WMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C02 | sing | 1.75Å | 1.70Å | Aromatic |
| C02 | C03 | doub | 1.37Å | 1.44Å | Aromatic |
| C02 | N04 | sing | 1.39Å | 1.39Å | |
| C05 | N06 | doub | 1.30Å | 1.29Å | Aromatic |
| N06 | O07 | sing | 1.21Å | 1.41Å | Aromatic |
| C05 | N08 | sing | 1.34Å | 1.33Å | Aromatic |
| C03 | C09 | sing | 1.47Å | 1.46Å | |
| O07 | C09 | sing | 1.34Å | 1.30Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.31Å | Aromatic |
| C05 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.48Å | |
| S01 | C13 | sing | 1.76Å | 1.65Å | Aromatic |
| C03 | C14 | sing | 1.45Å | 1.49Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.47Å | Aromatic |
| C14 | C15 | sing | 1.52Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C13 | C18 | sing | 1.52Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.45Å | |
| N04 | C19 | sing | 1.35Å | 1.39Å | |
| C19 | C20 | sing | 1.48Å | 1.44Å | |
| C19 | O21 | doub | 1.21Å | 1.22Å | |
| C20 | C22 | doub | 1.33Å | 1.41Å | |
| C22 | C23 | sing | 1.50Å | 1.46Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C24 | O25 | sing | 1.43Å | 1.10Å | |
| C20 | C26 | sing | 1.50Å | 1.52Å | |
| O25 | C26 | sing | 1.43Å | 1.53Å | |
| C22 | C27 | sing | 1.47Å | 1.51Å | |
| C27 | O28 | doub | 1.21Å | 1.29Å | |
| C27 | O29 | sing | 1.35Å | 1.28Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.09Å | 1.10Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.09Å | 1.10Å | |
| C18 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| N04 | H30 | sing | 0.97Å | 1.00Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| O29 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S01 | C02 | C03 | 110.0° | 109.8° |
| S01 | C02 | N04 | 127.0° | 125.1° |
| C02 | S01 | C13 | 96.1° | 92.2° |
| C03 | C02 | N04 | 123.0° | 125.1° |
| C02 | C03 | C09 | 123.4° | 123.2° |
| C02 | C03 | C14 | 112.5° | 113.7° |
| C02 | N04 | C19 | 125.2° | 120.0° |
| C02 | N04 | H30 | 117.4° | 120.0° |
| C05 | N06 | O07 | 104.2° | 110.6° |
| N06 | C05 | N08 | 113.8° | 107.7° |
| N06 | C05 | C10 | 123.8° | 126.1° |
| N06 | O07 | C09 | 105.6° | 109.6° |
| C05 | N08 | C09 | 103.3° | 105.5° |
| N08 | C05 | C10 | 122.3° | 126.2° |
| C03 | C09 | O07 | 122.7° | 126.7° |
| C03 | C09 | N08 | 124.3° | 126.7° |
| C09 | C03 | C14 | 124.0° | 123.1° |
| O07 | C09 | N08 | 113.0° | 106.6° |
| C05 | C10 | C11 | 115.8° | 117.5° |
| C05 | C10 | C12 | 118.0° | 117.5° |
| C05 | C10 | H31 | 117.1° | 115.6° |
| C11 | C10 | C12 | 59.0° | 60.0° |
| C10 | C11 | C12 | 60.2° | 60.0° |
| C11 | C10 | H31 | 117.0° | 117.5° |
| C10 | C11 | H33 | 119.9° | 117.5° |
| C10 | C11 | H32 | 120.0° | 117.5° |
| C10 | C12 | C11 | 60.8° | 60.0° |
| C12 | C10 | H31 | 117.1° | 117.5° |
| C10 | C12 | H34 | 119.9° | 117.5° |
| C10 | C12 | H35 | 119.9° | 117.5° |
| C12 | C11 | H33 | 120.0° | 117.5° |
| C12 | C11 | H32 | 120.0° | 117.5° |
| C11 | C12 | H34 | 119.9° | 117.5° |
| C11 | C12 | H35 | 119.9° | 117.5° |
| S01 | C13 | C14 | 113.4° | 111.0° |
| S01 | C13 | C18 | 128.1° | 124.6° |
| C03 | C14 | C13 | 107.9° | 113.3° |
| C03 | C14 | C15 | 128.5° | 123.4° |
| C13 | C14 | C15 | 123.6° | 123.2° |
| C14 | C13 | C18 | 118.4° | 124.4° |
| C14 | C15 | C16 | 110.6° | 108.8° |
| C14 | C15 | H37 | 109.2° | 109.6° |
| C14 | C15 | H36 | 109.2° | 109.6° |
| C15 | C16 | C17 | 111.0° | 109.2° |
| C16 | C15 | H37 | 109.2° | 109.6° |
| C16 | C15 | H36 | 109.2° | 109.5° |
| C15 | C16 | H38 | 109.1° | 109.5° |
| C15 | C16 | H39 | 109.1° | 109.5° |
| C16 | C17 | C18 | 112.5° | 108.7° |
| C17 | C16 | H38 | 109.1° | 109.6° |
| C17 | C16 | H39 | 109.1° | 109.5° |
| C16 | C17 | H40 | 108.7° | 109.5° |
| C16 | C17 | H41 | 108.7° | 109.6° |
| C13 | C18 | C17 | 112.9° | 108.7° |
| C13 | C18 | H42 | 108.6° | 109.6° |
| C13 | C18 | H43 | 108.6° | 109.6° |
| C18 | C17 | H40 | 108.7° | 109.9° |
| C18 | C17 | H41 | 108.7° | 109.5° |
| C17 | C18 | H42 | 108.6° | 110.3° |
| C17 | C18 | H43 | 108.6° | 109.0° |
| N04 | C19 | C20 | 111.7° | 119.9° |
| N04 | C19 | O21 | 122.5° | 120.0° |
| C19 | N04 | H30 | 117.4° | 120.0° |
| C20 | C19 | O21 | 125.7° | 120.0° |
| C19 | C20 | C22 | 122.6° | 118.8° |
| C19 | C20 | C26 | 119.3° | 118.8° |
| C20 | C22 | C23 | 120.9° | 122.1° |
| C22 | C20 | C26 | 118.0° | 122.4° |
| C20 | C22 | C27 | 125.2° | 119.0° |
| C22 | C23 | C24 | 113.6° | 109.6° |
| C23 | C22 | C27 | 113.9° | 119.0° |
| C22 | C23 | H45 | 108.4° | 109.5° |
| C22 | C23 | H44 | 108.4° | 109.5° |
| C23 | C24 | O25 | 123.6° | 108.5° |
| C24 | C23 | H45 | 108.4° | 109.5° |
| C24 | C23 | H44 | 108.4° | 109.4° |
| C23 | C24 | H47 | 105.8° | 109.6° |
| C23 | C24 | H46 | 105.8° | 109.6° |
| C24 | O25 | C26 | 122.3° | 113.0° |
| O25 | C24 | H47 | 105.8° | 109.6° |
| O25 | C24 | H46 | 105.8° | 109.6° |
| C20 | C26 | O25 | 109.8° | 110.0° |
| C20 | C26 | H49 | 109.4° | 109.4° |
| C20 | C26 | H48 | 109.4° | 109.4° |
| O25 | C26 | H49 | 109.4° | 109.6° |
| O25 | C26 | H48 | 109.4° | 109.1° |
| C22 | C27 | O28 | 117.8° | 120.0° |
| C22 | C27 | O29 | 119.5° | 120.0° |
| O28 | C27 | O29 | 120.9° | 120.0° |
| C27 | O29 | H1 | 109.5° | 117.0° |
| H33 | C11 | H32 | 109.5° | 115.6° |
| H37 | C15 | H36 | 109.5° | 109.7° |
| H38 | C16 | H39 | 109.5° | 109.6° |
| H40 | C17 | H41 | 109.4° | 109.6° |
| H42 | C18 | H43 | 109.5° | 109.7° |
| H45 | C23 | H44 | 109.5° | 109.4° |
| H47 | C24 | H46 | 109.5° | 109.8° |
| H49 | C26 | H48 | 109.5° | 109.4° |
| H34 | C12 | H35 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C03 | N04 | 179.8° | 179.8° |
| S01 | C02 | C03 | C09 | 179.3° | 179.8° |
| S01 | C02 | C03 | C14 | 3.0° | 0.2° |
| C02 | S01 | C13 | C14 | 1.5° | 0.3° |
| C02 | S01 | C13 | C18 | 175.5° | 179.8° |
| S01 | C02 | N04 | C19 | 9.0° | 0.3° |
| S01 | C02 | N04 | H30 | 171.0° | 179.7° |
| C02 | C03 | C09 | C14 | 177.5° | 180.0° |
| C02 | C03 | C09 | O07 | 177.9° | 180.0° |
| C02 | C03 | C09 | N08 | 0.1° | 0.0° |
| C03 | C02 | S01 | C13 | 2.6° | 0.0° |
| C02 | C03 | C14 | C13 | 1.9° | 0.5° |
| C02 | C03 | C14 | C15 | 175.6° | 179.9° |
| C03 | C02 | N04 | C19 | 171.2° | 180.0° |
| C03 | C02 | N04 | H30 | 8.8° | 0.1° |
| N04 | C02 | C03 | C09 | 1.0° | 0.0° |
| N04 | C02 | S01 | C13 | 177.2° | 179.8° |
| N04 | C02 | C03 | C14 | 176.8° | 180.0° |
| C02 | N04 | C19 | H30 | 180.0° | 180.0° |
| C02 | N04 | C19 | C20 | 179.7° | 180.0° |
| C02 | N04 | C19 | O21 | 0.7° | 0.0° |
| N06 | C05 | N08 | C10 | 176.9° | 179.8° |
| C05 | N06 | O07 | C09 | 0.3° | 0.0° |
| N06 | C05 | N08 | C09 | 1.4° | 0.1° |
| N06 | C05 | C10 | C11 | 139.5° | 60.0° |
| N06 | C05 | C10 | C12 | 153.6° | 8.6° |
| N06 | C05 | C10 | H31 | 5.0° | 154.3° |
| O07 | N06 | C05 | N08 | 0.7° | 0.1° |
| N06 | O07 | C09 | C03 | 179.4° | 180.0° |
| N06 | O07 | C09 | N08 | 1.2° | 0.0° |
| O07 | N06 | C05 | C10 | 177.6° | 179.8° |
| C05 | N08 | C09 | C03 | 179.7° | 180.0° |
| C05 | N08 | C09 | O07 | 1.6° | 0.0° |
| N08 | C05 | C10 | C11 | 37.1° | 119.7° |
| N08 | C05 | C10 | C12 | 29.8° | 171.7° |
| N08 | C05 | C10 | H31 | 178.4° | 25.9° |
| C03 | C09 | O07 | N08 | 178.2° | 180.0° |
| C09 | C03 | C14 | C13 | 179.7° | 179.5° |
| C09 | C03 | C14 | C15 | 2.1° | 0.0° |
| O07 | C09 | C03 | C14 | 4.6° | 0.0° |
| C09 | N08 | C05 | C10 | 178.3° | 179.8° |
| N08 | C09 | C03 | C14 | 177.5° | 180.0° |
| C05 | C10 | C11 | C12 | 108.5° | 107.5° |
| C05 | C10 | C11 | H31 | 144.5° | 145.0° |
| C05 | C10 | C12 | H31 | 148.6° | 145.1° |
| C05 | C10 | C11 | H33 | 141.9° | 145.0° |
| C05 | C10 | C11 | H32 | 1.0° | 0.0° |
| C05 | C10 | C12 | H34 | 4.9° | 0.1° |
| C05 | C10 | C12 | H35 | 145.6° | 145.1° |
| C11 | C10 | C12 | H31 | 106.7° | 107.4° |
| C10 | C11 | C12 | H33 | 109.5° | 107.5° |
| C10 | C11 | C12 | H32 | 109.5° | 107.5° |
| C10 | C11 | H33 | H32 | 144.6° | 145.7° |
| C11 | C10 | C12 | H34 | 109.7° | 107.5° |
| C11 | C10 | C12 | H35 | 109.7° | 107.5° |
| C10 | C12 | H34 | H35 | 144.3° | 145.7° |
| C12 | C11 | H33 | H32 | 144.6° | 145.6° |
| C11 | C12 | H34 | H35 | 144.3° | 145.7° |
| S01 | C13 | C14 | C03 | 0.0° | 0.5° |
| S01 | C13 | C14 | C18 | 177.3° | 179.5° |
| S01 | C13 | C14 | C15 | 177.7° | 180.0° |
| S01 | C13 | C18 | C17 | 167.0° | 163.2° |
| S01 | C13 | C18 | H42 | 72.5° | 76.2° |
| S01 | C13 | C18 | H43 | 46.5° | 44.2° |
| C03 | C14 | C13 | C15 | 177.7° | 179.5° |
| C03 | C14 | C15 | C16 | 161.2° | 163.3° |
| C03 | C14 | C13 | C18 | 177.3° | 180.0° |
| C03 | C14 | C15 | H37 | 78.7° | 43.5° |
| C03 | C14 | C15 | H36 | 41.0° | 77.0° |
| C13 | C14 | C15 | C16 | 16.0° | 17.3° |
| C14 | C13 | C18 | C17 | 16.1° | 17.4° |
| C13 | C14 | C15 | H37 | 104.1° | 137.1° |
| C13 | C14 | C15 | H36 | 136.2° | 102.5° |
| C14 | C13 | C18 | H42 | 104.4° | 103.2° |
| C14 | C13 | C18 | H43 | 136.6° | 136.4° |
| C14 | C15 | C16 | H37 | 120.2° | 119.8° |
| C14 | C15 | C16 | H36 | 120.2° | 119.8° |
| C14 | C15 | C16 | C17 | 46.8° | 50.8° |
| C15 | C14 | C13 | C18 | 0.4° | 0.5° |
| C14 | C15 | H37 | H36 | 119.5° | 120.4° |
| C14 | C15 | C16 | H38 | 167.0° | 170.8° |
| C14 | C15 | C16 | H39 | 73.5° | 69.0° |
| C15 | C16 | C17 | H38 | 120.2° | 120.0° |
| C15 | C16 | C17 | H39 | 120.2° | 119.8° |
| C15 | C16 | C17 | C18 | 66.2° | 70.7° |
| C16 | C15 | H37 | H36 | 119.5° | 120.3° |
| C15 | C16 | H38 | H39 | 119.3° | 120.1° |
| C15 | C16 | C17 | H40 | 54.3° | 49.5° |
| C15 | C16 | C17 | H41 | 173.3° | 169.7° |
| C16 | C17 | C18 | C13 | 48.3° | 50.6° |
| C16 | C17 | C18 | H40 | 120.5° | 119.9° |
| C16 | C17 | C18 | H41 | 120.5° | 119.7° |
| C17 | C16 | C15 | H37 | 73.4° | 170.6° |
| C17 | C16 | C15 | H36 | 166.9° | 69.0° |
| C17 | C16 | H38 | H39 | 119.3° | 120.1° |
| C16 | C17 | H40 | H41 | 118.6° | 120.2° |
| C16 | C17 | C18 | H42 | 72.2° | 69.6° |
| C16 | C17 | C18 | H43 | 168.8° | 170.0° |
| C13 | C18 | C17 | H42 | 120.5° | 120.2° |
| C13 | C18 | C17 | H43 | 120.5° | 119.4° |
| C13 | C18 | C17 | H40 | 72.1° | 69.3° |
| C13 | C18 | C17 | H41 | 168.8° | 170.2° |
| C13 | C18 | H42 | H43 | 118.4° | 120.4° |
| C18 | C17 | C16 | H38 | 173.6° | 169.4° |
| C18 | C17 | C16 | H39 | 54.0° | 49.2° |
| C18 | C17 | H40 | H41 | 118.6° | 120.4° |
| C17 | C18 | H42 | H43 | 118.5° | 120.0° |
| N04 | C19 | C20 | O21 | 179.5° | 180.0° |
| N04 | C19 | C20 | C22 | 177.3° | 76.3° |
| N04 | C19 | C20 | C26 | 1.1° | 104.0° |
| C19 | C20 | C22 | C26 | 178.4° | 179.7° |
| C19 | C20 | C22 | C23 | 177.1° | 179.7° |
| C19 | C20 | C26 | O25 | 156.0° | 164.2° |
| C19 | C20 | C22 | C27 | 5.7° | 0.3° |
| C19 | C20 | C26 | H49 | 84.0° | 75.4° |
| C19 | C20 | C26 | H48 | 36.0° | 44.3° |
| C20 | C19 | N04 | H30 | 0.3° | 0.0° |
| O21 | C19 | C20 | C22 | 3.1° | 103.7° |
| O21 | C19 | C20 | C26 | 178.5° | 76.0° |
| O21 | C19 | N04 | H30 | 179.3° | 180.0° |
| C20 | C22 | C23 | C27 | 177.5° | 179.9° |
| C20 | C22 | C23 | C24 | 8.1° | 16.7° |
| C22 | C20 | C26 | O25 | 25.5° | 16.2° |
| C20 | C22 | C27 | O28 | 107.0° | 6.2° |
| C20 | C22 | C27 | O29 | 88.1° | 173.8° |
| C20 | C22 | C23 | H45 | 128.7° | 103.3° |
| C20 | C22 | C23 | H44 | 112.5° | 136.7° |
| C22 | C20 | C26 | H49 | 94.5° | 104.2° |
| C22 | C20 | C26 | H48 | 145.5° | 136.0° |
| C22 | C23 | C24 | H45 | 120.6° | 120.0° |
| C22 | C23 | C24 | H44 | 120.6° | 120.1° |
| C22 | C23 | C24 | O25 | 6.4° | 48.4° |
| C23 | C22 | C20 | C26 | 4.5° | 0.6° |
| C23 | C22 | C27 | O28 | 70.3° | 173.8° |
| C23 | C22 | C27 | O29 | 94.6° | 6.1° |
| C22 | C23 | H45 | H44 | 118.1° | 120.0° |
| C22 | C23 | C24 | H47 | 128.3° | 168.0° |
| C22 | C23 | C24 | H46 | 115.5° | 71.4° |
| C23 | C24 | O25 | H47 | 121.9° | 119.7° |
| C23 | C24 | O25 | H46 | 121.9° | 119.7° |
| C23 | C24 | O25 | C26 | 33.0° | 69.5° |
| C24 | C23 | C22 | C27 | 174.4° | 163.3° |
| C24 | C23 | H45 | H44 | 118.1° | 119.9° |
| C23 | C24 | H47 | H46 | 113.7° | 120.5° |
| C24 | O25 | C26 | C20 | 42.3° | 51.1° |
| O25 | C24 | C23 | H45 | 114.2° | 71.7° |
| O25 | C24 | C23 | H44 | 127.0° | 168.4° |
| O25 | C24 | H47 | H46 | 113.6° | 120.5° |
| C24 | O25 | C26 | H49 | 77.7° | 69.1° |
| C24 | O25 | C26 | H48 | 162.3° | 171.1° |
| C20 | C26 | O25 | H49 | 120.0° | 120.3° |
| C20 | C26 | O25 | H48 | 120.0° | 120.0° |
| C26 | C20 | C22 | C27 | 172.7° | 179.4° |
| C20 | C26 | H49 | H48 | 119.9° | 119.8° |
| C26 | O25 | C24 | H47 | 155.0° | 170.9° |
| C26 | O25 | C24 | H46 | 88.9° | 50.3° |
| O25 | C26 | H49 | H48 | 119.9° | 119.6° |
| C22 | C27 | O28 | O29 | 164.7° | 180.0° |
| C27 | C22 | C23 | H45 | 53.8° | 76.6° |
| C27 | C22 | C23 | H44 | 65.0° | 43.3° |
| C22 | C27 | O29 | H1 | 164.5° | 179.9° |
| O28 | C27 | O29 | H1 | 0.0° | 0.0° |
| H31 | C10 | C11 | H33 | 2.6° | 0.1° |
| H31 | C10 | C11 | H32 | 143.5° | 145.0° |
| H31 | C10 | C12 | H34 | 143.6° | 145.1° |
| H31 | C10 | C12 | H35 | 3.0° | 0.0° |
| H33 | C11 | C12 | H34 | 140.8° | 145.0° |
| H33 | C11 | C12 | H35 | 0.2° | 0.0° |
| H32 | C11 | C12 | H34 | 0.2° | 0.0° |
| H32 | C11 | C12 | H35 | 140.8° | 145.0° |
| H37 | C15 | C16 | H38 | 46.8° | 69.4° |
| H37 | C15 | C16 | H39 | 166.4° | 50.8° |
| H36 | C15 | C16 | H38 | 72.8° | 51.0° |
| H36 | C15 | C16 | H39 | 46.7° | 171.2° |
| H38 | C16 | C17 | H40 | 65.9° | 70.5° |
| H38 | C16 | C17 | H41 | 53.1° | 49.7° |
| H39 | C16 | C17 | H40 | 174.5° | 169.3° |
| H39 | C16 | C17 | H41 | 66.4° | 70.4° |
| H40 | C17 | C18 | H42 | 167.4° | 170.5° |
| H40 | C17 | C18 | H43 | 48.4° | 50.1° |
| H41 | C17 | C18 | H42 | 48.3° | 50.0° |
| H41 | C17 | C18 | H43 | 70.7° | 70.4° |
| H45 | C23 | C24 | H47 | 7.7° | 48.0° |
| H45 | C23 | C24 | H46 | 123.9° | 168.6° |
| H44 | C23 | C24 | H47 | 111.1° | 71.9° |
| H44 | C23 | C24 | H46 | 5.1° | 48.7° |
