8S5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C4 | sing | 1.40Å | 1.39Å | |
| N4 | C9 | sing | 1.35Å | 1.33Å | |
| C5 | C4 | sing | 1.55Å | 1.45Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.55Å | 1.47Å | |
| C8 | C7 | doub | 1.35Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.41Å | 1.40Å | |
| N2 | C6 | sing | 1.35Å | 1.35Å | |
| C9 | N3 | sing | 1.35Å | 1.42Å | |
| C9 | O2 | doub | 1.21Å | 1.21Å | |
| C7 | C11 | sing | 1.47Å | 1.41Å | Aromatic |
| N3 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | O3 | doub | 1.22Å | 1.25Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N5 | sing | 1.35Å | 1.36Å | |
| N5 | C16 | sing | 1.40Å | 1.43Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O4 | sing | 1.36Å | 1.42Å | |
| F3 | C21 | sing | 1.40Å | 1.32Å | |
| O4 | C21 | sing | 1.43Å | 1.30Å | |
| C21 | F4 | sing | 1.40Å | 1.31Å | |
| C21 | F2 | sing | 1.40Å | 1.33Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C4 | C5 | 114.8° | 111.0° |
| F1 | C4 | C3 | 114.3° | 111.0° |
| F1 | C4 | H1 | 108.0° | 110.9° |
| N4 | C9 | N3 | 114.5° | 120.0° |
| N4 | C9 | O2 | 123.7° | 120.0° |
| C9 | N4 | H12 | 120.0° | 120.0° |
| C9 | N4 | H13 | 120.0° | 120.0° |
| C4 | C5 | N1 | 100.6° | 104.8° |
| C5 | C4 | C3 | 105.1° | 101.6° |
| C5 | C4 | H1 | 107.2° | 111.0° |
| C4 | C5 | H3 | 111.6° | 110.4° |
| C4 | C5 | H4 | 111.6° | 110.4° |
| C5 | N1 | C6 | 130.3° | 125.6° |
| C5 | N1 | C2 | 108.7° | 108.7° |
| N1 | C5 | H3 | 111.7° | 110.3° |
| N1 | C5 | H4 | 111.7° | 110.4° |
| C4 | C3 | C2 | 101.4° | 102.9° |
| C3 | C4 | H1 | 107.0° | 111.0° |
| C4 | C3 | H9 | 111.4° | 110.7° |
| C4 | C3 | H10 | 111.5° | 110.7° |
| C7 | C8 | N3 | 107.6° | 109.7° |
| C8 | C7 | N2 | 123.9° | 126.5° |
| C8 | C7 | C11 | 108.7° | 107.1° |
| C7 | C8 | H5 | 126.2° | 125.1° |
| C8 | N3 | C9 | 125.3° | 125.2° |
| C8 | N3 | C10 | 108.4° | 109.7° |
| N3 | C8 | H5 | 126.2° | 125.2° |
| C7 | N2 | C6 | 123.4° | 120.0° |
| N2 | C7 | C11 | 127.3° | 126.5° |
| C7 | N2 | H8 | 118.3° | 120.0° |
| N2 | C6 | N1 | 116.3° | 120.0° |
| N2 | C6 | O3 | 121.7° | 120.0° |
| C6 | N2 | H8 | 118.3° | 120.0° |
| N3 | C9 | O2 | 121.8° | 120.0° |
| C9 | N3 | C10 | 126.2° | 125.1° |
| C7 | C11 | C10 | 107.3° | 106.2° |
| C7 | C11 | C12 | 133.7° | 133.8° |
| N3 | C10 | C11 | 107.9° | 107.2° |
| N3 | C10 | C15 | 129.8° | 133.4° |
| C10 | C11 | C12 | 118.9° | 119.9° |
| C11 | C10 | C15 | 122.2° | 119.4° |
| C11 | C12 | C13 | 118.8° | 119.8° |
| C11 | C12 | H6 | 120.6° | 120.1° |
| C10 | C15 | C14 | 117.4° | 119.8° |
| C10 | C15 | H14 | 121.3° | 120.0° |
| C6 | N1 | C2 | 121.0° | 125.6° |
| N1 | C6 | O3 | 121.9° | 120.0° |
| N1 | C2 | C3 | 105.1° | 107.3° |
| N1 | C2 | C1 | 114.9° | 109.9° |
| N1 | C2 | H11 | 107.9° | 109.9° |
| C12 | C13 | C14 | 121.2° | 120.5° |
| C13 | C12 | H6 | 120.6° | 120.1° |
| C12 | C13 | H7 | 119.4° | 119.8° |
| C15 | C14 | C13 | 121.4° | 120.6° |
| C15 | C14 | H2 | 119.3° | 119.7° |
| C14 | C15 | H14 | 121.3° | 120.1° |
| C3 | C2 | C1 | 114.5° | 109.9° |
| C2 | C3 | H9 | 111.5° | 110.8° |
| C2 | C3 | H10 | 111.4° | 110.7° |
| C3 | C2 | H11 | 106.8° | 109.9° |
| C13 | C14 | H2 | 119.3° | 119.7° |
| C14 | C13 | H7 | 119.4° | 119.7° |
| C2 | C1 | O1 | 119.4° | 120.0° |
| C2 | C1 | N5 | 116.5° | 120.0° |
| C1 | C2 | H11 | 107.2° | 110.0° |
| O1 | C1 | N5 | 124.1° | 120.0° |
| C1 | N5 | C16 | 127.8° | 120.0° |
| C1 | N5 | H15 | 116.1° | 120.1° |
| N5 | C16 | C17 | 123.1° | 120.1° |
| N5 | C16 | C22 | 117.3° | 120.0° |
| C16 | N5 | H15 | 116.1° | 119.9° |
| C17 | C16 | C22 | 119.5° | 119.9° |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C16 | C17 | H16 | 120.1° | 120.0° |
| C16 | C22 | C20 | 120.2° | 119.9° |
| C16 | C22 | H19 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.9° | 120.1° |
| C18 | C17 | H16 | 120.1° | 119.9° |
| C17 | C18 | H17 | 119.5° | 120.0° |
| C22 | C20 | C19 | 120.7° | 119.9° |
| C22 | C20 | O4 | 120.2° | 120.0° |
| C20 | C22 | H19 | 119.9° | 120.1° |
| C18 | C19 | C20 | 118.8° | 120.1° |
| C19 | C18 | H17 | 119.6° | 119.9° |
| C18 | C19 | H18 | 120.6° | 120.0° |
| C19 | C20 | O4 | 119.0° | 120.0° |
| C20 | C19 | H18 | 120.6° | 119.9° |
| C20 | O4 | C21 | 117.6° | 117.0° |
| F3 | C21 | O4 | 113.2° | 109.4° |
| F3 | C21 | F4 | 105.0° | 109.5° |
| F3 | C21 | F2 | 111.1° | 109.5° |
| O4 | C21 | F4 | 112.2° | 109.5° |
| O4 | C21 | F2 | 106.6° | 109.5° |
| F4 | C21 | F2 | 108.8° | 109.5° |
| H3 | C5 | H4 | 109.5° | 110.4° |
| H9 | C3 | H10 | 109.5° | 110.8° |
| H12 | N4 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C4 | C5 | C3 | 126.5° | 118.1° |
| F1 | C4 | C5 | H1 | 119.9° | 123.8° |
| F1 | C4 | C5 | N1 | 82.8° | 81.1° |
| F1 | C4 | C3 | H1 | 119.5° | 123.8° |
| F1 | C4 | C3 | C2 | 87.1° | 82.6° |
| F1 | C4 | C5 | H3 | 158.7° | 160.1° |
| F1 | C4 | C5 | H4 | 35.8° | 37.7° |
| F1 | C4 | C3 | H9 | 31.6° | 35.8° |
| F1 | C4 | C3 | H10 | 154.2° | 159.0° |
| N4 | C9 | N3 | C8 | 13.2° | 0.1° |
| N4 | C9 | N3 | O2 | 176.6° | 179.9° |
| N4 | C9 | N3 | C10 | 163.9° | 180.0° |
| C9 | N4 | H12 | H13 | 180.0° | 179.9° |
| C4 | C5 | N1 | H3 | 118.5° | 118.8° |
| C4 | C5 | N1 | H4 | 118.5° | 118.9° |
| C5 | C4 | C3 | H1 | 113.7° | 118.1° |
| C4 | C5 | N1 | C6 | 151.9° | 155.8° |
| C4 | C5 | N1 | C2 | 30.7° | 24.1° |
| C5 | C4 | C3 | C2 | 39.7° | 35.5° |
| C4 | C5 | H3 | H4 | 124.1° | 122.3° |
| C5 | C4 | C3 | H9 | 158.4° | 153.9° |
| C5 | C4 | C3 | H10 | 78.9° | 82.8° |
| N1 | C5 | C4 | C3 | 43.7° | 37.0° |
| C5 | N1 | C6 | N2 | 6.4° | 0.1° |
| C5 | N1 | C6 | C2 | 177.2° | 179.9° |
| C5 | N1 | C6 | O3 | 178.3° | 179.9° |
| C5 | N1 | C2 | C3 | 6.7° | 1.0° |
| C5 | N1 | C2 | C1 | 120.0° | 118.4° |
| N1 | C5 | C4 | H1 | 157.3° | 155.1° |
| N1 | C5 | H3 | H4 | 124.2° | 122.3° |
| C5 | N1 | C2 | H11 | 120.5° | 120.4° |
| C4 | C3 | C2 | N1 | 19.7° | 22.2° |
| C4 | C3 | C2 | H9 | 118.7° | 118.3° |
| C4 | C3 | C2 | H10 | 118.7° | 118.3° |
| C4 | C3 | C2 | C1 | 146.7° | 141.6° |
| C3 | C4 | C5 | H3 | 74.8° | 81.8° |
| C3 | C4 | C5 | H4 | 162.3° | 155.9° |
| C4 | C3 | H9 | H10 | 123.8° | 123.2° |
| C4 | C3 | C2 | H11 | 94.8° | 97.2° |
| C7 | C8 | N3 | H5 | 180.0° | 179.6° |
| C8 | C7 | N2 | C11 | 179.4° | 179.5° |
| C8 | C7 | N2 | C6 | 88.2° | 0.5° |
| C7 | C8 | N3 | C9 | 179.6° | 179.7° |
| C7 | C8 | N3 | C10 | 2.8° | 0.3° |
| C8 | C7 | C11 | C10 | 1.3° | 0.4° |
| C8 | C7 | C11 | C12 | 176.6° | 179.9° |
| C8 | C7 | N2 | H8 | 91.8° | 179.4° |
| N3 | C8 | C7 | N2 | 178.0° | 180.0° |
| C8 | N3 | C9 | C10 | 177.1° | 179.9° |
| C8 | N3 | C9 | O2 | 170.2° | 180.0° |
| N3 | C8 | C7 | C11 | 2.5° | 0.4° |
| C8 | N3 | C10 | C11 | 2.0° | 0.0° |
| C8 | N3 | C10 | C15 | 176.3° | 179.7° |
| C7 | N2 | C6 | H8 | 180.0° | 179.9° |
| N2 | C7 | C11 | C10 | 179.2° | 180.0° |
| N2 | C7 | C11 | C12 | 2.9° | 0.3° |
| C7 | N2 | C6 | N1 | 178.3° | 180.0° |
| C7 | N2 | C6 | O3 | 3.0° | 0.0° |
| N2 | C7 | C8 | H5 | 2.0° | 0.4° |
| C6 | N2 | C7 | C11 | 92.4° | 180.0° |
| N2 | C6 | N1 | O3 | 175.3° | 180.0° |
| N2 | C6 | N1 | C2 | 170.8° | 180.0° |
| C9 | N3 | C10 | C11 | 179.6° | 179.9° |
| C9 | N3 | C10 | C15 | 1.2° | 0.3° |
| C9 | N3 | C8 | H5 | 0.3° | 0.1° |
| N3 | C9 | N4 | H12 | 176.5° | 0.1° |
| N3 | C9 | N4 | H13 | 3.5° | 180.0° |
| O2 | C9 | N3 | C10 | 12.7° | 0.1° |
| O2 | C9 | N4 | H12 | 0.0° | 180.0° |
| O2 | C9 | N4 | H13 | 180.0° | 0.0° |
| C7 | C11 | C10 | N3 | 0.5° | 0.2° |
| C7 | C11 | C10 | C12 | 178.2° | 179.8° |
| C7 | C11 | C10 | C15 | 178.1° | 180.0° |
| C7 | C11 | C12 | C13 | 177.3° | 179.9° |
| C11 | C7 | C8 | H5 | 177.5° | 180.0° |
| C7 | C11 | C12 | H6 | 2.8° | 0.3° |
| C11 | C7 | N2 | H8 | 87.6° | 0.1° |
| N3 | C10 | C11 | C15 | 178.5° | 179.8° |
| N3 | C10 | C11 | C12 | 178.7° | 180.0° |
| N3 | C10 | C15 | C14 | 179.3° | 179.7° |
| C10 | N3 | C8 | H5 | 177.2° | 179.8° |
| N3 | C10 | C15 | H14 | 0.7° | 0.3° |
| C10 | C11 | C12 | C13 | 0.4° | 0.2° |
| C11 | C10 | C15 | C14 | 1.1° | 0.1° |
| C10 | C11 | C12 | H6 | 179.6° | 180.0° |
| C11 | C10 | C15 | H14 | 178.9° | 180.0° |
| C12 | C11 | C10 | C15 | 0.2° | 0.2° |
| C11 | C12 | C13 | H6 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 1.7° | 0.1° |
| C11 | C12 | C13 | H7 | 178.3° | 180.0° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 2.4° | 0.3° |
| C10 | C15 | C14 | H2 | 177.6° | 180.0° |
| C6 | N1 | C2 | C3 | 175.5° | 178.9° |
| C6 | N1 | C2 | C1 | 57.7° | 61.7° |
| C6 | N1 | C5 | H3 | 89.6° | 85.4° |
| C6 | N1 | C5 | H4 | 33.4° | 36.9° |
| N1 | C6 | N2 | H8 | 1.7° | 0.1° |
| C6 | N1 | C2 | H11 | 61.8° | 59.5° |
| C2 | N1 | C6 | O3 | 4.5° | 0.0° |
| N1 | C2 | C3 | C1 | 127.0° | 119.4° |
| N1 | C2 | C3 | H11 | 114.5° | 119.4° |
| N1 | C2 | C1 | H11 | 119.9° | 121.1° |
| N1 | C2 | C1 | O1 | 33.8° | 18.5° |
| N1 | C2 | C1 | N5 | 145.1° | 161.5° |
| C2 | N1 | C5 | H3 | 87.9° | 94.7° |
| C2 | N1 | C5 | H4 | 149.2° | 143.0° |
| N1 | C2 | C3 | H9 | 138.4° | 140.5° |
| N1 | C2 | C3 | H10 | 99.0° | 96.1° |
| C12 | C13 | C14 | C15 | 2.7° | 0.3° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | H2 | 177.3° | 180.0° |
| C15 | C14 | C13 | H2 | 180.0° | 179.7° |
| C15 | C14 | C13 | H7 | 177.3° | 179.7° |
| O3 | C6 | N2 | H8 | 177.0° | 179.9° |
| C3 | C2 | C1 | H11 | 118.3° | 121.1° |
| C3 | C2 | C1 | O1 | 88.0° | 99.3° |
| C3 | C2 | C1 | N5 | 93.1° | 80.7° |
| C2 | C3 | C4 | H1 | 153.4° | 153.6° |
| C2 | C3 | H9 | H10 | 123.7° | 123.3° |
| C14 | C13 | C12 | H6 | 178.3° | 179.8° |
| C13 | C14 | C15 | H14 | 177.6° | 179.7° |
| C2 | C1 | O1 | N5 | 178.9° | 180.0° |
| C2 | C1 | N5 | C16 | 175.2° | 174.7° |
| C1 | C2 | C3 | H9 | 94.6° | 100.1° |
| C1 | C2 | C3 | H10 | 28.0° | 23.3° |
| C2 | C1 | N5 | H15 | 4.8° | 5.3° |
| O1 | C1 | N5 | C16 | 5.9° | 5.2° |
| O1 | C1 | C2 | H11 | 153.7° | 139.6° |
| O1 | C1 | N5 | H15 | 174.1° | 174.7° |
| C1 | N5 | C16 | H15 | 180.0° | 179.9° |
| C1 | N5 | C16 | C17 | 42.8° | 146.8° |
| C1 | N5 | C16 | C22 | 140.6° | 33.5° |
| N5 | C1 | C2 | H11 | 25.2° | 40.4° |
| N5 | C16 | C17 | C22 | 176.5° | 179.7° |
| N5 | C16 | C17 | C18 | 178.1° | 180.0° |
| N5 | C16 | C22 | C20 | 178.6° | 179.8° |
| N5 | C16 | C17 | H16 | 1.9° | 0.1° |
| N5 | C16 | C22 | H19 | 1.4° | 0.0° |
| C16 | C17 | C18 | H16 | 180.0° | 179.9° |
| C17 | C16 | C22 | C20 | 1.9° | 0.5° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C16 | N5 | H15 | 137.3° | 33.2° |
| C16 | C17 | C18 | H17 | 179.5° | 180.0° |
| C17 | C16 | C22 | H19 | 178.1° | 179.7° |
| C22 | C16 | C17 | C18 | 1.6° | 0.3° |
| C16 | C22 | C20 | H19 | 180.0° | 179.7° |
| C16 | C22 | C20 | C19 | 1.1° | 0.5° |
| C16 | C22 | C20 | O4 | 178.3° | 179.8° |
| C22 | C16 | N5 | H15 | 39.4° | 146.6° |
| C22 | C16 | C17 | H16 | 178.4° | 179.8° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H18 | 179.8° | 180.0° |
| C22 | C20 | C19 | C18 | 0.1° | 0.3° |
| C22 | C20 | C19 | O4 | 177.2° | 179.7° |
| C22 | C20 | O4 | C21 | 88.3° | 179.7° |
| C22 | C20 | C19 | H18 | 179.9° | 179.8° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C18 | C19 | C20 | O4 | 177.3° | 180.0° |
| C19 | C18 | C17 | H16 | 179.5° | 179.9° |
| C19 | C20 | O4 | C21 | 94.5° | 0.0° |
| C20 | C19 | C18 | H17 | 179.8° | 180.0° |
| C19 | C20 | C22 | H19 | 178.9° | 179.7° |
| C20 | O4 | C21 | F3 | 63.3° | 60.0° |
| C20 | O4 | C21 | F4 | 55.3° | 60.0° |
| C20 | O4 | C21 | F2 | 174.3° | 180.0° |
| O4 | C20 | C19 | H18 | 2.7° | 0.1° |
| O4 | C20 | C22 | H19 | 1.7° | 0.0° |
| F3 | C21 | O4 | F4 | 118.6° | 120.0° |
| F3 | C21 | O4 | F2 | 122.4° | 120.0° |
| F3 | C21 | F4 | F2 | 119.0° | 120.0° |
| O4 | C21 | F4 | F2 | 117.7° | 120.0° |
| H1 | C4 | C5 | H3 | 38.7° | 36.3° |
| H1 | C4 | C5 | H4 | 84.2° | 86.1° |
| H1 | C4 | C3 | H9 | 87.9° | 88.1° |
| H1 | C4 | C3 | H10 | 34.7° | 35.2° |
| H2 | C14 | C13 | H7 | 2.7° | 0.1° |
| H2 | C14 | C15 | H14 | 2.4° | 0.0° |
| H6 | C12 | C13 | H7 | 1.7° | 0.2° |
| H9 | C3 | C2 | H11 | 23.9° | 21.1° |
| H10 | C3 | C2 | H11 | 146.5° | 144.5° |
| H16 | C17 | C18 | H17 | 0.5° | 0.0° |
| H17 | C18 | C19 | H18 | 0.2° | 0.0° |
