72Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C5 | sing | 1.40Å | 1.38Å | |
| F2 | C9 | sing | 1.40Å | 1.38Å | |
| C5 | C9 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.54Å | 1.48Å | |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| O1 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| O4 | C13 | sing | 1.36Å | 1.35Å | |
| O4 | C2 | sing | 1.36Å | 1.35Å | |
| C8 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| F3 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.43Å | 1.29Å | |
| O2 | S1 | doub | 1.42Å | 1.46Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.64Å | |
| C16 | N1 | trip | 1.14Å | 1.17Å | |
| S1 | C17 | sing | 1.81Å | 1.67Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C5 | C9 | 111.8° | 110.9° |
| F1 | C5 | C6 | 105.3° | 110.8° |
| F1 | C5 | H7 | 113.1° | 110.9° |
| F2 | C9 | C5 | 110.8° | 110.4° |
| F2 | C9 | C8 | 118.5° | 110.3° |
| F2 | C9 | H6 | 110.4° | 110.2° |
| C9 | C5 | C6 | 104.2° | 102.4° |
| C5 | C9 | C8 | 99.3° | 105.2° |
| C5 | C9 | H6 | 108.2° | 110.3° |
| C9 | C5 | H7 | 110.5° | 110.8° |
| C5 | C6 | O1 | 96.7° | 110.3° |
| C5 | C6 | C7 | 105.5° | 105.1° |
| C6 | C5 | H7 | 111.4° | 110.8° |
| C5 | C6 | H8 | 114.4° | 110.3° |
| C9 | C8 | C2 | 125.8° | 130.4° |
| C9 | C8 | C7 | 114.6° | 109.8° |
| C8 | C9 | H6 | 108.8° | 110.3° |
| O1 | C6 | C7 | 108.5° | 110.3° |
| O1 | C6 | H8 | 115.4° | 110.4° |
| C6 | O1 | H9 | 109.5° | 114.0° |
| C6 | C7 | C8 | 105.3° | 109.7° |
| C6 | C7 | C1 | 130.9° | 130.3° |
| C7 | C6 | H8 | 114.5° | 110.3° |
| C13 | O4 | C2 | 122.7° | 118.0° |
| O4 | C13 | C14 | 121.4° | 119.9° |
| O4 | C13 | C12 | 115.7° | 120.0° |
| O4 | C2 | C8 | 112.6° | 119.9° |
| O4 | C2 | C3 | 128.2° | 120.0° |
| C2 | C8 | C7 | 119.2° | 119.8° |
| C8 | C2 | C3 | 119.1° | 120.1° |
| C8 | C7 | C1 | 123.8° | 119.9° |
| C13 | C14 | C15 | 117.1° | 120.2° |
| C14 | C13 | C12 | 122.9° | 120.1° |
| C13 | C14 | H2 | 121.5° | 119.9° |
| C14 | C15 | F3 | 119.6° | 119.9° |
| C14 | C15 | C10 | 121.2° | 120.2° |
| C15 | C14 | H2 | 121.5° | 119.9° |
| C13 | C12 | C11 | 119.7° | 119.8° |
| C13 | C12 | H1 | 120.2° | 120.1° |
| F3 | C15 | C10 | 119.2° | 119.9° |
| C15 | C10 | C11 | 120.0° | 119.9° |
| C15 | C10 | H3 | 120.0° | 120.1° |
| C2 | C3 | C4 | 121.6° | 119.9° |
| C2 | C3 | H4 | 119.2° | 120.0° |
| C7 | C1 | C4 | 116.7° | 120.3° |
| C7 | C1 | S1 | 123.0° | 119.8° |
| C12 | C11 | C10 | 119.1° | 119.8° |
| C12 | C11 | C16 | 115.9° | 120.1° |
| C11 | C12 | H1 | 120.1° | 120.1° |
| C10 | C11 | C16 | 124.8° | 120.1° |
| C11 | C10 | H3 | 120.0° | 120.0° |
| C11 | C16 | N1 | 178.6° | 180.0° |
| O2 | S1 | C1 | 108.3° | 104.3° |
| O2 | S1 | C17 | 108.9° | 110.5° |
| O2 | S1 | O3 | 102.9° | 121.1° |
| C3 | C4 | C1 | 119.4° | 120.1° |
| C4 | C3 | H4 | 119.2° | 120.1° |
| C3 | C4 | H5 | 120.3° | 119.9° |
| C4 | C1 | S1 | 120.2° | 119.9° |
| C1 | C4 | H5 | 120.3° | 120.0° |
| C1 | S1 | C17 | 110.8° | 104.4° |
| C1 | S1 | O3 | 117.1° | 104.3° |
| C17 | S1 | O3 | 108.3° | 110.5° |
| S1 | C17 | H10 | 109.5° | 109.5° |
| S1 | C17 | H11 | 109.5° | 109.5° |
| S1 | C17 | H12 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C5 | C9 | F2 | 17.0° | 27.0° |
| F1 | C5 | C9 | C6 | 113.3° | 118.3° |
| F1 | C5 | C9 | H7 | 127.0° | 123.5° |
| F1 | C5 | C6 | H7 | 123.0° | 123.5° |
| F1 | C5 | C9 | C8 | 142.4° | 91.9° |
| F1 | C5 | C6 | O1 | 40.3° | 27.0° |
| F1 | C5 | C6 | C7 | 151.7° | 91.9° |
| F1 | C5 | C9 | H6 | 104.2° | 149.2° |
| F1 | C5 | C6 | H8 | 81.6° | 149.2° |
| F2 | C9 | C5 | C8 | 125.4° | 119.0° |
| F2 | C9 | C5 | H6 | 121.2° | 122.1° |
| F2 | C9 | C5 | C6 | 96.2° | 145.3° |
| F2 | C9 | C8 | H6 | 127.1° | 122.0° |
| F2 | C9 | C8 | C2 | 82.6° | 43.7° |
| F2 | C9 | C8 | C7 | 104.4° | 136.2° |
| F2 | C9 | C5 | H7 | 144.0° | 96.5° |
| C9 | C5 | C6 | H7 | 119.2° | 118.2° |
| C5 | C9 | C8 | H6 | 113.0° | 119.0° |
| C9 | C5 | C6 | O1 | 77.5° | 145.3° |
| C9 | C5 | C6 | C7 | 33.9° | 26.4° |
| C5 | C9 | C8 | C2 | 157.5° | 162.8° |
| C5 | C9 | C8 | C7 | 15.5° | 17.2° |
| C9 | C5 | C6 | H8 | 160.6° | 92.5° |
| C6 | C5 | C9 | C8 | 29.1° | 26.3° |
| C5 | C6 | O1 | C7 | 108.8° | 115.7° |
| C5 | C6 | O1 | H8 | 121.1° | 122.2° |
| C5 | C6 | C7 | H8 | 126.7° | 118.9° |
| C5 | C6 | C7 | C8 | 24.2° | 17.2° |
| C5 | C6 | C7 | C1 | 156.8° | 162.8° |
| C6 | C5 | C9 | H6 | 142.6° | 92.6° |
| C5 | C6 | O1 | H9 | 180.0° | 61.5° |
| C9 | C8 | C7 | C6 | 4.8° | 0.0° |
| C9 | C8 | C2 | O4 | 4.6° | 0.1° |
| C9 | C8 | C2 | C7 | 172.7° | 179.9° |
| C9 | C8 | C2 | C3 | 176.0° | 179.8° |
| C9 | C8 | C7 | C1 | 176.2° | 180.0° |
| C8 | C9 | C5 | H7 | 90.6° | 144.5° |
| O1 | C6 | C7 | H8 | 130.5° | 122.2° |
| O1 | C6 | C7 | C8 | 78.5° | 136.1° |
| O1 | C6 | C7 | C1 | 100.4° | 43.9° |
| O1 | C6 | C5 | H7 | 163.3° | 96.5° |
| C6 | C7 | C8 | C2 | 178.3° | 180.0° |
| C6 | C7 | C8 | C1 | 179.0° | 180.0° |
| C6 | C7 | C1 | C4 | 180.0° | 179.7° |
| C6 | C7 | C1 | S1 | 0.4° | 0.1° |
| C7 | C6 | C5 | H7 | 85.3° | 144.6° |
| C7 | C6 | O1 | H9 | 71.2° | 177.2° |
| C13 | O4 | C2 | C8 | 179.8° | 174.0° |
| O4 | C13 | C14 | C12 | 179.6° | 180.0° |
| O4 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | O4 | C2 | C3 | 0.5° | 6.3° |
| O4 | C13 | C12 | C11 | 178.1° | 180.0° |
| O4 | C13 | C12 | H1 | 1.9° | 0.0° |
| O4 | C13 | C14 | H2 | 0.1° | 0.0° |
| O4 | C2 | C8 | C3 | 179.4° | 179.7° |
| O4 | C2 | C8 | C7 | 177.3° | 180.0° |
| C2 | O4 | C13 | C14 | 93.4° | 112.4° |
| C2 | O4 | C13 | C12 | 86.9° | 67.6° |
| O4 | C2 | C3 | C4 | 178.0° | 179.9° |
| O4 | C2 | C3 | H4 | 2.0° | 0.0° |
| C2 | C8 | C7 | C1 | 2.7° | 0.0° |
| C8 | C2 | C3 | C4 | 2.6° | 0.3° |
| C8 | C2 | C3 | H4 | 177.4° | 179.7° |
| C2 | C8 | C9 | H6 | 44.5° | 78.3° |
| C7 | C8 | C2 | C3 | 3.2° | 0.3° |
| C8 | C7 | C1 | C4 | 1.3° | 0.3° |
| C8 | C7 | C1 | S1 | 179.1° | 180.0° |
| C7 | C8 | C9 | H6 | 128.5° | 101.8° |
| C8 | C7 | C6 | H8 | 151.0° | 101.7° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C13 | C14 | C15 | F3 | 179.7° | 179.9° |
| C13 | C14 | C15 | C10 | 1.0° | 0.4° |
| C14 | C13 | C12 | C11 | 1.5° | 0.0° |
| C14 | C13 | C12 | H1 | 178.4° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | F3 | C10 | 179.3° | 179.7° |
| C14 | C15 | C10 | C11 | 0.3° | 0.7° |
| C14 | C15 | C10 | H3 | 179.8° | 180.0° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 2.8° | 0.3° |
| C13 | C12 | C11 | C16 | 177.8° | 180.0° |
| C12 | C13 | C14 | H2 | 179.7° | 180.0° |
| F3 | C15 | C10 | C11 | 179.1° | 179.7° |
| F3 | C15 | C14 | H2 | 0.3° | 0.0° |
| F3 | C15 | C10 | H3 | 0.9° | 0.3° |
| C15 | C10 | C11 | C12 | 2.2° | 0.6° |
| C15 | C10 | C11 | H3 | 180.0° | 179.3° |
| C15 | C10 | C11 | C16 | 176.7° | 179.7° |
| C10 | C15 | C14 | H2 | 179.0° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C1 | 1.2° | 0.0° |
| C2 | C3 | C4 | H5 | 178.7° | 179.9° |
| C7 | C1 | S1 | O2 | 44.6° | 51.0° |
| C7 | C1 | C4 | C3 | 0.5° | 0.3° |
| C7 | C1 | C4 | S1 | 179.6° | 179.8° |
| C7 | C1 | S1 | C17 | 74.7° | 65.0° |
| C7 | C1 | S1 | O3 | 160.4° | 178.9° |
| C7 | C1 | C4 | H5 | 179.5° | 179.8° |
| C1 | C7 | C6 | H8 | 30.1° | 78.3° |
| C12 | C11 | C10 | C16 | 174.6° | 179.7° |
| C12 | C11 | C16 | N1 | 136.6° | 74.3° |
| C12 | C11 | C10 | H3 | 177.9° | 179.9° |
| C10 | C11 | C16 | N1 | 48.6° | 105.5° |
| C10 | C11 | C12 | H1 | 177.2° | 179.7° |
| C16 | C11 | C12 | H1 | 2.2° | 0.0° |
| C16 | C11 | C10 | H3 | 3.3° | 0.3° |
| O2 | S1 | C1 | C4 | 134.9° | 129.2° |
| O2 | S1 | C1 | C17 | 119.4° | 116.1° |
| O2 | S1 | C1 | O3 | 115.7° | 127.9° |
| O2 | S1 | C17 | O3 | 111.2° | 136.8° |
| O2 | S1 | C17 | H10 | 180.0° | 51.6° |
| O2 | S1 | C17 | H11 | 60.0° | 68.4° |
| O2 | S1 | C17 | H12 | 60.0° | 171.6° |
| C3 | C4 | C1 | H5 | 180.0° | 179.9° |
| C3 | C4 | C1 | S1 | 179.9° | 179.9° |
| C4 | C1 | S1 | C17 | 105.7° | 114.8° |
| C4 | C1 | S1 | O3 | 19.2° | 1.3° |
| C1 | C4 | C3 | H4 | 178.8° | 180.0° |
| C1 | S1 | C17 | O3 | 129.8° | 111.6° |
| S1 | C1 | C4 | H5 | 0.1° | 0.0° |
| C1 | S1 | C17 | H10 | 60.9° | 60.0° |
| C1 | S1 | C17 | H11 | 179.0° | 180.0° |
| C1 | S1 | C17 | H12 | 59.1° | 60.0° |
| S1 | C17 | H10 | H11 | 120.0° | 120.0° |
| S1 | C17 | H10 | H12 | 120.0° | 119.9° |
| S1 | C17 | H11 | H12 | 120.0° | 119.9° |
| O3 | S1 | C17 | H10 | 68.8° | 171.6° |
| O3 | S1 | C17 | H11 | 51.2° | 68.4° |
| O3 | S1 | C17 | H12 | 171.2° | 51.6° |
| H4 | C3 | C4 | H5 | 1.3° | 0.1° |
| H6 | C9 | C5 | H7 | 22.8° | 25.6° |
| H7 | C5 | C6 | H8 | 41.5° | 25.7° |
| H8 | C6 | O1 | H9 | 58.9° | 60.6° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
