S5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | O17 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | C9 | sing | 1.47Å | 1.44Å | Aromatic |
| O17 | C16 | sing | 1.34Å | 1.37Å | Aromatic |
| C9 | C16 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| O3 | C6 | sing | 1.47Å | 1.44Å | |
| O3 | C2 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.56Å | 1.53Å | |
| C6 | C8 | sing | 1.56Å | 1.54Å | |
| C2 | C1 | sing | 1.56Å | 1.55Å | |
| C2 | C7 | sing | 1.56Å | 1.53Å | |
| O24 | C4 | doub | 1.21Å | 1.23Å | |
| C5 | C1 | sing | 1.55Å | 1.55Å | |
| C11 | N12 | sing | 1.46Å | 1.46Å | |
| C11 | B13 | sing | 1.57Å | 1.68Å | |
| C4 | N12 | sing | 1.35Å | 1.34Å | |
| C4 | C1 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | sing | 1.55Å | 1.56Å | |
| B13 | O15 | sing | 1.42Å | 1.59Å | |
| B13 | O25 | sing | 1.42Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| N12 | H17 | sing | 0.97Å | 1.00Å | |
| O15 | H18 | sing | 0.97Å | 0.95Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| O25 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.5° | 120.7° |
| C21 | C22 | C23 | 121.0° | 120.3° |
| C22 | C21 | H12 | 119.7° | 119.6° |
| C21 | C22 | H13 | 119.5° | 119.9° |
| C21 | C20 | C19 | 117.4° | 120.0° |
| C21 | C20 | H11 | 121.3° | 120.0° |
| C20 | C21 | H12 | 119.7° | 119.7° |
| C22 | C23 | C18 | 118.9° | 119.6° |
| C23 | C22 | H13 | 119.5° | 119.9° |
| C22 | C23 | H19 | 120.5° | 120.2° |
| C20 | C19 | C18 | 123.5° | 119.3° |
| C20 | C19 | O17 | 126.2° | 133.4° |
| C19 | C20 | H11 | 121.3° | 120.0° |
| C23 | C18 | C19 | 118.7° | 120.2° |
| C23 | C18 | C9 | 135.1° | 134.3° |
| C18 | C23 | H19 | 120.5° | 120.2° |
| C18 | C19 | O17 | 110.3° | 107.2° |
| C19 | C18 | C9 | 106.2° | 105.5° |
| C19 | O17 | C16 | 105.2° | 110.9° |
| C18 | C9 | C16 | 105.2° | 106.2° |
| C18 | C9 | C10 | 127.0° | 126.9° |
| O17 | C16 | C9 | 113.0° | 110.2° |
| O17 | C16 | H10 | 123.5° | 124.9° |
| C16 | C9 | C10 | 127.1° | 126.9° |
| C9 | C16 | H10 | 123.5° | 124.9° |
| C9 | C10 | C11 | 110.1° | 109.4° |
| C9 | C10 | H7 | 109.3° | 109.5° |
| C9 | C10 | H8 | 109.3° | 109.5° |
| C6 | O3 | C2 | 98.0° | 99.7° |
| O3 | C6 | C5 | 102.1° | 101.2° |
| O3 | C6 | C8 | 102.2° | 101.3° |
| O3 | C6 | H16 | 114.9° | 115.7° |
| O3 | C2 | C1 | 101.7° | 101.2° |
| O3 | C2 | C7 | 100.8° | 101.2° |
| O3 | C2 | H2 | 115.8° | 116.3° |
| C10 | C11 | N12 | 109.7° | 109.5° |
| C10 | C11 | B13 | 114.4° | 109.5° |
| C11 | C10 | H7 | 109.3° | 109.4° |
| C11 | C10 | H8 | 109.3° | 109.5° |
| C10 | C11 | H9 | 105.3° | 109.5° |
| C5 | C6 | C8 | 110.0° | 105.3° |
| C6 | C5 | C1 | 101.4° | 102.8° |
| C6 | C5 | H14 | 111.5° | 110.7° |
| C6 | C5 | H15 | 111.4° | 110.9° |
| C5 | C6 | H16 | 113.4° | 115.4° |
| C6 | C8 | C7 | 100.7° | 102.8° |
| C6 | C8 | H5 | 111.6° | 110.8° |
| C6 | C8 | H6 | 111.6° | 110.9° |
| C8 | C6 | H16 | 113.2° | 116.0° |
| C1 | C2 | C7 | 109.0° | 105.3° |
| C2 | C1 | C5 | 101.9° | 102.8° |
| C2 | C1 | C4 | 123.1° | 110.8° |
| C2 | C1 | H1 | 106.6° | 110.8° |
| C1 | C2 | H2 | 113.9° | 115.3° |
| C2 | C7 | C8 | 102.4° | 102.8° |
| C7 | C2 | H2 | 114.2° | 115.4° |
| C2 | C7 | H3 | 111.2° | 110.8° |
| C2 | C7 | H4 | 111.2° | 110.7° |
| O24 | C4 | N12 | 122.2° | 120.0° |
| O24 | C4 | C1 | 120.9° | 120.0° |
| C5 | C1 | C4 | 110.7° | 110.9° |
| C5 | C1 | H1 | 106.6° | 110.7° |
| C1 | C5 | H14 | 111.5° | 110.7° |
| C1 | C5 | H15 | 111.5° | 110.8° |
| N12 | C11 | B13 | 116.4° | 109.5° |
| C11 | N12 | C4 | 122.8° | 120.0° |
| N12 | C11 | H9 | 106.0° | 109.5° |
| C11 | N12 | H17 | 118.6° | 120.0° |
| C11 | B13 | O15 | 121.7° | 120.0° |
| C11 | B13 | O25 | 107.0° | 120.0° |
| B13 | C11 | H9 | 103.9° | 109.5° |
| N12 | C4 | C1 | 116.6° | 120.0° |
| C4 | N12 | H17 | 118.6° | 120.0° |
| C4 | C1 | H1 | 106.9° | 110.7° |
| C8 | C7 | H3 | 111.2° | 110.7° |
| C8 | C7 | H4 | 111.2° | 110.9° |
| C7 | C8 | H5 | 111.6° | 110.7° |
| C7 | C8 | H6 | 111.6° | 110.8° |
| O15 | B13 | O25 | 106.2° | 120.0° |
| B13 | O15 | H18 | 109.5° | 114.0° |
| B13 | O25 | H20 | 109.5° | 113.9° |
| H3 | C7 | H4 | 109.5° | 110.6° |
| H5 | C8 | H6 | 109.5° | 110.7° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H12 | 180.0° | 179.9° |
| C21 | C22 | C23 | H13 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 1.6° | 0.1° |
| C21 | C22 | C23 | C18 | 0.9° | 0.1° |
| C22 | C21 | C20 | H11 | 178.4° | 180.0° |
| C21 | C22 | C23 | H19 | 179.1° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C21 | C20 | C19 | H11 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 2.8° | 0.1° |
| C21 | C20 | C19 | O17 | 175.6° | 179.5° |
| C20 | C21 | C22 | H13 | 179.8° | 180.0° |
| C22 | C23 | C18 | H19 | 180.0° | 179.9° |
| C22 | C23 | C18 | C19 | 0.2° | 0.1° |
| C22 | C23 | C18 | C9 | 177.8° | 180.0° |
| C23 | C22 | C21 | H12 | 179.8° | 180.0° |
| C20 | C19 | C18 | C23 | 2.1° | 0.1° |
| C20 | C19 | C18 | O17 | 178.6° | 179.6° |
| C20 | C19 | C18 | C9 | 179.6° | 180.0° |
| C20 | C19 | O17 | C16 | 179.0° | 179.7° |
| C19 | C20 | C21 | H12 | 178.4° | 180.0° |
| C23 | C18 | C19 | C9 | 178.3° | 179.9° |
| C23 | C18 | C19 | O17 | 176.5° | 179.6° |
| C23 | C18 | C9 | C16 | 175.5° | 179.7° |
| C23 | C18 | C9 | C10 | 13.6° | 0.1° |
| C18 | C23 | C22 | H13 | 179.0° | 180.0° |
| C18 | C19 | O17 | C16 | 0.5° | 0.3° |
| C19 | C18 | C9 | C16 | 2.4° | 0.4° |
| C19 | C18 | C9 | C10 | 168.5° | 179.8° |
| C18 | C19 | C20 | H11 | 177.2° | 180.0° |
| C19 | C18 | C23 | H19 | 179.8° | 180.0° |
| O17 | C19 | C18 | C9 | 1.8° | 0.4° |
| C19 | O17 | C16 | C9 | 1.2° | 0.0° |
| C19 | O17 | C16 | H10 | 178.8° | 180.0° |
| O17 | C19 | C20 | H11 | 4.4° | 0.6° |
| C18 | C9 | C16 | O17 | 2.2° | 0.3° |
| C18 | C9 | C16 | C10 | 170.9° | 179.7° |
| C18 | C9 | C10 | C11 | 152.2° | 86.3° |
| C18 | C9 | C10 | H7 | 87.7° | 153.8° |
| C18 | C9 | C10 | H8 | 32.1° | 33.7° |
| C18 | C9 | C16 | H10 | 177.8° | 179.8° |
| C9 | C18 | C23 | H19 | 2.1° | 0.0° |
| O17 | C16 | C9 | H10 | 180.0° | 180.0° |
| O17 | C16 | C9 | C10 | 168.7° | 180.0° |
| C16 | C9 | C10 | C11 | 16.7° | 93.4° |
| C16 | C9 | C10 | H7 | 103.4° | 26.5° |
| C16 | C9 | C10 | H8 | 136.8° | 146.6° |
| C9 | C10 | C11 | H7 | 120.1° | 120.0° |
| C9 | C10 | C11 | H8 | 120.1° | 120.0° |
| C9 | C10 | C11 | N12 | 78.4° | 64.6° |
| C9 | C10 | C11 | B13 | 148.7° | 175.4° |
| C9 | C10 | H7 | H8 | 119.7° | 120.0° |
| C9 | C10 | C11 | H9 | 35.3° | 55.4° |
| C10 | C9 | C16 | H10 | 11.4° | 0.0° |
| O3 | C6 | C5 | C8 | 107.9° | 105.1° |
| O3 | C6 | C5 | H16 | 124.2° | 125.7° |
| O3 | C6 | C8 | H16 | 124.2° | 126.1° |
| C6 | O3 | C2 | C1 | 55.0° | 54.2° |
| C6 | O3 | C2 | C7 | 57.2° | 54.1° |
| O3 | C6 | C5 | C1 | 35.9° | 32.4° |
| O3 | C6 | C8 | C7 | 32.6° | 32.4° |
| C6 | O3 | C2 | H2 | 179.0° | 180.0° |
| O3 | C6 | C8 | H5 | 85.9° | 150.7° |
| O3 | C6 | C8 | H6 | 151.2° | 86.0° |
| O3 | C6 | C5 | H14 | 154.7° | 85.9° |
| O3 | C6 | C5 | H15 | 82.7° | 150.9° |
| C2 | O3 | C6 | C5 | 57.3° | 54.2° |
| C2 | O3 | C6 | C8 | 56.5° | 54.1° |
| O3 | C2 | C1 | C7 | 105.9° | 105.1° |
| O3 | C2 | C1 | H2 | 125.3° | 126.4° |
| O3 | C2 | C7 | H2 | 124.9° | 126.5° |
| O3 | C2 | C1 | C5 | 31.7° | 32.4° |
| O3 | C2 | C1 | C4 | 92.9° | 86.1° |
| O3 | C2 | C7 | C8 | 35.6° | 32.4° |
| O3 | C2 | C1 | H1 | 143.2° | 150.7° |
| O3 | C2 | C7 | H3 | 154.5° | 150.7° |
| O3 | C2 | C7 | H4 | 83.3° | 86.1° |
| C2 | O3 | C6 | H16 | 179.5° | 179.7° |
| C10 | C11 | N12 | B13 | 131.9° | 120.0° |
| C10 | C11 | N12 | H9 | 113.2° | 120.0° |
| C10 | C11 | B13 | H9 | 114.2° | 120.0° |
| C10 | C11 | N12 | C4 | 108.3° | 135.1° |
| C10 | C11 | B13 | O15 | 62.9° | 152.7° |
| C10 | C11 | B13 | O25 | 175.0° | 27.3° |
| C11 | C10 | H7 | H8 | 119.7° | 120.0° |
| C10 | C11 | N12 | H17 | 71.7° | 45.1° |
| C5 | C6 | C8 | H16 | 127.9° | 128.9° |
| C6 | C5 | C1 | C2 | 2.4° | 0.0° |
| C6 | C5 | C1 | H14 | 118.7° | 118.3° |
| C6 | C5 | C1 | H15 | 118.7° | 118.5° |
| C6 | C5 | C1 | C4 | 134.9° | 118.4° |
| C5 | C6 | C8 | C7 | 75.3° | 72.7° |
| C6 | C5 | C1 | H1 | 109.2° | 118.4° |
| C5 | C6 | C8 | H5 | 166.2° | 45.6° |
| C5 | C6 | C8 | H6 | 43.3° | 168.9° |
| C6 | C5 | H14 | H15 | 123.8° | 123.4° |
| C6 | C8 | C7 | C2 | 1.8° | 0.0° |
| C8 | C6 | C5 | C1 | 72.0° | 72.7° |
| C6 | C8 | C7 | H5 | 118.6° | 118.3° |
| C6 | C8 | C7 | H6 | 118.6° | 118.5° |
| C6 | C8 | C7 | H3 | 120.7° | 118.4° |
| C6 | C8 | C7 | H4 | 117.0° | 118.4° |
| C6 | C8 | H5 | H6 | 124.1° | 123.4° |
| C8 | C6 | C5 | H14 | 46.7° | 169.0° |
| C8 | C6 | C5 | H15 | 169.3° | 45.8° |
| C1 | C2 | C7 | H2 | 128.6° | 128.4° |
| C2 | C1 | C4 | O24 | 139.1° | 2.6° |
| C2 | C1 | C5 | C4 | 132.5° | 118.4° |
| C2 | C1 | C5 | H1 | 111.6° | 118.4° |
| C2 | C1 | C4 | N12 | 46.7° | 177.5° |
| C2 | C1 | C4 | H1 | 123.7° | 123.3° |
| C1 | C2 | C7 | C8 | 70.9° | 72.7° |
| C1 | C2 | C7 | H3 | 48.0° | 45.7° |
| C1 | C2 | C7 | H4 | 170.2° | 168.8° |
| C2 | C1 | C5 | H14 | 121.1° | 118.3° |
| C2 | C1 | C5 | H15 | 116.3° | 118.5° |
| C7 | C2 | C1 | C5 | 74.2° | 72.7° |
| C7 | C2 | C1 | C4 | 161.2° | 168.8° |
| C2 | C7 | C8 | H3 | 118.9° | 118.4° |
| C2 | C7 | C8 | H4 | 118.9° | 118.4° |
| C7 | C2 | C1 | H1 | 37.3° | 45.7° |
| C2 | C7 | H3 | H4 | 123.3° | 123.2° |
| C2 | C7 | C8 | H5 | 120.4° | 118.3° |
| C2 | C7 | C8 | H6 | 116.7° | 118.5° |
| O24 | C4 | C1 | C5 | 18.5° | 116.0° |
| O24 | C4 | N12 | C11 | 2.3° | 0.1° |
| O24 | C4 | N12 | C1 | 174.2° | 179.9° |
| O24 | C4 | C1 | H1 | 97.2° | 120.7° |
| O24 | C4 | N12 | H17 | 177.7° | 180.0° |
| C5 | C1 | C4 | N12 | 167.3° | 64.1° |
| C5 | C1 | C4 | H1 | 115.7° | 123.3° |
| C5 | C1 | C2 | H2 | 157.0° | 158.8° |
| C1 | C5 | H14 | H15 | 123.8° | 123.3° |
| C1 | C5 | C6 | H16 | 160.2° | 158.1° |
| N12 | C11 | B13 | H9 | 116.1° | 120.0° |
| C11 | N12 | C4 | H17 | 180.0° | 179.9° |
| C11 | N12 | C4 | C1 | 171.9° | 180.0° |
| N12 | C11 | B13 | O15 | 66.8° | 32.7° |
| N12 | C11 | B13 | O25 | 55.3° | 147.3° |
| N12 | C11 | C10 | H7 | 161.5° | 175.4° |
| N12 | C11 | C10 | H8 | 41.8° | 55.4° |
| B13 | C11 | N12 | C4 | 119.8° | 104.9° |
| C11 | B13 | O15 | O25 | 122.5° | 180.0° |
| B13 | C11 | C10 | H7 | 28.6° | 55.5° |
| B13 | C11 | C10 | H8 | 91.2° | 64.6° |
| B13 | C11 | N12 | H17 | 60.2° | 75.0° |
| C11 | B13 | O15 | H18 | 180.0° | 0.1° |
| C11 | B13 | O25 | H20 | 180.0° | 5.3° |
| N12 | C4 | C1 | H1 | 77.0° | 59.2° |
| C4 | N12 | C11 | H9 | 4.9° | 15.0° |
| C4 | C1 | C2 | H2 | 32.4° | 40.3° |
| C4 | C1 | C5 | H14 | 106.4° | 0.1° |
| C4 | C1 | C5 | H15 | 16.2° | 123.1° |
| C1 | C4 | N12 | H17 | 8.1° | 0.1° |
| C8 | C7 | C2 | H2 | 160.5° | 158.9° |
| C8 | C7 | H3 | H4 | 123.3° | 123.4° |
| C7 | C8 | H5 | H6 | 124.1° | 123.2° |
| C7 | C8 | C6 | H16 | 156.8° | 158.4° |
| O15 | B13 | C11 | H9 | 177.1° | 87.3° |
| O15 | B13 | O25 | H20 | 48.7° | 174.7° |
| O25 | B13 | C11 | H9 | 60.8° | 92.7° |
| O25 | B13 | O15 | H18 | 57.5° | 180.0° |
| H1 | C1 | C2 | H2 | 91.5° | 82.8° |
| H1 | C1 | C5 | H14 | 9.5° | 123.3° |
| H1 | C1 | C5 | H15 | 132.2° | 0.2° |
| H2 | C2 | C7 | H3 | 80.6° | 82.8° |
| H2 | C2 | C7 | H4 | 41.7° | 40.4° |
| H3 | C7 | C8 | H5 | 120.7° | 0.0° |
| H3 | C7 | C8 | H6 | 2.1° | 123.1° |
| H4 | C7 | C8 | H5 | 1.5° | 123.3° |
| H4 | C7 | C8 | H6 | 124.4° | 0.1° |
| H5 | C8 | C6 | H16 | 38.2° | 83.2° |
| H6 | C8 | C6 | H16 | 84.6° | 40.0° |
| H7 | C10 | C11 | H9 | 84.8° | 64.5° |
| H8 | C10 | C11 | H9 | 155.4° | 175.4° |
| H9 | C11 | N12 | H17 | 175.1° | 165.1° |
| H11 | C20 | C21 | H12 | 1.6° | 0.1° |
| H12 | C21 | C22 | H13 | 0.2° | 0.1° |
| H13 | C22 | C23 | H19 | 0.9° | 0.1° |
| H14 | C5 | C6 | H16 | 81.1° | 39.8° |
| H15 | C5 | C6 | H16 | 41.5° | 83.4° |
