E8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O05 | sing | 1.43Å | 1.44Å | |
| O05 | C06 | sing | 1.36Å | 1.38Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | S16 | sing | 1.76Å | 1.76Å | |
| C20 | C23 | sing | 1.51Å | 1.51Å | |
| C20 | N19 | sing | 1.47Å | 1.49Å | |
| C35 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| O33 | C34 | sing | 1.37Å | 1.38Å | |
| O33 | C30 | sing | 1.44Å | 1.43Å | |
| C34 | C28 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| O17 | S16 | doub | 1.42Å | 1.43Å | |
| O51 | C50 | doub | 1.21Å | 1.23Å | |
| C30 | O29 | sing | 1.44Å | 1.43Å | |
| S16 | N19 | sing | 1.66Å | 1.64Å | |
| S16 | O18 | doub | 1.42Å | 1.43Å | |
| C28 | O29 | sing | 1.37Å | 1.38Å | |
| C28 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | C37 | sing | 1.46Å | 1.48Å | |
| C50 | C37 | sing | 1.51Å | 1.57Å | |
| C50 | N52 | sing | 1.35Å | 1.32Å | |
| O54 | N52 | sing | 1.42Å | 1.39Å | |
| C37 | C39 | sing | 1.53Å | 1.54Å | |
| C39 | C42 | sing | 1.51Å | 1.50Å | |
| S49 | C42 | sing | 1.76Å | 1.71Å | Aromatic |
| S49 | C47 | sing | 1.76Å | 1.71Å | Aromatic |
| C42 | C43 | doub | 1.33Å | 1.37Å | Aromatic |
| C47 | C45 | doub | 1.33Å | 1.34Å | Aromatic |
| C43 | C45 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C35 | H14 | sing | 1.08Å | 1.08Å | |
| C37 | H15 | sing | 1.09Å | 1.10Å | |
| C39 | H16 | sing | 1.09Å | 1.10Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| C43 | H18 | sing | 1.08Å | 1.08Å | |
| C45 | H19 | sing | 1.08Å | 1.08Å | |
| C47 | H20 | sing | 1.08Å | 1.08Å | |
| N52 | H21 | sing | 0.97Å | 1.00Å | |
| O54 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O05 | C06 | 119.5° | 116.9° |
| O05 | C01 | H5 | 109.5° | 109.5° |
| O05 | C01 | H6 | 109.5° | 109.5° |
| O05 | C01 | H7 | 109.5° | 109.4° |
| O05 | C06 | C07 | 128.2° | 120.1° |
| O05 | C06 | C14 | 111.7° | 120.0° |
| C06 | C07 | C09 | 120.0° | 119.9° |
| C07 | C06 | C14 | 120.1° | 119.9° |
| C06 | C07 | H8 | 120.0° | 120.0° |
| C07 | C09 | C11 | 119.7° | 120.1° |
| C09 | C07 | H8 | 120.0° | 120.0° |
| C07 | C09 | H9 | 120.2° | 120.0° |
| C06 | C14 | C12 | 120.0° | 119.9° |
| C06 | C14 | H1 | 120.0° | 120.0° |
| C09 | C11 | C12 | 120.6° | 120.1° |
| C09 | C11 | S16 | 119.6° | 119.9° |
| C11 | C09 | H9 | 120.2° | 119.9° |
| C14 | C12 | C11 | 119.6° | 120.1° |
| C12 | C14 | H1 | 120.0° | 120.0° |
| C14 | C12 | H10 | 120.2° | 119.9° |
| C12 | C11 | S16 | 119.8° | 120.0° |
| C11 | C12 | H10 | 120.2° | 120.0° |
| C11 | S16 | O17 | 107.8° | 106.4° |
| C11 | S16 | N19 | 107.1° | 107.2° |
| C11 | S16 | O18 | 107.9° | 106.4° |
| C23 | C20 | N19 | 114.4° | 109.5° |
| C20 | C23 | C35 | 120.3° | 119.9° |
| C20 | C23 | C24 | 120.6° | 119.9° |
| C23 | C20 | H11 | 108.2° | 109.5° |
| C23 | C20 | H12 | 108.2° | 109.5° |
| C20 | N19 | S16 | 116.7° | 120.0° |
| C20 | N19 | C37 | 116.8° | 120.0° |
| N19 | C20 | H11 | 108.2° | 109.4° |
| N19 | C20 | H12 | 108.2° | 109.5° |
| C34 | C35 | C23 | 119.0° | 120.0° |
| C35 | C34 | O33 | 128.8° | 131.5° |
| C35 | C34 | C28 | 121.3° | 119.9° |
| C34 | C35 | H14 | 120.6° | 120.0° |
| C35 | C23 | C24 | 119.1° | 120.2° |
| C23 | C35 | H14 | 120.5° | 120.0° |
| C34 | O33 | C30 | 104.9° | 105.6° |
| O33 | C34 | C28 | 110.0° | 108.6° |
| O33 | C30 | O29 | 107.8° | 104.0° |
| O33 | C30 | H3 | 109.9° | 111.0° |
| O33 | C30 | H4 | 109.9° | 110.0° |
| C34 | C28 | O29 | 109.9° | 108.7° |
| C34 | C28 | C26 | 121.2° | 119.8° |
| C23 | C24 | C26 | 121.6° | 120.2° |
| C23 | C24 | H2 | 119.2° | 119.9° |
| O17 | S16 | N19 | 106.1° | 106.4° |
| O17 | S16 | O18 | 119.5° | 123.1° |
| O51 | C50 | C37 | 118.1° | 120.0° |
| O51 | C50 | N52 | 122.5° | 120.0° |
| C30 | O29 | C28 | 105.0° | 105.5° |
| O29 | C30 | H3 | 109.9° | 110.6° |
| O29 | C30 | H4 | 109.8° | 110.6° |
| N19 | S16 | O18 | 107.7° | 106.4° |
| S16 | N19 | C37 | 121.5° | 120.0° |
| O29 | C28 | C26 | 128.9° | 131.5° |
| C28 | C26 | C24 | 117.9° | 120.0° |
| C28 | C26 | H13 | 121.1° | 120.0° |
| C26 | C24 | H2 | 119.2° | 119.9° |
| C24 | C26 | H13 | 121.0° | 120.0° |
| N19 | C37 | C50 | 109.7° | 109.5° |
| N19 | C37 | C39 | 118.0° | 109.5° |
| N19 | C37 | H15 | 106.1° | 109.4° |
| C37 | C50 | N52 | 119.4° | 120.0° |
| C50 | C37 | C39 | 111.4° | 109.5° |
| C50 | C37 | H15 | 105.1° | 109.4° |
| C50 | N52 | O54 | 119.6° | 120.0° |
| C50 | N52 | H21 | 120.2° | 120.0° |
| O54 | N52 | H21 | 120.2° | 120.0° |
| N52 | O54 | H22 | 109.5° | 114.0° |
| C37 | C39 | C42 | 109.2° | 109.5° |
| C39 | C37 | H15 | 105.4° | 109.5° |
| C37 | C39 | H16 | 109.6° | 109.5° |
| C37 | C39 | H17 | 109.5° | 109.5° |
| C39 | C42 | S49 | 121.0° | 125.2° |
| C39 | C42 | C43 | 127.9° | 125.2° |
| C42 | C39 | H16 | 109.5° | 109.4° |
| C42 | C39 | H17 | 109.5° | 109.5° |
| C42 | S49 | C47 | 92.0° | 91.0° |
| S49 | C42 | C43 | 111.1° | 109.6° |
| S49 | C47 | C45 | 112.0° | 109.6° |
| S49 | C47 | H20 | 124.0° | 125.2° |
| C42 | C43 | C45 | 112.5° | 114.9° |
| C42 | C43 | H18 | 123.8° | 122.6° |
| C47 | C45 | C43 | 112.4° | 114.9° |
| C47 | C45 | H19 | 123.8° | 122.6° |
| C45 | C47 | H20 | 124.0° | 125.2° |
| C45 | C43 | H18 | 123.8° | 122.5° |
| C43 | C45 | H19 | 123.8° | 122.5° |
| H3 | C30 | H4 | 109.5° | 110.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H16 | C39 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O05 | C06 | C07 | 13.5° | 0.0° |
| C01 | O05 | C06 | C14 | 167.5° | 180.0° |
| O05 | C01 | H5 | H6 | 120.0° | 120.0° |
| O05 | C01 | H5 | H7 | 120.0° | 120.0° |
| O05 | C01 | H6 | H7 | 120.0° | 119.9° |
| O05 | C06 | C07 | C14 | 178.9° | 179.9° |
| O05 | C06 | C07 | C09 | 179.8° | 180.0° |
| O05 | C06 | C14 | C12 | 179.7° | 180.0° |
| O05 | C06 | C14 | H1 | 0.3° | 0.2° |
| C06 | O05 | C01 | H5 | 180.0° | 60.0° |
| C06 | O05 | C01 | H6 | 60.0° | 60.0° |
| C06 | O05 | C01 | H7 | 60.0° | 180.0° |
| O05 | C06 | C07 | H8 | 0.2° | 0.0° |
| C06 | C07 | C09 | H8 | 180.0° | 180.0° |
| C06 | C07 | C09 | C11 | 0.7° | 0.1° |
| C07 | C06 | C14 | C12 | 0.6° | 0.1° |
| C07 | C06 | C14 | H1 | 179.4° | 179.8° |
| C06 | C07 | C09 | H9 | 179.3° | 180.0° |
| C09 | C07 | C06 | C14 | 0.9° | 0.0° |
| C07 | C09 | C11 | H9 | 180.0° | 179.9° |
| C07 | C09 | C11 | C12 | 0.1° | 0.1° |
| C07 | C09 | C11 | S16 | 180.0° | 180.0° |
| C06 | C14 | C12 | H1 | 180.0° | 179.8° |
| C06 | C14 | C12 | C11 | 0.0° | 0.1° |
| C14 | C06 | C07 | H8 | 179.1° | 180.0° |
| C06 | C14 | C12 | H10 | 180.0° | 179.7° |
| C09 | C11 | C12 | C14 | 0.2° | 0.1° |
| C09 | C11 | C12 | S16 | 179.9° | 179.9° |
| C09 | C11 | S16 | O17 | 25.0° | 19.6° |
| C09 | C11 | S16 | N19 | 88.8° | 93.9° |
| C09 | C11 | S16 | O18 | 155.4° | 152.5° |
| C11 | C09 | C07 | H8 | 179.4° | 180.0° |
| C09 | C11 | C12 | H10 | 179.8° | 179.7° |
| C14 | C12 | C11 | H10 | 180.0° | 179.7° |
| C14 | C12 | C11 | S16 | 179.6° | 180.0° |
| C12 | C11 | S16 | O17 | 155.2° | 160.3° |
| C12 | C11 | S16 | N19 | 91.0° | 86.2° |
| C12 | C11 | S16 | O18 | 24.7° | 27.4° |
| C11 | C12 | C14 | H1 | 180.0° | 179.7° |
| C12 | C11 | C09 | H9 | 179.9° | 180.0° |
| C11 | S16 | N19 | C20 | 62.4° | 86.5° |
| C11 | S16 | O17 | N19 | 114.5° | 114.1° |
| C11 | S16 | O17 | O18 | 123.7° | 123.0° |
| C11 | S16 | N19 | O18 | 115.9° | 113.5° |
| C11 | S16 | N19 | C37 | 91.5° | 93.5° |
| S16 | C11 | C09 | H9 | 0.0° | 0.1° |
| S16 | C11 | C12 | H10 | 0.3° | 0.4° |
| C23 | C20 | N19 | H11 | 120.7° | 120.0° |
| C23 | C20 | N19 | H12 | 120.7° | 120.0° |
| C20 | C23 | C35 | C34 | 179.6° | 179.7° |
| C20 | C23 | C35 | C24 | 179.1° | 179.7° |
| C23 | C20 | N19 | S16 | 159.7° | 108.1° |
| C20 | C23 | C24 | C26 | 179.6° | 180.0° |
| C23 | C20 | N19 | C37 | 45.1° | 71.9° |
| C20 | C23 | C24 | H2 | 0.4° | 0.0° |
| C23 | C20 | H11 | H12 | 117.8° | 120.0° |
| C20 | C23 | C35 | H14 | 0.4° | 0.3° |
| N19 | C20 | C23 | C35 | 107.0° | 96.2° |
| N19 | C20 | C23 | C24 | 72.1° | 83.5° |
| C20 | N19 | S16 | O17 | 52.5° | 27.0° |
| C20 | N19 | S16 | C37 | 153.9° | 180.0° |
| C20 | N19 | S16 | O18 | 178.3° | 159.9° |
| C20 | N19 | C37 | C50 | 86.0° | 77.9° |
| C20 | N19 | C37 | C39 | 144.9° | 42.1° |
| N19 | C20 | H11 | H12 | 117.8° | 120.0° |
| C20 | N19 | C37 | H15 | 27.0° | 162.1° |
| C34 | C35 | C23 | H14 | 180.0° | 179.4° |
| C35 | C34 | O33 | C28 | 179.6° | 179.5° |
| C35 | C34 | O33 | C30 | 170.6° | 163.5° |
| C34 | C35 | C23 | C24 | 0.6° | 0.0° |
| C35 | C34 | C28 | O29 | 179.8° | 179.6° |
| C35 | C34 | C28 | C26 | 0.4° | 0.8° |
| C23 | C35 | C34 | O33 | 179.5° | 179.9° |
| C23 | C35 | C34 | C28 | 0.1° | 0.5° |
| C35 | C23 | C24 | C26 | 0.6° | 0.3° |
| C35 | C23 | C24 | H2 | 179.5° | 179.7° |
| C35 | C23 | C20 | H11 | 13.7° | 143.9° |
| C35 | C23 | C20 | H12 | 132.3° | 23.8° |
| C34 | O33 | C30 | O29 | 15.2° | 26.5° |
| O33 | C34 | C28 | O29 | 0.5° | 0.0° |
| O33 | C34 | C28 | C26 | 179.9° | 179.6° |
| C34 | O33 | C30 | H3 | 134.9° | 145.5° |
| C34 | O33 | C30 | H4 | 104.5° | 91.9° |
| O33 | C34 | C35 | H14 | 0.5° | 0.5° |
| C30 | O33 | C34 | C28 | 9.8° | 16.9° |
| O33 | C30 | O29 | H3 | 119.7° | 119.2° |
| O33 | C30 | O29 | H4 | 119.8° | 118.1° |
| O33 | C30 | O29 | C28 | 14.9° | 26.5° |
| O33 | C30 | H3 | H4 | 120.8° | 122.3° |
| C34 | C28 | O29 | C30 | 9.0° | 16.8° |
| C34 | C28 | O29 | C26 | 179.4° | 179.5° |
| C34 | C28 | C26 | C24 | 0.4° | 0.5° |
| C34 | C28 | C26 | H13 | 179.6° | 179.5° |
| C28 | C34 | C35 | H14 | 179.9° | 180.0° |
| C23 | C24 | C26 | C28 | 0.0° | 0.1° |
| C23 | C24 | C26 | H2 | 180.0° | 180.0° |
| C24 | C23 | C20 | H11 | 167.2° | 36.4° |
| C24 | C23 | C20 | H12 | 48.7° | 156.5° |
| C23 | C24 | C26 | H13 | 180.0° | 180.0° |
| C24 | C23 | C35 | H14 | 179.4° | 179.4° |
| O17 | S16 | N19 | O18 | 129.1° | 132.9° |
| O17 | S16 | N19 | C37 | 153.5° | 153.0° |
| O51 | C50 | C37 | N19 | 64.3° | 6.7° |
| O51 | C50 | C37 | N52 | 179.7° | 179.9° |
| O51 | C50 | N52 | O54 | 0.2° | 0.1° |
| O51 | C50 | C37 | C39 | 163.1° | 126.7° |
| O51 | C50 | C37 | H15 | 49.4° | 113.3° |
| O51 | C50 | N52 | H21 | 179.8° | 180.0° |
| C30 | O29 | C28 | C26 | 170.4° | 162.7° |
| O29 | C30 | H3 | H4 | 120.7° | 122.8° |
| S16 | N19 | C37 | C50 | 67.9° | 102.1° |
| S16 | N19 | C37 | C39 | 61.2° | 137.9° |
| S16 | N19 | C20 | H11 | 79.5° | 11.9° |
| S16 | N19 | C20 | H12 | 39.0° | 131.9° |
| S16 | N19 | C37 | H15 | 179.1° | 17.9° |
| O18 | S16 | N19 | C37 | 24.4° | 20.1° |
| O29 | C28 | C26 | C24 | 179.7° | 180.0° |
| C28 | O29 | C30 | H3 | 134.6° | 145.7° |
| C28 | O29 | C30 | H4 | 104.9° | 91.6° |
| O29 | C28 | C26 | H13 | 0.3° | 0.0° |
| C28 | C26 | C24 | H13 | 180.0° | 179.9° |
| C28 | C26 | C24 | H2 | 180.0° | 179.9° |
| N19 | C37 | C50 | C39 | 132.6° | 120.0° |
| N19 | C37 | C50 | H15 | 113.7° | 120.0° |
| N19 | C37 | C50 | N52 | 115.4° | 173.2° |
| N19 | C37 | C39 | H15 | 118.2° | 120.0° |
| N19 | C37 | C39 | C42 | 58.8° | 57.9° |
| C37 | N19 | C20 | H11 | 75.6° | 168.1° |
| C37 | N19 | C20 | H12 | 165.8° | 48.1° |
| N19 | C37 | C39 | H16 | 178.7° | 177.9° |
| N19 | C37 | C39 | H17 | 61.2° | 62.1° |
| C37 | C50 | N52 | O54 | 179.9° | 180.0° |
| C50 | C37 | C39 | H15 | 113.5° | 120.0° |
| C50 | C37 | C39 | C42 | 172.9° | 178.0° |
| C50 | C37 | C39 | H16 | 53.0° | 62.0° |
| C50 | C37 | C39 | H17 | 67.1° | 58.0° |
| C37 | C50 | N52 | H21 | 0.1° | 0.1° |
| C50 | N52 | O54 | H21 | 180.0° | 180.0° |
| N52 | C50 | C37 | C39 | 17.2° | 53.2° |
| N52 | C50 | C37 | H15 | 130.9° | 66.8° |
| C50 | N52 | O54 | H22 | 0.1° | 180.0° |
| C37 | C39 | C42 | H16 | 120.0° | 120.0° |
| C37 | C39 | C42 | H17 | 119.9° | 120.1° |
| C37 | C39 | C42 | S49 | 87.3° | 88.5° |
| C37 | C39 | C42 | C43 | 93.4° | 91.8° |
| C37 | C39 | H16 | H17 | 120.1° | 120.0° |
| C39 | C42 | S49 | C43 | 179.5° | 179.8° |
| C39 | C42 | S49 | C47 | 179.8° | 179.9° |
| C39 | C42 | C43 | C45 | 179.8° | 180.0° |
| C42 | C39 | C37 | H15 | 59.4° | 62.0° |
| C42 | C39 | H16 | H17 | 120.1° | 119.9° |
| C39 | C42 | C43 | H18 | 0.2° | 0.0° |
| C42 | S49 | C47 | C45 | 0.2° | 0.3° |
| S49 | C42 | C43 | C45 | 0.3° | 0.2° |
| S49 | C42 | C39 | H16 | 152.8° | 151.5° |
| S49 | C42 | C39 | H17 | 32.7° | 31.6° |
| S49 | C42 | C43 | H18 | 179.6° | 179.7° |
| C42 | S49 | C47 | H20 | 179.7° | 179.9° |
| C47 | S49 | C42 | C43 | 0.3° | 0.3° |
| S49 | C47 | C45 | H20 | 180.0° | 179.8° |
| S49 | C47 | C45 | C43 | 0.1° | 0.2° |
| S49 | C47 | C45 | H19 | 179.9° | 179.7° |
| C42 | C43 | C45 | C47 | 0.2° | 0.0° |
| C42 | C43 | C45 | H18 | 180.0° | 180.0° |
| C43 | C42 | C39 | H16 | 26.6° | 28.2° |
| C43 | C42 | C39 | H17 | 146.7° | 148.2° |
| C42 | C43 | C45 | H19 | 179.8° | 180.0° |
| C47 | C45 | C43 | H19 | 180.0° | 180.0° |
| C47 | C45 | C43 | H18 | 179.8° | 180.0° |
| C43 | C45 | C47 | H20 | 179.9° | 180.0° |
| H1 | C14 | C12 | H10 | 0.0° | 0.1° |
| H2 | C24 | C26 | H13 | 0.0° | 0.0° |
| H5 | C01 | H6 | H7 | 119.9° | 120.0° |
| H8 | C07 | C09 | H9 | 0.6° | 0.0° |
| H15 | C37 | C39 | H16 | 60.5° | 57.9° |
| H15 | C37 | C39 | H17 | 179.4° | 177.9° |
| H18 | C43 | C45 | H19 | 0.2° | 0.0° |
| H19 | C45 | C47 | H20 | 0.1° | 0.1° |
| H21 | N52 | O54 | H22 | 179.9° | 0.0° |
