EFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C9 | sing | 1.40Å | 1.33Å | |
| C9 | F1 | sing | 1.40Å | 1.33Å | |
| C9 | F | sing | 1.40Å | 1.32Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N | C | trip | 1.14Å | 1.23Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C | N1 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.35Å | |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| N1 | C15 | sing | 1.48Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C14 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| C15 | C14 | sing | 1.56Å | 1.52Å | |
| N2 | C3 | sing | 1.46Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C3 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C9 | F1 | 109.7° | 109.5° |
| F2 | C9 | F | 108.7° | 109.5° |
| F2 | C9 | C8 | 109.9° | 109.5° |
| F1 | C9 | F | 109.0° | 109.5° |
| F1 | C9 | C8 | 112.0° | 109.5° |
| F | C9 | C8 | 107.4° | 109.5° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C9 | C8 | C10 | 120.4° | 119.9° |
| N | C | N1 | 124.0° | 180.0° |
| C8 | C7 | C6 | 122.8° | 120.2° |
| C7 | C8 | C10 | 118.7° | 120.1° |
| C8 | C7 | H3 | 118.6° | 119.9° |
| C7 | C6 | C5 | 118.1° | 120.1° |
| C7 | C6 | H2 | 121.0° | 120.0° |
| C6 | C7 | H3 | 118.6° | 119.9° |
| C8 | C10 | C4 | 118.6° | 119.9° |
| C8 | C10 | H4 | 120.7° | 120.0° |
| C6 | C5 | C4 | 119.9° | 119.9° |
| C6 | C5 | H1 | 120.1° | 120.1° |
| C5 | C6 | H2 | 121.0° | 119.9° |
| C10 | C4 | C5 | 121.9° | 119.9° |
| C10 | C4 | N2 | 119.8° | 120.0° |
| C4 | C10 | H4 | 120.7° | 120.1° |
| C | N1 | C1 | 128.2° | 125.7° |
| C | N1 | C15 | 121.0° | 125.7° |
| C5 | C4 | N2 | 118.2° | 120.1° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| C4 | N2 | C3 | 116.0° | 120.0° |
| C4 | N2 | H20 | 107.8° | 120.0° |
| C1 | N1 | C15 | 110.8° | 108.5° |
| N1 | C1 | C2 | 100.0° | 106.5° |
| N1 | C1 | H11 | 111.8° | 110.0° |
| N1 | C1 | H12 | 111.7° | 110.0° |
| N1 | C15 | C14 | 102.4° | 104.5° |
| N1 | C15 | H7 | 111.2° | 110.4° |
| N1 | C15 | H8 | 111.2° | 110.4° |
| C1 | C2 | C14 | 99.3° | 103.8° |
| C1 | C2 | C3 | 117.6° | 113.0° |
| C2 | C1 | H11 | 111.8° | 110.1° |
| C2 | C1 | H12 | 111.8° | 110.1° |
| C1 | C2 | H18 | 108.0° | 109.0° |
| C14 | C2 | C3 | 115.3° | 113.6° |
| C2 | C14 | C15 | 107.8° | 100.4° |
| C2 | C14 | C13 | 103.7° | 110.8° |
| C2 | C14 | H17 | 113.1° | 113.2° |
| C14 | C2 | H18 | 108.3° | 108.9° |
| C2 | C3 | N2 | 114.2° | 109.1° |
| C2 | C3 | C11 | 117.1° | 111.6° |
| C3 | C2 | H18 | 107.9° | 108.4° |
| C2 | C3 | H19 | 106.8° | 109.0° |
| C15 | C14 | C13 | 105.8° | 106.3° |
| C14 | C15 | H7 | 111.2° | 110.4° |
| C14 | C15 | H8 | 111.2° | 110.4° |
| C15 | C14 | H17 | 113.0° | 112.9° |
| N2 | C3 | C11 | 103.0° | 109.1° |
| N2 | C3 | H19 | 108.0° | 109.0° |
| C3 | N2 | H20 | 107.8° | 120.0° |
| C14 | C13 | C12 | 111.2° | 111.0° |
| C14 | C13 | H5 | 109.1° | 109.2° |
| C14 | C13 | H6 | 109.0° | 109.1° |
| C13 | C14 | H17 | 112.8° | 112.4° |
| C3 | C11 | C12 | 115.0° | 108.3° |
| C3 | C11 | H13 | 108.1° | 109.7° |
| C3 | C11 | H14 | 108.1° | 109.8° |
| C11 | C3 | H19 | 107.2° | 109.0° |
| C13 | C12 | C11 | 106.7° | 108.5° |
| C12 | C13 | H5 | 109.0° | 109.1° |
| C12 | C13 | H6 | 109.1° | 109.2° |
| C13 | C12 | H15 | 110.2° | 109.6° |
| C13 | C12 | H16 | 110.2° | 109.6° |
| C12 | C11 | H13 | 108.1° | 109.7° |
| C12 | C11 | H14 | 108.1° | 109.7° |
| C11 | C12 | H15 | 110.2° | 109.6° |
| C11 | C12 | H16 | 110.2° | 109.7° |
| H5 | C13 | H6 | 109.5° | 109.2° |
| H7 | C15 | H8 | 109.5° | 110.5° |
| H11 | C1 | H12 | 109.5° | 110.0° |
| H13 | C11 | H14 | 109.5° | 109.6° |
| H15 | C12 | H16 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C9 | F1 | F | 118.9° | 120.0° |
| F2 | C9 | F1 | C8 | 122.3° | 120.0° |
| F2 | C9 | F | C8 | 118.9° | 120.0° |
| F2 | C9 | C8 | C7 | 71.1° | 120.0° |
| F2 | C9 | C8 | C10 | 108.6° | 59.7° |
| F1 | C9 | F | C8 | 121.6° | 120.0° |
| F1 | C9 | C8 | C7 | 51.1° | 0.0° |
| F1 | C9 | C8 | C10 | 129.2° | 179.7° |
| F | C9 | C8 | C7 | 170.8° | 120.0° |
| F | C9 | C8 | C10 | 9.5° | 60.3° |
| C9 | C8 | C7 | C10 | 179.7° | 179.7° |
| C9 | C8 | C7 | C6 | 179.6° | 180.0° |
| C9 | C8 | C10 | C4 | 179.9° | 179.7° |
| C9 | C8 | C7 | H3 | 0.4° | 0.2° |
| C9 | C8 | C10 | H4 | 0.1° | 0.3° |
| N | C | N1 | C1 | 76.8° | 164.8° |
| N | C | N1 | C15 | 102.1° | 15.6° |
| C8 | C7 | C6 | H3 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C10 | C4 | 0.3° | 0.6° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C8 | C10 | H4 | 179.7° | 179.9° |
| C6 | C7 | C8 | C10 | 0.1° | 0.3° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H1 | 179.8° | 180.0° |
| C8 | C10 | C4 | H4 | 180.0° | 179.4° |
| C8 | C10 | C4 | C5 | 0.6° | 0.6° |
| C8 | C10 | C4 | N2 | 178.8° | 179.7° |
| C10 | C8 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C10 | 0.6° | 0.3° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | N2 | 178.8° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.7° |
| C10 | C4 | C5 | N2 | 178.2° | 179.7° |
| C10 | C4 | N2 | C3 | 149.2° | 179.7° |
| C10 | C4 | C5 | H1 | 179.4° | 179.7° |
| C10 | C4 | N2 | H20 | 28.3° | 0.3° |
| C | N1 | C1 | C15 | 179.0° | 179.7° |
| C | N1 | C1 | C2 | 142.1° | 179.6° |
| C | N1 | C15 | C14 | 164.9° | 155.4° |
| C | N1 | C15 | H7 | 46.1° | 85.9° |
| C | N1 | C15 | H8 | 76.2° | 36.6° |
| C | N1 | C1 | H11 | 99.5° | 60.3° |
| C | N1 | C1 | H12 | 23.6° | 61.1° |
| C5 | C4 | N2 | C3 | 29.1° | 0.0° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C10 | H4 | 179.4° | 180.0° |
| C5 | C4 | N2 | H20 | 150.0° | 180.0° |
| C4 | N2 | C3 | C2 | 114.7° | 155.0° |
| C4 | N2 | C3 | H20 | 120.9° | 179.9° |
| C4 | N2 | C3 | C11 | 117.3° | 82.9° |
| N2 | C4 | C5 | H1 | 1.2° | 0.0° |
| N2 | C4 | C10 | H4 | 1.2° | 0.3° |
| C4 | N2 | C3 | H19 | 4.1° | 36.1° |
| N1 | C1 | C2 | H11 | 118.4° | 119.3° |
| N1 | C1 | C2 | H12 | 118.4° | 119.3° |
| N1 | C1 | C2 | C14 | 42.4° | 24.0° |
| N1 | C1 | C2 | C3 | 167.4° | 147.5° |
| C1 | N1 | C15 | C14 | 14.1° | 24.9° |
| C1 | N1 | C15 | H7 | 133.0° | 93.8° |
| C1 | N1 | C15 | H8 | 104.7° | 143.6° |
| N1 | C1 | H11 | H12 | 124.4° | 121.4° |
| N1 | C1 | C2 | H18 | 70.4° | 91.9° |
| C15 | N1 | C1 | C2 | 36.9° | 0.7° |
| N1 | C15 | C14 | C2 | 15.0° | 38.5° |
| N1 | C15 | C14 | H7 | 118.8° | 118.7° |
| N1 | C15 | C14 | H8 | 118.8° | 118.8° |
| N1 | C15 | C14 | C13 | 95.4° | 77.0° |
| N1 | C15 | H7 | H8 | 123.3° | 122.5° |
| C15 | N1 | C1 | H11 | 81.5° | 120.0° |
| C15 | N1 | C1 | H12 | 155.4° | 118.7° |
| N1 | C15 | C14 | H17 | 140.7° | 159.3° |
| C1 | C2 | C14 | C3 | 126.6° | 123.1° |
| C1 | C2 | C14 | H18 | 112.5° | 116.0° |
| C1 | C2 | C3 | H18 | 122.3° | 120.9° |
| C1 | C2 | C14 | C15 | 36.6° | 37.6° |
| C1 | C2 | C3 | N2 | 39.0° | 54.8° |
| C1 | C2 | C14 | C13 | 75.3° | 74.5° |
| C1 | C2 | C3 | C11 | 81.5° | 65.8° |
| C2 | C1 | H11 | H12 | 124.4° | 121.5° |
| C1 | C2 | C14 | H17 | 162.2° | 158.1° |
| C1 | C2 | C3 | H19 | 158.4° | 173.7° |
| C14 | C2 | C3 | H18 | 121.1° | 121.2° |
| C2 | C14 | C15 | C13 | 110.4° | 115.5° |
| C2 | C14 | C15 | H17 | 125.7° | 120.8° |
| C14 | C2 | C3 | N2 | 155.6° | 172.7° |
| C2 | C14 | C13 | H17 | 122.7° | 127.8° |
| C14 | C2 | C3 | C11 | 35.1° | 52.1° |
| C2 | C14 | C13 | C12 | 71.0° | 53.6° |
| C2 | C14 | C13 | H5 | 168.7° | 66.7° |
| C2 | C14 | C13 | H6 | 49.2° | 174.0° |
| C2 | C14 | C15 | H7 | 103.8° | 80.2° |
| C2 | C14 | C15 | H8 | 133.8° | 157.2° |
| C14 | C2 | C1 | H11 | 76.1° | 95.3° |
| C14 | C2 | C1 | H12 | 160.8° | 143.3° |
| C14 | C2 | C3 | H19 | 85.0° | 68.4° |
| C3 | C2 | C14 | C15 | 163.2° | 160.7° |
| C2 | C3 | N2 | C11 | 128.1° | 122.1° |
| C2 | C3 | N2 | H19 | 118.7° | 118.9° |
| C3 | C2 | C14 | C13 | 51.3° | 48.6° |
| C2 | C3 | C11 | H19 | 119.9° | 120.4° |
| C2 | C3 | C11 | C12 | 31.7° | 59.0° |
| C3 | C2 | C1 | H11 | 48.9° | 28.3° |
| C3 | C2 | C1 | H12 | 74.2° | 93.2° |
| C2 | C3 | C11 | H13 | 89.1° | 178.7° |
| C2 | C3 | C11 | H14 | 152.5° | 60.7° |
| C3 | C2 | C14 | H17 | 71.2° | 78.7° |
| C2 | C3 | N2 | H20 | 6.3° | 25.1° |
| C15 | C14 | C13 | H17 | 124.0° | 124.0° |
| C15 | C14 | C13 | C12 | 175.7° | 161.9° |
| C15 | C14 | C13 | H5 | 55.4° | 41.5° |
| C15 | C14 | C13 | H6 | 64.1° | 77.8° |
| C14 | C15 | H7 | H8 | 123.3° | 122.5° |
| C15 | C14 | C2 | H18 | 76.0° | 78.4° |
| N2 | C3 | C11 | H19 | 113.8° | 119.0° |
| N2 | C3 | C11 | C12 | 157.9° | 179.6° |
| N2 | C3 | C11 | H13 | 37.1° | 60.7° |
| N2 | C3 | C11 | H14 | 81.3° | 59.9° |
| N2 | C3 | C2 | H18 | 83.3° | 66.1° |
| C14 | C13 | C12 | H5 | 120.3° | 120.4° |
| C14 | C13 | C12 | H6 | 120.3° | 120.3° |
| C14 | C13 | C12 | C11 | 69.3° | 62.2° |
| C14 | C13 | H5 | H6 | 119.2° | 119.3° |
| C13 | C14 | C15 | H7 | 145.7° | 164.3° |
| C13 | C14 | C15 | H8 | 23.4° | 41.7° |
| C14 | C13 | C12 | H15 | 50.3° | 57.5° |
| C14 | C13 | C12 | H16 | 171.1° | 178.0° |
| C13 | C14 | C2 | H18 | 172.2° | 169.5° |
| C3 | C11 | C12 | C13 | 46.3° | 63.7° |
| C3 | C11 | C12 | H13 | 120.8° | 119.7° |
| C3 | C11 | C12 | H14 | 120.8° | 119.8° |
| C3 | C11 | H13 | H14 | 117.5° | 120.6° |
| C3 | C11 | C12 | H15 | 73.2° | 55.9° |
| C3 | C11 | C12 | H16 | 165.9° | 176.5° |
| C11 | C3 | C2 | H18 | 156.2° | 173.3° |
| C11 | C3 | N2 | H20 | 121.8° | 97.0° |
| C13 | C12 | C11 | H15 | 119.6° | 119.7° |
| C13 | C12 | C11 | H16 | 119.6° | 119.7° |
| C12 | C13 | H5 | H6 | 119.2° | 119.3° |
| C13 | C12 | C11 | H13 | 74.5° | 176.5° |
| C13 | C12 | C11 | H14 | 167.1° | 56.0° |
| C13 | C12 | H15 | H16 | 121.3° | 120.5° |
| C12 | C13 | C14 | H17 | 51.7° | 74.2° |
| C11 | C12 | C13 | H5 | 170.4° | 58.2° |
| C11 | C12 | C13 | H6 | 51.0° | 177.5° |
| C12 | C11 | H13 | H14 | 117.5° | 120.5° |
| C11 | C12 | H15 | H16 | 121.3° | 120.6° |
| C12 | C11 | C3 | H19 | 88.2° | 61.4° |
| H1 | C5 | C6 | H2 | 0.2° | 0.0° |
| H2 | C6 | C7 | H3 | 0.0° | 0.2° |
| H5 | C13 | C12 | H15 | 70.0° | 177.9° |
| H5 | C13 | C12 | H16 | 50.8° | 61.6° |
| H5 | C13 | C14 | H17 | 68.6° | 165.5° |
| H6 | C13 | C12 | H15 | 170.5° | 62.8° |
| H6 | C13 | C12 | H16 | 68.6° | 57.7° |
| H6 | C13 | C14 | H17 | 171.9° | 46.2° |
| H7 | C15 | C14 | H17 | 21.9° | 40.6° |
| H8 | C15 | C14 | H17 | 100.5° | 82.0° |
| H11 | C1 | C2 | H18 | 171.2° | 148.8° |
| H12 | C1 | C2 | H18 | 48.0° | 27.4° |
| H13 | C11 | C12 | H15 | 166.0° | 63.8° |
| H13 | C11 | C12 | H16 | 45.1° | 56.8° |
| H13 | C11 | C3 | H19 | 150.9° | 58.3° |
| H14 | C11 | C12 | H15 | 47.5° | 175.7° |
| H14 | C11 | C12 | H16 | 73.3° | 63.7° |
| H14 | C11 | C3 | H19 | 32.6° | 178.8° |
| H17 | C14 | C2 | H18 | 49.7° | 42.2° |
| H18 | C2 | C3 | H19 | 36.1° | 52.8° |
| H19 | C3 | N2 | H20 | 125.0° | 144.0° |
