VKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C13 | doub | 1.22Å | 1.23Å | |
| N4 | C13 | sing | 1.35Å | 1.37Å | |
| N4 | C12 | sing | 1.36Å | 1.41Å | |
| C13 | C14 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | N5 | doub | 1.30Å | 1.33Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | N3 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N3 | C6 | sing | 1.47Å | 1.47Å | |
| N5 | C19 | sing | 1.36Å | 1.40Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.74Å | |
| N | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| N | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.38Å | 1.42Å | |
| C3 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C13 | N4 | 120.7° | 121.3° |
| O | C13 | C14 | 124.0° | 121.3° |
| C13 | N4 | C12 | 121.8° | 120.6° |
| N4 | C13 | C14 | 115.3° | 117.4° |
| C13 | N4 | H15 | 119.1° | 119.7° |
| N4 | C12 | C11 | 115.7° | 118.4° |
| N4 | C12 | N5 | 124.4° | 123.4° |
| C12 | N4 | H15 | 119.1° | 119.7° |
| C13 | C14 | C15 | 120.7° | 121.9° |
| C13 | C14 | C19 | 119.3° | 118.0° |
| C12 | C11 | C10 | 116.0° | 109.5° |
| C11 | C12 | N5 | 119.9° | 118.3° |
| C12 | C11 | H10 | 107.8° | 109.4° |
| C12 | C11 | H11 | 107.8° | 109.5° |
| C11 | C10 | C9 | 111.5° | 109.5° |
| C11 | C10 | H8 | 109.0° | 109.5° |
| C11 | C10 | H9 | 109.0° | 109.5° |
| C10 | C11 | H10 | 107.8° | 109.5° |
| C10 | C11 | H11 | 107.8° | 109.5° |
| C12 | N5 | C19 | 116.6° | 121.6° |
| C15 | C14 | C19 | 120.0° | 120.1° |
| C14 | C15 | C16 | 120.2° | 119.6° |
| C14 | C15 | H12 | 119.9° | 120.2° |
| C14 | C19 | N5 | 122.7° | 119.0° |
| C14 | C19 | C18 | 118.2° | 119.3° |
| C10 | C9 | N3 | 114.3° | 109.5° |
| C10 | C9 | H6 | 108.3° | 109.4° |
| C10 | C9 | H7 | 108.2° | 109.5° |
| C9 | C10 | H8 | 109.0° | 109.5° |
| C9 | C10 | H9 | 109.0° | 109.5° |
| C9 | N3 | C7 | 112.1° | 111.0° |
| C9 | N3 | C6 | 112.1° | 111.0° |
| N3 | C9 | H6 | 108.2° | 109.5° |
| N3 | C9 | H7 | 108.3° | 109.5° |
| C15 | C16 | C17 | 120.4° | 120.6° |
| C16 | C15 | H12 | 119.9° | 120.2° |
| C15 | C16 | H13 | 119.8° | 119.7° |
| N3 | C7 | C8 | 110.4° | 109.4° |
| C7 | N3 | C6 | 109.2° | 110.9° |
| N3 | C7 | H2 | 109.3° | 109.4° |
| N3 | C7 | H3 | 109.2° | 109.5° |
| C7 | C8 | N2 | 110.7° | 109.4° |
| C8 | C7 | H2 | 109.2° | 109.5° |
| C8 | C7 | H3 | 109.2° | 109.5° |
| C7 | C8 | H4 | 109.2° | 109.5° |
| C7 | C8 | H5 | 109.2° | 109.5° |
| N3 | C6 | C5 | 110.1° | 109.4° |
| N3 | C6 | H17 | 109.3° | 109.5° |
| N3 | C6 | H18 | 109.3° | 109.5° |
| N5 | C19 | C18 | 119.1° | 121.7° |
| C8 | N2 | C5 | 112.6° | 110.9° |
| C8 | N2 | C3 | 116.9° | 111.0° |
| N2 | C8 | H4 | 109.2° | 109.5° |
| N2 | C8 | H5 | 109.2° | 109.5° |
| C19 | C18 | C17 | 121.8° | 119.7° |
| C19 | C18 | CL | 119.3° | 120.2° |
| C16 | C17 | C18 | 119.3° | 120.8° |
| C17 | C16 | H13 | 119.8° | 119.7° |
| C16 | C17 | H14 | 120.4° | 119.6° |
| C17 | C18 | CL | 118.8° | 120.1° |
| C18 | C17 | H14 | 120.4° | 119.7° |
| C3 | N | C2 | 108.8° | 109.3° |
| N | C3 | N2 | 128.1° | 125.8° |
| N | C3 | N1 | 108.4° | 108.4° |
| N | C2 | C1 | 111.4° | 108.3° |
| N | C2 | H1 | 124.3° | 125.8° |
| C6 | C5 | N2 | 110.0° | 109.4° |
| C5 | C6 | H17 | 109.3° | 109.5° |
| C5 | C6 | H18 | 109.3° | 109.5° |
| C6 | C5 | H19 | 109.4° | 109.5° |
| C6 | C5 | H20 | 109.4° | 109.5° |
| C5 | N2 | C3 | 116.3° | 111.0° |
| N2 | C5 | H19 | 109.3° | 109.5° |
| N2 | C5 | H20 | 109.4° | 109.5° |
| N2 | C3 | N1 | 123.5° | 125.8° |
| C3 | N1 | C1 | 108.6° | 107.0° |
| C3 | N1 | C4 | 127.4° | 126.5° |
| C2 | C1 | N1 | 102.8° | 107.0° |
| C2 | C1 | C | 130.5° | 126.5° |
| C1 | C2 | H1 | 124.3° | 125.9° |
| C1 | N1 | C4 | 124.0° | 126.5° |
| N1 | C1 | C | 126.7° | 126.5° |
| N1 | C4 | H21 | 109.5° | 109.5° |
| N1 | C4 | H22 | 109.5° | 109.5° |
| N1 | C4 | H23 | 109.5° | 109.5° |
| C1 | C | H24 | 109.5° | 109.5° |
| C1 | C | H25 | 109.5° | 109.5° |
| C1 | C | H26 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.6° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H17 | C6 | H18 | 109.5° | 109.5° |
| H19 | C5 | H20 | 109.4° | 109.5° |
| H21 | C4 | H22 | 109.5° | 109.4° |
| H21 | C4 | H23 | 109.5° | 109.4° |
| H22 | C4 | H23 | 109.5° | 109.5° |
| H24 | C | H25 | 109.4° | 109.4° |
| H24 | C | H26 | 109.4° | 109.5° |
| H25 | C | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C13 | N4 | C14 | 179.6° | 179.7° |
| O | C13 | N4 | C12 | 179.9° | 179.8° |
| O | C13 | C14 | C15 | 0.3° | 0.0° |
| O | C13 | C14 | C19 | 180.0° | 180.0° |
| O | C13 | N4 | H15 | 0.1° | 0.3° |
| C13 | N4 | C12 | H15 | 180.0° | 180.0° |
| C13 | N4 | C12 | C11 | 179.5° | 180.0° |
| C13 | N4 | C12 | N5 | 0.1° | 0.2° |
| N4 | C13 | C14 | C15 | 179.9° | 179.7° |
| N4 | C13 | C14 | C19 | 0.5° | 0.2° |
| C12 | N4 | C13 | C14 | 0.3° | 0.0° |
| N4 | C12 | C11 | N5 | 179.6° | 179.8° |
| N4 | C12 | C11 | C10 | 86.8° | 179.8° |
| N4 | C12 | N5 | C19 | 0.1° | 0.2° |
| N4 | C12 | C11 | H10 | 34.1° | 60.2° |
| N4 | C12 | C11 | H11 | 152.2° | 59.8° |
| C13 | C14 | C15 | C19 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C19 | N5 | 0.3° | 0.2° |
| C13 | C14 | C19 | C18 | 179.7° | 180.0° |
| C13 | C14 | C15 | H12 | 0.2° | 0.0° |
| C14 | C13 | N4 | H15 | 179.7° | 180.0° |
| C12 | C11 | C10 | H10 | 120.9° | 120.0° |
| C12 | C11 | C10 | H11 | 121.0° | 120.0° |
| C12 | C11 | C10 | C9 | 159.0° | 180.0° |
| C11 | C12 | N5 | C19 | 179.7° | 180.0° |
| C12 | C11 | C10 | H8 | 38.8° | 60.0° |
| C12 | C11 | C10 | H9 | 80.7° | 60.0° |
| C12 | C11 | H10 | H11 | 117.0° | 120.0° |
| C11 | C12 | N4 | H15 | 0.5° | 0.0° |
| C10 | C11 | C12 | N5 | 93.5° | 0.0° |
| C11 | C10 | C9 | H8 | 120.3° | 120.0° |
| C11 | C10 | C9 | H9 | 120.3° | 120.0° |
| C11 | C10 | C9 | N3 | 168.2° | 180.0° |
| C11 | C10 | C9 | H6 | 47.5° | 60.0° |
| C11 | C10 | C9 | H7 | 71.1° | 60.0° |
| C11 | C10 | H8 | H9 | 119.1° | 120.0° |
| C10 | C11 | H10 | H11 | 117.0° | 120.0° |
| C12 | N5 | C19 | C14 | 0.1° | 0.0° |
| C12 | N5 | C19 | C18 | 180.0° | 179.8° |
| N5 | C12 | C11 | H10 | 145.5° | 120.0° |
| N5 | C12 | C11 | H11 | 27.4° | 120.0° |
| N5 | C12 | N4 | H15 | 179.9° | 179.7° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C19 | N5 | 180.0° | 179.7° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C19 | N5 | C18 | 179.9° | 179.8° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C14 | C19 | C18 | CL | 179.9° | 180.0° |
| C19 | C14 | C15 | H12 | 179.8° | 180.0° |
| C10 | C9 | N3 | H6 | 120.7° | 120.0° |
| C10 | C9 | N3 | H7 | 120.7° | 120.0° |
| C10 | C9 | N3 | C7 | 163.7° | 170.0° |
| C10 | C9 | N3 | C6 | 73.1° | 66.2° |
| C10 | C9 | H6 | H7 | 117.8° | 120.0° |
| C9 | C10 | H8 | H9 | 119.1° | 120.0° |
| C9 | C10 | C11 | H10 | 80.0° | 60.0° |
| C9 | C10 | C11 | H11 | 38.1° | 60.0° |
| C9 | N3 | C7 | C6 | 124.8° | 123.9° |
| C9 | N3 | C7 | C8 | 175.1° | 176.8° |
| C9 | N3 | C6 | C5 | 173.3° | 176.8° |
| C9 | N3 | C7 | H2 | 55.0° | 63.2° |
| C9 | N3 | C7 | H3 | 64.7° | 56.9° |
| N3 | C9 | H6 | H7 | 117.8° | 120.0° |
| N3 | C9 | C10 | H8 | 71.5° | 60.0° |
| N3 | C9 | C10 | H9 | 47.9° | 60.0° |
| C9 | N3 | C6 | H17 | 66.6° | 63.3° |
| C9 | N3 | C6 | H18 | 53.2° | 56.8° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H14 | 179.9° | 180.0° |
| N3 | C7 | C8 | H2 | 120.2° | 119.9° |
| N3 | C7 | C8 | H3 | 120.1° | 120.0° |
| N3 | C7 | C8 | N2 | 55.4° | 58.4° |
| C7 | N3 | C6 | C5 | 61.9° | 59.3° |
| N3 | C7 | H2 | H3 | 119.6° | 120.1° |
| N3 | C7 | C8 | H4 | 64.8° | 61.6° |
| N3 | C7 | C8 | H5 | 175.6° | 178.3° |
| C7 | N3 | C9 | H6 | 43.0° | 50.0° |
| C7 | N3 | C9 | H7 | 75.6° | 70.0° |
| C7 | N3 | C6 | H17 | 58.3° | 60.7° |
| C7 | N3 | C6 | H18 | 178.1° | 179.3° |
| C8 | C7 | N3 | C6 | 60.1° | 59.3° |
| C7 | C8 | N2 | H4 | 120.2° | 120.0° |
| C7 | C8 | N2 | H5 | 120.2° | 119.9° |
| C7 | C8 | N2 | C5 | 53.0° | 59.3° |
| C7 | C8 | N2 | C3 | 168.6° | 176.8° |
| C8 | C7 | H2 | H3 | 119.6° | 120.1° |
| C7 | C8 | H4 | H5 | 119.5° | 120.1° |
| N3 | C6 | C5 | H17 | 120.1° | 119.9° |
| N3 | C6 | C5 | H18 | 120.1° | 120.1° |
| N3 | C6 | C5 | N2 | 58.7° | 58.3° |
| C6 | N3 | C7 | H2 | 179.8° | 60.7° |
| C6 | N3 | C7 | H3 | 60.1° | 179.2° |
| C6 | N3 | C9 | H6 | 166.2° | 173.9° |
| C6 | N3 | C9 | H7 | 47.6° | 53.9° |
| N3 | C6 | H17 | H18 | 119.7° | 120.1° |
| N3 | C6 | C5 | H19 | 178.8° | 178.3° |
| N3 | C6 | C5 | H20 | 61.4° | 61.7° |
| N5 | C19 | C18 | C17 | 179.9° | 179.7° |
| N5 | C19 | C18 | CL | 0.0° | 0.2° |
| C8 | N2 | C3 | N | 23.2° | 0.4° |
| C8 | N2 | C5 | C6 | 54.5° | 59.3° |
| C8 | N2 | C5 | C3 | 138.7° | 123.9° |
| C8 | N2 | C3 | N1 | 156.9° | 180.0° |
| N2 | C8 | C7 | H2 | 175.6° | 61.5° |
| N2 | C8 | C7 | H3 | 64.7° | 178.3° |
| N2 | C8 | H4 | H5 | 119.5° | 120.0° |
| C8 | N2 | C5 | H19 | 174.6° | 179.3° |
| C8 | N2 | C5 | H20 | 65.6° | 60.7° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | CL | 179.9° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL | 179.9° | 180.0° |
| C17 | C16 | C15 | H12 | 179.8° | 180.0° |
| C18 | C17 | C16 | H13 | 179.9° | 180.0° |
| CL | C18 | C17 | H14 | 0.1° | 0.0° |
| N | C3 | N2 | C5 | 113.7° | 123.4° |
| N | C3 | N2 | N1 | 179.9° | 179.6° |
| C3 | N | C2 | C1 | 0.1° | 0.0° |
| N | C3 | N1 | C1 | 0.0° | 0.4° |
| N | C3 | N1 | C4 | 180.0° | 180.0° |
| C3 | N | C2 | H1 | 179.9° | 180.0° |
| C2 | N | C3 | N2 | 180.0° | 179.9° |
| C2 | N | C3 | N1 | 0.1° | 0.2° |
| N | C2 | C1 | H1 | 180.0° | 180.0° |
| N | C2 | C1 | N1 | 0.1° | 0.2° |
| N | C2 | C1 | C | 179.9° | 179.9° |
| C6 | C5 | N2 | H19 | 120.1° | 120.0° |
| C6 | C5 | N2 | H20 | 120.1° | 119.9° |
| C6 | C5 | N2 | C3 | 166.8° | 176.9° |
| C5 | C6 | H17 | H18 | 119.7° | 120.0° |
| C6 | C5 | H19 | H20 | 119.8° | 120.0° |
| C5 | N2 | C3 | N1 | 66.2° | 56.2° |
| C5 | N2 | C8 | H4 | 67.2° | 60.6° |
| C5 | N2 | C8 | H5 | 173.2° | 179.3° |
| N2 | C5 | C6 | H17 | 61.4° | 61.6° |
| N2 | C5 | C6 | H18 | 178.7° | 178.4° |
| N2 | C5 | H19 | H20 | 119.8° | 120.1° |
| N2 | C3 | N1 | C1 | 180.0° | 179.9° |
| N2 | C3 | N1 | C4 | 0.0° | 0.3° |
| C3 | N2 | C8 | H4 | 71.2° | 63.2° |
| C3 | N2 | C8 | H5 | 48.5° | 56.9° |
| C3 | N2 | C5 | H19 | 46.7° | 56.8° |
| C3 | N2 | C5 | H20 | 73.1° | 63.2° |
| C3 | N1 | C1 | C2 | 0.0° | 0.4° |
| C3 | N1 | C1 | C4 | 180.0° | 179.6° |
| C3 | N1 | C1 | C | 179.9° | 179.9° |
| C3 | N1 | C4 | H21 | 180.0° | 90.0° |
| C3 | N1 | C4 | H22 | 60.0° | 150.0° |
| C3 | N1 | C4 | H23 | 60.0° | 30.0° |
| C2 | C1 | N1 | C | 179.9° | 179.7° |
| C2 | C1 | N1 | C4 | 180.0° | 180.0° |
| C2 | C1 | C | H24 | 90.1° | 90.0° |
| C2 | C1 | C | H25 | 150.0° | 150.0° |
| C2 | C1 | C | H26 | 29.9° | 30.0° |
| N1 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C4 | H21 | 0.0° | 90.4° |
| C1 | N1 | C4 | H22 | 120.0° | 29.5° |
| C1 | N1 | C4 | H23 | 120.0° | 149.6° |
| N1 | C1 | C | H24 | 90.0° | 90.3° |
| N1 | C1 | C | H25 | 29.9° | 29.7° |
| N1 | C1 | C | H26 | 150.0° | 149.7° |
| C4 | N1 | C1 | C | 0.1° | 0.3° |
| N1 | C4 | H21 | H22 | 120.0° | 120.0° |
| N1 | C4 | H21 | H23 | 120.0° | 120.0° |
| N1 | C4 | H22 | H23 | 120.0° | 120.0° |
| C | C1 | C2 | H1 | 0.1° | 0.1° |
| C1 | C | H24 | H25 | 120.0° | 120.0° |
| C1 | C | H24 | H26 | 120.0° | 120.0° |
| C1 | C | H25 | H26 | 120.0° | 120.0° |
| H2 | C7 | C8 | H4 | 55.4° | 178.5° |
| H2 | C7 | C8 | H5 | 64.3° | 58.4° |
| H3 | C7 | C8 | H4 | 175.1° | 58.4° |
| H3 | C7 | C8 | H5 | 55.4° | 61.7° |
| H6 | C9 | C10 | H8 | 167.8° | 60.0° |
| H6 | C9 | C10 | H9 | 72.8° | 180.0° |
| H7 | C9 | C10 | H8 | 49.2° | 180.0° |
| H7 | C9 | C10 | H9 | 168.6° | 60.0° |
| H8 | C10 | C11 | H10 | 159.7° | 180.0° |
| H8 | C10 | C11 | H11 | 82.2° | 60.0° |
| H9 | C10 | C11 | H10 | 40.3° | 60.0° |
| H9 | C10 | C11 | H11 | 158.4° | 180.0° |
| H12 | C15 | C16 | H13 | 0.2° | 0.0° |
| H13 | C16 | C17 | H14 | 0.2° | 0.0° |
| H17 | C6 | C5 | H19 | 58.7° | 58.4° |
| H17 | C6 | C5 | H20 | 178.5° | 178.4° |
| H18 | C6 | C5 | H19 | 61.2° | 61.6° |
| H18 | C6 | C5 | H20 | 58.6° | 58.4° |
| H21 | C4 | H22 | H23 | 120.0° | 119.9° |
| H24 | C | H25 | H26 | 119.9° | 120.0° |
