W3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.55Å | 1.52Å | |
| C13 | C9 | sing | 1.55Å | 1.55Å | |
| O1 | C7 | sing | 1.43Å | 1.42Å | |
| F6 | C11 | sing | 1.40Å | 1.40Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C9 | N3 | sing | 1.46Å | 1.51Å | |
| C9 | C12 | sing | 1.57Å | 1.55Å | |
| F3 | C8 | sing | 1.40Å | 1.34Å | |
| C6 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | F5 | sing | 1.40Å | 1.33Å | |
| C8 | F4 | sing | 1.40Å | 1.33Å | |
| N2 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C14 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.40Å | |
| C2 | N | sing | 1.39Å | 1.34Å | |
| O | C | sing | 1.43Å | 1.33Å | |
| F1 | C | sing | 1.40Å | 1.32Å | |
| C | F | sing | 1.40Å | 1.32Å | |
| C | F2 | sing | 1.40Å | 1.32Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C13 | C9 | 72.3° | 78.6° |
| C13 | C11 | F6 | 125.6° | 129.0° |
| C13 | C11 | C10 | 89.5° | 84.5° |
| C13 | C11 | C12 | 89.6° | 84.5° |
| C11 | C13 | H9 | 117.8° | 115.0° |
| C11 | C13 | H10 | 117.8° | 115.0° |
| C13 | C9 | C10 | 87.9° | 84.5° |
| C13 | C9 | N3 | 126.1° | 129.1° |
| C13 | C9 | C12 | 87.9° | 83.8° |
| C9 | C13 | H9 | 117.8° | 113.8° |
| C9 | C13 | H10 | 117.8° | 116.1° |
| O1 | C7 | C6 | 110.6° | 109.5° |
| O1 | C7 | C8 | 108.2° | 109.5° |
| O1 | C7 | H | 109.6° | 109.4° |
| C7 | O1 | H4 | 109.5° | 114.0° |
| F6 | C11 | C10 | 125.6° | 129.0° |
| F6 | C11 | C12 | 125.5° | 129.1° |
| C10 | C11 | C12 | 89.6° | 84.5° |
| C11 | C10 | C9 | 72.3° | 78.9° |
| C11 | C10 | H6 | 117.8° | 114.9° |
| C11 | C10 | H5 | 117.8° | 114.9° |
| C11 | C12 | C9 | 72.3° | 77.9° |
| C11 | C12 | H7 | 117.8° | 115.0° |
| C11 | C12 | H8 | 117.8° | 115.0° |
| C6 | C7 | C8 | 111.9° | 109.5° |
| C7 | C6 | N3 | 124.7° | 125.5° |
| C7 | C6 | N2 | 124.5° | 125.5° |
| C6 | C7 | H | 108.3° | 109.5° |
| C7 | C8 | F3 | 111.7° | 109.5° |
| C7 | C8 | F5 | 112.1° | 109.4° |
| C7 | C8 | F4 | 111.9° | 109.5° |
| C8 | C7 | H | 108.2° | 109.5° |
| C10 | C9 | N3 | 127.5° | 129.0° |
| C10 | C9 | C12 | 88.0° | 83.7° |
| C9 | C10 | H6 | 117.8° | 114.9° |
| C9 | C10 | H5 | 117.8° | 115.0° |
| N3 | C9 | C12 | 126.5° | 130.2° |
| C9 | N3 | C6 | 131.1° | 126.3° |
| C9 | N3 | C14 | 121.5° | 126.3° |
| C9 | C12 | H7 | 117.8° | 115.8° |
| C9 | C12 | H8 | 117.8° | 114.7° |
| F3 | C8 | F5 | 106.9° | 109.5° |
| F3 | C8 | F4 | 107.0° | 109.5° |
| N3 | C6 | N2 | 110.8° | 109.0° |
| C6 | N3 | C14 | 107.4° | 107.4° |
| C6 | N2 | C5 | 105.8° | 109.2° |
| N3 | C14 | C5 | 105.7° | 106.7° |
| N3 | C14 | H11 | 127.2° | 126.6° |
| F5 | C8 | F4 | 106.8° | 109.4° |
| N2 | C5 | C14 | 110.3° | 107.7° |
| N2 | C5 | C4 | 120.5° | 126.2° |
| C14 | C5 | C4 | 129.1° | 126.1° |
| C5 | C14 | H11 | 127.2° | 126.7° |
| C5 | C4 | C3 | 121.0° | 120.5° |
| C5 | C4 | C15 | 121.0° | 120.4° |
| C3 | C4 | C15 | 118.0° | 119.1° |
| C4 | C3 | N1 | 123.7° | 120.8° |
| C4 | C3 | H3 | 118.1° | 119.5° |
| C4 | C15 | C1 | 119.1° | 118.3° |
| C4 | C15 | H12 | 120.4° | 120.8° |
| C3 | N1 | C2 | 118.5° | 121.8° |
| N1 | C3 | H3 | 118.2° | 119.7° |
| C15 | C1 | C2 | 119.1° | 119.1° |
| C15 | C1 | O | 124.4° | 120.4° |
| C1 | C15 | H12 | 120.5° | 120.9° |
| N1 | C2 | C1 | 121.6° | 120.8° |
| N1 | C2 | N | 117.9° | 119.7° |
| C2 | C1 | O | 116.3° | 120.4° |
| C1 | C2 | N | 120.5° | 119.6° |
| C1 | O | C | 118.3° | 117.0° |
| C2 | N | H1 | 109.5° | 120.0° |
| C2 | N | H2 | 109.5° | 119.9° |
| O | C | F1 | 112.3° | 109.4° |
| O | C | F | 110.0° | 109.5° |
| O | C | F2 | 111.9° | 109.5° |
| F1 | C | F | 106.8° | 109.5° |
| F1 | C | F2 | 107.7° | 109.5° |
| F | C | F2 | 107.9° | 109.5° |
| H6 | C10 | H5 | 109.5° | 113.8° |
| H7 | C12 | H8 | 109.5° | 113.8° |
| H9 | C13 | H10 | 109.5° | 113.9° |
| H1 | N | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C13 | C9 | H9 | 112.6° | 112.4° |
| C11 | C13 | C9 | H10 | 112.6° | 112.4° |
| C13 | C11 | F6 | C10 | 120.0° | 119.9° |
| C13 | C11 | F6 | C12 | 120.0° | 120.1° |
| C13 | C11 | C10 | C12 | 89.6° | 85.0° |
| C11 | C13 | C9 | C10 | 44.1° | 41.7° |
| C11 | C13 | C9 | N3 | 179.3° | 179.2° |
| C11 | C13 | C9 | C12 | 44.0° | 42.5° |
| C13 | C11 | C10 | H6 | 157.5° | 154.4° |
| C13 | C11 | C10 | H5 | 67.8° | 70.7° |
| C13 | C11 | C12 | H7 | 67.8° | 70.5° |
| C13 | C11 | C12 | H8 | 157.4° | 154.4° |
| C11 | C13 | H9 | H10 | 138.2° | 135.7° |
| C9 | C13 | C11 | F6 | 179.9° | 179.2° |
| C13 | C9 | C10 | N3 | 135.7° | 137.5° |
| C13 | C9 | C10 | C12 | 88.0° | 84.3° |
| C13 | C9 | N3 | C12 | 119.0° | 120.2° |
| C13 | C9 | N3 | C6 | 75.3° | 180.0° |
| C13 | C9 | N3 | C14 | 104.3° | 0.1° |
| C13 | C9 | C10 | H6 | 156.7° | 154.4° |
| C13 | C9 | C10 | H5 | 68.6° | 70.6° |
| C13 | C9 | C12 | H7 | 68.7° | 69.5° |
| C13 | C9 | C12 | H8 | 156.6° | 154.8° |
| C9 | C13 | H9 | H10 | 138.2° | 136.2° |
| O1 | C7 | C6 | C8 | 120.8° | 120.0° |
| O1 | C7 | C6 | H | 120.1° | 120.0° |
| O1 | C7 | C8 | H | 118.6° | 120.0° |
| O1 | C7 | C8 | F3 | 65.5° | 60.0° |
| O1 | C7 | C6 | N3 | 142.5° | 135.0° |
| O1 | C7 | C6 | N2 | 38.9° | 45.1° |
| O1 | C7 | C8 | F5 | 54.5° | 180.0° |
| O1 | C7 | C8 | F4 | 174.5° | 60.0° |
| F6 | C11 | C10 | C12 | 135.1° | 137.5° |
| F6 | C11 | C10 | C9 | 179.8° | 179.3° |
| F6 | C11 | C12 | C9 | 179.9° | 179.9° |
| F6 | C11 | C10 | H6 | 67.2° | 68.2° |
| F6 | C11 | C10 | H5 | 67.5° | 66.8° |
| F6 | C11 | C12 | H7 | 67.4° | 67.1° |
| F6 | C11 | C12 | H8 | 67.3° | 68.0° |
| F6 | C11 | C13 | H9 | 67.5° | 68.1° |
| F6 | C11 | C13 | H10 | 67.2° | 67.1° |
| C11 | C10 | C9 | H6 | 112.6° | 112.5° |
| C11 | C10 | C9 | H5 | 112.6° | 112.5° |
| C11 | C10 | C9 | N3 | 179.7° | 179.4° |
| C10 | C11 | C12 | C9 | 44.7° | 42.4° |
| C11 | C10 | H6 | H5 | 138.2° | 135.5° |
| C10 | C11 | C12 | H7 | 157.3° | 155.5° |
| C10 | C11 | C12 | H8 | 67.9° | 69.5° |
| C10 | C11 | C13 | H9 | 67.8° | 69.4° |
| C10 | C11 | C13 | H10 | 157.5° | 155.4° |
| C11 | C12 | C9 | N3 | 179.0° | 179.8° |
| C11 | C12 | C9 | H7 | 112.6° | 112.2° |
| C11 | C12 | C9 | H8 | 112.7° | 112.1° |
| C12 | C11 | C10 | H6 | 68.0° | 69.4° |
| C12 | C11 | C10 | H5 | 157.3° | 155.7° |
| C11 | C12 | H7 | H8 | 138.2° | 135.6° |
| C12 | C11 | C13 | H9 | 157.4° | 154.4° |
| C12 | C11 | C13 | H10 | 67.9° | 70.4° |
| C6 | C7 | C8 | H | 119.2° | 120.0° |
| C7 | C6 | N3 | C9 | 2.1° | 0.0° |
| C6 | C7 | C8 | F3 | 172.3° | 60.0° |
| C7 | C6 | N3 | N2 | 178.8° | 179.9° |
| C7 | C6 | N3 | C14 | 178.2° | 180.0° |
| C6 | C7 | C8 | F5 | 67.7° | 60.0° |
| C6 | C7 | C8 | F4 | 52.3° | 180.0° |
| C7 | C6 | N2 | C5 | 178.4° | 179.8° |
| C6 | C7 | O1 | H4 | 180.0° | 60.0° |
| C7 | C8 | F3 | F5 | 123.0° | 120.0° |
| C7 | C8 | F3 | F4 | 122.8° | 120.0° |
| C8 | C7 | C6 | N3 | 96.8° | 105.0° |
| C8 | C7 | C6 | N2 | 81.8° | 74.9° |
| C7 | C8 | F5 | F4 | 122.9° | 120.0° |
| C8 | C7 | O1 | H4 | 57.1° | 60.0° |
| C10 | C9 | N3 | C12 | 120.9° | 119.9° |
| C10 | C9 | N3 | C6 | 44.8° | 60.0° |
| C10 | C9 | N3 | C14 | 135.6° | 120.0° |
| C9 | C10 | H6 | H5 | 138.2° | 135.6° |
| C10 | C9 | C12 | H7 | 156.6° | 154.6° |
| C10 | C9 | C12 | H8 | 68.7° | 69.7° |
| C10 | C9 | C13 | H9 | 68.5° | 70.7° |
| C10 | C9 | C13 | H10 | 156.7° | 154.1° |
| C9 | N3 | C6 | C14 | 179.7° | 180.0° |
| C9 | N3 | C6 | N2 | 179.1° | 179.9° |
| C9 | N3 | C14 | C5 | 179.1° | 179.9° |
| N3 | C9 | C10 | H6 | 67.7° | 68.2° |
| N3 | C9 | C10 | H5 | 67.1° | 66.9° |
| N3 | C9 | C12 | H7 | 66.4° | 68.1° |
| N3 | C9 | C12 | H8 | 68.3° | 67.6° |
| N3 | C9 | C13 | H9 | 68.1° | 66.7° |
| N3 | C9 | C13 | H10 | 66.7° | 68.5° |
| C9 | N3 | C14 | H11 | 0.9° | 0.0° |
| C12 | C9 | N3 | C6 | 165.6° | 59.8° |
| C12 | C9 | N3 | C14 | 14.7° | 120.1° |
| C12 | C9 | C10 | H6 | 68.7° | 70.0° |
| C12 | C9 | C10 | H5 | 156.6° | 154.9° |
| C9 | C12 | H7 | H8 | 138.2° | 136.1° |
| C12 | C9 | C13 | H9 | 156.6° | 154.9° |
| C12 | C9 | C13 | H10 | 68.6° | 69.9° |
| F3 | C8 | F5 | F4 | 114.3° | 120.0° |
| F3 | C8 | C7 | H | 53.1° | 180.0° |
| N3 | C6 | N2 | C5 | 0.3° | 0.2° |
| C6 | N3 | C14 | C5 | 0.6° | 0.1° |
| N3 | C6 | C7 | H | 22.4° | 15.0° |
| C6 | N3 | C14 | H11 | 179.4° | 180.0° |
| N2 | C6 | N3 | C14 | 0.6° | 0.1° |
| C6 | N2 | C5 | C14 | 0.1° | 0.3° |
| C6 | N2 | C5 | C4 | 178.7° | 180.0° |
| N2 | C6 | C7 | H | 159.0° | 165.0° |
| N3 | C14 | C5 | N2 | 0.4° | 0.3° |
| N3 | C14 | C5 | H11 | 180.0° | 179.9° |
| N3 | C14 | C5 | C4 | 178.2° | 180.0° |
| F5 | C8 | C7 | H | 173.1° | 60.0° |
| F4 | C8 | C7 | H | 66.9° | 59.9° |
| N2 | C5 | C14 | C4 | 178.6° | 179.7° |
| N2 | C5 | C4 | C3 | 167.4° | 174.9° |
| N2 | C5 | C4 | C15 | 12.6° | 5.3° |
| N2 | C5 | C14 | H11 | 179.6° | 179.8° |
| C14 | C5 | C4 | C3 | 11.0° | 4.7° |
| C14 | C5 | C4 | C15 | 168.9° | 175.0° |
| C5 | C4 | C3 | C15 | 180.0° | 179.7° |
| C5 | C4 | C3 | N1 | 179.6° | 179.7° |
| C5 | C4 | C15 | C1 | 179.1° | 179.7° |
| C5 | C4 | C3 | H3 | 0.4° | 0.2° |
| C4 | C5 | C14 | H11 | 1.8° | 0.1° |
| C5 | C4 | C15 | H12 | 0.9° | 0.3° |
| C4 | C3 | N1 | H3 | 180.0° | 179.9° |
| C3 | C4 | C15 | C1 | 0.9° | 0.0° |
| C4 | C3 | N1 | C2 | 0.1° | 0.0° |
| C3 | C4 | C15 | H12 | 179.1° | 179.9° |
| C15 | C4 | C3 | N1 | 0.4° | 0.0° |
| C4 | C15 | C1 | H12 | 180.0° | 180.0° |
| C4 | C15 | C1 | C2 | 0.9° | 0.0° |
| C4 | C15 | C1 | O | 174.2° | 180.0° |
| C15 | C4 | C3 | H3 | 179.6° | 180.0° |
| C3 | N1 | C2 | C1 | 0.1° | 0.0° |
| C3 | N1 | C2 | N | 178.8° | 179.9° |
| C15 | C1 | C2 | N1 | 0.4° | 0.0° |
| C15 | C1 | C2 | O | 175.5° | 180.0° |
| C15 | C1 | C2 | N | 179.3° | 180.0° |
| C15 | C1 | O | C | 62.8° | 0.0° |
| N1 | C2 | C1 | N | 178.9° | 179.9° |
| N1 | C2 | C1 | O | 175.1° | 180.0° |
| C2 | N1 | C3 | H3 | 179.9° | 179.9° |
| N1 | C2 | N | H1 | 0.0° | 179.9° |
| N1 | C2 | N | H2 | 120.0° | 0.1° |
| C2 | C1 | O | C | 121.9° | 180.0° |
| C1 | C2 | N | H1 | 178.9° | 0.0° |
| C1 | C2 | N | H2 | 61.0° | 180.0° |
| C2 | C1 | C15 | H12 | 179.1° | 180.0° |
| O | C1 | C2 | N | 3.8° | 0.0° |
| C1 | O | C | F1 | 72.2° | 180.0° |
| C1 | O | C | F | 169.0° | 60.0° |
| C1 | O | C | F2 | 49.0° | 60.0° |
| O | C1 | C15 | H12 | 5.8° | 0.0° |
| C2 | N | H1 | H2 | 120.0° | 180.0° |
| O | C | F1 | F | 120.7° | 120.0° |
| O | C | F1 | F2 | 123.6° | 120.0° |
| O | C | F | F2 | 122.3° | 120.0° |
| F1 | C | F | F2 | 115.5° | 120.0° |
| H | C7 | O1 | H4 | 60.7° | 180.0° |
