IXE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C12 | sing | 1.35Å | 1.49Å | |
| F3 | C13 | sing | 1.35Å | 1.41Å | |
| C13 | C12 | doub | 1.39Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| F1 | C11 | sing | 1.35Å | 1.48Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.36Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.37Å | |
| N3 | C5 | doub | 1.34Å | 1.39Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| N4 | C7 | sing | 1.38Å | 1.34Å | |
| C2 | N1 | sing | 1.40Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| C7 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C8 | doub | 1.42Å | 1.45Å | Aromatic |
| N5 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | N6 | sing | 1.38Å | 1.34Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| N6 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C12 | C13 | 115.2° | 120.0° |
| F2 | C12 | C11 | 122.4° | 119.9° |
| F3 | C13 | C12 | 121.9° | 119.9° |
| F3 | C13 | C14 | 122.2° | 120.0° |
| C12 | C13 | C14 | 115.9° | 120.0° |
| C13 | C12 | C11 | 122.4° | 120.0° |
| C13 | C14 | C9 | 122.9° | 120.0° |
| C13 | C14 | H11 | 118.5° | 120.0° |
| C12 | C11 | F1 | 114.9° | 120.0° |
| C12 | C11 | C10 | 124.1° | 120.1° |
| F1 | C11 | C10 | 121.0° | 119.9° |
| C11 | C10 | C9 | 112.3° | 119.9° |
| C11 | C10 | H10 | 123.9° | 120.0° |
| C14 | C9 | C10 | 122.3° | 119.9° |
| C14 | C9 | N1 | 119.2° | 120.0° |
| C9 | C14 | H11 | 118.5° | 120.0° |
| C6 | N2 | C5 | 117.7° | 121.4° |
| N2 | C6 | C2 | 124.1° | 121.7° |
| N2 | C6 | H6 | 117.9° | 119.2° |
| N2 | C5 | N3 | 118.2° | 121.5° |
| N2 | C5 | C4 | 121.9° | 120.0° |
| C6 | C2 | N1 | 119.4° | 120.2° |
| C6 | C2 | C3 | 119.3° | 119.5° |
| C2 | C6 | H6 | 117.9° | 119.2° |
| C10 | C9 | N1 | 118.4° | 120.0° |
| C9 | C10 | H10 | 123.9° | 120.0° |
| C9 | N1 | C2 | 122.7° | 120.0° |
| C9 | N1 | C1 | 116.7° | 120.0° |
| C5 | N3 | C7 | 121.0° | 120.6° |
| N3 | C5 | C4 | 119.7° | 118.5° |
| N3 | C7 | N4 | 117.6° | 118.6° |
| N3 | C7 | N5 | 120.6° | 122.9° |
| C5 | C4 | C3 | 119.7° | 119.4° |
| C5 | C4 | C8 | 115.4° | 118.6° |
| N4 | C7 | N5 | 121.8° | 118.6° |
| C7 | N4 | H4 | 109.5° | 120.0° |
| C7 | N4 | H5 | 109.5° | 120.1° |
| N1 | C2 | C3 | 121.2° | 120.2° |
| C2 | N1 | C1 | 120.3° | 120.0° |
| C2 | C3 | C4 | 117.2° | 117.9° |
| C2 | C3 | H1 | 121.4° | 121.1° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C1 | H8 | 109.4° | 109.4° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| C7 | N5 | C8 | 121.5° | 121.3° |
| C3 | C4 | C8 | 124.8° | 122.0° |
| C4 | C3 | H1 | 121.4° | 121.1° |
| C4 | C8 | N5 | 121.6° | 118.3° |
| C4 | C8 | N6 | 121.5° | 120.9° |
| N5 | C8 | N6 | 116.9° | 120.9° |
| C8 | N6 | H2 | 109.5° | 120.0° |
| C8 | N6 | H3 | 109.5° | 120.0° |
| H2 | N6 | H3 | 109.4° | 120.0° |
| H4 | N4 | H5 | 109.4° | 119.9° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C12 | C13 | F3 | 1.2° | 0.0° |
| F2 | C12 | C13 | C11 | 180.0° | 180.0° |
| F2 | C12 | C13 | C14 | 176.6° | 179.7° |
| F2 | C12 | C11 | F1 | 0.9° | 0.0° |
| F2 | C12 | C11 | C10 | 177.9° | 180.0° |
| F3 | C13 | C12 | C14 | 177.8° | 179.7° |
| F3 | C13 | C12 | C11 | 178.8° | 180.0° |
| F3 | C13 | C14 | C9 | 177.8° | 179.8° |
| F3 | C13 | C14 | H11 | 2.2° | 0.3° |
| C13 | C12 | C11 | F1 | 179.1° | 180.0° |
| C13 | C12 | C11 | C10 | 2.1° | 0.0° |
| C12 | C13 | C14 | C9 | 4.4° | 0.5° |
| C12 | C13 | C14 | H11 | 175.5° | 180.0° |
| C14 | C13 | C12 | C11 | 3.4° | 0.2° |
| C13 | C14 | C9 | H11 | 180.0° | 179.5° |
| C13 | C14 | C9 | C10 | 4.1° | 0.5° |
| C13 | C14 | C9 | N1 | 179.8° | 179.8° |
| C12 | C11 | F1 | C10 | 178.8° | 180.0° |
| C12 | C11 | C10 | C9 | 1.4° | 0.0° |
| C12 | C11 | C10 | H10 | 178.7° | 180.0° |
| F1 | C11 | C10 | C9 | 180.0° | 180.0° |
| F1 | C11 | C10 | H10 | 0.0° | 0.0° |
| C11 | C10 | C9 | C14 | 2.3° | 0.2° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | N1 | 178.5° | 180.0° |
| C14 | C9 | C10 | N1 | 176.2° | 179.8° |
| C14 | C9 | N1 | C2 | 45.9° | 85.3° |
| C14 | C9 | N1 | C1 | 129.0° | 94.7° |
| C14 | C9 | C10 | H10 | 177.7° | 179.7° |
| N2 | C6 | C2 | H6 | 180.0° | 179.7° |
| C6 | N2 | C5 | N3 | 177.2° | 180.0° |
| C6 | N2 | C5 | C4 | 1.5° | 0.0° |
| N2 | C6 | C2 | N1 | 177.7° | 180.0° |
| N2 | C6 | C2 | C3 | 0.0° | 0.5° |
| C5 | N2 | C6 | C2 | 1.9° | 0.3° |
| N2 | C5 | N3 | C4 | 175.7° | 180.0° |
| N2 | C5 | N3 | C7 | 179.7° | 180.0° |
| N2 | C5 | C4 | C3 | 0.6° | 0.0° |
| N2 | C5 | C4 | C8 | 177.7° | 180.0° |
| C5 | N2 | C6 | H6 | 178.1° | 180.0° |
| C6 | C2 | N1 | C9 | 33.2° | 5.2° |
| C6 | C2 | N1 | C3 | 177.7° | 179.5° |
| C6 | C2 | N1 | C1 | 152.1° | 174.8° |
| C6 | C2 | C3 | C4 | 2.1° | 0.5° |
| C6 | C2 | C3 | H1 | 177.9° | 179.8° |
| C10 | C9 | N1 | C2 | 137.8° | 94.5° |
| C10 | C9 | N1 | C1 | 47.3° | 85.5° |
| C10 | C9 | C14 | H11 | 175.9° | 180.0° |
| C9 | N1 | C2 | C1 | 174.7° | 180.0° |
| C9 | N1 | C2 | C3 | 144.5° | 174.3° |
| C9 | N1 | C1 | H7 | 180.0° | 90.0° |
| C9 | N1 | C1 | H8 | 60.0° | 29.9° |
| C9 | N1 | C1 | H9 | 60.0° | 150.0° |
| N1 | C9 | C10 | H10 | 1.6° | 0.0° |
| N1 | C9 | C14 | H11 | 0.2° | 0.2° |
| C5 | N3 | C7 | N4 | 177.4° | 180.0° |
| C5 | N3 | C7 | N5 | 4.2° | 0.1° |
| N3 | C5 | C4 | C3 | 175.0° | 180.0° |
| N3 | C5 | C4 | C8 | 2.1° | 0.0° |
| C7 | N3 | C5 | C4 | 4.6° | 0.1° |
| N3 | C7 | N4 | N5 | 178.3° | 180.0° |
| N3 | C7 | N5 | C8 | 1.3° | 0.1° |
| N3 | C7 | N4 | H4 | 0.0° | 180.0° |
| N3 | C7 | N4 | H5 | 120.0° | 0.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.3° |
| C5 | C4 | C3 | C8 | 176.8° | 180.0° |
| C5 | C4 | C8 | N5 | 0.7° | 0.0° |
| C5 | C4 | C8 | N6 | 177.2° | 180.0° |
| C5 | C4 | C3 | H1 | 177.6° | 180.0° |
| N4 | C7 | N5 | C8 | 179.6° | 180.0° |
| C7 | N4 | H4 | H5 | 120.0° | 180.0° |
| N1 | C2 | C3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C3 | H1 | 0.2° | 0.3° |
| N1 | C2 | C6 | H6 | 2.3° | 0.3° |
| C2 | N1 | C1 | H7 | 5.0° | 90.0° |
| C2 | N1 | C1 | H8 | 125.0° | 150.0° |
| C2 | N1 | C1 | H9 | 115.0° | 30.0° |
| C3 | C2 | N1 | C1 | 30.3° | 5.7° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | C8 | 179.2° | 179.7° |
| C3 | C2 | C6 | H6 | 180.0° | 179.7° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| N1 | C1 | H7 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| C7 | N5 | C8 | C4 | 1.1° | 0.0° |
| C7 | N5 | C8 | N6 | 176.8° | 179.9° |
| N5 | C7 | N4 | H4 | 178.4° | 0.0° |
| N5 | C7 | N4 | H5 | 61.7° | 179.9° |
| C3 | C4 | C8 | N5 | 177.6° | 180.0° |
| C3 | C4 | C8 | N6 | 0.3° | 0.1° |
| C4 | C8 | N5 | N6 | 177.9° | 180.0° |
| C8 | C4 | C3 | H1 | 0.8° | 0.0° |
| C4 | C8 | N6 | H2 | 177.9° | 0.0° |
| C4 | C8 | N6 | H3 | 62.1° | 180.0° |
| N5 | C8 | N6 | H2 | 0.0° | 180.0° |
| N5 | C8 | N6 | H3 | 120.0° | 0.1° |
| C8 | N6 | H2 | H3 | 120.0° | 180.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
