A1ETM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C15 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C13 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C1 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.36Å | |
| O2 | C3 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C15 | C14 | 118.5° | 119.9° |
| F3 | C15 | C10 | 118.2° | 120.0° |
| C15 | C14 | C13 | 117.3° | 120.0° |
| C14 | C15 | C10 | 123.3° | 120.0° |
| C15 | C14 | H16 | 121.4° | 120.1° |
| C14 | C13 | F2 | 119.7° | 120.0° |
| C14 | C13 | C12 | 121.1° | 120.0° |
| C13 | C14 | H16 | 121.4° | 120.0° |
| C15 | C10 | C9 | 121.0° | 119.9° |
| C15 | C10 | C11 | 117.7° | 120.1° |
| F2 | C13 | C12 | 119.1° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C13 | C12 | F1 | 119.1° | 120.0° |
| C9 | C10 | C11 | 121.2° | 120.0° |
| C10 | C9 | C1 | 112.7° | 109.5° |
| C10 | C9 | H13 | 108.6° | 109.5° |
| C10 | C9 | H14 | 108.6° | 109.5° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | H15 | 120.1° | 120.0° |
| C9 | C1 | C2 | 117.4° | 120.0° |
| C9 | C1 | O1 | 120.6° | 119.9° |
| C1 | C9 | H13 | 108.7° | 109.4° |
| C1 | C9 | H14 | 108.6° | 109.5° |
| C11 | C12 | F1 | 120.1° | 120.0° |
| C12 | C11 | H15 | 120.1° | 119.9° |
| O2 | C3 | C2 | 119.8° | 120.0° |
| O2 | C3 | N1 | 121.6° | 120.0° |
| C1 | C2 | C3 | 120.7° | 109.5° |
| C2 | C1 | O1 | 121.9° | 120.0° |
| C1 | C2 | H1 | 106.6° | 109.4° |
| C1 | C2 | H2 | 106.6° | 109.4° |
| C2 | C3 | N1 | 118.5° | 120.0° |
| C3 | C2 | H1 | 106.6° | 109.5° |
| C3 | C2 | H2 | 106.6° | 109.5° |
| C3 | N1 | C8 | 122.0° | 120.6° |
| C3 | N1 | C4 | 124.9° | 120.6° |
| C8 | N1 | C4 | 113.1° | 118.8° |
| N1 | C8 | C7 | 110.3° | 108.7° |
| N1 | C8 | H11 | 109.3° | 109.6° |
| N1 | C8 | H12 | 109.2° | 109.7° |
| N1 | C4 | C5 | 110.5° | 108.8° |
| N1 | C4 | H3 | 109.2° | 109.6° |
| N1 | C4 | H4 | 109.2° | 109.7° |
| C8 | C7 | C6 | 110.7° | 109.3° |
| C8 | C7 | H9 | 109.2° | 109.4° |
| C8 | C7 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 109.2° | 109.6° |
| C7 | C8 | H12 | 109.3° | 109.6° |
| C4 | C5 | C6 | 111.1° | 109.3° |
| C5 | C4 | H3 | 109.2° | 109.6° |
| C5 | C4 | H4 | 109.2° | 109.6° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| C4 | C5 | H6 | 109.1° | 109.5° |
| C7 | C6 | C5 | 109.8° | 109.6° |
| C7 | C6 | H7 | 109.4° | 109.4° |
| C7 | C6 | H8 | 109.4° | 109.4° |
| C6 | C7 | H9 | 109.2° | 109.5° |
| C6 | C7 | H10 | 109.1° | 109.6° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C6 | C5 | H6 | 109.1° | 109.5° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.6° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.6° |
| H13 | C9 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C15 | C14 | C10 | 179.5° | 179.9° |
| F3 | C15 | C14 | C13 | 179.9° | 180.0° |
| F3 | C15 | C10 | C9 | 0.9° | 0.0° |
| F3 | C15 | C10 | C11 | 179.9° | 179.7° |
| F3 | C15 | C14 | H16 | 0.1° | 0.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | F2 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C15 | C10 | C9 | 179.6° | 180.0° |
| C14 | C15 | C10 | C11 | 0.7° | 0.2° |
| C13 | C14 | C15 | C10 | 0.5° | 0.1° |
| C14 | C13 | F2 | C12 | 179.7° | 179.7° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | F1 | 179.5° | 179.7° |
| C15 | C10 | C9 | C11 | 178.9° | 179.8° |
| C15 | C10 | C9 | C1 | 164.8° | 80.3° |
| C15 | C10 | C11 | C12 | 0.5° | 0.2° |
| C15 | C10 | C9 | H13 | 44.2° | 159.7° |
| C15 | C10 | C9 | H14 | 74.8° | 39.8° |
| C15 | C10 | C11 | H15 | 179.6° | 179.8° |
| C10 | C15 | C14 | H16 | 179.5° | 180.0° |
| F2 | C13 | C12 | C11 | 179.6° | 180.0° |
| F2 | C13 | C12 | F1 | 0.8° | 0.0° |
| F2 | C13 | C14 | H16 | 0.3° | 0.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | F1 | 179.6° | 180.0° |
| C13 | C12 | C11 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H16 | 179.9° | 179.7° |
| C10 | C9 | C1 | H13 | 120.5° | 120.0° |
| C10 | C9 | C1 | H14 | 120.5° | 120.0° |
| C9 | C10 | C11 | C12 | 179.4° | 180.0° |
| C10 | C9 | C1 | C2 | 99.6° | 179.7° |
| C10 | C9 | C1 | O1 | 77.3° | 0.1° |
| C10 | C9 | H13 | H14 | 118.5° | 120.0° |
| C9 | C10 | C11 | H15 | 0.6° | 0.0° |
| C11 | C10 | C9 | C1 | 16.3° | 99.9° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | F1 | 179.7° | 180.0° |
| C11 | C10 | C9 | H13 | 136.8° | 20.1° |
| C11 | C10 | C9 | H14 | 104.2° | 140.0° |
| C9 | C1 | C2 | O1 | 176.8° | 179.7° |
| C9 | C1 | C2 | C3 | 125.1° | 179.7° |
| C9 | C1 | C2 | H1 | 3.6° | 59.7° |
| C9 | C1 | C2 | H2 | 113.3° | 60.3° |
| C1 | C9 | H13 | H14 | 118.5° | 120.0° |
| F1 | C12 | C11 | H15 | 0.3° | 0.0° |
| O2 | C3 | C2 | C1 | 117.8° | 0.0° |
| O2 | C3 | C2 | N1 | 178.1° | 180.0° |
| O2 | C3 | N1 | C8 | 27.9° | 0.0° |
| O2 | C3 | N1 | C4 | 152.0° | 180.0° |
| O2 | C3 | C2 | H1 | 3.8° | 120.0° |
| O2 | C3 | C2 | H2 | 120.7° | 120.0° |
| C1 | C2 | C3 | H1 | 121.6° | 120.0° |
| C1 | C2 | C3 | H2 | 121.6° | 120.0° |
| C1 | C2 | C3 | N1 | 64.1° | 180.0° |
| C1 | C2 | H1 | H2 | 114.9° | 119.9° |
| C2 | C1 | C9 | H13 | 139.9° | 60.3° |
| C2 | C1 | C9 | H14 | 20.9° | 59.7° |
| C3 | C2 | C1 | O1 | 58.1° | 0.0° |
| C2 | C3 | N1 | C8 | 154.0° | 180.0° |
| C2 | C3 | N1 | C4 | 26.1° | 0.0° |
| C3 | C2 | H1 | H2 | 114.9° | 120.1° |
| O1 | C1 | C2 | H1 | 179.7° | 120.0° |
| O1 | C1 | C2 | H2 | 63.5° | 120.1° |
| O1 | C1 | C9 | H13 | 43.2° | 120.1° |
| O1 | C1 | C9 | H14 | 162.3° | 120.0° |
| C3 | N1 | C8 | C4 | 179.9° | 180.0° |
| C3 | N1 | C8 | C7 | 122.5° | 126.4° |
| C3 | N1 | C4 | C5 | 123.2° | 126.4° |
| N1 | C3 | C2 | H1 | 174.3° | 60.0° |
| N1 | C3 | C2 | H2 | 57.4° | 60.0° |
| C3 | N1 | C4 | H3 | 116.7° | 113.8° |
| C3 | N1 | C4 | H4 | 3.0° | 6.5° |
| C3 | N1 | C8 | H11 | 2.3° | 6.7° |
| C3 | N1 | C8 | H12 | 117.4° | 113.7° |
| N1 | C8 | C7 | H11 | 120.1° | 119.8° |
| N1 | C8 | C7 | H12 | 120.1° | 119.9° |
| C8 | N1 | C4 | C5 | 56.9° | 53.6° |
| N1 | C8 | C7 | C6 | 56.6° | 54.6° |
| C8 | N1 | C4 | H3 | 63.2° | 66.2° |
| C8 | N1 | C4 | H4 | 177.1° | 173.5° |
| N1 | C8 | C7 | H9 | 63.6° | 65.3° |
| N1 | C8 | C7 | H10 | 176.8° | 174.6° |
| N1 | C8 | H11 | H12 | 119.6° | 120.5° |
| C4 | N1 | C8 | C7 | 57.6° | 53.6° |
| N1 | C4 | C5 | H3 | 120.1° | 119.8° |
| N1 | C4 | C5 | H4 | 120.2° | 119.9° |
| N1 | C4 | C5 | C6 | 55.3° | 54.7° |
| N1 | C4 | H3 | H4 | 119.5° | 120.4° |
| N1 | C4 | C5 | H5 | 175.5° | 65.3° |
| N1 | C4 | C5 | H6 | 64.9° | 174.6° |
| C4 | N1 | C8 | H11 | 177.8° | 173.4° |
| C4 | N1 | C8 | H12 | 62.5° | 66.2° |
| C8 | C7 | C6 | H9 | 120.2° | 119.9° |
| C8 | C7 | C6 | H10 | 120.2° | 120.0° |
| C8 | C7 | C6 | C5 | 55.9° | 61.4° |
| C8 | C7 | C6 | H7 | 175.9° | 178.6° |
| C8 | C7 | C6 | H8 | 64.1° | 58.7° |
| C8 | C7 | H9 | H10 | 119.4° | 120.1° |
| C7 | C8 | H11 | H12 | 119.6° | 120.3° |
| C4 | C5 | C6 | C7 | 55.3° | 61.4° |
| C4 | C5 | C6 | H5 | 120.2° | 119.9° |
| C4 | C5 | C6 | H6 | 120.2° | 119.9° |
| C5 | C4 | H3 | H4 | 119.5° | 120.3° |
| C4 | C5 | H5 | H6 | 119.3° | 120.1° |
| C4 | C5 | C6 | H7 | 175.3° | 178.6° |
| C4 | C5 | C6 | H8 | 64.8° | 58.6° |
| C7 | C6 | C5 | H7 | 120.0° | 120.0° |
| C7 | C6 | C5 | H8 | 120.1° | 120.0° |
| C7 | C6 | C5 | H5 | 175.5° | 58.5° |
| C7 | C6 | C5 | H6 | 64.9° | 178.7° |
| C7 | C6 | H7 | H8 | 119.9° | 119.9° |
| C6 | C7 | H9 | H10 | 119.4° | 120.1° |
| C6 | C7 | C8 | H11 | 176.8° | 174.4° |
| C6 | C7 | C8 | H12 | 63.5° | 65.3° |
| C6 | C5 | C4 | H3 | 64.8° | 65.1° |
| C6 | C5 | C4 | H4 | 175.5° | 174.6° |
| C6 | C5 | H5 | H6 | 119.3° | 120.1° |
| C5 | C6 | H7 | H8 | 119.8° | 120.0° |
| C5 | C6 | C7 | H9 | 64.3° | 58.5° |
| C5 | C6 | C7 | H10 | 176.1° | 178.6° |
| H3 | C4 | C5 | H5 | 55.4° | 174.9° |
| H3 | C4 | C5 | H6 | 174.9° | 54.8° |
| H4 | C4 | C5 | H5 | 64.3° | 54.6° |
| H4 | C4 | C5 | H6 | 55.2° | 65.5° |
| H5 | C5 | C6 | H7 | 64.4° | 61.4° |
| H5 | C5 | C6 | H8 | 55.5° | 178.6° |
| H6 | C5 | C6 | H7 | 55.1° | 58.7° |
| H6 | C5 | C6 | H8 | 175.0° | 61.3° |
| H7 | C6 | C7 | H9 | 55.7° | 61.5° |
| H7 | C6 | C7 | H10 | 63.9° | 58.6° |
| H8 | C6 | C7 | H9 | 175.7° | 178.6° |
| H8 | C6 | C7 | H10 | 56.0° | 61.3° |
| H9 | C7 | C8 | H11 | 56.6° | 54.4° |
| H9 | C7 | C8 | H12 | 176.3° | 174.7° |
| H10 | C7 | C8 | H11 | 63.1° | 65.6° |
| H10 | C7 | C8 | H12 | 56.7° | 54.7° |
