A1EF4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| O1 | C12 | sing | 1.34Å | 1.34Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C12 | C9 | doub | 1.37Å | 1.36Å | Aromatic |
| N1 | C10 | doub | 1.30Å | 1.30Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | F | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.73Å | |
| C5 | N | sing | 1.40Å | 1.40Å | |
| N | C4 | sing | 1.39Å | 1.40Å | |
| O3 | C17 | doub | 1.22Å | 1.30Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.49Å | |
| C17 | O2 | sing | 1.35Å | 1.22Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | O1 | 116.1° | 126.9° |
| C13 | C12 | C9 | 134.4° | 126.9° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.4° | 109.5° |
| C12 | O1 | N1 | 108.5° | 111.8° |
| O1 | C12 | C9 | 109.5° | 106.3° |
| O1 | N1 | C10 | 106.1° | 112.0° |
| C12 | C9 | C10 | 105.0° | 103.7° |
| C12 | C9 | C8 | 126.4° | 128.2° |
| N1 | C10 | C9 | 110.8° | 106.3° |
| N1 | C10 | C11 | 120.0° | 126.9° |
| C10 | C9 | C8 | 128.6° | 128.2° |
| C9 | C10 | C11 | 129.2° | 126.8° |
| C9 | C8 | C7 | 120.2° | 120.1° |
| C9 | C8 | C14 | 120.0° | 120.0° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.4° |
| C7 | C8 | C14 | 119.7° | 119.9° |
| C8 | C7 | C6 | 118.7° | 120.0° |
| C8 | C7 | H1 | 120.6° | 119.9° |
| C8 | C14 | C15 | 119.8° | 120.0° |
| C8 | C14 | H14 | 120.1° | 120.0° |
| C7 | C6 | F | 118.6° | 120.0° |
| C7 | C6 | C5 | 123.6° | 120.0° |
| C6 | C7 | H1 | 120.6° | 120.1° |
| C14 | C15 | C5 | 121.9° | 120.0° |
| C14 | C15 | CL | 118.6° | 120.0° |
| C15 | C14 | H14 | 120.1° | 119.9° |
| F | C6 | C5 | 117.7° | 120.0° |
| C6 | C5 | C15 | 116.1° | 120.1° |
| C6 | C5 | N | 121.9° | 120.0° |
| C5 | C15 | CL | 119.4° | 119.9° |
| C15 | C5 | N | 121.8° | 120.0° |
| C5 | N | C4 | 125.5° | 120.0° |
| C5 | N | H4 | 117.2° | 120.0° |
| N | C4 | C3 | 121.0° | 120.1° |
| N | C4 | C16 | 119.8° | 120.1° |
| C4 | N | H4 | 117.3° | 120.0° |
| O3 | C17 | C16 | 114.7° | 120.0° |
| O3 | C17 | O2 | 123.3° | 120.0° |
| C3 | C4 | C16 | 119.2° | 119.8° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C4 | C16 | C17 | 121.7° | 120.2° |
| C4 | C16 | C18 | 119.5° | 119.6° |
| C16 | C17 | O2 | 122.0° | 120.0° |
| C17 | C16 | C18 | 118.8° | 120.2° |
| C17 | O2 | H16 | 109.5° | 117.0° |
| C3 | C2 | C1 | 119.9° | 120.4° |
| C2 | C3 | H2 | 119.6° | 119.9° |
| C3 | C2 | H3 | 120.0° | 119.7° |
| C16 | C18 | C1 | 120.0° | 119.9° |
| C16 | C18 | H15 | 120.0° | 120.1° |
| C2 | C1 | C18 | 120.6° | 120.2° |
| C2 | C1 | O | 119.6° | 119.9° |
| C1 | C2 | H3 | 120.1° | 119.8° |
| C18 | C1 | O | 119.8° | 119.8° |
| C1 | C18 | H15 | 120.0° | 120.1° |
| C1 | O | C | 117.6° | 117.0° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.5° | 109.5° |
| O | C | H7 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H13 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | O1 | C9 | 179.9° | 180.0° |
| C13 | C12 | O1 | N1 | 180.0° | 180.0° |
| C13 | C12 | C9 | C10 | 180.0° | 180.0° |
| C13 | C12 | C9 | C8 | 0.8° | 0.0° |
| C12 | C13 | H11 | H12 | 120.0° | 120.0° |
| C12 | C13 | H11 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H13 | 120.0° | 120.1° |
| C12 | O1 | N1 | C10 | 0.0° | 0.0° |
| O1 | C12 | C9 | C10 | 0.1° | 0.0° |
| O1 | C12 | C9 | C8 | 179.1° | 180.0° |
| O1 | C12 | C13 | H11 | 0.0° | 0.0° |
| O1 | C12 | C13 | H12 | 120.0° | 120.0° |
| O1 | C12 | C13 | H13 | 120.0° | 120.0° |
| N1 | O1 | C12 | C9 | 0.1° | 0.0° |
| O1 | N1 | C10 | C9 | 0.1° | 0.0° |
| O1 | N1 | C10 | C11 | 179.9° | 180.0° |
| C12 | C9 | C10 | N1 | 0.1° | 0.0° |
| C12 | C9 | C10 | C8 | 179.2° | 180.0° |
| C12 | C9 | C10 | C11 | 179.8° | 180.0° |
| C12 | C9 | C8 | C7 | 47.1° | 64.9° |
| C12 | C9 | C8 | C14 | 130.4° | 115.0° |
| C9 | C12 | C13 | H11 | 179.9° | 180.0° |
| C9 | C12 | C13 | H12 | 60.2° | 60.0° |
| C9 | C12 | C13 | H13 | 59.8° | 60.0° |
| N1 | C10 | C9 | C11 | 180.0° | 180.0° |
| N1 | C10 | C9 | C8 | 179.1° | 180.0° |
| N1 | C10 | C11 | H8 | 0.0° | 90.0° |
| N1 | C10 | C11 | H9 | 120.0° | 150.0° |
| N1 | C10 | C11 | H10 | 120.0° | 30.0° |
| C10 | C9 | C8 | C7 | 133.8° | 115.0° |
| C10 | C9 | C8 | C14 | 48.6° | 65.0° |
| C9 | C10 | C11 | H8 | 179.9° | 90.0° |
| C9 | C10 | C11 | H9 | 60.1° | 30.0° |
| C9 | C10 | C11 | H10 | 60.0° | 150.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.1° |
| C9 | C8 | C7 | C14 | 177.5° | 180.0° |
| C9 | C8 | C7 | C6 | 175.9° | 180.0° |
| C9 | C8 | C14 | C15 | 176.4° | 180.0° |
| C9 | C8 | C7 | H1 | 4.0° | 0.3° |
| C9 | C8 | C14 | H14 | 3.6° | 0.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C8 | C7 | C6 | H1 | 180.0° | 179.6° |
| C7 | C8 | C14 | C15 | 1.2° | 0.1° |
| C8 | C7 | C6 | F | 178.7° | 179.7° |
| C8 | C7 | C6 | C5 | 0.4° | 0.3° |
| C7 | C8 | C14 | H14 | 178.8° | 179.9° |
| C14 | C8 | C7 | C6 | 1.6° | 0.1° |
| C8 | C14 | C15 | H14 | 180.0° | 180.0° |
| C8 | C14 | C15 | C5 | 0.5° | 0.3° |
| C8 | C14 | C15 | CL | 179.3° | 180.0° |
| C14 | C8 | C7 | H1 | 178.4° | 179.7° |
| C7 | C6 | F | C5 | 179.2° | 180.0° |
| C7 | C6 | C5 | C15 | 1.2° | 0.6° |
| C7 | C6 | C5 | N | 174.2° | 179.9° |
| C14 | C15 | C5 | C6 | 1.6° | 0.6° |
| C14 | C15 | C5 | CL | 179.7° | 179.7° |
| C14 | C15 | C5 | N | 173.8° | 179.9° |
| F | C6 | C5 | C15 | 179.7° | 179.4° |
| F | C6 | C5 | N | 4.9° | 0.1° |
| F | C6 | C7 | H1 | 1.3° | 0.0° |
| C6 | C5 | C15 | N | 175.4° | 179.5° |
| C6 | C5 | C15 | CL | 178.1° | 179.7° |
| C6 | C5 | N | C4 | 75.2° | 153.6° |
| C5 | C6 | C7 | H1 | 179.6° | 179.9° |
| C6 | C5 | N | H4 | 104.8° | 26.4° |
| C15 | C5 | N | C4 | 109.7° | 26.9° |
| C15 | C5 | N | H4 | 70.3° | 153.1° |
| C5 | C15 | C14 | H14 | 179.5° | 179.7° |
| CL | C15 | C5 | N | 6.5° | 0.2° |
| CL | C15 | C14 | H14 | 0.7° | 0.0° |
| C5 | N | C4 | H4 | 180.0° | 180.0° |
| C5 | N | C4 | C3 | 28.9° | 109.4° |
| C5 | N | C4 | C16 | 153.9° | 70.9° |
| N | C4 | C3 | C16 | 177.2° | 179.7° |
| N | C4 | C16 | C17 | 4.2° | 0.3° |
| N | C4 | C3 | C2 | 176.1° | 180.0° |
| N | C4 | C16 | C18 | 176.1° | 180.0° |
| N | C4 | C3 | H2 | 3.9° | 0.3° |
| O3 | C17 | C16 | C4 | 1.3° | 6.4° |
| O3 | C17 | C16 | O2 | 179.9° | 180.0° |
| O3 | C17 | C16 | C18 | 179.0° | 173.9° |
| O3 | C17 | O2 | H16 | 0.0° | 0.1° |
| C3 | C4 | C16 | C17 | 178.6° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C3 | C4 | C16 | C18 | 1.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H3 | 179.9° | 180.0° |
| C3 | C4 | N | H4 | 151.1° | 70.6° |
| C4 | C16 | C17 | C18 | 179.7° | 179.7° |
| C4 | C16 | C17 | O2 | 178.7° | 173.6° |
| C16 | C4 | C3 | C2 | 1.1° | 0.3° |
| C4 | C16 | C18 | C1 | 0.2° | 0.1° |
| C16 | C4 | C3 | H2 | 178.9° | 180.0° |
| C16 | C4 | N | H4 | 26.1° | 109.1° |
| C4 | C16 | C18 | H15 | 179.8° | 180.0° |
| C17 | C16 | C18 | C1 | 179.5° | 179.7° |
| C17 | C16 | C18 | H15 | 0.5° | 0.3° |
| C16 | C17 | O2 | H16 | 180.0° | 180.0° |
| O2 | C17 | C16 | C18 | 1.1° | 6.1° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C18 | 0.8° | 0.3° |
| C3 | C2 | C1 | O | 178.2° | 180.0° |
| C16 | C18 | C1 | C2 | 0.8° | 0.2° |
| C16 | C18 | C1 | H15 | 180.0° | 179.9° |
| C16 | C18 | C1 | O | 178.2° | 180.0° |
| C2 | C1 | C18 | O | 179.0° | 179.8° |
| C2 | C1 | O | C | 161.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.7° |
| C2 | C1 | C18 | H15 | 179.2° | 179.7° |
| C18 | C1 | O | C | 17.8° | 179.7° |
| C18 | C1 | C2 | H3 | 179.2° | 179.7° |
| O | C1 | C2 | H3 | 1.8° | 0.0° |
| C1 | O | C | H5 | 180.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| C1 | O | C | H7 | 60.0° | 180.0° |
| O | C1 | C18 | H15 | 1.8° | 0.0° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| O | C | H5 | H7 | 120.0° | 120.0° |
| O | C | H6 | H7 | 120.0° | 120.0° |
| H2 | C3 | C2 | H3 | 0.1° | 0.2° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.1° |
| H11 | C13 | H12 | H13 | 120.0° | 119.9° |
