JA3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C | O | sing | 1.36Å | 1.38Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| C2 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | F | sing | 1.35Å | 1.34Å | |
| C6 | N | doub | 1.32Å | 1.35Å | Aromatic |
| N | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C8 | C9 | 119.0° | 119.9° |
| F1 | C8 | C7 | 118.0° | 120.0° |
| C9 | C8 | C7 | 122.9° | 120.1° |
| C8 | C9 | C10 | 122.6° | 119.9° |
| C8 | C9 | C12 | 117.6° | 120.1° |
| C8 | C7 | C1 | 119.0° | 120.0° |
| C8 | C7 | H7 | 120.5° | 120.0° |
| C10 | C9 | C12 | 119.8° | 119.9° |
| C9 | C10 | C11 | 112.3° | 109.4° |
| C9 | C10 | H101 | 108.8° | 109.4° |
| C9 | C10 | H102 | 108.8° | 109.5° |
| C9 | C12 | C | 121.0° | 120.0° |
| C9 | C12 | H12 | 119.5° | 119.9° |
| C11 | C10 | H101 | 108.7° | 109.5° |
| C11 | C10 | H102 | 108.7° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.4° |
| C10 | C11 | H112 | 109.5° | 109.4° |
| C10 | C11 | H113 | 109.4° | 109.5° |
| C12 | C | O | 122.3° | 120.1° |
| C12 | C | C1 | 119.0° | 119.9° |
| C | C12 | H12 | 119.5° | 120.0° |
| O | C | C1 | 118.6° | 120.0° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C7 | 120.5° | 119.8° |
| C | C1 | O1 | 119.3° | 120.1° |
| C7 | C1 | O1 | 120.2° | 120.1° |
| C1 | C7 | H7 | 120.5° | 120.0° |
| C1 | O1 | C2 | 114.7° | 118.0° |
| O1 | C2 | C6 | 118.1° | 120.5° |
| O1 | C2 | C3 | 121.5° | 120.5° |
| C6 | C2 | C3 | 120.3° | 119.1° |
| C2 | C6 | F | 117.7° | 119.7° |
| C2 | C6 | N | 121.9° | 120.6° |
| C2 | C3 | C4 | 118.5° | 118.4° |
| C2 | C3 | H3 | 120.7° | 120.8° |
| F | C6 | N | 120.4° | 119.7° |
| C6 | N | C5 | 117.6° | 121.7° |
| N | C5 | C4 | 123.3° | 120.9° |
| N | C5 | H5 | 118.3° | 119.5° |
| C5 | C4 | C3 | 118.3° | 119.3° |
| C4 | C5 | H5 | 118.3° | 119.5° |
| C5 | C4 | H4 | 120.9° | 120.4° |
| C4 | C3 | H3 | 120.8° | 120.8° |
| C3 | C4 | H4 | 120.8° | 120.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C8 | C9 | C7 | 176.4° | 179.8° |
| F1 | C8 | C9 | C10 | 3.4° | 0.0° |
| F1 | C8 | C9 | C12 | 178.5° | 180.0° |
| F1 | C8 | C7 | C1 | 178.3° | 179.8° |
| F1 | C8 | C7 | H7 | 1.8° | 0.0° |
| C8 | C9 | C10 | C12 | 178.0° | 180.0° |
| C8 | C9 | C10 | C11 | 76.8° | 80.0° |
| C8 | C9 | C12 | C | 0.1° | 0.0° |
| C9 | C8 | C7 | C1 | 1.8° | 0.5° |
| C9 | C8 | C7 | H7 | 178.2° | 179.8° |
| C8 | C9 | C10 | H101 | 162.8° | 40.0° |
| C8 | C9 | C10 | H102 | 43.6° | 160.0° |
| C8 | C9 | C12 | H12 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 179.8° | 179.8° |
| C7 | C8 | C9 | C12 | 2.2° | 0.2° |
| C8 | C7 | C1 | C | 0.6° | 0.5° |
| C8 | C7 | C1 | H7 | 180.0° | 179.8° |
| C8 | C7 | C1 | O1 | 177.2° | 179.7° |
| C9 | C10 | C11 | H101 | 120.4° | 119.9° |
| C9 | C10 | C11 | H102 | 120.4° | 120.0° |
| C10 | C9 | C12 | C | 178.2° | 180.0° |
| C9 | C10 | H101 | H102 | 118.7° | 120.0° |
| C10 | C9 | C12 | H12 | 1.8° | 0.0° |
| C9 | C10 | C11 | H111 | 180.0° | 179.9° |
| C9 | C10 | C11 | H112 | 60.0° | 60.0° |
| C9 | C10 | C11 | H113 | 60.0° | 60.0° |
| C12 | C9 | C10 | C11 | 101.2° | 100.1° |
| C9 | C12 | C | H12 | 180.0° | 180.0° |
| C9 | C12 | C | O | 174.8° | 180.0° |
| C9 | C12 | C | C1 | 2.2° | 0.0° |
| C12 | C9 | C10 | H101 | 19.2° | 140.0° |
| C12 | C9 | C10 | H102 | 138.4° | 20.0° |
| C11 | C10 | H101 | H102 | 118.7° | 120.1° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 119.9° | 120.0° |
| C12 | C | O | C1 | 177.0° | 180.0° |
| C12 | C | C1 | C7 | 2.5° | 0.3° |
| C12 | C | C1 | O1 | 175.3° | 180.0° |
| C12 | C | O | H | 180.0° | 90.0° |
| O | C | C1 | C7 | 174.5° | 179.7° |
| O | C | C1 | O1 | 7.7° | 0.0° |
| O | C | C12 | H12 | 5.2° | 0.0° |
| C | C1 | C7 | O1 | 177.8° | 179.8° |
| C | C1 | O1 | C2 | 87.3° | 174.7° |
| C | C1 | C7 | H7 | 179.4° | 179.7° |
| C1 | C | C12 | H12 | 177.8° | 180.0° |
| C1 | C | O | H | 3.1° | 90.0° |
| C7 | C1 | O1 | C2 | 94.9° | 5.1° |
| C1 | O1 | C2 | C6 | 175.1° | 86.3° |
| C1 | O1 | C2 | C3 | 0.9° | 94.0° |
| O1 | C1 | C7 | H7 | 2.8° | 0.1° |
| O1 | C2 | C6 | C3 | 176.1° | 179.7° |
| O1 | C2 | C6 | F | 3.9° | 0.0° |
| O1 | C2 | C6 | N | 178.2° | 180.0° |
| O1 | C2 | C3 | C4 | 175.5° | 179.8° |
| O1 | C2 | C3 | H3 | 4.5° | 0.0° |
| C2 | C6 | F | N | 177.9° | 179.9° |
| C2 | C6 | N | C5 | 2.7° | 0.0° |
| C6 | C2 | C3 | C4 | 0.5° | 0.5° |
| C6 | C2 | C3 | H3 | 179.5° | 179.7° |
| C3 | C2 | C6 | F | 180.0° | 179.7° |
| C3 | C2 | C6 | N | 2.1° | 0.2° |
| C2 | C3 | C4 | C5 | 2.3° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 177.7° | 179.7° |
| F | C6 | N | C5 | 179.5° | 180.0° |
| C6 | N | C5 | C4 | 0.8° | 0.0° |
| C6 | N | C5 | H5 | 179.2° | 180.0° |
| N | C5 | C4 | H5 | 180.0° | 180.0° |
| N | C5 | C4 | C3 | 1.7° | 0.3° |
| N | C5 | C4 | H4 | 178.3° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 177.7° | 179.7° |
| C3 | C4 | C5 | H5 | 178.3° | 179.7° |
| H101 | C10 | C11 | H111 | 59.6° | 60.0° |
| H101 | C10 | C11 | H112 | 179.6° | 180.0° |
| H101 | C10 | C11 | H113 | 60.4° | 59.9° |
| H102 | C10 | C11 | H111 | 59.6° | 60.0° |
| H102 | C10 | C11 | H112 | 60.5° | 60.0° |
| H102 | C10 | C11 | H113 | 179.6° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 2.3° | 0.1° |
| H5 | C5 | C4 | H4 | 1.7° | 0.1° |
