3OS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C19 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | F8 | sing | 1.35Å | 1.33Å | |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | trip | 1.17Å | 1.19Å | |
| C15 | H15 | sing | 1.05Å | 1.06Å | |
| C17 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C1 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| N2 | C1 | sing | 1.39Å | 1.43Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | N2 | sing | 1.40Å | 1.42Å | |
| C3 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| F10 | C9 | sing | 1.35Å | 1.32Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.43Å | 1.41Å | |
| C16 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| F18 | C17 | sing | 1.35Å | 1.33Å | |
| C19 | N20 | doub | 1.29Å | 1.30Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N20 | O21 | sing | 1.42Å | 1.42Å | |
| O21 | C22 | sing | 1.43Å | 1.45Å | |
| C23 | O24 | sing | 1.43Å | 1.43Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| C25 | C4 | sing | 1.47Å | 1.48Å | |
| C25 | N27 | sing | 1.35Å | 1.39Å | |
| O26 | C25 | doub | 1.22Å | 1.23Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| O28 | N27 | sing | 1.42Å | 1.43Å | |
| C29 | O28 | sing | 1.43Å | 1.42Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | C29 | sing | 1.53Å | 1.50Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| O31 | C30 | sing | 1.43Å | 1.41Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.0° | 119.8° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C4 | C1 | 120.9° | 119.8° |
| C5 | C4 | C25 | 117.9° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | C19 | 121.3° | 120.0° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C19 | C6 | C7 | 119.1° | 120.0° |
| C6 | C19 | N20 | 124.1° | 120.0° |
| C6 | C19 | H19 | 117.9° | 120.0° |
| C6 | C7 | F8 | 120.9° | 119.9° |
| C6 | C7 | C9 | 120.5° | 120.2° |
| F8 | C7 | C9 | 118.6° | 119.9° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.1° |
| C12 | C13 | C16 | 120.6° | 119.9° |
| C14 | C15 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | 179.4° | 180.0° |
| C17 | C3 | N2 | 117.9° | 119.9° |
| C17 | C3 | C11 | 117.0° | 120.1° |
| C3 | C17 | C16 | 122.3° | 120.0° |
| C3 | C17 | F18 | 119.1° | 120.0° |
| C23 | C22 | H22 | 109.4° | 109.4° |
| C23 | C22 | H22A | 109.4° | 109.4° |
| C23 | C22 | O21 | 109.8° | 109.4° |
| C22 | C23 | O24 | 108.2° | 109.5° |
| C22 | C23 | H23 | 109.9° | 109.5° |
| C22 | C23 | H23A | 109.9° | 109.5° |
| H22 | C22 | H22A | 109.6° | 109.5° |
| H22 | C22 | O21 | 109.3° | 109.5° |
| H22A | C22 | O21 | 109.3° | 109.5° |
| C4 | C1 | C9 | 116.7° | 120.0° |
| C4 | C1 | N2 | 120.1° | 120.0° |
| C1 | C4 | C25 | 121.1° | 120.1° |
| C9 | C1 | N2 | 123.1° | 120.0° |
| C1 | C9 | C7 | 122.3° | 120.1° |
| C1 | C9 | F10 | 119.8° | 119.9° |
| C1 | N2 | HN2 | 113.7° | 120.0° |
| C1 | N2 | C3 | 132.7° | 120.0° |
| HN2 | N2 | C3 | 113.6° | 120.0° |
| N2 | C3 | C11 | 125.1° | 120.0° |
| C3 | C11 | H11 | 119.4° | 119.9° |
| C3 | C11 | C12 | 121.3° | 120.1° |
| C7 | C9 | F10 | 117.9° | 119.9° |
| H11 | C11 | C12 | 119.3° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C14 | C13 | C16 | 120.0° | 120.1° |
| C13 | C16 | C17 | 119.0° | 119.9° |
| C13 | C16 | H16 | 120.5° | 120.0° |
| C17 | C16 | H16 | 120.5° | 120.0° |
| C16 | C17 | F18 | 118.7° | 120.0° |
| N20 | C19 | H19 | 118.0° | 120.0° |
| C19 | N20 | O21 | 108.5° | 120.0° |
| N20 | O21 | C22 | 107.9° | 114.0° |
| O24 | C23 | H23 | 109.9° | 109.5° |
| O24 | C23 | H23A | 109.9° | 109.5° |
| C23 | O24 | HO24 | 109.5° | 114.1° |
| H23 | C23 | H23A | 109.1° | 109.4° |
| C4 | C25 | N27 | 119.8° | 120.0° |
| C4 | C25 | O26 | 117.6° | 120.0° |
| N27 | C25 | O26 | 122.6° | 120.0° |
| C25 | N27 | HN27 | 120.7° | 119.9° |
| C25 | N27 | O28 | 118.7° | 120.0° |
| HN27 | N27 | O28 | 120.7° | 120.0° |
| N27 | O28 | C29 | 106.8° | 114.0° |
| O28 | C29 | H29 | 110.1° | 109.5° |
| O28 | C29 | H29A | 110.1° | 109.5° |
| O28 | C29 | C30 | 107.6° | 109.5° |
| H29 | C29 | H29A | 108.9° | 109.4° |
| H29 | C29 | C30 | 110.1° | 109.5° |
| H29A | C29 | C30 | 110.1° | 109.4° |
| C29 | C30 | H30 | 110.1° | 109.5° |
| C29 | C30 | H30A | 110.1° | 109.5° |
| C29 | C30 | O31 | 107.5° | 109.4° |
| H30 | C30 | H30A | 108.8° | 109.5° |
| H30 | C30 | O31 | 110.1° | 109.4° |
| H30A | C30 | O31 | 110.1° | 109.4° |
| C30 | O31 | HO31 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C19 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C1 | C25 | 179.0° | 179.8° |
| C5 | C4 | C1 | C9 | 0.3° | 0.0° |
| C5 | C4 | C1 | N2 | 179.5° | 180.0° |
| C5 | C4 | C25 | N27 | 19.5° | 4.6° |
| C5 | C4 | C25 | O26 | 158.9° | 175.4° |
| C5 | C6 | C19 | C7 | 179.2° | 180.0° |
| C5 | C6 | C7 | F8 | 180.0° | 180.0° |
| C6 | C5 | C4 | C1 | 0.3° | 0.0° |
| C5 | C6 | C7 | C9 | 0.0° | 0.0° |
| C5 | C6 | C19 | N20 | 63.7° | 180.0° |
| C5 | C6 | C19 | H19 | 116.2° | 0.0° |
| C6 | C5 | C4 | C25 | 179.4° | 179.7° |
| H5 | C5 | C6 | C19 | 0.6° | 0.0° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C4 | C1 | 179.6° | 180.0° |
| H5 | C5 | C4 | C25 | 0.6° | 0.3° |
| C19 | C6 | C7 | F8 | 0.8° | 0.1° |
| C19 | C6 | C7 | C9 | 179.2° | 180.0° |
| C6 | C19 | N20 | H19 | 180.0° | 180.0° |
| C6 | C19 | N20 | O21 | 136.8° | 180.0° |
| C6 | C7 | F8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C9 | C1 | 0.0° | 0.0° |
| C6 | C7 | C9 | F10 | 179.5° | 180.0° |
| C7 | C6 | C19 | N20 | 117.1° | 0.0° |
| C7 | C6 | C19 | H19 | 63.0° | 180.0° |
| F8 | C7 | C9 | C1 | 180.0° | 179.9° |
| F8 | C7 | C9 | F10 | 0.5° | 0.1° |
| C12 | C13 | C14 | C15 | 13.4° | 103.2° |
| C13 | C12 | C11 | C3 | 0.5° | 0.5° |
| C13 | C12 | C11 | H11 | 179.5° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | C16 | 179.6° | 179.8° |
| C12 | C13 | C16 | C17 | 0.7° | 0.1° |
| C12 | C13 | C16 | H16 | 179.3° | 180.0° |
| C15 | C14 | C13 | C16 | 166.2° | 77.0° |
| H15 | C15 | C14 | C13 | 104.0° | 157.9° |
| C17 | C3 | N2 | C1 | 173.5° | 174.5° |
| C17 | C3 | N2 | HN2 | 6.5° | 5.5° |
| C17 | C3 | N2 | C11 | 179.3° | 179.8° |
| C17 | C3 | C11 | H11 | 179.3° | 180.0° |
| C17 | C3 | C11 | C12 | 0.7° | 0.5° |
| C3 | C17 | C16 | C13 | 0.9° | 0.1° |
| C3 | C17 | C16 | F18 | 179.2° | 179.8° |
| C3 | C17 | C16 | H16 | 179.2° | 180.0° |
| C23 | C22 | H22 | H22A | 119.9° | 120.0° |
| C23 | C22 | H22 | O21 | 120.3° | 120.0° |
| C23 | C22 | H22A | O21 | 120.3° | 120.0° |
| C23 | C22 | O21 | N20 | 72.4° | 180.0° |
| C22 | C23 | O24 | H23 | 120.0° | 120.1° |
| C22 | C23 | O24 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23A | 120.5° | 120.0° |
| C22 | C23 | O24 | HO24 | 180.0° | 180.0° |
| H22 | C22 | H22A | O21 | 119.8° | 120.1° |
| H22 | C22 | O21 | N20 | 47.6° | 60.0° |
| H22 | C22 | C23 | O24 | 151.8° | 55.0° |
| H22 | C22 | C23 | H23 | 31.8° | 65.1° |
| H22 | C22 | C23 | H23A | 88.2° | 175.0° |
| H22A | C22 | O21 | N20 | 167.5° | 60.1° |
| H22A | C22 | C23 | O24 | 31.8° | 175.0° |
| H22A | C22 | C23 | H23 | 88.2° | 54.9° |
| H22A | C22 | C23 | H23A | 151.8° | 65.0° |
| C4 | C1 | C9 | N2 | 179.7° | 180.0° |
| C4 | C1 | N2 | HN2 | 51.2° | 86.4° |
| C4 | C1 | N2 | C3 | 128.8° | 93.6° |
| C4 | C1 | C9 | C7 | 0.1° | 0.0° |
| C4 | C1 | C9 | F10 | 179.6° | 180.0° |
| C1 | C4 | C25 | N27 | 161.5° | 175.1° |
| C1 | C4 | C25 | O26 | 20.1° | 4.9° |
| C9 | C1 | N2 | HN2 | 128.5° | 93.7° |
| C9 | C1 | N2 | C3 | 51.5° | 86.4° |
| C1 | C9 | C7 | F10 | 179.5° | 180.0° |
| C9 | C1 | C4 | C25 | 179.3° | 179.7° |
| C1 | N2 | HN2 | C3 | 180.0° | 180.0° |
| C1 | N2 | C3 | C11 | 5.9° | 5.7° |
| N2 | C1 | C9 | C7 | 179.6° | 180.0° |
| N2 | C1 | C9 | F10 | 0.2° | 0.0° |
| N2 | C1 | C4 | C25 | 0.4° | 0.3° |
| HN2 | N2 | C3 | C11 | 174.1° | 174.3° |
| N2 | C3 | C11 | H11 | 0.1° | 0.2° |
| N2 | C3 | C11 | C12 | 180.0° | 179.7° |
| N2 | C3 | C17 | C16 | 179.7° | 180.0° |
| N2 | C3 | C17 | F18 | 0.5° | 0.2° |
| C3 | C11 | H11 | C12 | 180.0° | 179.5° |
| C3 | C11 | C12 | H12 | 179.5° | 179.5° |
| C11 | C3 | C17 | C16 | 0.9° | 0.2° |
| C11 | C3 | C17 | F18 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.1° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C11 | C12 | C13 | C16 | 0.5° | 0.2° |
| H12 | C12 | C13 | C14 | 0.1° | 0.0° |
| H12 | C12 | C13 | C16 | 179.5° | 179.7° |
| C14 | C13 | C16 | C17 | 179.7° | 179.7° |
| C14 | C13 | C16 | H16 | 0.2° | 0.2° |
| C13 | C16 | C17 | H16 | 180.0° | 179.9° |
| C13 | C16 | C17 | F18 | 179.9° | 179.7° |
| H16 | C16 | C17 | F18 | 0.1° | 0.2° |
| C19 | N20 | O21 | C22 | 128.7° | 180.0° |
| H19 | C19 | N20 | O21 | 43.2° | 0.0° |
| O21 | C22 | C23 | O24 | 88.2° | 65.0° |
| O21 | C22 | C23 | H23 | 151.8° | 174.9° |
| O21 | C22 | C23 | H23A | 31.8° | 55.0° |
| O24 | C23 | H23 | H23A | 120.5° | 120.0° |
| H23 | C23 | O24 | HO24 | 60.0° | 59.9° |
| H23A | C23 | O24 | HO24 | 60.0° | 60.0° |
| C4 | C25 | N27 | O26 | 178.3° | 180.0° |
| C4 | C25 | N27 | HN27 | 13.6° | 0.0° |
| C4 | C25 | N27 | O28 | 166.4° | 180.0° |
| C25 | N27 | HN27 | O28 | 180.0° | 180.0° |
| C25 | N27 | O28 | C29 | 105.6° | 180.0° |
| O26 | C25 | N27 | HN27 | 168.0° | 180.0° |
| O26 | C25 | N27 | O28 | 12.0° | 0.0° |
| HN27 | N27 | O28 | C29 | 74.4° | 0.0° |
| N27 | O28 | C29 | H29 | 132.7° | 60.0° |
| N27 | O28 | C29 | H29A | 12.7° | 60.0° |
| N27 | O28 | C29 | C30 | 107.3° | 180.0° |
| O28 | C29 | H29 | H29A | 120.8° | 120.0° |
| O28 | C29 | H29 | C30 | 118.5° | 120.0° |
| O28 | C29 | H29A | C30 | 118.5° | 120.0° |
| O28 | C29 | C30 | H30 | 137.0° | 175.0° |
| O28 | C29 | C30 | H30A | 17.0° | 55.0° |
| O28 | C29 | C30 | O31 | 103.0° | 65.0° |
| H29 | C29 | H29A | C30 | 120.7° | 120.0° |
| H29 | C29 | C30 | H30 | 103.0° | 64.9° |
| H29 | C29 | C30 | H30A | 137.0° | 175.0° |
| H29 | C29 | C30 | O31 | 17.0° | 55.1° |
| H29A | C29 | C30 | H30 | 17.0° | 55.0° |
| H29A | C29 | C30 | H30A | 103.0° | 65.1° |
| H29A | C29 | C30 | O31 | 137.0° | 175.0° |
| C29 | C30 | H30 | H30A | 120.8° | 120.1° |
| C29 | C30 | H30 | O31 | 118.4° | 120.0° |
| C29 | C30 | H30A | O31 | 118.4° | 119.9° |
| C29 | C30 | O31 | HO31 | 180.0° | 180.0° |
| H30 | C30 | H30A | O31 | 120.8° | 120.0° |
| H30 | C30 | O31 | HO31 | 60.0° | 60.0° |
| H30A | C30 | O31 | HO31 | 60.0° | 60.0° |
