EI2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C13 | sing | 1.40Å | 1.32Å | |
| F | C13 | sing | 1.40Å | 1.32Å | |
| C13 | F1 | sing | 1.40Å | 1.32Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.35Å | |
| N1 | C8 | sing | 1.40Å | 1.36Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C16 | sing | 1.39Å | 1.47Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C17 | N | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C13 | F | 109.7° | 109.4° |
| F2 | C13 | F1 | 109.9° | 109.4° |
| F2 | C13 | C12 | 110.0° | 109.5° |
| F | C13 | F1 | 109.5° | 109.5° |
| F | C13 | C12 | 108.7° | 109.5° |
| F1 | C13 | C12 | 109.1° | 109.5° |
| C13 | C12 | C14 | 119.7° | 119.9° |
| C13 | C12 | C11 | 120.1° | 119.9° |
| C14 | C12 | C11 | 120.2° | 120.2° |
| C12 | C14 | C15 | 119.7° | 120.1° |
| C12 | C14 | H12 | 120.1° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.1° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C14 | C15 | C9 | 120.5° | 119.9° |
| C14 | C15 | H6 | 119.8° | 120.0° |
| C15 | C14 | H12 | 120.1° | 120.0° |
| C11 | C10 | C9 | 120.3° | 119.9° |
| C11 | C10 | H5 | 119.9° | 120.1° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C15 | C9 | C10 | 119.4° | 119.9° |
| C15 | C9 | N1 | 121.6° | 120.0° |
| C9 | C15 | H6 | 119.7° | 120.1° |
| C10 | C9 | N1 | 119.0° | 120.1° |
| C9 | C10 | H5 | 119.9° | 120.0° |
| C9 | N1 | C8 | 124.9° | 119.9° |
| C9 | N1 | H1 | 117.5° | 120.0° |
| N1 | C8 | C7 | 124.6° | 120.1° |
| N1 | C8 | C16 | 119.5° | 120.0° |
| C8 | N1 | H1 | 117.5° | 120.1° |
| C8 | C7 | C6 | 121.5° | 119.9° |
| C7 | C8 | C16 | 115.9° | 120.0° |
| C8 | C7 | H4 | 119.3° | 120.1° |
| C7 | C6 | C5 | 123.5° | 120.1° |
| C7 | C6 | H3 | 118.3° | 120.0° |
| C6 | C7 | H4 | 119.2° | 120.0° |
| C8 | C16 | C17 | 128.8° | 131.2° |
| C8 | C16 | C4 | 120.8° | 119.9° |
| C6 | C5 | C4 | 117.9° | 120.2° |
| C6 | C5 | H2 | 121.1° | 119.9° |
| C5 | C6 | H3 | 118.3° | 119.9° |
| C17 | C16 | C4 | 110.4° | 108.9° |
| C16 | C17 | N | 101.7° | 107.7° |
| C16 | C17 | H7 | 111.4° | 109.3° |
| C16 | C17 | H8 | 111.4° | 110.4° |
| C16 | C4 | C5 | 120.5° | 120.0° |
| C16 | C4 | C3 | 109.7° | 108.8° |
| C5 | C4 | C3 | 129.8° | 131.2° |
| C4 | C5 | H2 | 121.0° | 119.9° |
| C | C1 | C2 | 107.2° | 109.4° |
| C1 | C | N | 116.9° | 120.0° |
| C1 | C | O | 120.2° | 120.0° |
| C | C1 | H9 | 110.0° | 109.5° |
| C | C1 | H10 | 110.0° | 109.5° |
| C2 | C1 | H9 | 110.1° | 109.5° |
| C2 | C1 | H10 | 110.1° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.5° |
| C17 | N | C | 121.2° | 126.6° |
| C17 | N | C3 | 114.7° | 106.8° |
| N | C17 | H7 | 111.4° | 109.8° |
| N | C17 | H8 | 111.4° | 109.9° |
| C4 | C3 | N | 101.6° | 107.7° |
| C4 | C3 | H16 | 111.4° | 109.8° |
| C4 | C3 | H17 | 111.4° | 109.8° |
| C | N | C3 | 124.1° | 126.6° |
| N | C | O | 122.9° | 120.0° |
| N | C3 | H16 | 111.4° | 109.8° |
| N | C3 | H17 | 111.4° | 109.8° |
| H7 | C17 | H8 | 109.5° | 109.7° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.4° | 109.4° |
| H13 | C2 | H15 | 109.5° | 109.4° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C13 | F | F1 | 120.6° | 120.0° |
| F2 | C13 | F | C12 | 120.3° | 120.0° |
| F2 | C13 | F1 | C12 | 120.7° | 120.0° |
| F2 | C13 | C12 | C14 | 64.7° | 150.0° |
| F2 | C13 | C12 | C11 | 115.9° | 30.0° |
| F | C13 | F1 | C12 | 118.8° | 120.0° |
| F | C13 | C12 | C14 | 55.4° | 30.0° |
| F | C13 | C12 | C11 | 124.0° | 149.9° |
| F1 | C13 | C12 | C14 | 174.6° | 90.0° |
| F1 | C13 | C12 | C11 | 4.8° | 90.0° |
| C13 | C12 | C14 | C11 | 179.4° | 179.9° |
| C13 | C12 | C14 | C15 | 179.8° | 179.9° |
| C13 | C12 | C11 | C10 | 179.6° | 180.0° |
| C13 | C12 | C11 | H11 | 0.4° | 0.0° |
| C13 | C12 | C14 | H12 | 0.2° | 0.1° |
| C12 | C14 | C15 | H12 | 180.0° | 179.9° |
| C14 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C14 | C15 | C9 | 0.6° | 0.1° |
| C12 | C14 | C15 | H6 | 179.4° | 179.9° |
| C14 | C12 | C11 | H11 | 179.8° | 180.0° |
| C11 | C12 | C14 | C15 | 0.4° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H5 | 179.8° | 179.8° |
| C11 | C12 | C14 | H12 | 179.6° | 179.9° |
| C14 | C15 | C9 | H6 | 180.0° | 179.9° |
| C14 | C15 | C9 | C10 | 0.6° | 0.1° |
| C14 | C15 | C9 | N1 | 179.7° | 179.8° |
| C11 | C10 | C9 | C15 | 0.4° | 0.1° |
| C11 | C10 | C9 | H5 | 180.0° | 179.8° |
| C11 | C10 | C9 | N1 | 179.9° | 179.7° |
| C15 | C9 | C10 | N1 | 179.7° | 179.7° |
| C15 | C9 | N1 | C8 | 14.9° | 42.3° |
| C15 | C9 | N1 | H1 | 165.1° | 138.0° |
| C15 | C9 | C10 | H5 | 179.6° | 179.7° |
| C9 | C15 | C14 | H12 | 179.4° | 180.0° |
| C10 | C9 | N1 | C8 | 165.4° | 138.0° |
| C10 | C9 | N1 | H1 | 14.6° | 41.7° |
| C10 | C9 | C15 | H6 | 179.4° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C9 | N1 | C8 | H1 | 180.0° | 179.7° |
| C9 | N1 | C8 | C7 | 54.3° | 7.6° |
| C9 | N1 | C8 | C16 | 127.3° | 172.2° |
| N1 | C9 | C10 | H5 | 0.1° | 0.0° |
| N1 | C9 | C15 | H6 | 0.3° | 0.4° |
| N1 | C8 | C7 | C16 | 178.4° | 179.7° |
| N1 | C8 | C7 | C6 | 179.6° | 180.0° |
| N1 | C8 | C16 | C17 | 1.2° | 0.1° |
| N1 | C8 | C16 | C4 | 179.4° | 179.7° |
| N1 | C8 | C7 | H4 | 0.4° | 0.3° |
| C8 | C7 | C6 | H4 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.9° | 0.1° |
| C7 | C8 | C16 | C17 | 179.7° | 179.7° |
| C7 | C8 | C16 | C4 | 0.9° | 0.5° |
| C7 | C8 | N1 | H1 | 125.7° | 172.1° |
| C8 | C7 | C6 | H3 | 179.1° | 180.0° |
| C6 | C7 | C8 | C16 | 1.2° | 0.2° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.3° | 0.1° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| C8 | C16 | C17 | C4 | 179.4° | 179.8° |
| C8 | C16 | C4 | C5 | 0.4° | 0.5° |
| C8 | C16 | C17 | N | 171.1° | 179.3° |
| C8 | C16 | C4 | C3 | 179.4° | 179.7° |
| C16 | C8 | N1 | H1 | 52.7° | 8.1° |
| C16 | C8 | C7 | H4 | 178.8° | 180.0° |
| C8 | C16 | C17 | H7 | 52.4° | 60.0° |
| C8 | C16 | C17 | H8 | 70.2° | 60.8° |
| C6 | C5 | C4 | C16 | 0.0° | 0.2° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.6° | 179.9° |
| C5 | C6 | C7 | H4 | 179.1° | 179.6° |
| C17 | C16 | C4 | C5 | 179.8° | 179.6° |
| C16 | C17 | N | H7 | 118.7° | 118.9° |
| C16 | C17 | N | H8 | 118.7° | 120.3° |
| C17 | C16 | C4 | C3 | 0.1° | 0.1° |
| C16 | C17 | N | C | 164.3° | 179.3° |
| C16 | C17 | N | C3 | 14.4° | 0.7° |
| C16 | C17 | H7 | H8 | 123.7° | 121.2° |
| C16 | C4 | C5 | C3 | 179.6° | 179.7° |
| C4 | C16 | C17 | N | 8.3° | 0.5° |
| C16 | C4 | C3 | N | 8.1° | 0.3° |
| C16 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C16 | C17 | H7 | 127.0° | 119.7° |
| C4 | C16 | C17 | H8 | 110.4° | 119.4° |
| C16 | C4 | C3 | H16 | 110.6° | 119.8° |
| C16 | C4 | C3 | H17 | 126.8° | 119.3° |
| C5 | C4 | C3 | N | 171.6° | 180.0° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C5 | C4 | C3 | H16 | 69.7° | 60.5° |
| C5 | C4 | C3 | H17 | 52.9° | 60.4° |
| C | C1 | C2 | H9 | 119.6° | 120.0° |
| C | C1 | C2 | H10 | 119.6° | 120.0° |
| C1 | C | N | C17 | 145.5° | 180.0° |
| C1 | C | N | O | 179.3° | 180.0° |
| C1 | C | N | C3 | 33.1° | 0.0° |
| C | C1 | H9 | H10 | 121.0° | 120.0° |
| C | C1 | C2 | H13 | 180.0° | 60.0° |
| C | C1 | C2 | H14 | 60.0° | 60.0° |
| C | C1 | C2 | H15 | 60.0° | 180.0° |
| C2 | C1 | C | N | 160.6° | 180.0° |
| C2 | C1 | C | O | 20.1° | 0.0° |
| C2 | C1 | H9 | H10 | 121.1° | 120.0° |
| C1 | C2 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | H13 | H15 | 120.0° | 120.0° |
| C1 | C2 | H14 | H15 | 120.0° | 120.0° |
| C17 | N | C3 | C4 | 14.4° | 0.6° |
| C17 | N | C | C3 | 178.6° | 180.0° |
| C17 | N | C | O | 33.8° | 0.0° |
| N | C17 | H7 | H8 | 123.6° | 120.9° |
| C17 | N | C3 | H16 | 104.3° | 120.1° |
| C17 | N | C3 | H17 | 133.1° | 119.0° |
| C4 | C3 | N | C | 164.3° | 179.4° |
| C4 | C3 | N | H16 | 118.7° | 119.5° |
| C4 | C3 | N | H17 | 118.7° | 119.6° |
| C3 | C4 | C5 | H2 | 0.4° | 0.0° |
| C4 | C3 | H16 | H17 | 123.7° | 120.9° |
| C | N | C17 | H7 | 45.6° | 60.4° |
| C | N | C17 | H8 | 77.0° | 60.4° |
| N | C | C1 | H9 | 41.0° | 60.0° |
| N | C | C1 | H10 | 79.7° | 60.0° |
| C | N | C3 | H16 | 77.0° | 59.9° |
| C | N | C3 | H17 | 45.6° | 61.0° |
| C3 | N | C | O | 147.6° | 180.0° |
| C3 | N | C17 | H7 | 133.1° | 119.6° |
| C3 | N | C17 | H8 | 104.3° | 119.6° |
| N | C3 | H16 | H17 | 123.7° | 120.9° |
| O | C | C1 | H9 | 139.7° | 120.0° |
| O | C | C1 | H10 | 99.6° | 120.0° |
| H2 | C5 | C6 | H3 | 0.3° | 0.1° |
| H3 | C6 | C7 | H4 | 0.9° | 0.3° |
| H5 | C10 | C11 | H11 | 0.2° | 0.3° |
| H6 | C15 | C14 | H12 | 0.6° | 0.2° |
| H9 | C1 | C2 | H13 | 60.4° | 180.0° |
| H9 | C1 | C2 | H14 | 179.6° | 60.0° |
| H9 | C1 | C2 | H15 | 59.7° | 60.0° |
| H10 | C1 | C2 | H13 | 60.3° | 60.0° |
| H10 | C1 | C2 | H14 | 59.6° | 180.0° |
| H10 | C1 | C2 | H15 | 179.6° | 60.0° |
| H13 | C2 | H14 | H15 | 120.0° | 119.9° |
