L49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| F | C6 | sing | 1.35Å | 1.33Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C9 | sing | 1.53Å | 1.51Å | |
| C2 | O1 | sing | 1.45Å | 1.40Å | |
| O | C1 | doub | 1.21Å | 1.18Å | |
| C9 | N | sing | 1.47Å | 1.48Å | |
| O1 | C1 | sing | 1.35Å | 1.40Å | |
| C1 | C | sing | 1.48Å | 1.49Å | |
| C10 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| N | C12 | sing | 1.35Å | 1.32Å | Aromatic |
| C | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N1 | doub | 1.31Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| F3 | C15 | sing | 1.40Å | 1.29Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| F1 | C15 | sing | 1.40Å | 1.30Å | |
| C15 | F2 | sing | 1.40Å | 1.31Å | |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 116.3° | 119.9° |
| C7 | C6 | F | 122.7° | 120.0° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C6 | C7 | H12 | 121.9° | 120.0° |
| C7 | C8 | C3 | 122.8° | 120.1° |
| C7 | C8 | H11 | 118.6° | 119.9° |
| C8 | C7 | H12 | 121.9° | 120.0° |
| F | C6 | C5 | 116.7° | 120.0° |
| C6 | C5 | C4 | 121.8° | 119.9° |
| C6 | C5 | H13 | 119.1° | 120.0° |
| C8 | C3 | C4 | 118.6° | 120.0° |
| C8 | C3 | C2 | 121.7° | 120.0° |
| C3 | C8 | H11 | 118.6° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C4 | C5 | H13 | 119.1° | 120.0° |
| C5 | C4 | H14 | 120.1° | 119.9° |
| C4 | C3 | C2 | 119.7° | 120.0° |
| C3 | C4 | H14 | 120.1° | 120.0° |
| C3 | C2 | C9 | 108.4° | 109.5° |
| C3 | C2 | O1 | 106.9° | 109.4° |
| C3 | C2 | H5 | 110.8° | 109.5° |
| C9 | C2 | O1 | 107.9° | 109.5° |
| C2 | C9 | N | 113.9° | 109.5° |
| C9 | C2 | H5 | 110.5° | 109.5° |
| C2 | C9 | H6 | 108.3° | 109.4° |
| C2 | C9 | H7 | 108.4° | 109.5° |
| C2 | O1 | C1 | 121.6° | 117.0° |
| O1 | C2 | H5 | 112.2° | 109.5° |
| O | C1 | O1 | 118.8° | 120.0° |
| O | C1 | C | 124.0° | 120.0° |
| C9 | N | C10 | 125.0° | 126.4° |
| C9 | N | C12 | 127.4° | 126.4° |
| N | C9 | H6 | 108.3° | 109.5° |
| N | C9 | H7 | 108.3° | 109.5° |
| O1 | C1 | C | 117.2° | 120.0° |
| C1 | C | C13 | 120.4° | 120.2° |
| C1 | C | C18 | 118.8° | 120.1° |
| N | C10 | C11 | 106.8° | 106.8° |
| C10 | N | C12 | 107.6° | 107.3° |
| N | C10 | H10 | 126.6° | 126.6° |
| C10 | C11 | N1 | 108.6° | 108.0° |
| C10 | C11 | H9 | 125.7° | 126.0° |
| C11 | C10 | H10 | 126.6° | 126.6° |
| N | C12 | N1 | 111.6° | 108.7° |
| N | C12 | H8 | 124.2° | 125.7° |
| C13 | C | C18 | 120.7° | 119.7° |
| C | C13 | C14 | 116.8° | 119.9° |
| C | C13 | H1 | 121.6° | 120.0° |
| C | C18 | C17 | 121.9° | 119.8° |
| C | C18 | H4 | 119.1° | 120.1° |
| C11 | N1 | C12 | 105.4° | 109.2° |
| N1 | C11 | H9 | 125.7° | 126.0° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C13 | C14 | C16 | 123.2° | 120.2° |
| C14 | C13 | H1 | 121.6° | 120.1° |
| N1 | C12 | H8 | 124.2° | 125.6° |
| C18 | C17 | C16 | 117.6° | 120.2° |
| C18 | C17 | H3 | 121.2° | 119.9° |
| C17 | C18 | H4 | 119.1° | 120.1° |
| F3 | C15 | C14 | 109.6° | 109.4° |
| F3 | C15 | F1 | 108.1° | 109.5° |
| F3 | C15 | F2 | 109.5° | 109.5° |
| C15 | C14 | C16 | 116.2° | 119.9° |
| C14 | C15 | F1 | 112.0° | 109.5° |
| C14 | C15 | F2 | 110.7° | 109.5° |
| C14 | C16 | C17 | 119.7° | 120.3° |
| C14 | C16 | H2 | 120.1° | 119.9° |
| F1 | C15 | F2 | 107.0° | 109.5° |
| C17 | C16 | H2 | 120.1° | 119.8° |
| C16 | C17 | H3 | 121.2° | 119.9° |
| H6 | C9 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H12 | 180.0° | 179.9° |
| C7 | C6 | F | C5 | 177.3° | 179.9° |
| C6 | C7 | C8 | C3 | 2.5° | 0.0° |
| C7 | C6 | C5 | C4 | 2.2° | 0.1° |
| C6 | C7 | C8 | H11 | 177.6° | 179.9° |
| C7 | C6 | C5 | H13 | 177.8° | 180.0° |
| C8 | C7 | C6 | F | 178.9° | 180.0° |
| C8 | C7 | C6 | C5 | 1.7° | 0.0° |
| C7 | C8 | C3 | H11 | 180.0° | 179.9° |
| C7 | C8 | C3 | C4 | 3.6° | 0.1° |
| C7 | C8 | C3 | C2 | 179.2° | 179.7° |
| F | C6 | C5 | C4 | 179.5° | 180.0° |
| F | C6 | C7 | H12 | 1.2° | 0.1° |
| F | C6 | C5 | H13 | 0.5° | 0.1° |
| C6 | C5 | C4 | H13 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 3.3° | 0.1° |
| C5 | C6 | C7 | H12 | 178.4° | 180.0° |
| C6 | C5 | C4 | H14 | 176.7° | 179.7° |
| C8 | C3 | C4 | C5 | 3.9° | 0.0° |
| C8 | C3 | C4 | C2 | 177.2° | 179.7° |
| C8 | C3 | C2 | C9 | 113.7° | 79.6° |
| C8 | C3 | C2 | O1 | 130.3° | 40.3° |
| C8 | C3 | C2 | H5 | 7.7° | 160.3° |
| C3 | C8 | C7 | H12 | 177.6° | 179.9° |
| C8 | C3 | C4 | H14 | 176.1° | 179.7° |
| C5 | C4 | C3 | H14 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 178.9° | 179.7° |
| C4 | C3 | C2 | C9 | 69.2° | 100.0° |
| C4 | C3 | C2 | O1 | 46.9° | 140.0° |
| C4 | C3 | C2 | H5 | 169.4° | 20.1° |
| C4 | C3 | C8 | H11 | 176.4° | 180.0° |
| C3 | C4 | C5 | H13 | 176.7° | 180.0° |
| C3 | C2 | C9 | O1 | 115.5° | 119.9° |
| C3 | C2 | C9 | H5 | 121.6° | 120.0° |
| C3 | C2 | O1 | H5 | 121.7° | 120.0° |
| C3 | C2 | C9 | N | 177.4° | 175.0° |
| C3 | C2 | O1 | C1 | 118.7° | 150.0° |
| C3 | C2 | C9 | H6 | 61.9° | 55.0° |
| C3 | C2 | C9 | H7 | 56.8° | 64.9° |
| C2 | C3 | C8 | H11 | 0.8° | 0.4° |
| C2 | C3 | C4 | H14 | 1.1° | 0.0° |
| C9 | C2 | O1 | H5 | 121.9° | 120.1° |
| C2 | C9 | N | H6 | 120.6° | 120.0° |
| C2 | C9 | N | H7 | 120.7° | 120.1° |
| C9 | C2 | O1 | C1 | 124.9° | 90.0° |
| C2 | C9 | N | C10 | 71.6° | 90.3° |
| C2 | C9 | N | C12 | 111.1° | 90.0° |
| C2 | C9 | H6 | H7 | 118.0° | 120.0° |
| C2 | O1 | C1 | O | 0.9° | 0.0° |
| O1 | C2 | C9 | N | 62.0° | 65.0° |
| C2 | O1 | C1 | C | 177.9° | 180.0° |
| O1 | C2 | C9 | H6 | 177.4° | 175.0° |
| O1 | C2 | C9 | H7 | 58.7° | 55.0° |
| O | C1 | O1 | C | 178.9° | 179.9° |
| O | C1 | C | C13 | 6.8° | 0.0° |
| O | C1 | C | C18 | 171.9° | 180.0° |
| C9 | N | C10 | C12 | 177.8° | 179.8° |
| C9 | N | C10 | C11 | 177.3° | 179.8° |
| C9 | N | C12 | N1 | 175.1° | 179.9° |
| N | C9 | C2 | H5 | 61.0° | 55.0° |
| N | C9 | H6 | H7 | 118.0° | 120.0° |
| C9 | N | C12 | H8 | 4.9° | 0.0° |
| C9 | N | C10 | H10 | 2.7° | 0.1° |
| O1 | C1 | C | C13 | 174.4° | 180.0° |
| O1 | C1 | C | C18 | 6.9° | 0.0° |
| C1 | O1 | C2 | H5 | 2.9° | 30.0° |
| C1 | C | C13 | C18 | 178.7° | 180.0° |
| C1 | C | C13 | C14 | 178.4° | 180.0° |
| C1 | C | C18 | C17 | 176.4° | 179.8° |
| C1 | C | C13 | H1 | 1.6° | 0.0° |
| C1 | C | C18 | H4 | 3.6° | 0.1° |
| N | C10 | C11 | H10 | 180.0° | 179.9° |
| N | C10 | C11 | N1 | 1.8° | 0.4° |
| C10 | N | C12 | N1 | 2.6° | 0.3° |
| C10 | N | C9 | H6 | 49.1° | 149.8° |
| C10 | N | C9 | H7 | 167.8° | 29.8° |
| C10 | N | C12 | H8 | 177.4° | 179.8° |
| N | C10 | C11 | H9 | 178.2° | 179.8° |
| C11 | C10 | N | C12 | 0.4° | 0.4° |
| C10 | C11 | N1 | H9 | 180.0° | 179.8° |
| C10 | C11 | N1 | C12 | 3.3° | 0.3° |
| N | C12 | N1 | C11 | 3.7° | 0.0° |
| N | C12 | N1 | H8 | 180.0° | 179.9° |
| C12 | N | C9 | H6 | 128.2° | 30.0° |
| C12 | N | C9 | H7 | 9.5° | 150.0° |
| C12 | N | C10 | H10 | 179.6° | 179.7° |
| C | C13 | C14 | H1 | 180.0° | 180.0° |
| C13 | C | C18 | C17 | 2.3° | 0.2° |
| C | C13 | C14 | C15 | 178.8° | 179.9° |
| C | C13 | C14 | C16 | 0.7° | 0.2° |
| C13 | C | C18 | H4 | 177.7° | 179.9° |
| C18 | C | C13 | C14 | 0.2° | 0.0° |
| C | C18 | C17 | H4 | 180.0° | 179.9° |
| C | C18 | C17 | C16 | 3.4° | 0.2° |
| C18 | C | C13 | H1 | 179.8° | 180.0° |
| C | C18 | C17 | H3 | 176.5° | 179.8° |
| C11 | N1 | C12 | H8 | 176.3° | 179.9° |
| N1 | C11 | C10 | H10 | 178.1° | 179.7° |
| C13 | C14 | C15 | F3 | 3.9° | 179.7° |
| C13 | C14 | C15 | C16 | 179.5° | 179.7° |
| C13 | C14 | C15 | F1 | 116.0° | 60.3° |
| C13 | C14 | C15 | F2 | 124.8° | 59.7° |
| C13 | C14 | C16 | C17 | 0.5° | 0.2° |
| C13 | C14 | C16 | H2 | 179.5° | 179.7° |
| C12 | N1 | C11 | H9 | 176.7° | 180.0° |
| C18 | C17 | C16 | C14 | 2.5° | 0.0° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | H2 | 177.5° | 179.9° |
| F3 | C15 | C14 | F1 | 119.9° | 120.0° |
| F3 | C15 | C14 | F2 | 120.8° | 120.0° |
| F3 | C15 | C14 | C16 | 175.6° | 0.0° |
| F3 | C15 | F1 | F2 | 117.8° | 120.0° |
| C14 | C15 | F1 | F2 | 121.4° | 120.0° |
| C15 | C14 | C16 | C17 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 1.2° | 0.1° |
| C15 | C14 | C16 | H2 | 0.0° | 0.0° |
| C16 | C14 | C15 | F1 | 64.5° | 120.0° |
| C16 | C14 | C15 | F2 | 54.7° | 120.0° |
| C14 | C16 | C17 | H2 | 180.0° | 180.0° |
| C16 | C14 | C13 | H1 | 179.3° | 179.7° |
| C14 | C16 | C17 | H3 | 177.5° | 180.0° |
| C16 | C17 | C18 | H4 | 176.6° | 180.0° |
| H2 | C16 | C17 | H3 | 2.5° | 0.0° |
| H3 | C17 | C18 | H4 | 3.4° | 0.1° |
| H5 | C2 | C9 | H6 | 59.7° | 65.0° |
| H5 | C2 | C9 | H7 | 178.4° | 175.0° |
| H9 | C11 | C10 | H10 | 1.8° | 0.1° |
| H11 | C8 | C7 | H12 | 2.4° | 0.0° |
| H13 | C5 | C4 | H14 | 3.3° | 0.3° |
