A1JC9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C12 | sing | 1.40Å | 1.36Å | |
| C12 | F3 | sing | 1.40Å | 1.36Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O1 | sing | 1.43Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.47Å | 1.44Å | |
| N2 | C6 | sing | 1.34Å | 1.33Å | |
| C7 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | O | doub | 1.22Å | 1.27Å | |
| C6 | C3 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.46Å | |
| C4 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | F2 | sing | 1.40Å | 1.33Å | |
| C5 | F1 | sing | 1.40Å | 1.30Å | |
| C5 | F | sing | 1.40Å | 1.30Å | |
| N1 | C | doub | 1.33Å | 1.34Å | Aromatic |
| C | N | sing | 1.38Å | 1.36Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C12 | F3 | 106.0° | 109.4° |
| F4 | C12 | C11 | 109.3° | 109.5° |
| F4 | C12 | C13 | 109.6° | 109.5° |
| F3 | C12 | C11 | 111.1° | 109.5° |
| F3 | C12 | C13 | 109.6° | 109.5° |
| C11 | C12 | C13 | 111.1° | 109.5° |
| C12 | C11 | C10 | 113.8° | 109.5° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C12 | C11 | H10 | 108.4° | 109.5° |
| C12 | C13 | C14 | 110.1° | 109.5° |
| C12 | C13 | H13 | 109.3° | 109.4° |
| C12 | C13 | H12 | 109.3° | 109.4° |
| C11 | C10 | C9 | 108.9° | 109.4° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| C10 | C11 | H10 | 108.4° | 109.5° |
| C11 | C10 | H9 | 109.6° | 109.4° |
| C11 | C10 | H8 | 109.6° | 109.5° |
| C10 | C9 | C14 | 111.1° | 109.5° |
| C10 | C9 | O1 | 107.9° | 109.5° |
| C10 | C9 | C8 | 109.1° | 109.5° |
| C9 | C10 | H9 | 109.6° | 109.5° |
| C9 | C10 | H8 | 109.6° | 109.5° |
| C13 | C14 | C9 | 112.3° | 109.5° |
| C13 | C14 | H14 | 108.8° | 109.5° |
| C13 | C14 | H15 | 108.8° | 109.5° |
| C14 | C13 | H13 | 109.3° | 109.5° |
| C14 | C13 | H12 | 109.3° | 109.5° |
| C14 | C9 | O1 | 108.8° | 109.5° |
| C14 | C9 | C8 | 112.8° | 109.5° |
| C9 | C14 | H14 | 108.8° | 109.5° |
| C9 | C14 | H15 | 108.8° | 109.5° |
| O1 | C9 | C8 | 107.1° | 109.5° |
| C9 | O1 | H7 | 109.5° | 114.0° |
| C9 | C8 | N2 | 114.3° | 109.5° |
| C9 | C8 | H5 | 108.2° | 109.5° |
| C9 | C8 | H6 | 108.3° | 109.5° |
| C8 | N2 | C7 | 123.3° | 125.5° |
| C8 | N2 | C6 | 124.4° | 125.6° |
| N2 | C8 | H5 | 108.2° | 109.5° |
| N2 | C8 | H6 | 108.2° | 109.4° |
| C7 | N2 | C6 | 112.0° | 108.9° |
| N2 | C7 | C2 | 101.6° | 106.2° |
| N2 | C7 | H4 | 111.4° | 110.1° |
| N2 | C7 | H3 | 111.4° | 110.2° |
| N2 | C6 | O | 121.2° | 124.8° |
| N2 | C6 | C3 | 109.8° | 110.4° |
| C7 | C2 | C1 | 126.5° | 134.3° |
| C7 | C2 | C3 | 112.8° | 106.5° |
| C2 | C7 | H4 | 111.4° | 110.1° |
| C2 | C7 | H3 | 111.4° | 110.1° |
| C1 | C2 | C3 | 120.7° | 119.2° |
| C2 | C1 | C | 113.6° | 119.0° |
| C2 | C1 | H2 | 123.2° | 120.5° |
| C2 | C3 | C6 | 103.7° | 108.2° |
| C2 | C3 | C4 | 122.8° | 118.7° |
| C1 | C | N1 | 125.5° | 120.8° |
| C1 | C | N | 120.6° | 119.6° |
| C | C1 | H2 | 123.2° | 120.5° |
| O | C6 | C3 | 128.7° | 124.8° |
| C6 | C3 | C4 | 133.5° | 133.1° |
| C3 | C4 | C5 | 122.7° | 119.8° |
| C3 | C4 | N1 | 116.5° | 120.3° |
| C5 | C4 | N1 | 120.8° | 119.8° |
| C4 | C5 | F2 | 109.9° | 109.5° |
| C4 | C5 | F1 | 110.6° | 109.5° |
| C4 | C5 | F | 115.2° | 109.4° |
| C4 | N1 | C | 120.4° | 121.9° |
| F2 | C5 | F1 | 106.4° | 109.5° |
| F2 | C5 | F | 105.9° | 109.5° |
| F1 | C5 | F | 108.4° | 109.5° |
| N1 | C | N | 113.6° | 119.6° |
| C | N | H1 | 109.5° | 120.0° |
| C | N | H | 109.5° | 120.0° |
| H14 | C14 | H15 | 109.4° | 109.5° |
| H11 | C11 | H10 | 109.5° | 109.5° |
| H4 | C7 | H3 | 109.5° | 110.1° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H9 | C10 | H8 | 109.5° | 109.5° |
| H13 | C13 | H12 | 109.5° | 109.5° |
| H1 | N | H | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C12 | F3 | C11 | 118.6° | 120.0° |
| F4 | C12 | F3 | C13 | 118.2° | 120.0° |
| F4 | C12 | C11 | C13 | 121.1° | 120.0° |
| F4 | C12 | C11 | C10 | 178.6° | 180.0° |
| F4 | C12 | C13 | C14 | 177.6° | 180.0° |
| F4 | C12 | C11 | H11 | 58.0° | 60.0° |
| F4 | C12 | C11 | H10 | 60.7° | 60.0° |
| F4 | C12 | C13 | H13 | 62.3° | 60.0° |
| F4 | C12 | C13 | H12 | 57.5° | 59.9° |
| F3 | C12 | C11 | C13 | 122.3° | 120.0° |
| F3 | C12 | C11 | C10 | 64.7° | 60.0° |
| F3 | C12 | C13 | C14 | 66.4° | 60.0° |
| F3 | C12 | C11 | H11 | 174.7° | 60.0° |
| F3 | C12 | C11 | H10 | 55.9° | 180.0° |
| F3 | C12 | C13 | H13 | 53.7° | 180.0° |
| F3 | C12 | C13 | H12 | 173.5° | 60.0° |
| C12 | C11 | C10 | H11 | 120.7° | 120.0° |
| C12 | C11 | C10 | H10 | 120.6° | 120.0° |
| C12 | C11 | C10 | C9 | 54.3° | 60.0° |
| C11 | C12 | C13 | C14 | 56.7° | 60.0° |
| C12 | C11 | H11 | H10 | 118.1° | 120.0° |
| C12 | C11 | C10 | H9 | 174.2° | 180.0° |
| C12 | C11 | C10 | H8 | 65.6° | 60.0° |
| C11 | C12 | C13 | H13 | 176.8° | 60.0° |
| C11 | C12 | C13 | H12 | 63.4° | 180.0° |
| C13 | C12 | C11 | C10 | 57.6° | 60.0° |
| C12 | C13 | C14 | H13 | 120.1° | 120.0° |
| C12 | C13 | C14 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | C9 | 56.9° | 60.0° |
| C12 | C13 | C14 | H14 | 63.6° | 180.0° |
| C12 | C13 | C14 | H15 | 177.3° | 60.0° |
| C13 | C12 | C11 | H11 | 63.1° | 180.0° |
| C13 | C12 | C11 | H10 | 178.2° | 60.0° |
| C12 | C13 | H13 | H12 | 119.7° | 119.9° |
| C11 | C10 | C9 | H9 | 119.9° | 119.9° |
| C11 | C10 | C9 | H8 | 119.9° | 120.0° |
| C11 | C10 | C9 | C14 | 52.2° | 60.0° |
| C11 | C10 | C9 | O1 | 66.9° | 60.0° |
| C11 | C10 | C9 | C8 | 177.1° | 180.0° |
| C10 | C11 | H11 | H10 | 118.0° | 120.0° |
| C11 | C10 | H9 | H8 | 120.2° | 120.0° |
| C10 | C9 | C14 | C13 | 55.3° | 60.1° |
| C10 | C9 | C14 | O1 | 118.6° | 120.0° |
| C10 | C9 | C14 | C8 | 122.8° | 120.0° |
| C10 | C9 | O1 | C8 | 117.3° | 120.0° |
| C10 | C9 | C8 | N2 | 168.4° | 55.0° |
| C10 | C9 | C14 | H14 | 65.1° | 180.0° |
| C10 | C9 | C14 | H15 | 175.7° | 60.0° |
| C9 | C10 | C11 | H11 | 66.4° | 180.0° |
| C9 | C10 | C11 | H10 | 174.9° | 60.0° |
| C10 | C9 | C8 | H5 | 70.9° | 65.0° |
| C10 | C9 | C8 | H6 | 47.7° | 175.0° |
| C9 | C10 | H9 | H8 | 120.3° | 120.1° |
| C10 | C9 | O1 | H7 | 180.0° | 60.1° |
| C13 | C14 | C9 | H14 | 120.4° | 120.0° |
| C13 | C14 | C9 | H15 | 120.4° | 120.1° |
| C13 | C14 | C9 | O1 | 63.3° | 60.0° |
| C13 | C14 | C9 | C8 | 178.1° | 180.0° |
| C13 | C14 | H14 | H15 | 118.7° | 120.0° |
| C14 | C13 | H13 | H12 | 119.7° | 120.1° |
| C14 | C9 | O1 | C8 | 122.1° | 120.0° |
| C14 | C9 | C8 | N2 | 44.5° | 175.0° |
| C9 | C14 | H14 | H15 | 118.7° | 120.0° |
| C14 | C9 | C8 | H5 | 165.2° | 55.0° |
| C14 | C9 | C8 | H6 | 76.2° | 65.0° |
| C14 | C9 | C10 | H9 | 172.2° | 180.0° |
| C14 | C9 | C10 | H8 | 67.7° | 60.0° |
| C9 | C14 | C13 | H13 | 176.9° | 60.0° |
| C9 | C14 | C13 | H12 | 63.2° | 180.0° |
| C14 | C9 | O1 | H7 | 59.5° | 179.9° |
| O1 | C9 | C8 | N2 | 75.1° | 65.0° |
| O1 | C9 | C14 | H14 | 176.3° | 60.0° |
| O1 | C9 | C14 | H15 | 57.2° | 180.0° |
| O1 | C9 | C8 | H5 | 45.6° | 175.0° |
| O1 | C9 | C8 | H6 | 164.2° | 55.0° |
| O1 | C9 | C10 | H9 | 53.1° | 59.9° |
| O1 | C9 | C10 | H8 | 173.2° | 180.0° |
| C9 | C8 | N2 | H5 | 120.7° | 120.0° |
| C9 | C8 | N2 | H6 | 120.7° | 120.0° |
| C9 | C8 | N2 | C7 | 64.2° | 90.0° |
| C9 | C8 | N2 | C6 | 122.3° | 90.0° |
| C8 | C9 | C14 | H14 | 57.6° | 60.0° |
| C8 | C9 | C14 | H15 | 61.5° | 60.0° |
| C9 | C8 | H5 | H6 | 117.8° | 120.0° |
| C8 | C9 | C10 | H9 | 63.0° | 60.0° |
| C8 | C9 | C10 | H8 | 57.2° | 60.0° |
| C8 | C9 | O1 | H7 | 62.7° | 59.9° |
| C8 | N2 | C7 | C6 | 174.2° | 180.0° |
| C8 | N2 | C7 | C2 | 178.1° | 180.0° |
| C8 | N2 | C6 | O | 7.6° | 0.0° |
| C8 | N2 | C6 | C3 | 177.8° | 180.0° |
| C8 | N2 | C7 | H4 | 63.2° | 60.8° |
| C8 | N2 | C7 | H3 | 59.4° | 60.8° |
| N2 | C8 | H5 | H6 | 117.8° | 120.0° |
| N2 | C7 | C2 | H4 | 118.7° | 119.2° |
| N2 | C7 | C2 | H3 | 118.7° | 119.3° |
| N2 | C7 | C2 | C1 | 177.5° | 180.0° |
| N2 | C7 | C2 | C3 | 2.7° | 0.0° |
| C7 | N2 | C6 | O | 178.2° | 180.0° |
| C7 | N2 | C6 | C3 | 3.7° | 0.0° |
| N2 | C7 | H4 | H3 | 123.7° | 121.7° |
| C7 | N2 | C8 | H5 | 56.5° | 30.0° |
| C7 | N2 | C8 | H6 | 175.1° | 150.0° |
| C6 | N2 | C7 | C2 | 3.8° | 0.0° |
| N2 | C6 | C3 | C2 | 1.7° | 0.0° |
| N2 | C6 | O | C3 | 173.4° | 180.0° |
| N2 | C6 | C3 | C4 | 178.6° | 180.0° |
| C6 | N2 | C7 | H4 | 122.6° | 119.1° |
| C6 | N2 | C7 | H3 | 114.8° | 119.2° |
| C6 | N2 | C8 | H5 | 117.0° | 150.0° |
| C6 | N2 | C8 | H6 | 1.6° | 30.0° |
| C7 | C2 | C1 | C3 | 179.7° | 180.0° |
| C7 | C2 | C1 | C | 178.5° | 179.8° |
| C7 | C2 | C3 | C6 | 0.8° | 0.0° |
| C7 | C2 | C3 | C4 | 176.6° | 180.0° |
| C2 | C7 | H4 | H3 | 123.7° | 121.6° |
| C7 | C2 | C1 | H2 | 1.5° | 0.0° |
| C2 | C1 | C | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C6 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 3.2° | 0.1° |
| C2 | C1 | C | N1 | 7.4° | 0.1° |
| C2 | C1 | C | N | 178.2° | 179.8° |
| C1 | C2 | C7 | H4 | 58.8° | 60.8° |
| C1 | C2 | C7 | H3 | 63.8° | 60.7° |
| C3 | C2 | C1 | C | 1.8° | 0.2° |
| C2 | C3 | C6 | O | 175.8° | 180.0° |
| C2 | C3 | C6 | C4 | 176.9° | 179.9° |
| C2 | C3 | C4 | C5 | 175.8° | 180.0° |
| C2 | C3 | C4 | N1 | 3.1° | 0.3° |
| C3 | C2 | C7 | H4 | 121.4° | 119.2° |
| C3 | C2 | C7 | H3 | 116.0° | 119.3° |
| C3 | C2 | C1 | H2 | 178.2° | 180.0° |
| C1 | C | N1 | C4 | 7.9° | 0.1° |
| C1 | C | N1 | N | 174.7° | 179.9° |
| C1 | C | N | H1 | 175.0° | 180.0° |
| C1 | C | N | H | 65.0° | 0.0° |
| O | C6 | C3 | C4 | 7.3° | 0.0° |
| C6 | C3 | C4 | C5 | 0.6° | 0.1° |
| C6 | C3 | C4 | N1 | 179.5° | 179.7° |
| C3 | C4 | C5 | N1 | 178.9° | 179.7° |
| C3 | C4 | C5 | F2 | 61.2° | 175.3° |
| C3 | C4 | C5 | F1 | 178.4° | 55.3° |
| C3 | C4 | C5 | F | 58.3° | 64.7° |
| C3 | C4 | N1 | C | 2.1° | 0.3° |
| C4 | C5 | F2 | F1 | 119.8° | 120.0° |
| C4 | C5 | F2 | F | 125.0° | 120.0° |
| C4 | C5 | F1 | F | 127.2° | 120.0° |
| C5 | C4 | N1 | C | 178.9° | 180.0° |
| N1 | C4 | C5 | F2 | 117.8° | 5.0° |
| N1 | C4 | C5 | F1 | 0.6° | 125.0° |
| N1 | C4 | C5 | F | 122.8° | 115.0° |
| C4 | N1 | C | N | 177.5° | 180.0° |
| F2 | C5 | F1 | F | 113.4° | 120.0° |
| N1 | C | C1 | H2 | 172.6° | 180.0° |
| N1 | C | N | H1 | 0.0° | 0.0° |
| N1 | C | N | H | 120.0° | 180.0° |
| N | C | C1 | H2 | 1.8° | 0.0° |
| C | N | H1 | H | 120.0° | 180.0° |
| H14 | C14 | C13 | H13 | 56.5° | 60.0° |
| H14 | C14 | C13 | H12 | 176.3° | 60.0° |
| H15 | C14 | C13 | H13 | 62.6° | 180.0° |
| H15 | C14 | C13 | H12 | 57.2° | 60.0° |
| H11 | C11 | C10 | H9 | 53.6° | 60.0° |
| H11 | C11 | C10 | H8 | 173.7° | 60.0° |
| H10 | C11 | C10 | H9 | 65.1° | 60.0° |
| H10 | C11 | C10 | H8 | 55.0° | 180.0° |
