E2N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| F1 | C12 | sing | 1.40Å | 1.38Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O3 | C4 | doub | 1.22Å | 1.26Å | |
| C7 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O4 | sing | 1.36Å | 1.40Å | |
| C6 | O4 | sing | 1.43Å | 1.40Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C12 | F2 | sing | 1.40Å | 1.37Å | |
| C12 | F3 | sing | 1.40Å | 1.37Å | |
| C4 | O2 | sing | 1.35Å | 1.27Å | |
| C4 | C3 | sing | 1.47Å | 1.53Å | |
| C5 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.31Å | Aromatic |
| C3 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | N2 | sing | 1.40Å | 1.33Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.30Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C9 | C10 | C11 | 119.7° | 120.1° |
| C10 | C9 | H7 | 120.0° | 120.0° |
| C9 | C10 | H9 | 120.1° | 119.9° |
| C9 | C8 | C7 | 120.2° | 119.9° |
| C9 | C8 | H6 | 119.9° | 120.0° |
| C8 | C9 | H7 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C10 | C11 | C13 | 120.6° | 120.1° |
| C11 | C10 | H9 | 120.2° | 120.0° |
| C8 | C7 | C13 | 120.0° | 119.9° |
| C8 | C7 | O4 | 120.4° | 120.1° |
| C7 | C8 | H6 | 119.9° | 120.0° |
| F1 | C12 | C11 | 108.5° | 109.5° |
| F1 | C12 | F2 | 112.1° | 109.5° |
| F1 | C12 | F3 | 109.0° | 109.5° |
| C12 | C11 | C13 | 119.9° | 119.9° |
| C11 | C12 | F2 | 109.4° | 109.5° |
| C11 | C12 | F3 | 108.4° | 109.4° |
| C11 | C13 | C7 | 119.6° | 119.9° |
| C11 | C13 | H11 | 120.2° | 120.1° |
| O3 | C4 | O2 | 120.3° | 120.0° |
| O3 | C4 | C3 | 120.2° | 120.0° |
| C13 | C7 | O4 | 119.7° | 120.0° |
| C7 | C13 | H11 | 120.2° | 120.0° |
| C7 | O4 | C6 | 114.4° | 117.0° |
| O4 | C6 | C5 | 108.4° | 109.5° |
| O4 | C6 | H4 | 109.7° | 109.4° |
| O4 | C6 | H5 | 109.7° | 109.5° |
| C6 | C5 | C3 | 127.1° | 126.3° |
| C6 | C5 | N1 | 125.6° | 126.2° |
| C5 | C6 | H4 | 109.7° | 109.4° |
| C5 | C6 | H5 | 109.7° | 109.5° |
| F2 | C12 | F3 | 109.3° | 109.5° |
| O2 | C4 | C3 | 119.5° | 120.0° |
| C4 | O2 | H10 | 109.5° | 117.0° |
| C4 | C3 | C5 | 128.9° | 126.5° |
| C4 | C3 | C2 | 126.1° | 126.5° |
| C3 | C5 | N1 | 107.3° | 107.5° |
| C5 | C3 | C2 | 105.1° | 107.1° |
| C5 | N1 | C1 | 125.4° | 125.7° |
| C5 | N1 | N2 | 109.7° | 108.7° |
| C3 | C2 | N2 | 106.8° | 107.9° |
| C3 | C2 | O1 | 126.6° | 126.0° |
| C1 | N1 | N2 | 125.0° | 125.7° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | N2 | C2 | 111.2° | 108.9° |
| N2 | C2 | O1 | 126.7° | 126.1° |
| C2 | O1 | H12 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.1° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C11 | C13 | 0.1° | 0.1° |
| C10 | C9 | C8 | H6 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C13 | 0.4° | 0.0° |
| C9 | C8 | C7 | O4 | 179.9° | 179.7° |
| C8 | C9 | C10 | H9 | 179.9° | 179.9° |
| C10 | C11 | C12 | F1 | 4.2° | 120.0° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C13 | C7 | 0.0° | 0.1° |
| C10 | C11 | C12 | F2 | 126.8° | 0.0° |
| C10 | C11 | C12 | F3 | 114.0° | 120.0° |
| C11 | C10 | C9 | H7 | 179.9° | 180.0° |
| C10 | C11 | C13 | H11 | 180.0° | 179.7° |
| C8 | C7 | C13 | C11 | 0.3° | 0.1° |
| C8 | C7 | C13 | O4 | 179.5° | 179.7° |
| C8 | C7 | O4 | C6 | 10.3° | 0.2° |
| C7 | C8 | C9 | H7 | 179.8° | 180.0° |
| C8 | C7 | C13 | H11 | 179.7° | 179.8° |
| F1 | C12 | C11 | F2 | 122.6° | 120.0° |
| F1 | C12 | C11 | F3 | 118.3° | 120.0° |
| F1 | C12 | C11 | C13 | 176.0° | 60.0° |
| F1 | C12 | F2 | F3 | 121.0° | 120.0° |
| C12 | C11 | C13 | C7 | 179.7° | 179.9° |
| C11 | C12 | F2 | F3 | 118.6° | 120.0° |
| C12 | C11 | C10 | H9 | 0.1° | 0.0° |
| C12 | C11 | C13 | H11 | 0.3° | 0.3° |
| C11 | C13 | C7 | H11 | 180.0° | 179.8° |
| C11 | C13 | C7 | O4 | 179.8° | 179.8° |
| C13 | C11 | C12 | F2 | 53.4° | 180.0° |
| C13 | C11 | C12 | F3 | 65.7° | 60.0° |
| C13 | C11 | C10 | H9 | 179.8° | 180.0° |
| O3 | C4 | O2 | C3 | 178.4° | 180.0° |
| O3 | C4 | C3 | C5 | 11.9° | 90.0° |
| O3 | C4 | C3 | C2 | 167.2° | 90.0° |
| O3 | C4 | O2 | H10 | 0.0° | 0.1° |
| C13 | C7 | O4 | C6 | 170.2° | 180.0° |
| C13 | C7 | C8 | H6 | 179.7° | 180.0° |
| C7 | O4 | C6 | C5 | 152.2° | 180.0° |
| C7 | O4 | C6 | H4 | 88.0° | 60.1° |
| C7 | O4 | C6 | H5 | 32.3° | 60.0° |
| O4 | C7 | C8 | H6 | 0.1° | 0.2° |
| O4 | C7 | C13 | H11 | 0.2° | 0.0° |
| O4 | C6 | C5 | H4 | 119.8° | 119.9° |
| O4 | C6 | C5 | H5 | 119.8° | 120.0° |
| O4 | C6 | C5 | C3 | 117.2° | 89.9° |
| O4 | C6 | C5 | N1 | 63.2° | 90.0° |
| O4 | C6 | H4 | H5 | 120.5° | 120.0° |
| C6 | C5 | C3 | C4 | 0.9° | 0.1° |
| C6 | C5 | C3 | N1 | 179.6° | 179.9° |
| C6 | C5 | C3 | C2 | 179.8° | 180.0° |
| C6 | C5 | N1 | C1 | 0.3° | 0.0° |
| C6 | C5 | N1 | N2 | 179.6° | 180.0° |
| C5 | C6 | H4 | H5 | 120.5° | 120.0° |
| O2 | C4 | C3 | C5 | 169.6° | 90.0° |
| O2 | C4 | C3 | C2 | 11.2° | 90.0° |
| C4 | C3 | C5 | C2 | 179.3° | 180.0° |
| C4 | C3 | C5 | N1 | 179.5° | 180.0° |
| C4 | C3 | C2 | N2 | 179.7° | 180.0° |
| C4 | C3 | C2 | O1 | 0.8° | 0.3° |
| C3 | C4 | O2 | H10 | 178.5° | 179.9° |
| C3 | C5 | N1 | C1 | 179.9° | 180.0° |
| C3 | C5 | N1 | N2 | 0.0° | 0.0° |
| C5 | C3 | C2 | N2 | 0.4° | 0.0° |
| C5 | C3 | C2 | O1 | 179.9° | 179.7° |
| C3 | C5 | C6 | H4 | 2.6° | 30.0° |
| C3 | C5 | C6 | H5 | 122.9° | 150.1° |
| N1 | C5 | C3 | C2 | 0.2° | 0.0° |
| C5 | N1 | C1 | N2 | 179.9° | 180.0° |
| C5 | N1 | N2 | C2 | 0.3° | 0.0° |
| C5 | N1 | C1 | H1 | 179.8° | 90.0° |
| C5 | N1 | C1 | H2 | 59.9° | 30.0° |
| C5 | N1 | C1 | H3 | 60.2° | 150.0° |
| N1 | C5 | C6 | H4 | 176.9° | 150.0° |
| N1 | C5 | C6 | H5 | 56.6° | 30.0° |
| C3 | C2 | N2 | N1 | 0.4° | 0.0° |
| C3 | C2 | N2 | O1 | 179.5° | 179.7° |
| C3 | C2 | O1 | H12 | 179.4° | 90.3° |
| C1 | N1 | N2 | C2 | 179.8° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| N1 | N2 | C2 | O1 | 179.9° | 179.7° |
| N2 | N1 | C1 | H1 | 0.0° | 90.0° |
| N2 | N1 | C1 | H2 | 120.0° | 150.1° |
| N2 | N1 | C1 | H3 | 120.0° | 30.0° |
| N2 | C2 | O1 | H12 | 0.0° | 90.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H6 | C8 | C9 | H7 | 0.2° | 0.0° |
| H7 | C9 | C10 | H9 | 0.1° | 0.0° |
