VSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C14 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C21 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| N3 | C12 | sing | 1.46Å | 1.46Å | |
| N3 | C11 | sing | 1.35Å | 1.33Å | |
| C10 | N2 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| N1 | H24 | sing | 0.97Å | 1.00Å | |
| N2 | H25 | sing | 1.01Å | 1.00Å | |
| N2 | H26 | sing | 1.01Å | 1.00Å | |
| N3 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C15 | C16 | 119.2° | 120.0° |
| C22 | C15 | C14 | 121.7° | 120.0° |
| C15 | C22 | H15 | 109.5° | 109.5° |
| C15 | C22 | H16 | 109.5° | 109.5° |
| C15 | C22 | H17 | 109.5° | 109.5° |
| C16 | C15 | C14 | 119.0° | 120.0° |
| C15 | C16 | C17 | 121.9° | 120.0° |
| C15 | C16 | H7 | 119.0° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | C19 | 119.9° | 120.0° |
| C16 | C17 | C21 | 121.0° | 120.0° |
| C16 | C17 | C18 | 118.1° | 120.0° |
| C17 | C16 | H7 | 119.1° | 120.0° |
| C14 | C13 | C12 | 107.0° | 109.5° |
| C13 | C14 | C19 | 120.3° | 120.0° |
| C14 | C13 | H5 | 110.1° | 109.5° |
| C14 | C13 | H6 | 110.1° | 109.5° |
| C13 | C12 | N3 | 113.1° | 109.5° |
| C13 | C12 | H3 | 108.5° | 109.5° |
| C13 | C12 | H4 | 108.5° | 109.5° |
| C12 | C13 | H5 | 110.1° | 109.5° |
| C12 | C13 | H6 | 110.1° | 109.5° |
| C14 | C19 | C18 | 118.9° | 120.0° |
| C14 | C19 | C20 | 122.0° | 120.0° |
| C21 | C17 | C18 | 120.9° | 120.0° |
| C17 | C21 | H12 | 109.5° | 109.5° |
| C17 | C21 | H13 | 109.5° | 109.5° |
| C17 | C21 | H14 | 109.5° | 109.4° |
| C17 | C18 | C19 | 122.1° | 120.0° |
| C17 | C18 | H8 | 118.9° | 120.0° |
| C18 | C19 | C20 | 119.2° | 120.0° |
| C19 | C18 | H8 | 118.9° | 120.0° |
| C19 | C20 | H9 | 109.5° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C19 | C20 | H11 | 109.5° | 109.5° |
| C12 | N3 | C11 | 121.6° | 120.0° |
| N3 | C12 | H3 | 108.6° | 109.5° |
| N3 | C12 | H4 | 108.6° | 109.5° |
| C12 | N3 | H28 | 119.2° | 120.1° |
| N3 | C11 | C10 | 116.1° | 120.0° |
| N3 | C11 | O1 | 123.5° | 120.0° |
| C11 | N3 | H28 | 119.2° | 119.9° |
| N2 | C10 | C11 | 106.5° | 109.5° |
| N2 | C10 | C9 | 109.7° | 109.5° |
| N2 | C10 | H2 | 110.7° | 109.5° |
| C10 | N2 | H25 | 109.5° | 111.0° |
| C10 | N2 | H26 | 109.5° | 110.9° |
| C11 | C10 | C9 | 109.6° | 109.5° |
| C10 | C11 | O1 | 120.4° | 120.0° |
| C11 | C10 | H2 | 110.2° | 109.4° |
| C10 | C9 | C8 | 114.6° | 109.5° |
| C9 | C10 | H2 | 110.1° | 109.5° |
| C10 | C9 | H22 | 108.2° | 109.5° |
| C10 | C9 | H23 | 108.2° | 109.5° |
| C1 | C6 | C5 | 121.4° | 120.5° |
| C6 | C1 | C2 | 118.8° | 119.8° |
| C6 | C1 | H1 | 120.6° | 120.1° |
| C1 | C6 | H20 | 119.3° | 119.8° |
| C6 | C5 | C4 | 121.4° | 120.7° |
| C6 | C5 | H19 | 119.3° | 119.6° |
| C5 | C6 | H20 | 119.3° | 119.7° |
| C1 | C2 | C8 | 134.1° | 134.1° |
| C1 | C2 | C3 | 118.8° | 119.9° |
| C2 | C1 | H1 | 120.6° | 120.1° |
| C5 | C4 | C3 | 117.2° | 119.8° |
| C5 | C4 | H18 | 121.4° | 120.1° |
| C4 | C5 | H19 | 119.3° | 119.7° |
| C8 | C2 | C3 | 107.0° | 106.0° |
| C2 | C8 | C9 | 126.5° | 126.4° |
| C2 | C8 | C7 | 106.1° | 107.0° |
| C2 | C3 | C4 | 122.4° | 119.3° |
| C2 | C3 | N1 | 107.7° | 107.2° |
| C9 | C8 | C7 | 127.4° | 126.5° |
| C8 | C9 | H22 | 108.2° | 109.5° |
| C8 | C9 | H23 | 108.2° | 109.4° |
| C4 | C3 | N1 | 130.0° | 133.5° |
| C3 | C4 | H18 | 121.4° | 120.1° |
| C8 | C7 | N1 | 110.4° | 110.0° |
| C8 | C7 | H21 | 124.8° | 125.0° |
| C3 | N1 | C7 | 108.8° | 109.8° |
| C3 | N1 | H24 | 125.6° | 125.1° |
| N1 | C7 | H21 | 124.8° | 125.0° |
| C7 | N1 | H24 | 125.6° | 125.1° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H11 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.4° | 109.5° |
| H12 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.4° |
| H15 | C22 | H17 | 109.4° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H22 | C9 | H23 | 109.4° | 109.5° |
| H25 | N2 | H26 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C15 | C16 | C14 | 179.4° | 179.9° |
| C22 | C15 | C16 | C17 | 179.7° | 180.0° |
| C22 | C15 | C14 | C13 | 1.1° | 0.0° |
| C22 | C15 | C14 | C19 | 179.1° | 179.7° |
| C22 | C15 | C16 | H7 | 0.3° | 0.1° |
| C15 | C22 | H15 | H16 | 120.0° | 119.9° |
| C15 | C22 | H15 | H17 | 120.0° | 120.0° |
| C15 | C22 | H16 | H17 | 120.0° | 120.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 178.3° | 180.0° |
| C16 | C15 | C14 | C19 | 0.3° | 0.2° |
| C15 | C16 | C17 | C21 | 179.4° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C22 | H15 | 90.3° | 90.1° |
| C16 | C15 | C22 | H16 | 149.7° | 150.0° |
| C16 | C15 | C22 | H17 | 29.7° | 30.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | C13 | C19 | 178.0° | 179.7° |
| C15 | C14 | C13 | C12 | 86.3° | 89.8° |
| C15 | C14 | C19 | C18 | 0.7° | 0.5° |
| C15 | C14 | C19 | C20 | 179.7° | 179.7° |
| C15 | C14 | C13 | H5 | 33.3° | 150.3° |
| C15 | C14 | C13 | H6 | 154.2° | 30.3° |
| C14 | C15 | C16 | H7 | 179.7° | 179.9° |
| C14 | C15 | C22 | H15 | 90.3° | 90.0° |
| C14 | C15 | C22 | H16 | 29.7° | 30.0° |
| C14 | C15 | C22 | H17 | 149.7° | 150.0° |
| C16 | C17 | C21 | C18 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | H8 | 179.9° | 180.0° |
| C16 | C17 | C21 | H12 | 90.1° | 89.9° |
| C16 | C17 | C21 | H13 | 150.0° | 150.0° |
| C16 | C17 | C21 | H14 | 29.9° | 30.1° |
| C14 | C13 | C12 | H5 | 119.6° | 120.0° |
| C14 | C13 | C12 | H6 | 119.6° | 120.0° |
| C13 | C14 | C19 | C18 | 178.7° | 179.8° |
| C13 | C14 | C19 | C20 | 1.8° | 0.0° |
| C14 | C13 | C12 | N3 | 177.0° | 180.0° |
| C14 | C13 | C12 | H3 | 62.4° | 59.9° |
| C14 | C13 | C12 | H4 | 56.5° | 60.0° |
| C14 | C13 | H5 | H6 | 121.2° | 120.0° |
| C12 | C13 | C14 | C19 | 91.7° | 90.0° |
| C13 | C12 | N3 | H3 | 120.5° | 120.0° |
| C13 | C12 | N3 | H4 | 120.5° | 120.0° |
| C13 | C12 | N3 | C11 | 122.2° | 180.0° |
| C13 | C12 | H3 | H4 | 118.3° | 120.0° |
| C12 | C13 | H5 | H6 | 121.2° | 120.0° |
| C13 | C12 | N3 | H28 | 57.8° | 0.0° |
| C14 | C19 | C18 | C17 | 0.5° | 0.5° |
| C14 | C19 | C18 | C20 | 179.6° | 179.7° |
| C19 | C14 | C13 | H5 | 148.7° | 30.0° |
| C19 | C14 | C13 | H6 | 27.9° | 150.0° |
| C14 | C19 | C18 | H8 | 179.5° | 179.7° |
| C14 | C19 | C20 | H9 | 89.8° | 89.9° |
| C14 | C19 | C20 | H10 | 150.2° | 150.1° |
| C14 | C19 | C20 | H11 | 30.2° | 30.0° |
| C21 | C17 | C18 | C19 | 179.8° | 179.8° |
| C21 | C17 | C16 | H7 | 0.6° | 0.1° |
| C21 | C17 | C18 | H8 | 0.2° | 0.0° |
| C17 | C21 | H12 | H13 | 120.0° | 120.1° |
| C17 | C21 | H12 | H14 | 120.0° | 119.9° |
| C17 | C21 | H13 | H14 | 120.0° | 119.9° |
| C17 | C18 | C19 | H8 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 180.0° | 179.8° |
| C18 | C17 | C16 | H7 | 179.5° | 180.0° |
| C18 | C17 | C21 | H12 | 90.0° | 90.0° |
| C18 | C17 | C21 | H13 | 29.9° | 30.0° |
| C18 | C17 | C21 | H14 | 150.0° | 150.0° |
| C18 | C19 | C20 | H9 | 89.8° | 89.8° |
| C18 | C19 | C20 | H10 | 30.2° | 30.2° |
| C18 | C19 | C20 | H11 | 150.2° | 150.3° |
| C20 | C19 | C18 | H8 | 0.1° | 0.0° |
| C19 | C20 | H9 | H10 | 120.0° | 120.0° |
| C19 | C20 | H9 | H11 | 120.0° | 120.0° |
| C19 | C20 | H10 | H11 | 120.0° | 120.1° |
| C12 | N3 | C11 | H28 | 180.0° | 180.0° |
| C12 | N3 | C11 | C10 | 175.2° | 180.0° |
| C12 | N3 | C11 | O1 | 4.6° | 0.1° |
| N3 | C12 | H3 | H4 | 118.4° | 120.0° |
| N3 | C12 | C13 | H5 | 57.4° | 60.0° |
| N3 | C12 | C13 | H6 | 63.4° | 60.0° |
| N3 | C11 | C10 | N2 | 120.2° | 160.0° |
| N3 | C11 | C10 | O1 | 179.7° | 179.9° |
| N3 | C11 | C10 | C9 | 121.2° | 80.0° |
| N3 | C11 | C10 | H2 | 0.1° | 40.1° |
| C11 | N3 | C12 | H3 | 1.7° | 60.0° |
| C11 | N3 | C12 | H4 | 117.2° | 60.0° |
| N2 | C10 | C11 | C9 | 118.6° | 120.0° |
| N2 | C10 | C11 | H2 | 120.1° | 120.0° |
| N2 | C10 | C9 | H2 | 122.1° | 120.0° |
| N2 | C10 | C11 | O1 | 60.1° | 20.0° |
| N2 | C10 | C9 | C8 | 173.3° | 65.0° |
| N2 | C10 | C9 | H22 | 65.9° | 55.0° |
| N2 | C10 | C9 | H23 | 52.5° | 175.0° |
| C10 | N2 | H25 | H26 | 120.0° | 123.9° |
| C11 | C10 | C9 | H2 | 121.3° | 120.0° |
| C11 | C10 | C9 | C8 | 56.7° | 175.0° |
| C11 | C10 | C9 | H22 | 177.5° | 65.0° |
| C11 | C10 | C9 | H23 | 64.1° | 55.1° |
| C11 | C10 | N2 | H25 | 180.0° | 60.0° |
| C11 | C10 | N2 | H26 | 60.0° | 176.0° |
| C10 | C11 | N3 | H28 | 4.8° | 0.0° |
| C9 | C10 | C11 | O1 | 58.5° | 100.0° |
| C10 | C9 | C8 | C2 | 112.2° | 85.0° |
| C10 | C9 | C8 | H22 | 120.8° | 120.1° |
| C10 | C9 | C8 | H23 | 120.8° | 119.9° |
| C10 | C9 | C8 | C7 | 69.2° | 95.0° |
| C10 | C9 | H22 | H23 | 117.6° | 120.0° |
| C9 | C10 | N2 | H25 | 61.5° | 60.0° |
| C9 | C10 | N2 | H26 | 178.5° | 64.0° |
| O1 | C11 | C10 | H2 | 179.8° | 140.0° |
| O1 | C11 | N3 | H28 | 175.5° | 180.0° |
| C1 | C6 | C5 | H20 | 180.0° | 179.4° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.7° |
| C6 | C1 | C2 | C8 | 179.7° | 179.7° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C1 | C6 | C5 | H19 | 179.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.7° | 0.6° |
| C6 | C5 | C4 | H19 | 180.0° | 179.6° |
| C6 | C5 | C4 | C3 | 0.7° | 0.4° |
| C5 | C6 | C1 | H1 | 179.3° | 179.6° |
| C6 | C5 | C4 | H18 | 179.3° | 179.7° |
| C1 | C2 | C8 | C3 | 179.4° | 180.0° |
| C1 | C2 | C8 | C9 | 0.9° | 0.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C8 | C7 | 179.7° | 180.0° |
| C1 | C2 | C3 | N1 | 179.8° | 180.0° |
| C2 | C1 | C6 | H20 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C5 | C4 | C3 | H18 | 180.0° | 179.9° |
| C5 | C4 | C3 | N1 | 179.4° | 180.0° |
| C4 | C5 | C6 | H20 | 179.9° | 179.9° |
| C2 | C8 | C9 | C7 | 178.6° | 179.9° |
| C8 | C2 | C3 | C4 | 179.8° | 180.0° |
| C8 | C2 | C3 | N1 | 0.3° | 0.0° |
| C2 | C8 | C7 | N1 | 1.1° | 0.0° |
| C8 | C2 | C1 | H1 | 0.3° | 0.0° |
| C2 | C8 | C7 | H21 | 178.9° | 180.0° |
| C2 | C8 | C9 | H22 | 8.5° | 35.0° |
| C2 | C8 | C9 | H23 | 127.0° | 155.0° |
| C3 | C2 | C8 | C9 | 179.6° | 180.0° |
| C2 | C3 | C4 | N1 | 179.9° | 180.0° |
| C3 | C2 | C8 | C7 | 0.8° | 0.0° |
| C2 | C3 | N1 | C7 | 0.4° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 180.0° |
| C2 | C3 | C4 | H18 | 179.5° | 180.0° |
| C2 | C3 | N1 | H24 | 179.6° | 180.0° |
| C9 | C8 | C7 | N1 | 179.9° | 180.0° |
| C8 | C9 | C10 | H2 | 64.6° | 55.0° |
| C9 | C8 | C7 | H21 | 0.1° | 0.1° |
| C8 | C9 | H22 | H23 | 117.7° | 120.0° |
| C4 | C3 | N1 | C7 | 179.5° | 180.0° |
| C3 | C4 | C5 | H19 | 179.3° | 180.0° |
| C4 | C3 | N1 | H24 | 0.5° | 0.0° |
| C8 | C7 | N1 | C3 | 0.9° | 0.1° |
| C8 | C7 | N1 | H21 | 180.0° | 179.9° |
| C7 | C8 | C9 | H22 | 170.0° | 144.9° |
| C7 | C8 | C9 | H23 | 51.6° | 24.9° |
| C8 | C7 | N1 | H24 | 179.1° | 180.0° |
| C3 | N1 | C7 | H24 | 180.0° | 180.0° |
| N1 | C3 | C4 | H18 | 0.6° | 0.1° |
| C3 | N1 | C7 | H21 | 179.1° | 180.0° |
| H1 | C1 | C6 | H20 | 0.7° | 0.3° |
| H2 | C10 | C9 | H22 | 56.2° | 175.0° |
| H2 | C10 | C9 | H23 | 174.6° | 64.9° |
| H2 | C10 | N2 | H25 | 60.2° | 180.0° |
| H2 | C10 | N2 | H26 | 59.8° | 56.1° |
| H3 | C12 | C13 | H5 | 178.0° | 60.1° |
| H3 | C12 | C13 | H6 | 57.2° | 180.0° |
| H3 | C12 | N3 | H28 | 178.3° | 120.0° |
| H4 | C12 | C13 | H5 | 63.1° | 180.0° |
| H4 | C12 | C13 | H6 | 176.1° | 60.0° |
| H4 | C12 | N3 | H28 | 62.8° | 120.0° |
| H9 | C20 | H10 | H11 | 120.0° | 120.0° |
| H12 | C21 | H13 | H14 | 120.0° | 120.0° |
| H15 | C22 | H16 | H17 | 119.9° | 120.1° |
| H18 | C4 | C5 | H19 | 0.7° | 0.1° |
| H19 | C5 | C6 | H20 | 0.1° | 0.3° |
| H21 | C7 | N1 | H24 | 0.9° | 0.0° |
