WSV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.37Å | |
| C2 | C9 | sing | 1.48Å | 1.47Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N14 | sing | 1.40Å | 1.42Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| C9 | O13 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.38Å | Aromatic |
| N11 | C12 | doub | 1.30Å | 1.28Å | Aromatic |
| C12 | O13 | sing | 1.34Å | 1.36Å | Aromatic |
| N14 | C15 | sing | 1.38Å | 1.35Å | |
| C15 | N16 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | O19 | sing | 1.34Å | 1.35Å | Aromatic |
| N16 | C17 | sing | 1.34Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.35Å | Aromatic |
| C18 | O19 | sing | 1.35Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.47Å | |
| C20 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | N27 | sing | 1.47Å | 1.46Å | |
| N27 | C28 | sing | 1.46Å | 1.46Å | |
| N27 | C29 | sing | 1.35Å | 1.35Å | |
| C29 | C30 | sing | 1.51Å | 1.56Å | |
| C29 | O31 | doub | 1.21Å | 1.22Å | |
| C30 | N32 | sing | 1.47Å | 1.46Å | |
| C3 | H33 | sing | 1.08Å | 1.08Å | |
| C8 | H38 | sing | 1.09Å | 1.10Å | |
| C8 | H37 | sing | 1.09Å | 1.10Å | |
| C8 | H36 | sing | 1.09Å | 1.10Å | |
| C10 | H39 | sing | 1.08Å | 1.08Å | |
| C12 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.08Å | 1.08Å | |
| C24 | H45 | sing | 1.08Å | 1.08Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C4 | H34 | sing | 1.08Å | 1.08Å | |
| C6 | H35 | sing | 1.08Å | 1.08Å | |
| N14 | H41 | sing | 0.97Å | 1.00Å | |
| C17 | H42 | sing | 1.08Å | 1.08Å | |
| C23 | H44 | sing | 1.08Å | 1.08Å | |
| C25 | H46 | sing | 1.08Å | 1.08Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| N32 | H1 | sing | 1.01Å | 1.00Å | |
| N32 | H54 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.8° | 119.8° |
| C6 | C1 | O7 | 122.8° | 120.1° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H35 | 120.0° | 120.0° |
| C2 | C1 | O7 | 116.4° | 120.1° |
| C1 | C2 | C9 | 124.4° | 120.1° |
| C1 | C2 | C3 | 118.0° | 119.9° |
| C1 | O7 | C8 | 117.9° | 117.0° |
| C9 | C2 | C3 | 117.5° | 120.1° |
| C2 | C9 | C10 | 135.1° | 126.6° |
| C2 | C9 | O13 | 118.3° | 126.6° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | H33 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C4 | C3 | H33 | 119.3° | 120.0° |
| C3 | C4 | H34 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.6° | 120.2° |
| C4 | C5 | N14 | 121.9° | 119.9° |
| C5 | C4 | H34 | 119.9° | 119.9° |
| C6 | C5 | N14 | 118.3° | 119.9° |
| C5 | C6 | H35 | 120.0° | 120.0° |
| C5 | N14 | C15 | 125.4° | 119.9° |
| C5 | N14 | H41 | 117.3° | 120.0° |
| O7 | C8 | H38 | 109.5° | 109.5° |
| O7 | C8 | H37 | 109.5° | 109.5° |
| O7 | C8 | H36 | 109.5° | 109.4° |
| C10 | C9 | O13 | 106.6° | 106.8° |
| C9 | C10 | N11 | 110.6° | 107.5° |
| C9 | C10 | H39 | 124.7° | 126.2° |
| C9 | O13 | C12 | 104.2° | 107.7° |
| C10 | N11 | C12 | 103.7° | 108.9° |
| N11 | C10 | H39 | 124.7° | 126.2° |
| N11 | C12 | O13 | 115.0° | 109.0° |
| N11 | C12 | H40 | 122.5° | 125.4° |
| O13 | C12 | H40 | 122.5° | 125.5° |
| N14 | C15 | N16 | 133.6° | 125.6° |
| N14 | C15 | O19 | 114.0° | 125.5° |
| C15 | N14 | H41 | 117.3° | 120.1° |
| N16 | C15 | O19 | 112.3° | 108.8° |
| C15 | N16 | C17 | 104.7° | 108.9° |
| C15 | O19 | C18 | 105.8° | 107.7° |
| N16 | C17 | C18 | 110.5° | 107.6° |
| N16 | C17 | H42 | 124.8° | 126.2° |
| C17 | C18 | O19 | 106.7° | 107.0° |
| C17 | C18 | C20 | 136.0° | 126.5° |
| C18 | C17 | H42 | 124.8° | 126.2° |
| O19 | C18 | C20 | 114.4° | 126.5° |
| C18 | C20 | C21 | 121.6° | 120.2° |
| C18 | C20 | C25 | 118.5° | 120.1° |
| C21 | C20 | C25 | 119.9° | 119.7° |
| C20 | C21 | C22 | 118.7° | 119.9° |
| C20 | C21 | C26 | 120.7° | 120.1° |
| C20 | C25 | C24 | 120.2° | 119.8° |
| C20 | C25 | H46 | 119.9° | 120.1° |
| C22 | C21 | C26 | 120.7° | 120.1° |
| C21 | C22 | C23 | 120.8° | 120.2° |
| C21 | C22 | H43 | 119.6° | 119.9° |
| C21 | C26 | N27 | 116.6° | 109.5° |
| C21 | C26 | H48 | 107.7° | 109.4° |
| C21 | C26 | H47 | 107.7° | 109.5° |
| C22 | C23 | C24 | 120.2° | 120.2° |
| C23 | C22 | H43 | 119.6° | 119.9° |
| C22 | C23 | H44 | 119.9° | 119.9° |
| C23 | C24 | C25 | 120.2° | 120.2° |
| C23 | C24 | H45 | 119.9° | 119.9° |
| C24 | C23 | H44 | 119.9° | 119.9° |
| C25 | C24 | H45 | 119.9° | 119.9° |
| C24 | C25 | H46 | 119.9° | 120.1° |
| C26 | N27 | C28 | 114.5° | 120.0° |
| C26 | N27 | C29 | 120.2° | 120.0° |
| N27 | C26 | H48 | 107.7° | 109.4° |
| N27 | C26 | H47 | 107.7° | 109.5° |
| C28 | N27 | C29 | 125.3° | 120.0° |
| N27 | C28 | H51 | 109.5° | 109.5° |
| N27 | C28 | H49 | 109.5° | 109.5° |
| N27 | C28 | H50 | 109.5° | 109.4° |
| N27 | C29 | C30 | 117.6° | 120.0° |
| N27 | C29 | O31 | 121.9° | 120.0° |
| C30 | C29 | O31 | 120.4° | 120.0° |
| C29 | C30 | N32 | 108.8° | 109.5° |
| C29 | C30 | H53 | 109.6° | 109.5° |
| C29 | C30 | H52 | 109.6° | 109.5° |
| N32 | C30 | H53 | 109.6° | 109.5° |
| N32 | C30 | H52 | 109.6° | 109.5° |
| C30 | N32 | H1 | 109.5° | 111.0° |
| C30 | N32 | H54 | 109.5° | 110.9° |
| H38 | C8 | H37 | 109.5° | 109.5° |
| H38 | C8 | H36 | 109.5° | 109.5° |
| H37 | C8 | H36 | 109.4° | 109.5° |
| H53 | C30 | H52 | 109.5° | 109.5° |
| H48 | C26 | H47 | 109.5° | 109.5° |
| H51 | C28 | H49 | 109.5° | 109.5° |
| H51 | C28 | H50 | 109.5° | 109.4° |
| H49 | C28 | H50 | 109.4° | 109.5° |
| H1 | N32 | H54 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | O7 | 177.7° | 179.8° |
| C6 | C1 | C2 | C9 | 172.9° | 180.0° |
| C6 | C1 | C2 | C3 | 2.4° | 0.1° |
| C1 | C6 | C5 | C4 | 1.0° | 0.1° |
| C1 | C6 | C5 | H35 | 180.0° | 179.9° |
| C1 | C6 | C5 | N14 | 174.9° | 179.9° |
| C6 | C1 | O7 | C8 | 6.8° | 0.0° |
| C1 | C2 | C9 | C3 | 175.4° | 180.0° |
| C1 | C2 | C3 | C4 | 1.7° | 0.1° |
| C2 | C1 | C6 | C5 | 2.1° | 0.1° |
| C2 | C1 | O7 | C8 | 175.5° | 179.8° |
| C1 | C2 | C9 | C10 | 172.2° | 130.0° |
| C1 | C2 | C9 | O13 | 10.6° | 50.3° |
| C1 | C2 | C3 | H33 | 178.3° | 180.0° |
| C2 | C1 | C6 | H35 | 177.9° | 180.0° |
| O7 | C1 | C2 | C9 | 9.3° | 0.3° |
| O7 | C1 | C2 | C3 | 175.3° | 179.7° |
| O7 | C1 | C6 | C5 | 175.5° | 179.7° |
| C1 | O7 | C8 | H38 | 180.0° | 180.0° |
| C1 | O7 | C8 | H37 | 60.0° | 60.0° |
| C1 | O7 | C8 | H36 | 60.0° | 60.0° |
| O7 | C1 | C6 | H35 | 4.5° | 0.2° |
| C9 | C2 | C3 | C4 | 174.0° | 180.0° |
| C2 | C9 | C10 | O13 | 177.4° | 179.7° |
| C2 | C9 | C10 | N11 | 177.2° | 180.0° |
| C2 | C9 | O13 | C12 | 177.9° | 179.8° |
| C9 | C2 | C3 | H33 | 6.0° | 0.1° |
| C2 | C9 | C10 | H39 | 2.8° | 0.0° |
| C2 | C3 | C4 | H33 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C3 | C2 | C9 | C10 | 12.4° | 50.0° |
| C3 | C2 | C9 | O13 | 164.8° | 129.7° |
| C2 | C3 | C4 | H34 | 179.4° | 179.9° |
| C3 | C4 | C5 | H34 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | N14 | 175.5° | 179.9° |
| C4 | C5 | C6 | N14 | 175.9° | 179.9° |
| C4 | C5 | N14 | C15 | 11.4° | 32.1° |
| C5 | C4 | C3 | H33 | 179.4° | 180.0° |
| C4 | C5 | C6 | H35 | 179.0° | 180.0° |
| C4 | C5 | N14 | H41 | 168.6° | 148.0° |
| C6 | C5 | N14 | C15 | 172.8° | 148.1° |
| C6 | C5 | C4 | H34 | 179.8° | 179.9° |
| C6 | C5 | N14 | H41 | 7.2° | 31.8° |
| C5 | N14 | C15 | H41 | 180.0° | 179.9° |
| C5 | N14 | C15 | N16 | 3.5° | 5.5° |
| C5 | N14 | C15 | O19 | 174.7° | 174.8° |
| N14 | C5 | C4 | H34 | 4.5° | 0.1° |
| N14 | C5 | C6 | H35 | 5.1° | 0.2° |
| O7 | C8 | H38 | H37 | 120.0° | 120.0° |
| O7 | C8 | H38 | H36 | 120.0° | 119.9° |
| O7 | C8 | H37 | H36 | 120.0° | 120.0° |
| C9 | C10 | N11 | H39 | 180.0° | 180.0° |
| C9 | C10 | N11 | C12 | 0.3° | 0.1° |
| C10 | C9 | O13 | C12 | 0.0° | 0.4° |
| O13 | C9 | C10 | N11 | 0.2° | 0.2° |
| C9 | O13 | C12 | N11 | 0.3° | 0.5° |
| O13 | C9 | C10 | H39 | 179.8° | 179.8° |
| C9 | O13 | C12 | H40 | 179.7° | 180.0° |
| C10 | N11 | C12 | O13 | 0.4° | 0.3° |
| C10 | N11 | C12 | H40 | 179.6° | 179.9° |
| N11 | C12 | O13 | H40 | 180.0° | 179.5° |
| C12 | N11 | C10 | H39 | 179.7° | 179.9° |
| N14 | C15 | N16 | O19 | 178.2° | 179.7° |
| N14 | C15 | N16 | C17 | 178.3° | 179.7° |
| N14 | C15 | O19 | C18 | 178.1° | 179.8° |
| C15 | N16 | C17 | C18 | 0.6° | 0.0° |
| N16 | C15 | O19 | C18 | 0.4° | 0.0° |
| N16 | C15 | N14 | H41 | 176.5° | 174.4° |
| C15 | N16 | C17 | H42 | 179.4° | 180.0° |
| O19 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | O19 | C18 | C17 | 0.7° | 0.1° |
| C15 | O19 | C18 | C20 | 164.7° | 180.0° |
| O19 | C15 | N14 | H41 | 5.4° | 5.3° |
| N16 | C17 | C18 | H42 | 180.0° | 179.9° |
| N16 | C17 | C18 | O19 | 0.9° | 0.0° |
| N16 | C17 | C18 | C20 | 159.6° | 180.0° |
| C17 | C18 | O19 | C20 | 163.9° | 180.0° |
| C17 | C18 | C20 | C21 | 33.6° | 124.5° |
| C17 | C18 | C20 | C25 | 146.3° | 55.2° |
| O19 | C18 | C20 | C21 | 168.9° | 55.5° |
| O19 | C18 | C20 | C25 | 11.2° | 124.9° |
| O19 | C18 | C17 | H42 | 179.1° | 180.0° |
| C18 | C20 | C21 | C25 | 179.9° | 179.7° |
| C18 | C20 | C21 | C22 | 179.8° | 179.7° |
| C18 | C20 | C21 | C26 | 0.1° | 0.3° |
| C18 | C20 | C25 | C24 | 178.7° | 179.7° |
| C20 | C18 | C17 | H42 | 20.4° | 0.1° |
| C18 | C20 | C25 | H46 | 1.3° | 0.4° |
| C20 | C21 | C22 | C26 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.0° | 0.0° |
| C21 | C20 | C25 | C24 | 1.2° | 0.1° |
| C20 | C21 | C26 | N27 | 176.0° | 177.0° |
| C20 | C21 | C22 | H43 | 179.0° | 180.0° |
| C21 | C20 | C25 | H46 | 178.8° | 180.0° |
| C20 | C21 | C26 | H48 | 63.0° | 57.1° |
| C20 | C21 | C26 | H47 | 55.0° | 62.9° |
| C25 | C20 | C21 | C22 | 0.1° | 0.1° |
| C25 | C20 | C21 | C26 | 180.0° | 180.0° |
| C20 | C25 | C24 | C23 | 1.3° | 0.0° |
| C20 | C25 | C24 | H46 | 180.0° | 179.9° |
| C20 | C25 | C24 | H45 | 178.7° | 180.0° |
| C21 | C22 | C23 | H43 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.9° | 0.0° |
| C22 | C21 | C26 | N27 | 4.0° | 3.0° |
| C21 | C22 | C23 | H44 | 179.1° | 179.9° |
| C22 | C21 | C26 | H48 | 117.1° | 122.9° |
| C22 | C21 | C26 | H47 | 125.0° | 117.0° |
| C26 | C21 | C22 | C23 | 179.0° | 180.0° |
| C21 | C26 | N27 | H48 | 121.0° | 119.9° |
| C21 | C26 | N27 | H47 | 121.0° | 120.0° |
| C21 | C26 | N27 | C28 | 103.8° | 87.5° |
| C21 | C26 | N27 | C29 | 78.2° | 92.5° |
| C26 | C21 | C22 | H43 | 1.1° | 0.0° |
| C21 | C26 | H48 | H47 | 116.8° | 120.0° |
| C22 | C23 | C24 | H44 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H45 | 179.8° | 180.0° |
| C23 | C24 | C25 | H45 | 180.0° | 180.0° |
| C24 | C23 | C22 | H43 | 179.1° | 180.0° |
| C23 | C24 | C25 | H46 | 178.7° | 179.9° |
| C25 | C24 | C23 | H44 | 179.8° | 180.0° |
| C26 | N27 | C28 | C29 | 177.8° | 180.0° |
| C26 | N27 | C29 | C30 | 177.7° | 174.8° |
| C26 | N27 | C29 | O31 | 4.2° | 5.1° |
| N27 | C26 | H48 | H47 | 116.8° | 120.1° |
| C26 | N27 | C28 | H51 | 180.0° | 89.9° |
| C26 | N27 | C28 | H49 | 60.0° | 150.0° |
| C26 | N27 | C28 | H50 | 60.0° | 30.0° |
| C28 | N27 | C29 | C30 | 0.0° | 5.2° |
| C28 | N27 | C29 | O31 | 178.0° | 174.9° |
| C28 | N27 | C26 | H48 | 17.2° | 32.4° |
| C28 | N27 | C26 | H47 | 135.2° | 152.5° |
| N27 | C28 | H51 | H49 | 120.0° | 120.1° |
| N27 | C28 | H51 | H50 | 120.0° | 119.9° |
| N27 | C28 | H49 | H50 | 120.0° | 120.0° |
| N27 | C29 | C30 | O31 | 178.1° | 180.0° |
| N27 | C29 | C30 | N32 | 177.6° | 180.0° |
| N27 | C29 | C30 | H53 | 57.7° | 60.0° |
| N27 | C29 | C30 | H52 | 62.6° | 60.0° |
| C29 | N27 | C26 | H48 | 160.7° | 147.6° |
| C29 | N27 | C26 | H47 | 42.8° | 27.5° |
| C29 | N27 | C28 | H51 | 2.2° | 90.1° |
| C29 | N27 | C28 | H49 | 122.2° | 30.0° |
| C29 | N27 | C28 | H50 | 117.9° | 150.0° |
| C29 | C30 | N32 | H53 | 119.9° | 120.0° |
| C29 | C30 | N32 | H52 | 119.9° | 120.0° |
| C29 | C30 | H53 | H52 | 120.3° | 120.0° |
| C29 | C30 | N32 | H1 | 180.0° | 56.0° |
| C29 | C30 | N32 | H54 | 60.0° | 180.0° |
| O31 | C29 | C30 | N32 | 0.5° | 0.0° |
| O31 | C29 | C30 | H53 | 120.4° | 120.0° |
| O31 | C29 | C30 | H52 | 119.4° | 120.0° |
| N32 | C30 | H53 | H52 | 120.3° | 120.0° |
| C30 | N32 | H1 | H54 | 120.0° | 123.9° |
| H33 | C3 | C4 | H34 | 0.6° | 0.0° |
| H38 | C8 | H37 | H36 | 120.0° | 120.0° |
| H43 | C22 | C23 | H44 | 1.0° | 0.0° |
| H45 | C24 | C23 | H44 | 0.2° | 0.1° |
| H45 | C24 | C25 | H46 | 1.3° | 0.0° |
| H53 | C30 | N32 | H1 | 60.1° | 63.9° |
| H53 | C30 | N32 | H54 | 179.9° | 60.0° |
| H52 | C30 | N32 | H1 | 60.1° | 176.0° |
| H52 | C30 | N32 | H54 | 59.9° | 60.0° |
| H51 | C28 | H49 | H50 | 120.0° | 120.0° |
