5FS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C09 | sing | 1.36Å | 1.33Å | |
| C09 | C10 | doub | 1.39Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.33Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.32Å | Aromatic |
| C11 | C05 | doub | 1.39Å | 1.34Å | Aromatic |
| C07 | C05 | sing | 1.40Å | 1.34Å | Aromatic |
| C07 | C17 | sing | 1.51Å | 1.50Å | |
| C05 | C02 | sing | 1.48Å | 1.34Å | |
| C02 | C01 | doub | 1.34Å | 1.33Å | |
| C02 | C03 | sing | 1.46Å | 1.33Å | |
| O02 | C14 | sing | 1.36Å | 1.34Å | |
| C14 | C15 | doub | 1.39Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.32Å | Aromatic |
| C01 | S01 | sing | 1.78Å | 1.77Å | |
| C13 | C12 | doub | 1.38Å | 1.32Å | Aromatic |
| C16 | C06 | doub | 1.39Å | 1.33Å | Aromatic |
| C12 | C06 | sing | 1.39Å | 1.32Å | Aromatic |
| C12 | C18 | sing | 1.51Å | 1.49Å | |
| C06 | C03 | sing | 1.48Å | 1.33Å | |
| C03 | C04 | doub | 1.34Å | 1.33Å | |
| C04 | S01 | sing | 1.78Å | 1.77Å | |
| O03 | S01 | doub | 1.42Å | 1.40Å | |
| S01 | O04 | doub | 1.42Å | 1.39Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| O02 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C09 | C10 | 122.7° | 119.9° |
| O01 | C09 | C08 | 120.1° | 119.9° |
| C09 | O01 | H1 | 109.5° | 114.0° |
| C10 | C09 | C08 | 117.2° | 120.1° |
| C09 | C10 | C11 | 120.3° | 120.1° |
| C09 | C10 | H4 | 119.8° | 119.9° |
| C09 | C08 | C07 | 123.5° | 120.1° |
| C09 | C08 | H3 | 118.3° | 120.0° |
| C10 | C11 | C05 | 122.5° | 119.9° |
| C11 | C10 | H4 | 119.9° | 119.9° |
| C10 | C11 | H15 | 118.7° | 120.1° |
| C08 | C07 | C05 | 119.9° | 119.9° |
| C08 | C07 | C17 | 113.5° | 120.1° |
| C07 | C08 | H3 | 118.3° | 120.0° |
| C11 | C05 | C07 | 116.6° | 119.8° |
| C11 | C05 | C02 | 118.2° | 120.1° |
| C05 | C11 | H15 | 118.7° | 120.0° |
| C05 | C07 | C17 | 126.6° | 120.0° |
| C07 | C05 | C02 | 125.2° | 120.1° |
| C07 | C17 | H8 | 109.5° | 109.5° |
| C07 | C17 | H9 | 109.5° | 109.4° |
| C07 | C17 | H10 | 109.4° | 109.5° |
| C05 | C02 | C01 | 119.3° | 121.2° |
| C05 | C02 | C03 | 128.0° | 121.2° |
| C01 | C02 | C03 | 109.6° | 117.6° |
| C02 | C01 | S01 | 118.7° | 103.1° |
| C02 | C01 | H14 | 120.6° | 128.5° |
| C02 | C03 | C06 | 127.7° | 121.2° |
| C02 | C03 | C04 | 111.7° | 117.6° |
| O02 | C14 | C15 | 121.3° | 120.0° |
| O02 | C14 | C13 | 121.8° | 119.9° |
| C14 | O02 | H16 | 109.5° | 114.0° |
| C15 | C14 | C13 | 116.9° | 120.1° |
| C14 | C15 | C16 | 120.4° | 120.1° |
| C14 | C15 | H6 | 119.8° | 119.9° |
| C14 | C13 | C12 | 123.2° | 120.1° |
| C14 | C13 | H5 | 118.4° | 119.9° |
| C15 | C16 | C06 | 122.5° | 119.9° |
| C16 | C15 | H6 | 119.8° | 120.0° |
| C15 | C16 | H7 | 118.7° | 120.0° |
| C01 | S01 | C04 | 80.1° | 98.7° |
| C01 | S01 | O03 | 111.7° | 107.7° |
| C01 | S01 | O04 | 112.6° | 107.7° |
| S01 | C01 | H14 | 120.6° | 128.4° |
| C13 | C12 | C06 | 119.8° | 119.9° |
| C13 | C12 | C18 | 115.5° | 120.0° |
| C12 | C13 | H5 | 118.4° | 120.0° |
| C16 | C06 | C12 | 117.1° | 119.9° |
| C16 | C06 | C03 | 118.3° | 120.1° |
| C06 | C16 | H7 | 118.7° | 120.0° |
| C06 | C12 | C18 | 124.7° | 120.1° |
| C12 | C06 | C03 | 124.5° | 120.1° |
| C12 | C18 | H11 | 109.5° | 109.5° |
| C12 | C18 | H12 | 109.4° | 109.5° |
| C12 | C18 | H13 | 109.5° | 109.4° |
| C06 | C03 | C04 | 120.5° | 121.2° |
| C03 | C04 | S01 | 118.5° | 103.0° |
| C03 | C04 | H2 | 120.8° | 128.5° |
| C04 | S01 | O03 | 112.6° | 107.7° |
| C04 | S01 | O04 | 107.4° | 107.7° |
| S01 | C04 | H2 | 120.8° | 128.5° |
| O03 | S01 | O04 | 123.9° | 124.3° |
| H8 | C17 | H9 | 109.4° | 109.5° |
| H8 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C09 | C10 | C08 | 179.1° | 180.0° |
| O01 | C09 | C10 | C11 | 179.6° | 179.7° |
| O01 | C09 | C08 | C07 | 179.7° | 180.0° |
| O01 | C09 | C08 | H3 | 0.3° | 0.0° |
| O01 | C09 | C10 | H4 | 0.4° | 0.0° |
| C09 | C10 | C11 | H4 | 180.0° | 179.8° |
| C10 | C09 | C08 | C07 | 0.6° | 0.0° |
| C09 | C10 | C11 | C05 | 0.2° | 0.5° |
| C10 | C09 | O01 | H1 | 180.0° | 90.0° |
| C10 | C09 | C08 | H3 | 179.4° | 180.0° |
| C09 | C10 | C11 | H15 | 179.8° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 0.3° |
| C09 | C08 | C07 | H3 | 180.0° | 180.0° |
| C09 | C08 | C07 | C05 | 0.4° | 0.0° |
| C09 | C08 | C07 | C17 | 179.4° | 180.0° |
| C08 | C09 | O01 | H1 | 0.9° | 90.0° |
| C08 | C09 | C10 | H4 | 179.5° | 180.0° |
| C10 | C11 | C05 | H15 | 180.0° | 179.5° |
| C10 | C11 | C05 | C07 | 0.0° | 0.5° |
| C10 | C11 | C05 | C02 | 179.8° | 179.7° |
| C08 | C07 | C05 | C11 | 0.1° | 0.2° |
| C08 | C07 | C05 | C17 | 179.8° | 180.0° |
| C08 | C07 | C05 | C02 | 179.9° | 180.0° |
| C08 | C07 | C17 | H8 | 89.9° | 90.0° |
| C08 | C07 | C17 | H9 | 150.1° | 30.0° |
| C08 | C07 | C17 | H10 | 30.1° | 149.9° |
| C11 | C05 | C07 | C02 | 179.8° | 179.8° |
| C11 | C05 | C07 | C17 | 179.7° | 179.8° |
| C11 | C05 | C02 | C01 | 125.2° | 104.8° |
| C11 | C05 | C02 | C03 | 32.9° | 75.5° |
| C05 | C11 | C10 | H4 | 179.8° | 179.7° |
| C07 | C05 | C02 | C01 | 54.6° | 75.0° |
| C07 | C05 | C02 | C03 | 147.3° | 104.7° |
| C05 | C07 | C08 | H3 | 179.6° | 180.0° |
| C05 | C07 | C17 | H8 | 89.8° | 90.0° |
| C05 | C07 | C17 | H9 | 30.1° | 150.0° |
| C05 | C07 | C17 | H10 | 150.1° | 30.1° |
| C07 | C05 | C11 | H15 | 180.0° | 180.0° |
| C17 | C07 | C05 | C02 | 0.1° | 0.0° |
| C17 | C07 | C08 | H3 | 0.6° | 0.0° |
| C07 | C17 | H8 | H9 | 120.0° | 120.0° |
| C07 | C17 | H8 | H10 | 120.0° | 120.0° |
| C07 | C17 | H9 | H10 | 120.0° | 119.9° |
| C05 | C02 | C01 | C03 | 161.8° | 179.7° |
| C05 | C02 | C01 | S01 | 175.5° | 179.7° |
| C05 | C02 | C03 | C06 | 14.2° | 0.3° |
| C05 | C02 | C03 | C04 | 169.8° | 179.8° |
| C05 | C02 | C01 | H14 | 4.6° | 0.2° |
| C02 | C05 | C11 | H15 | 0.2° | 0.2° |
| C02 | C01 | S01 | H14 | 180.0° | 179.9° |
| C01 | C02 | C03 | C06 | 174.0° | 180.0° |
| C01 | C02 | C03 | C04 | 10.0° | 0.0° |
| C02 | C01 | S01 | C04 | 9.7° | 0.0° |
| C02 | C01 | S01 | O03 | 120.2° | 111.8° |
| C02 | C01 | S01 | O04 | 95.2° | 111.9° |
| C03 | C02 | C01 | S01 | 13.6° | 0.0° |
| C02 | C03 | C06 | C16 | 121.9° | 75.3° |
| C02 | C03 | C06 | C12 | 57.9° | 104.9° |
| C02 | C03 | C06 | C04 | 175.7° | 180.0° |
| C02 | C03 | C04 | S01 | 3.1° | 0.0° |
| C02 | C03 | C04 | H2 | 176.9° | 180.0° |
| C03 | C02 | C01 | H14 | 166.4° | 179.9° |
| O02 | C14 | C15 | C13 | 179.8° | 179.7° |
| O02 | C14 | C15 | C16 | 180.0° | 180.0° |
| O02 | C14 | C13 | C12 | 180.0° | 179.7° |
| O02 | C14 | C13 | H5 | 0.0° | 0.2° |
| O02 | C14 | C15 | H6 | 0.0° | 0.3° |
| C14 | C15 | C16 | H6 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | C15 | C16 | C06 | 0.2° | 0.5° |
| C15 | C14 | C13 | H5 | 179.8° | 180.0° |
| C14 | C15 | C16 | H7 | 179.8° | 180.0° |
| C15 | C14 | O02 | H16 | 180.0° | 90.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C06 | 0.2° | 0.1° |
| C14 | C13 | C12 | C18 | 179.8° | 180.0° |
| C13 | C14 | C15 | H6 | 179.8° | 179.9° |
| C13 | C14 | O02 | H16 | 0.2° | 89.7° |
| C15 | C16 | C06 | H7 | 180.0° | 179.5° |
| C15 | C16 | C06 | C12 | 0.2° | 0.5° |
| C15 | C16 | C06 | C03 | 179.9° | 179.7° |
| C01 | S01 | C04 | C03 | 3.4° | 0.0° |
| C01 | S01 | C04 | O03 | 109.5° | 111.9° |
| C01 | S01 | C04 | O04 | 110.7° | 111.8° |
| C01 | S01 | O03 | O04 | 139.9° | 127.2° |
| C01 | S01 | C04 | H2 | 176.6° | 180.0° |
| C13 | C12 | C06 | C16 | 0.3° | 0.2° |
| C13 | C12 | C06 | C18 | 179.5° | 179.9° |
| C13 | C12 | C06 | C03 | 179.9° | 180.0° |
| C13 | C12 | C18 | H11 | 90.2° | 90.0° |
| C13 | C12 | C18 | H12 | 149.8° | 30.1° |
| C13 | C12 | C18 | H13 | 29.8° | 150.0° |
| C16 | C06 | C12 | C03 | 179.9° | 179.8° |
| C16 | C06 | C12 | C18 | 179.7° | 179.8° |
| C16 | C06 | C03 | C04 | 62.4° | 104.8° |
| C06 | C16 | C15 | H6 | 179.8° | 179.8° |
| C12 | C06 | C03 | C04 | 117.7° | 75.0° |
| C06 | C12 | C13 | H5 | 179.8° | 180.0° |
| C12 | C06 | C16 | H7 | 179.8° | 180.0° |
| C06 | C12 | C18 | H11 | 90.3° | 89.9° |
| C06 | C12 | C18 | H12 | 29.7° | 150.0° |
| C06 | C12 | C18 | H13 | 149.7° | 30.0° |
| C18 | C12 | C06 | C03 | 0.4° | 0.0° |
| C18 | C12 | C13 | H5 | 0.2° | 0.1° |
| C12 | C18 | H11 | H12 | 120.0° | 120.1° |
| C12 | C18 | H11 | H13 | 120.0° | 119.9° |
| C12 | C18 | H12 | H13 | 120.0° | 119.9° |
| C06 | C03 | C04 | S01 | 179.4° | 180.0° |
| C06 | C03 | C04 | H2 | 0.6° | 0.0° |
| C03 | C06 | C16 | H7 | 0.1° | 0.2° |
| C03 | C04 | S01 | H2 | 180.0° | 180.0° |
| C03 | C04 | S01 | O03 | 112.8° | 111.8° |
| C03 | C04 | S01 | O04 | 107.4° | 111.9° |
| C04 | S01 | O03 | O04 | 132.1° | 127.2° |
| C04 | S01 | C01 | H14 | 170.4° | 180.0° |
| O03 | S01 | C04 | H2 | 67.1° | 68.1° |
| O03 | S01 | C01 | H14 | 59.9° | 68.1° |
| O04 | S01 | C04 | H2 | 72.7° | 68.1° |
| O04 | S01 | C01 | H14 | 84.8° | 68.2° |
| H4 | C10 | C11 | H15 | 0.2° | 0.2° |
| H6 | C15 | C16 | H7 | 0.2° | 0.3° |
| H8 | C17 | H9 | H10 | 120.0° | 120.1° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
