7IE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C10 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | N1 | sing | 1.46Å | 1.44Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.37Å | 1.36Å | |
| C12 | C3 | doub | 1.35Å | 1.35Å | |
| C12 | C1 | sing | 1.41Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C5 | F2 | sing | 1.40Å | 1.33Å | |
| C5 | F1 | sing | 1.40Å | 1.31Å | |
| O1 | C1 | doub | 1.22Å | 1.18Å | |
| C1 | O2 | sing | 1.35Å | 1.34Å | |
| C2 | O2 | sing | 1.43Å | 1.47Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C10 | C9 | 118.7° | 119.6° |
| CL1 | C10 | N2 | 115.7° | 119.6° |
| C10 | C9 | C8 | 117.0° | 119.1° |
| C9 | C10 | N2 | 125.5° | 120.8° |
| C10 | C9 | H9 | 121.5° | 120.5° |
| C9 | C8 | C7 | 119.6° | 118.5° |
| C8 | C9 | H9 | 121.5° | 120.5° |
| C9 | C8 | H8 | 120.2° | 120.7° |
| C10 | N2 | C11 | 116.2° | 121.7° |
| N2 | C11 | C7 | 122.8° | 120.8° |
| N2 | C11 | H10 | 118.6° | 119.6° |
| C8 | C7 | C11 | 118.8° | 119.2° |
| C8 | C7 | C6 | 120.7° | 120.4° |
| C7 | C8 | H8 | 120.2° | 120.8° |
| C11 | C7 | C6 | 120.4° | 120.5° |
| C7 | C11 | H10 | 118.6° | 119.6° |
| C7 | C6 | N1 | 111.8° | 109.5° |
| C7 | C6 | H6 | 108.9° | 109.4° |
| C7 | C6 | H7 | 108.9° | 109.5° |
| C6 | N1 | C4 | 114.8° | 120.0° |
| C6 | N1 | C3 | 120.3° | 120.0° |
| N1 | C6 | H6 | 108.9° | 109.5° |
| N1 | C6 | H7 | 108.9° | 109.5° |
| C4 | N1 | C3 | 123.9° | 120.0° |
| N1 | C4 | C5 | 109.7° | 109.5° |
| N1 | C4 | H3 | 109.4° | 109.5° |
| N1 | C4 | H4 | 109.4° | 109.5° |
| N1 | C3 | C12 | 128.8° | 127.0° |
| N1 | C3 | C2 | 121.9° | 126.9° |
| C3 | C12 | C1 | 107.7° | 109.7° |
| C12 | C3 | C2 | 109.2° | 106.1° |
| C3 | C12 | H11 | 126.1° | 125.1° |
| C12 | C1 | O1 | 131.1° | 124.5° |
| C12 | C1 | O2 | 109.6° | 111.0° |
| C1 | C12 | H11 | 126.2° | 125.2° |
| C4 | C5 | F2 | 112.0° | 109.5° |
| C4 | C5 | F1 | 106.1° | 109.4° |
| C5 | C4 | H3 | 109.4° | 109.4° |
| C5 | C4 | H4 | 109.4° | 109.5° |
| C4 | C5 | H5 | 108.0° | 109.5° |
| C3 | C2 | O2 | 103.9° | 105.3° |
| C3 | C2 | H1 | 110.9° | 110.3° |
| C3 | C2 | H2 | 110.8° | 110.3° |
| F2 | C5 | F1 | 108.5° | 109.4° |
| F2 | C5 | H5 | 110.9° | 109.5° |
| F1 | C5 | H5 | 111.2° | 109.5° |
| O1 | C1 | O2 | 119.2° | 124.5° |
| C1 | O2 | C2 | 109.2° | 107.9° |
| O2 | C2 | H1 | 110.8° | 110.3° |
| O2 | C2 | H2 | 110.9° | 110.3° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C10 | C9 | N2 | 177.6° | 179.7° |
| CL1 | C10 | C9 | C8 | 179.9° | 179.7° |
| CL1 | C10 | N2 | C11 | 179.6° | 179.7° |
| CL1 | C10 | C9 | H9 | 0.1° | 0.2° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 2.0° | 0.0° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C10 | C9 | C8 | H8 | 178.9° | 180.0° |
| C8 | C9 | C10 | N2 | 2.3° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | C6 | 179.4° | 180.0° |
| C10 | N2 | C11 | C7 | 0.5° | 0.0° |
| N2 | C10 | C9 | H9 | 177.7° | 180.0° |
| C10 | N2 | C11 | H10 | 179.4° | 180.0° |
| N2 | C11 | C7 | C8 | 0.4° | 0.0° |
| N2 | C11 | C7 | H10 | 180.0° | 180.0° |
| N2 | C11 | C7 | C6 | 179.1° | 180.0° |
| C8 | C7 | C11 | C6 | 179.5° | 180.0° |
| C8 | C7 | C6 | N1 | 141.1° | 90.0° |
| C7 | C8 | C9 | H9 | 178.9° | 180.0° |
| C8 | C7 | C6 | H6 | 20.8° | 150.0° |
| C8 | C7 | C6 | H7 | 98.5° | 30.0° |
| C8 | C7 | C11 | H10 | 179.6° | 180.0° |
| C11 | C7 | C6 | N1 | 39.4° | 89.9° |
| C11 | C7 | C8 | H8 | 179.9° | 180.0° |
| C11 | C7 | C6 | H6 | 159.7° | 30.0° |
| C11 | C7 | C6 | H7 | 81.0° | 150.0° |
| C7 | C6 | N1 | H6 | 120.3° | 119.9° |
| C7 | C6 | N1 | H7 | 120.4° | 120.0° |
| C7 | C6 | N1 | C4 | 115.5° | 90.0° |
| C7 | C6 | N1 | C3 | 75.5° | 90.0° |
| C6 | C7 | C8 | H8 | 0.6° | 0.1° |
| C7 | C6 | H6 | H7 | 118.9° | 120.0° |
| C6 | C7 | C11 | H10 | 0.9° | 0.0° |
| C6 | N1 | C4 | C3 | 168.5° | 180.0° |
| C6 | N1 | C3 | C12 | 3.3° | 0.3° |
| C6 | N1 | C4 | C5 | 73.6° | 90.0° |
| C6 | N1 | C3 | C2 | 178.7° | 180.0° |
| C6 | N1 | C4 | H3 | 46.4° | 30.0° |
| C6 | N1 | C4 | H4 | 166.4° | 150.0° |
| N1 | C6 | H6 | H7 | 118.9° | 120.1° |
| C4 | N1 | C3 | C12 | 171.3° | 179.7° |
| N1 | C4 | C5 | H3 | 120.0° | 120.0° |
| N1 | C4 | C5 | H4 | 120.0° | 120.0° |
| C4 | N1 | C3 | C2 | 13.4° | 0.0° |
| N1 | C4 | C5 | F2 | 175.3° | 59.9° |
| N1 | C4 | C5 | F1 | 66.5° | 60.0° |
| N1 | C4 | H3 | H4 | 119.9° | 120.0° |
| N1 | C4 | C5 | H5 | 52.9° | 180.0° |
| C4 | N1 | C6 | H6 | 124.1° | 29.9° |
| C4 | N1 | C6 | H7 | 4.8° | 150.0° |
| N1 | C3 | C12 | C2 | 175.8° | 179.7° |
| N1 | C3 | C12 | C1 | 170.5° | 179.9° |
| C3 | N1 | C4 | C5 | 94.9° | 90.0° |
| N1 | C3 | C2 | O2 | 173.9° | 180.0° |
| C3 | N1 | C4 | H3 | 145.1° | 150.0° |
| C3 | N1 | C4 | H4 | 25.1° | 30.0° |
| C3 | N1 | C6 | H6 | 44.9° | 150.0° |
| C3 | N1 | C6 | H7 | 164.2° | 30.0° |
| N1 | C3 | C2 | H1 | 67.0° | 61.0° |
| N1 | C3 | C2 | H2 | 54.8° | 61.1° |
| N1 | C3 | C12 | H11 | 9.6° | 0.2° |
| C3 | C12 | C1 | H11 | 180.0° | 179.6° |
| C3 | C12 | C1 | O1 | 169.9° | 179.9° |
| C3 | C12 | C1 | O2 | 6.9° | 0.4° |
| C12 | C3 | C2 | O2 | 2.2° | 0.2° |
| C12 | C3 | C2 | H1 | 116.9° | 118.7° |
| C12 | C3 | C2 | H2 | 121.4° | 119.2° |
| C1 | C12 | C3 | C2 | 5.4° | 0.4° |
| C12 | C1 | O1 | O2 | 176.5° | 179.6° |
| C12 | C1 | O2 | C2 | 5.4° | 0.3° |
| C4 | C5 | F2 | F1 | 116.8° | 119.9° |
| C4 | C5 | F2 | H5 | 120.7° | 120.1° |
| C4 | C5 | F1 | H5 | 117.3° | 120.0° |
| C5 | C4 | H3 | H4 | 119.9° | 120.0° |
| C3 | C2 | O2 | C1 | 2.1° | 0.0° |
| C3 | C2 | O2 | H1 | 119.1° | 119.0° |
| C3 | C2 | O2 | H2 | 119.1° | 119.0° |
| C3 | C2 | H1 | H2 | 122.6° | 122.1° |
| C2 | C3 | C12 | H11 | 174.6° | 180.0° |
| F2 | C5 | F1 | H5 | 122.2° | 120.0° |
| F2 | C5 | C4 | H3 | 55.2° | 60.1° |
| F2 | C5 | C4 | H4 | 64.7° | 180.0° |
| F1 | C5 | C4 | H3 | 173.5° | 180.0° |
| F1 | C5 | C4 | H4 | 53.6° | 60.0° |
| O1 | C1 | O2 | C2 | 171.8° | 180.0° |
| O1 | C1 | C12 | H11 | 10.1° | 0.3° |
| C1 | O2 | C2 | H1 | 121.2° | 119.0° |
| C1 | O2 | C2 | H2 | 117.0° | 118.9° |
| O2 | C1 | C12 | H11 | 173.1° | 179.9° |
| O2 | C2 | H1 | H2 | 122.6° | 122.0° |
| H9 | C9 | C8 | H8 | 1.1° | 0.0° |
| H3 | C4 | C5 | H5 | 67.1° | 60.0° |
| H4 | C4 | C5 | H5 | 173.0° | 60.0° |
