MDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | H27 | sing | 0.97Å | 0.95Å | |
| C7 | O12 | sing | 1.36Å | 1.39Å | |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O12 | C13 | sing | 1.43Å | 1.45Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C5 | C8 | sing | 1.50Å | 1.52Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C14 | sing | 1.51Å | 1.51Å | |
| C8 | N9 | sing | 1.47Å | 1.49Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | O15 | doub | 1.21Å | 1.26Å | |
| C14 | N16 | sing | 1.35Å | 1.36Å | |
| N16 | O17 | sing | 1.42Å | 1.39Å | |
| N16 | H38 | sing | 0.97Å | 1.00Å | |
| O17 | H39 | sing | 0.97Å | 0.95Å | |
| C4 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | N9 | sing | 1.47Å | 1.48Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| N9 | S18 | sing | 1.66Å | 1.67Å | |
| S18 | O40 | doub | 1.42Å | 1.48Å | |
| S18 | O41 | doub | 1.42Å | 1.49Å | |
| S18 | C19 | sing | 1.76Å | 1.76Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H48 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | O25 | sing | 1.36Å | 1.38Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| O25 | C26 | sing | 1.43Å | 1.44Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H43 | sing | 1.08Å | 1.08Å | |
| C24 | H44 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.1° | 120.6° |
| C2 | C3 | H28 | 120.0° | 119.7° |
| C3 | C2 | O1 | 118.8° | 120.2° |
| C3 | C2 | C7 | 120.9° | 119.7° |
| C4 | C3 | H28 | 119.9° | 119.7° |
| C3 | C4 | C5 | 119.5° | 119.6° |
| C3 | C4 | C10 | 120.0° | 117.5° |
| O1 | C2 | C7 | 120.3° | 120.1° |
| C2 | O1 | H27 | 109.5° | 106.8° |
| C2 | C7 | O12 | 119.8° | 120.2° |
| C2 | C7 | C6 | 118.7° | 119.5° |
| O12 | C7 | C6 | 121.5° | 120.3° |
| C7 | O12 | C13 | 122.1° | 106.8° |
| C7 | C6 | C5 | 120.8° | 120.6° |
| C7 | C6 | H29 | 119.6° | 119.7° |
| O12 | C13 | H35 | 109.5° | 109.5° |
| O12 | C13 | H36 | 109.4° | 109.5° |
| O12 | C13 | H37 | 109.5° | 109.5° |
| H35 | C13 | H36 | 109.5° | 109.5° |
| H35 | C13 | H37 | 109.5° | 109.4° |
| H36 | C13 | H37 | 109.5° | 109.5° |
| C5 | C6 | H29 | 119.6° | 119.7° |
| C6 | C5 | C8 | 118.5° | 117.7° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C8 | C5 | C4 | 121.5° | 122.3° |
| C5 | C8 | C14 | 108.9° | 109.4° |
| C5 | C8 | N9 | 114.0° | 109.9° |
| C5 | C8 | H30 | 107.5° | 109.5° |
| C5 | C4 | C10 | 120.5° | 122.9° |
| C14 | C8 | N9 | 111.7° | 109.2° |
| C14 | C8 | H30 | 110.0° | 109.5° |
| C8 | C14 | O15 | 122.9° | 120.0° |
| C8 | C14 | N16 | 114.8° | 120.0° |
| N9 | C8 | H30 | 104.5° | 109.4° |
| C8 | N9 | C11 | 113.3° | 117.3° |
| C8 | N9 | S18 | 118.4° | 121.4° |
| O15 | C14 | N16 | 122.3° | 120.0° |
| C14 | N16 | O17 | 119.6° | 120.0° |
| C14 | N16 | H38 | 120.2° | 120.1° |
| O17 | N16 | H38 | 120.2° | 120.0° |
| N16 | O17 | H39 | 109.5° | 106.8° |
| C4 | C10 | C11 | 113.6° | 110.8° |
| C4 | C10 | H31 | 107.2° | 109.2° |
| C4 | C10 | H32 | 108.1° | 109.2° |
| C11 | C10 | H31 | 107.1° | 109.2° |
| C11 | C10 | H32 | 108.1° | 109.2° |
| C10 | C11 | N9 | 110.9° | 107.9° |
| C10 | C11 | H33 | 108.7° | 109.8° |
| C10 | C11 | H34 | 109.0° | 109.8° |
| H31 | C10 | H32 | 112.8° | 109.2° |
| N9 | C11 | H33 | 108.7° | 109.7° |
| N9 | C11 | H34 | 109.0° | 109.7° |
| C11 | N9 | S18 | 116.3° | 121.3° |
| H33 | C11 | H34 | 110.6° | 109.8° |
| N9 | S18 | O40 | 109.2° | 105.7° |
| N9 | S18 | O41 | 111.2° | 105.8° |
| N9 | S18 | C19 | 99.8° | 107.4° |
| O40 | S18 | O41 | 118.0° | 125.4° |
| O40 | S18 | C19 | 105.8° | 105.7° |
| O41 | S18 | C19 | 111.2° | 105.8° |
| S18 | C19 | C20 | 120.1° | 119.9° |
| S18 | C19 | C24 | 118.8° | 120.0° |
| C20 | C19 | C24 | 121.0° | 120.1° |
| C19 | C20 | C21 | 119.3° | 120.0° |
| C19 | C20 | H48 | 120.4° | 120.0° |
| C19 | C24 | C23 | 119.5° | 120.1° |
| C19 | C24 | H44 | 120.3° | 120.0° |
| C21 | C20 | H48 | 120.3° | 119.9° |
| C20 | C21 | C22 | 119.8° | 119.9° |
| C20 | C21 | H42 | 120.1° | 120.1° |
| C22 | C21 | H42 | 120.1° | 120.0° |
| C21 | C22 | O25 | 120.1° | 120.1° |
| C21 | C22 | C23 | 120.4° | 119.9° |
| O25 | C22 | C23 | 119.5° | 120.1° |
| C22 | O25 | C26 | 116.7° | 106.8° |
| C22 | C23 | C24 | 119.9° | 119.9° |
| C22 | C23 | H43 | 120.0° | 120.0° |
| O25 | C26 | H45 | 109.4° | 109.5° |
| O25 | C26 | H46 | 109.5° | 109.5° |
| O25 | C26 | H47 | 109.5° | 109.5° |
| H45 | C26 | H46 | 109.5° | 109.5° |
| H45 | C26 | H47 | 109.4° | 109.4° |
| H46 | C26 | H47 | 109.5° | 109.5° |
| C24 | C23 | H43 | 120.0° | 120.0° |
| C23 | C24 | H44 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H28 | 180.0° | 179.9° |
| C3 | C2 | O1 | C7 | 177.7° | 180.0° |
| C3 | C2 | O1 | H27 | 40.4° | 90.0° |
| C3 | C2 | C7 | O12 | 176.1° | 179.7° |
| C3 | C2 | C7 | C6 | 3.1° | 0.3° |
| C2 | C3 | C4 | C5 | 2.6° | 0.3° |
| C2 | C3 | C4 | C10 | 177.4° | 179.6° |
| C4 | C3 | C2 | O1 | 178.1° | 179.8° |
| C4 | C3 | C2 | C7 | 0.4° | 0.1° |
| C3 | C4 | C5 | C6 | 2.9° | 0.6° |
| C3 | C4 | C5 | C8 | 179.0° | 178.9° |
| C3 | C4 | C5 | C10 | 180.0° | 179.8° |
| C3 | C4 | C10 | C11 | 162.9° | 159.9° |
| C3 | C4 | C10 | H31 | 44.8° | 39.6° |
| C3 | C4 | C10 | H32 | 77.1° | 79.7° |
| H28 | C3 | C2 | O1 | 1.9° | 0.1° |
| H28 | C3 | C2 | C7 | 179.6° | 180.0° |
| H28 | C3 | C4 | C5 | 177.4° | 179.6° |
| H28 | C3 | C4 | C10 | 2.6° | 0.5° |
| O1 | C2 | C7 | O12 | 1.6° | 0.3° |
| O1 | C2 | C7 | C6 | 179.2° | 179.7° |
| C7 | C2 | O1 | H27 | 137.4° | 90.1° |
| C2 | C7 | O12 | C6 | 179.2° | 180.0° |
| C2 | C7 | O12 | C13 | 148.0° | 180.0° |
| C2 | C7 | C6 | C5 | 2.9° | 0.0° |
| C2 | C7 | C6 | H29 | 177.1° | 179.9° |
| C7 | O12 | C13 | H35 | 3.7° | 60.0° |
| C7 | O12 | C13 | H36 | 116.3° | 60.0° |
| C7 | O12 | C13 | H37 | 123.7° | 180.0° |
| O12 | C7 | C6 | C5 | 176.4° | 180.0° |
| O12 | C7 | C6 | H29 | 3.6° | 0.1° |
| C6 | C7 | O12 | C13 | 31.2° | 0.0° |
| C7 | C6 | C5 | H29 | 180.0° | 180.0° |
| C7 | C6 | C5 | C8 | 176.3° | 179.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.5° |
| O12 | C13 | H35 | H36 | 120.0° | 120.0° |
| O12 | C13 | H35 | H37 | 120.0° | 120.0° |
| O12 | C13 | H36 | H37 | 120.0° | 120.0° |
| H35 | C13 | H36 | H37 | 120.0° | 120.0° |
| C6 | C5 | C8 | C4 | 176.1° | 179.5° |
| C6 | C5 | C8 | C14 | 64.2° | 70.8° |
| C6 | C5 | C8 | N9 | 170.3° | 169.3° |
| C6 | C5 | C8 | H30 | 55.0° | 49.1° |
| C6 | C5 | C4 | C10 | 177.1° | 179.3° |
| H29 | C6 | C5 | C8 | 3.7° | 1.0° |
| H29 | C6 | C5 | C4 | 179.9° | 179.5° |
| C5 | C8 | C14 | N9 | 126.8° | 120.3° |
| C5 | C8 | C14 | H30 | 117.6° | 119.9° |
| C5 | C8 | N9 | H30 | 117.1° | 120.2° |
| C5 | C8 | C14 | O15 | 67.2° | 120.0° |
| C5 | C8 | C14 | N16 | 109.6° | 60.0° |
| C8 | C5 | C4 | C10 | 1.0° | 1.3° |
| C5 | C8 | N9 | C11 | 43.3° | 44.0° |
| C5 | C8 | N9 | S18 | 98.1° | 135.7° |
| C4 | C5 | C8 | C14 | 111.9° | 108.7° |
| C4 | C5 | C8 | N9 | 13.6° | 11.2° |
| C4 | C5 | C8 | H30 | 128.9° | 131.4° |
| C5 | C4 | C10 | C11 | 17.1° | 20.2° |
| C5 | C4 | C10 | H31 | 135.3° | 140.5° |
| C5 | C4 | C10 | H32 | 102.9° | 100.1° |
| C14 | C8 | N9 | H30 | 118.9° | 119.8° |
| C8 | C14 | O15 | N16 | 176.5° | 180.0° |
| C8 | C14 | N16 | O17 | 176.9° | 180.0° |
| C8 | C14 | N16 | H38 | 3.1° | 0.0° |
| C14 | C8 | N9 | C11 | 80.7° | 76.0° |
| C14 | C8 | N9 | S18 | 137.9° | 104.3° |
| N9 | C8 | C14 | O15 | 59.6° | 0.3° |
| N9 | C8 | C14 | N16 | 123.6° | 179.7° |
| C8 | N9 | C11 | C10 | 59.8° | 64.0° |
| C8 | N9 | C11 | S18 | 142.3° | 179.7° |
| C8 | N9 | C11 | H33 | 59.6° | 55.6° |
| C8 | N9 | C11 | H34 | 179.7° | 176.4° |
| C8 | N9 | S18 | O40 | 5.4° | 22.3° |
| C8 | N9 | S18 | O41 | 126.5° | 157.1° |
| C8 | N9 | S18 | C19 | 116.0° | 90.2° |
| H30 | C8 | C14 | O15 | 175.2° | 120.1° |
| H30 | C8 | C14 | N16 | 8.0° | 59.9° |
| H30 | C8 | N9 | C11 | 160.4° | 164.2° |
| H30 | C8 | N9 | S18 | 19.0° | 15.5° |
| O15 | C14 | N16 | O17 | 0.1° | 0.0° |
| O15 | C14 | N16 | H38 | 179.9° | 180.0° |
| C14 | N16 | O17 | H38 | 180.0° | 180.0° |
| C14 | N16 | O17 | H39 | 49.9° | 180.0° |
| H38 | N16 | O17 | H39 | 130.0° | 0.1° |
| C4 | C10 | C11 | H31 | 118.2° | 120.3° |
| C4 | C10 | C11 | H32 | 120.0° | 120.3° |
| C4 | C10 | H31 | H32 | 118.8° | 119.3° |
| C4 | C10 | C11 | N9 | 45.5° | 47.5° |
| C4 | C10 | C11 | H33 | 73.9° | 72.0° |
| C4 | C10 | C11 | H34 | 165.5° | 167.1° |
| C11 | C10 | H31 | H32 | 118.9° | 119.3° |
| C10 | C11 | N9 | H33 | 119.4° | 119.6° |
| C10 | C11 | N9 | H34 | 120.0° | 119.6° |
| C10 | C11 | H33 | H34 | 119.6° | 120.8° |
| C10 | C11 | N9 | S18 | 82.5° | 115.7° |
| H31 | C10 | C11 | N9 | 163.7° | 167.8° |
| H31 | C10 | C11 | H33 | 44.3° | 48.3° |
| H31 | C10 | C11 | H34 | 76.3° | 72.6° |
| H32 | C10 | C11 | N9 | 74.4° | 72.8° |
| H32 | C10 | C11 | H33 | 166.1° | 167.6° |
| H32 | C10 | C11 | H34 | 45.6° | 46.8° |
| N9 | C11 | H33 | H34 | 119.6° | 120.7° |
| C11 | N9 | S18 | O40 | 145.7° | 157.4° |
| C11 | N9 | S18 | O41 | 13.7° | 22.6° |
| C11 | N9 | S18 | C19 | 103.7° | 90.1° |
| H33 | C11 | N9 | S18 | 158.1° | 124.7° |
| H34 | C11 | N9 | S18 | 37.5° | 3.9° |
| N9 | S18 | O40 | O41 | 128.2° | 123.2° |
| N9 | S18 | O40 | C19 | 106.6° | 113.7° |
| N9 | S18 | O41 | C19 | 110.3° | 113.8° |
| N9 | S18 | C19 | C20 | 71.0° | 90.1° |
| N9 | S18 | C19 | C24 | 112.7° | 90.0° |
| O40 | S18 | O41 | C19 | 122.5° | 123.1° |
| O40 | S18 | C19 | C20 | 42.2° | 157.4° |
| O40 | S18 | C19 | C24 | 134.0° | 22.6° |
| O41 | S18 | C19 | C20 | 171.5° | 22.6° |
| O41 | S18 | C19 | C24 | 4.8° | 157.4° |
| S18 | C19 | C20 | C24 | 176.2° | 180.0° |
| S18 | C19 | C20 | C21 | 175.4° | 179.7° |
| S18 | C19 | C20 | H48 | 4.6° | 0.0° |
| S18 | C19 | C24 | C23 | 174.8° | 179.9° |
| S18 | C19 | C24 | H44 | 5.2° | 0.0° |
| C19 | C20 | C21 | H48 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.8° | 0.6° |
| C19 | C20 | C21 | H42 | 179.2° | 180.0° |
| C20 | C19 | C24 | C23 | 1.4° | 0.1° |
| C20 | C19 | C24 | H44 | 178.6° | 180.0° |
| C24 | C19 | C20 | C21 | 0.8° | 0.3° |
| C24 | C19 | C20 | H48 | 179.2° | 180.0° |
| C19 | C24 | C23 | C22 | 0.4° | 0.1° |
| C19 | C24 | C23 | H44 | 180.0° | 179.9° |
| C19 | C24 | C23 | H43 | 179.6° | 180.0° |
| C20 | C21 | C22 | H42 | 180.0° | 179.4° |
| C20 | C21 | C22 | O25 | 175.3° | 179.7° |
| C20 | C21 | C22 | C23 | 1.8° | 0.6° |
| H48 | C20 | C21 | C22 | 179.2° | 179.7° |
| H48 | C20 | C21 | H42 | 0.8° | 0.4° |
| C21 | C22 | O25 | C23 | 177.2° | 179.8° |
| C21 | C22 | O25 | C26 | 114.9° | 0.3° |
| C21 | C22 | C23 | C24 | 1.2° | 0.3° |
| C21 | C22 | C23 | H43 | 178.8° | 179.8° |
| H42 | C21 | C22 | O25 | 4.6° | 0.3° |
| H42 | C21 | C22 | C23 | 178.2° | 179.9° |
| C22 | O25 | C26 | H45 | 98.0° | 60.0° |
| C22 | O25 | C26 | H46 | 22.1° | 180.0° |
| C22 | O25 | C26 | H47 | 142.1° | 60.0° |
| O25 | C22 | C23 | C24 | 176.0° | 179.9° |
| O25 | C22 | C23 | H43 | 4.0° | 0.0° |
| C23 | C22 | O25 | C26 | 62.3° | 180.0° |
| C22 | C23 | C24 | H43 | 180.0° | 179.9° |
| C22 | C23 | C24 | H44 | 179.6° | 180.0° |
| O25 | C26 | H45 | H46 | 120.0° | 120.0° |
| O25 | C26 | H45 | H47 | 120.0° | 120.0° |
| O25 | C26 | H46 | H47 | 120.0° | 120.0° |
| H45 | C26 | H46 | H47 | 120.0° | 120.0° |
| H43 | C23 | C24 | H44 | 0.4° | 0.1° |
