
| C12 | C23 | H8 | H9 | 120.0° | 120.0° |
| C23 | C12 | C22 | H10 | 180.0° | 60.0° |
| C23 | C12 | C22 | H11 | 60.0° | 60.0° |
| C23 | C12 | C22 | H12 | 60.0° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.6° | 180.0° |
| C15 | C14 | C13 | C18 | 0.5° | 0.3° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 179.8° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | C22 | 26.7° | 145.0° |
| C14 | C13 | C12 | C18 | 179.2° | 179.7° |
| C14 | C13 | C12 | N2 | 151.5° | 25.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.6° |
| C13 | C14 | C15 | H14 | 179.6° | 180.0° |
| C14 | C13 | C18 | H16 | 179.5° | 179.7° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | C19 | 179.8° | 180.0° |
| C16 | C15 | C14 | H13 | 179.6° | 179.9° |
| C22 | C12 | C13 | N2 | 124.8° | 120.0° |
| C22 | C12 | C13 | C18 | 154.1° | 35.3° |
| C22 | C12 | N2 | C | 46.7° | 61.2° |
| C22 | C12 | N2 | H6 | 133.3° | 118.8° |
| C22 | C12 | C23 | H7 | 180.0° | 180.0° |
| C22 | C12 | C23 | H8 | 60.0° | 60.0° |
| C22 | C12 | C23 | H9 | 60.0° | 60.0° |
| C12 | C22 | H10 | H11 | 120.0° | 120.0° |
| C12 | C22 | H10 | H12 | 120.0° | 120.0° |
| C12 | C22 | H11 | H12 | 120.0° | 120.0° |
| C12 | C13 | C18 | C17 | 179.7° | 179.7° |
| C13 | C12 | N2 | C | 77.6° | 178.8° |
| C13 | C12 | N2 | H6 | 102.4° | 1.2° |
| C13 | C12 | C23 | H7 | 59.4° | 60.0° |
| C13 | C12 | C23 | H8 | 60.6° | 180.0° |
| C13 | C12 | C23 | H9 | 179.4° | 60.0° |
| C13 | C12 | C22 | H10 | 62.4° | 60.0° |
| C13 | C12 | C22 | H11 | 177.6° | 180.0° |
| C13 | C12 | C22 | H12 | 57.6° | 60.0° |
| C12 | C13 | C14 | H13 | 0.4° | 0.0° |
| C12 | C13 | C18 | H16 | 0.3° | 0.0° |
| N2 | C12 | C13 | C18 | 29.3° | 155.3° |
| C12 | N2 | C | H6 | 180.0° | 179.9° |
| C12 | N2 | C | O | 1.9° | 0.0° |
| C12 | N2 | C | N1 | 179.9° | 179.8° |
| N2 | C12 | C23 | H7 | 57.7° | 60.0° |
| N2 | C12 | C23 | H8 | 177.7° | 60.1° |
| N2 | C12 | C23 | H9 | 62.3° | 179.9° |
| N2 | C12 | C22 | H10 | 60.5° | 180.0° |
| N2 | C12 | C22 | H11 | 59.5° | 60.0° |
| N2 | C12 | C22 | H12 | 179.5° | 60.0° |
| C13 | C18 | C17 | C16 | 0.4° | 0.6° |
| C13 | C18 | C17 | H16 | 180.0° | 179.7° |
| C13 | C18 | C17 | C19 | 179.9° | 179.7° |
| C18 | C13 | C14 | H13 | 179.5° | 179.7° |
| C16 | C17 | C18 | C19 | 179.5° | 179.7° |
| C16 | C17 | C19 | C20 | 7.3° | 115.0° |
| C16 | C17 | C19 | C21 | 172.3° | 65.0° |
| C17 | C16 | C15 | H14 | 179.8° | 180.0° |
| C16 | C17 | C18 | H16 | 179.6° | 179.7° |
| C18 | C17 | C19 | C20 | 173.1° | 64.7° |
| C18 | C17 | C19 | C21 | 7.2° | 115.3° |
| C18 | C17 | C16 | H15 | 179.8° | 179.7° |
| C17 | C19 | C20 | C21 | 179.7° | 179.9° |
| C19 | C17 | C16 | H15 | 0.3° | 0.1° |
| C19 | C17 | C18 | H16 | 0.1° | 0.0° |
| C17 | C19 | C20 | H17 | 179.6° | 0.0° |
| C17 | C19 | C20 | H18 | 0.3° | 180.0° |
| C17 | C19 | C21 | H19 | 180.0° | 89.9° |
| C17 | C19 | C21 | H20 | 60.0° | 149.9° |
| C17 | C19 | C21 | H21 | 60.0° | 30.0° |
| N2 | C | O | N1 | 178.0° | 179.7° |
| N2 | C | N1 | C4 | 178.4° | 175.1° |
| N2 | C | N1 | H1 | 1.7° | 4.9° |
| C19 | C20 | H17 | H18 | 180.0° | 179.9° |
| C20 | C19 | C21 | H19 | 0.3° | 90.1° |
| C20 | C19 | C21 | H20 | 119.7° | 30.0° |
| C20 | C19 | C21 | H21 | 120.3° | 150.0° |
| C21 | C19 | C20 | H17 | 0.0° | 180.0° |
| C21 | C19 | C20 | H18 | 180.0° | 0.1° |
| C19 | C21 | H19 | H20 | 120.0° | 120.1° |
| C19 | C21 | H19 | H21 | 120.0° | 119.9° |
| C19 | C21 | H20 | H21 | 120.0° | 120.0° |
| O | C | N1 | C4 | 3.5° | 5.2° |
| O | C | N1 | H1 | 176.5° | 174.8° |
| O | C | N2 | H6 | 178.1° | 180.0° |
| C | N1 | C4 | H1 | 180.0° | 179.9° |
| C | N1 | C4 | C5 | 6.5° | 147.0° |
| C | N1 | C4 | C9 | 176.6° | 33.3° |
| N1 | C | N2 | H6 | 0.1° | 0.3° |
| N1 | C4 | C5 | C9 | 176.9° | 179.7° |
| N1 | C4 | C5 | C6 | 178.4° | 180.0° |
| N1 | C4 | C9 | C8 | 178.5° | 180.0° |
| N1 | C4 | C5 | H2 | 1.6° | 0.0° |
| N1 | C4 | C9 | H4 | 1.5° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 1.5° | 0.3° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C4 | N1 | H1 | 173.5° | 32.9° |
| C4 | C5 | C6 | H3 | 179.2° | 180.0° |
| C5 | C4 | C9 | H4 | 178.5° | 179.7° |
| C9 | C4 | C5 | C6 | 1.6° | 0.3° |
| C4 | C9 | C8 | H4 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.6° | 0.1° |
| C9 | C4 | N1 | H1 | 3.4° | 146.8° |
| C9 | C4 | C5 | H2 | 178.4° | 179.7° |
| C4 | C9 | C8 | H5 | 179.4° | 179.9° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.4° |
| C5 | C6 | C7 | BR1 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.4° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | BR1 | 179.8° | 180.0° |
| C6 | C7 | C8 | BR1 | 179.5° | 179.6° |
| C7 | C6 | C5 | H2 | 179.2° | 179.9° |
| C6 | C7 | C8 | H5 | 179.7° | 179.7° |
| C8 | C7 | C6 | H3 | 179.8° | 179.6° |
| C7 | C8 | C9 | H4 | 179.4° | 179.9° |
| BR1 | C7 | C6 | H3 | 0.3° | 0.0° |
| BR1 | C7 | C8 | H5 | 0.2° | 0.1° |
| H2 | C5 | C6 | H3 | 0.8° | 0.0° |
| H4 | C9 | C8 | H5 | 0.6° | 0.0° |
| H7 | C23 | H8 | H9 | 120.0° | 120.0° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C14 | C15 | H14 | 0.4° | 0.0° |
| H14 | C15 | C16 | H15 | 0.2° | 0.0° |
| H19 | C21 | H20 | H21 | 120.0° | 119.9° |
