09K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.38Å | |
| F3 | C1 | sing | 1.40Å | 1.32Å | |
| C1 | F1 | sing | 1.40Å | 1.33Å | |
| C1 | F2 | sing | 1.40Å | 1.32Å | |
| C9 | N1 | sing | 1.35Å | 1.38Å | |
| C10 | N1 | sing | 1.39Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | O1 | sing | 1.36Å | 1.39Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.33Å | Aromatic |
| O2 | C9 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | N3 | doub | 1.31Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | C5 | sing | 1.51Å | 1.47Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C12 | C10 | doub | 1.36Å | 1.45Å | Aromatic |
| C13 | C11 | sing | 1.51Å | 1.47Å | |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | F3 | 110.3° | 109.5° |
| O1 | C1 | F1 | 109.7° | 109.5° |
| O1 | C1 | F2 | 112.6° | 109.4° |
| C1 | O1 | C2 | 122.5° | 117.0° |
| F3 | C1 | F1 | 109.1° | 109.5° |
| F3 | C1 | F2 | 107.1° | 109.5° |
| F1 | C1 | F2 | 107.9° | 109.4° |
| C9 | N1 | C10 | 126.2° | 120.0° |
| C9 | N1 | HN1 | 116.9° | 120.0° |
| N1 | C9 | O2 | 123.4° | 120.0° |
| N1 | C9 | C8 | 114.1° | 120.0° |
| C10 | N1 | HN1 | 116.9° | 120.0° |
| N1 | C10 | N2 | 120.1° | 126.2° |
| N1 | C10 | C12 | 129.6° | 126.2° |
| O1 | C2 | C3 | 118.0° | 120.1° |
| O1 | C2 | C7 | 119.2° | 120.0° |
| C3 | C2 | C7 | 122.6° | 119.9° |
| C2 | C3 | C4 | 118.8° | 120.0° |
| C2 | C3 | H3 | 120.6° | 120.0° |
| C2 | C7 | C6 | 116.8° | 119.9° |
| C2 | C7 | H7 | 121.6° | 120.1° |
| C10 | N2 | N3 | 106.9° | 107.9° |
| N2 | C10 | C12 | 109.9° | 107.5° |
| C10 | N2 | HN2 | 126.6° | 126.0° |
| N2 | N3 | C11 | 112.3° | 108.4° |
| N3 | N2 | HN2 | 126.6° | 126.0° |
| O2 | C9 | C8 | 122.5° | 120.0° |
| C4 | C3 | H3 | 120.6° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| N3 | C11 | C13 | 120.1° | 125.8° |
| N3 | C11 | C12 | 107.0° | 108.3° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C4 | C5 | C8 | 119.5° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C8 | C5 | C6 | 120.4° | 119.9° |
| C5 | C8 | C9 | 110.4° | 109.5° |
| C5 | C8 | H8 | 109.2° | 109.4° |
| C5 | C8 | H8A | 109.2° | 109.5° |
| C5 | C6 | C7 | 122.2° | 120.0° |
| C5 | C6 | H6 | 118.9° | 120.0° |
| C7 | C6 | H6 | 118.9° | 120.0° |
| C6 | C7 | H7 | 121.6° | 120.0° |
| C9 | C8 | H8 | 109.1° | 109.5° |
| C9 | C8 | H8A | 109.2° | 109.5° |
| H8 | C8 | H8A | 109.8° | 109.5° |
| C10 | C12 | C11 | 103.9° | 107.8° |
| C10 | C12 | H12 | 128.0° | 126.1° |
| C13 | C11 | C12 | 132.9° | 125.8° |
| C11 | C13 | C15 | 121.8° | 117.5° |
| C11 | C13 | C14 | 119.3° | 117.5° |
| C11 | C13 | H13 | 89.3° | 115.5° |
| C11 | C12 | H12 | 128.0° | 126.1° |
| C15 | C13 | C14 | 60.4° | 60.0° |
| C15 | C13 | H13 | 133.8° | 117.5° |
| C13 | C15 | C14 | 59.8° | 60.0° |
| C13 | C15 | H15 | 131.0° | 117.5° |
| C13 | C15 | H15A | 131.0° | 117.5° |
| C14 | C13 | H13 | 136.0° | 117.5° |
| C13 | C14 | C15 | 59.9° | 60.0° |
| C13 | C14 | H14 | 130.9° | 117.5° |
| C13 | C14 | H14A | 131.0° | 117.5° |
| C15 | C14 | H14 | 131.0° | 117.5° |
| C15 | C14 | H14A | 131.0° | 117.5° |
| C14 | C15 | H15 | 131.0° | 117.5° |
| C14 | C15 | H15A | 131.0° | 117.5° |
| H14 | C14 | H14A | 81.7° | 115.6° |
| H15 | C15 | H15A | 81.6° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | F3 | F1 | 120.6° | 120.1° |
| O1 | C1 | F3 | F2 | 122.9° | 120.0° |
| O1 | C1 | F1 | F2 | 123.0° | 119.9° |
| C1 | O1 | C2 | C3 | 128.6° | 0.4° |
| C1 | O1 | C2 | C7 | 56.8° | 180.0° |
| F3 | C1 | F1 | F2 | 116.0° | 120.0° |
| F3 | C1 | O1 | C2 | 40.7° | 180.0° |
| F1 | C1 | O1 | C2 | 161.0° | 59.9° |
| F2 | C1 | O1 | C2 | 78.8° | 60.0° |
| C9 | N1 | C10 | HN1 | 180.0° | 179.9° |
| C9 | N1 | C10 | N2 | 170.5° | 179.9° |
| N1 | C9 | O2 | C8 | 179.6° | 180.0° |
| N1 | C9 | C8 | C5 | 95.4° | 180.0° |
| N1 | C9 | C8 | H8 | 144.6° | 60.1° |
| N1 | C9 | C8 | H8A | 24.6° | 60.0° |
| C9 | N1 | C10 | C12 | 1.7° | 0.0° |
| N1 | C10 | N2 | C12 | 173.6° | 179.9° |
| N1 | C10 | N2 | N3 | 173.1° | 179.7° |
| C10 | N1 | C9 | O2 | 2.9° | 0.0° |
| C10 | N1 | C9 | C8 | 176.8° | 180.0° |
| N1 | C10 | C12 | C11 | 172.1° | 179.8° |
| N1 | C10 | C12 | H12 | 7.9° | 0.0° |
| N1 | C10 | N2 | HN2 | 6.9° | 0.1° |
| HN1 | N1 | C10 | N2 | 9.5° | 0.1° |
| HN1 | N1 | C9 | O2 | 177.1° | 180.0° |
| HN1 | N1 | C9 | C8 | 3.2° | 0.1° |
| HN1 | N1 | C10 | C12 | 178.3° | 180.0° |
| O1 | C2 | C3 | C7 | 174.4° | 179.6° |
| O1 | C2 | C3 | C4 | 172.5° | 180.0° |
| O1 | C2 | C3 | H3 | 7.5° | 0.2° |
| O1 | C2 | C7 | C6 | 172.8° | 179.7° |
| O1 | C2 | C7 | H7 | 7.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C4 | H4 | 179.2° | 179.9° |
| C3 | C2 | C7 | C6 | 1.5° | 0.6° |
| C3 | C2 | C7 | H7 | 178.5° | 179.7° |
| C7 | C2 | C3 | C4 | 1.9° | 0.3° |
| C7 | C2 | C3 | H3 | 178.1° | 179.8° |
| C2 | C7 | C6 | C5 | 0.0° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | H6 | 180.0° | 179.7° |
| C10 | N2 | N3 | HN2 | 180.0° | 179.8° |
| C10 | N2 | N3 | C11 | 0.1° | 0.2° |
| N2 | C10 | C12 | C11 | 0.8° | 0.1° |
| N2 | C10 | C12 | H12 | 179.3° | 179.9° |
| N3 | N2 | C10 | C12 | 0.5° | 0.2° |
| N2 | N3 | C11 | C13 | 179.7° | 179.9° |
| N2 | N3 | C11 | C12 | 0.4° | 0.1° |
| O2 | C9 | C8 | C5 | 85.0° | 0.0° |
| O2 | C9 | C8 | H8 | 35.0° | 120.0° |
| O2 | C9 | C8 | H8A | 155.0° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 177.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| H3 | C3 | C4 | C5 | 179.2° | 179.9° |
| H3 | C3 | C4 | H4 | 0.8° | 0.1° |
| N3 | C11 | C12 | C10 | 0.7° | 0.0° |
| N3 | C11 | C13 | C12 | 179.9° | 179.8° |
| N3 | C11 | C12 | H12 | 179.4° | 179.8° |
| N3 | C11 | C13 | C15 | 137.5° | 163.8° |
| N3 | C11 | C13 | C14 | 151.1° | 95.1° |
| N3 | C11 | C13 | H13 | 6.2° | 50.6° |
| C11 | N3 | N2 | HN2 | 179.9° | 180.0° |
| C4 | C5 | C8 | C6 | 178.5° | 179.9° |
| C4 | C5 | C6 | C7 | 1.1° | 0.4° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C4 | C5 | C8 | C9 | 89.1° | 90.1° |
| C4 | C5 | C8 | H8 | 30.9° | 150.0° |
| C4 | C5 | C8 | H8A | 150.9° | 30.0° |
| H4 | C4 | C5 | C8 | 2.2° | 0.0° |
| H4 | C4 | C5 | C6 | 179.3° | 179.9° |
| C8 | C5 | C6 | C7 | 177.4° | 179.7° |
| C8 | C5 | C6 | H6 | 2.6° | 0.0° |
| C5 | C8 | C9 | H8 | 120.0° | 119.9° |
| C5 | C8 | C9 | H8A | 120.0° | 120.0° |
| C5 | C8 | H8 | H8A | 119.6° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 179.9° | 179.7° |
| C6 | C5 | C8 | C9 | 92.4° | 90.0° |
| C6 | C5 | C8 | H8 | 147.6° | 30.0° |
| C6 | C5 | C8 | H8A | 27.6° | 149.9° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| C9 | C8 | H8 | H8A | 119.6° | 120.0° |
| C10 | C12 | C11 | C13 | 179.4° | 179.8° |
| C10 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C10 | N2 | HN2 | 179.5° | 180.0° |
| C13 | C11 | C12 | H12 | 0.6° | 0.0° |
| C11 | C13 | C15 | C14 | 108.0° | 107.5° |
| C11 | C13 | C15 | H13 | 125.1° | 145.0° |
| C11 | C13 | C14 | H13 | 124.1° | 145.0° |
| C11 | C13 | C14 | H14 | 127.9° | 145.0° |
| C11 | C13 | C14 | H14A | 7.9° | 0.0° |
| C11 | C13 | C15 | H15 | 11.9° | 0.0° |
| C11 | C13 | C15 | H15A | 132.0° | 144.9° |
| C12 | C11 | C13 | C15 | 42.5° | 16.0° |
| C12 | C11 | C13 | C14 | 28.8° | 84.7° |
| C12 | C11 | C13 | H13 | 173.7° | 129.6° |
| C15 | C13 | C14 | H13 | 123.8° | 107.5° |
| C13 | C15 | C14 | H15 | 120.0° | 107.4° |
| C13 | C15 | C14 | H15A | 120.0° | 107.5° |
| C13 | C15 | C14 | H14 | 120.0° | 107.5° |
| C13 | C15 | C14 | H14A | 120.0° | 107.5° |
| C13 | C15 | H15 | H15A | 138.7° | 145.7° |
| C13 | C14 | H14 | H14A | 138.6° | 145.7° |
| H13 | C13 | C14 | H14 | 3.8° | 0.0° |
| H13 | C13 | C14 | H14A | 116.2° | 145.0° |
| H13 | C13 | C15 | H15 | 113.1° | 145.0° |
| H13 | C13 | C15 | H15A | 6.9° | 0.0° |
| C15 | C14 | H14 | H14A | 138.6° | 145.7° |
| C14 | C15 | H15 | H15A | 138.7° | 145.7° |
| H14 | C14 | C15 | H15 | 120.0° | 145.1° |
| H14 | C14 | C15 | H15A | 0.0° | 0.0° |
| H14A | C14 | C15 | H15 | 0.0° | 0.0° |
| H14A | C14 | C15 | H15A | 120.0° | 145.0° |
