PVU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.74Å | |
| C1 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.38Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| N2 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C20 | 117.8° | 120.1° |
| CL1 | C1 | C2 | 120.6° | 120.0° |
| C20 | C1 | C2 | 121.6° | 120.0° |
| C1 | C20 | C5 | 119.7° | 120.0° |
| C1 | C20 | H20 | 120.2° | 120.0° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C1 | C2 | H1 | 120.8° | 120.0° |
| C20 | C5 | C6 | 118.5° | 120.0° |
| C20 | C5 | C4 | 119.9° | 120.0° |
| C5 | C20 | H20 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | H1 | 120.7° | 120.1° |
| C2 | C3 | H15 | 119.7° | 120.0° |
| C6 | C5 | C4 | 121.4° | 120.0° |
| C5 | C6 | O1 | 114.2° | 109.5° |
| C5 | C6 | H16 | 108.3° | 109.5° |
| C5 | C6 | H17 | 108.3° | 109.5° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C4 | C3 | H15 | 119.7° | 119.9° |
| C6 | O1 | C7 | 115.5° | 117.0° |
| O1 | C6 | H16 | 108.3° | 109.4° |
| O1 | C6 | H17 | 108.3° | 109.4° |
| C9 | C8 | C7 | 119.6° | 119.9° |
| C8 | C9 | C10 | 120.0° | 120.1° |
| C9 | C8 | H3 | 120.2° | 120.0° |
| C8 | C9 | H4 | 120.0° | 119.9° |
| C8 | C7 | O1 | 122.0° | 120.1° |
| C8 | C7 | C12 | 121.4° | 119.9° |
| C7 | C8 | H3 | 120.2° | 120.0° |
| O1 | C7 | C12 | 116.6° | 120.1° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C10 | C9 | H4 | 120.0° | 120.0° |
| C9 | C10 | H5 | 119.7° | 119.9° |
| C7 | C12 | C11 | 117.4° | 120.0° |
| C7 | C12 | C13 | 120.5° | 120.0° |
| C17 | C18 | C19 | 118.8° | 119.2° |
| C18 | C17 | N2 | 123.4° | 120.7° |
| C18 | C17 | H12 | 118.3° | 119.6° |
| C17 | C18 | H13 | 120.6° | 120.5° |
| C18 | C19 | C15 | 119.7° | 118.4° |
| C19 | C18 | H13 | 120.6° | 120.4° |
| C18 | C19 | H14 | 120.1° | 120.8° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C11 | C10 | H5 | 119.7° | 119.9° |
| C10 | C11 | H6 | 119.5° | 120.0° |
| C17 | N2 | C16 | 116.6° | 121.8° |
| N2 | C17 | H12 | 118.3° | 119.7° |
| C19 | C15 | C16 | 117.0° | 119.2° |
| C19 | C15 | C14 | 121.7° | 120.4° |
| C15 | C19 | H14 | 120.2° | 120.8° |
| C11 | C12 | C13 | 122.1° | 120.0° |
| C12 | C11 | H6 | 119.5° | 120.0° |
| C12 | C13 | N1 | 113.5° | 109.5° |
| C12 | C13 | H7 | 108.4° | 109.5° |
| C12 | C13 | H8 | 108.5° | 109.5° |
| C13 | N1 | C14 | 116.3° | 111.0° |
| N1 | C13 | H7 | 108.4° | 109.4° |
| N1 | C13 | H8 | 108.4° | 109.4° |
| C13 | N1 | H18 | 107.7° | 111.0° |
| N2 | C16 | C15 | 124.6° | 120.8° |
| N2 | C16 | H11 | 117.7° | 119.6° |
| C16 | C15 | C14 | 121.3° | 120.4° |
| C15 | C16 | H11 | 117.7° | 119.6° |
| C15 | C14 | N1 | 113.6° | 109.5° |
| C15 | C14 | H9 | 108.4° | 109.5° |
| C15 | C14 | H10 | 108.4° | 109.5° |
| N1 | C14 | H9 | 108.4° | 109.5° |
| N1 | C14 | H10 | 108.4° | 109.5° |
| C14 | N1 | H18 | 107.7° | 111.0° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C20 | C2 | 179.4° | 179.7° |
| CL1 | C1 | C20 | C5 | 178.7° | 179.7° |
| CL1 | C1 | C2 | C3 | 178.7° | 179.8° |
| CL1 | C1 | C2 | H1 | 1.3° | 0.3° |
| CL1 | C1 | C20 | H20 | 1.3° | 0.3° |
| C1 | C20 | C5 | H20 | 180.0° | 180.0° |
| C20 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C20 | C5 | C6 | 175.9° | 180.0° |
| C1 | C20 | C5 | C4 | 0.8° | 0.0° |
| C20 | C1 | C2 | H1 | 179.3° | 180.0° |
| C2 | C1 | C20 | C5 | 0.7° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C1 | C2 | C3 | H15 | 179.3° | 179.9° |
| C2 | C1 | C20 | H20 | 179.3° | 180.0° |
| C20 | C5 | C6 | C4 | 175.1° | 180.0° |
| C20 | C5 | C4 | C3 | 0.8° | 0.1° |
| C20 | C5 | C6 | O1 | 118.4° | 90.0° |
| C20 | C5 | C4 | H2 | 179.2° | 180.0° |
| C20 | C5 | C6 | H16 | 120.8° | 30.0° |
| C20 | C5 | C6 | H17 | 2.3° | 150.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C4 | H15 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 175.8° | 180.0° |
| C5 | C6 | O1 | H16 | 120.7° | 120.0° |
| C5 | C6 | O1 | H17 | 120.7° | 120.0° |
| C5 | C6 | O1 | C7 | 175.8° | 180.0° |
| C6 | C5 | C4 | H2 | 4.2° | 0.0° |
| C5 | C6 | H16 | H17 | 117.8° | 120.1° |
| C6 | C5 | C20 | H20 | 4.1° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 66.5° | 90.0° |
| C5 | C4 | C3 | H15 | 179.2° | 180.0° |
| C4 | C5 | C6 | H16 | 54.2° | 150.0° |
| C4 | C5 | C6 | H17 | 172.8° | 30.0° |
| C4 | C5 | C20 | H20 | 179.2° | 180.0° |
| C4 | C3 | C2 | H1 | 179.3° | 180.0° |
| C6 | O1 | C7 | C8 | 3.5° | 0.1° |
| C6 | O1 | C7 | C12 | 176.0° | 180.0° |
| O1 | C6 | H16 | H17 | 117.8° | 119.9° |
| C9 | C8 | C7 | H3 | 180.0° | 179.8° |
| C9 | C8 | C7 | O1 | 179.6° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.1° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| C8 | C7 | O1 | C12 | 179.5° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C12 | C11 | 0.2° | 0.1° |
| C8 | C7 | C12 | C13 | 178.6° | 180.0° |
| C7 | C8 | C9 | H4 | 179.9° | 179.9° |
| O1 | C7 | C12 | C11 | 179.3° | 180.0° |
| O1 | C7 | C12 | C13 | 0.9° | 0.0° |
| O1 | C7 | C8 | H3 | 0.4° | 0.2° |
| C7 | O1 | C6 | H16 | 63.5° | 60.0° |
| C7 | O1 | C6 | H17 | 55.2° | 60.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C9 | C8 | H3 | 179.9° | 179.8° |
| C9 | C10 | C11 | H6 | 179.6° | 180.0° |
| C7 | C12 | C11 | C10 | 0.4° | 0.1° |
| C7 | C12 | C11 | C13 | 178.4° | 179.9° |
| C7 | C12 | C13 | N1 | 121.4° | 79.9° |
| C12 | C7 | C8 | H3 | 179.9° | 179.7° |
| C7 | C12 | C11 | H6 | 179.6° | 180.0° |
| C7 | C12 | C13 | H7 | 118.0° | 160.1° |
| C7 | C12 | C13 | H8 | 0.8° | 40.1° |
| C17 | C18 | C19 | H13 | 180.0° | 179.2° |
| C18 | C17 | N2 | H12 | 180.0° | 179.5° |
| C17 | C18 | C19 | C15 | 1.0° | 0.5° |
| C18 | C17 | N2 | C16 | 1.9° | 0.5° |
| C17 | C18 | C19 | H14 | 179.0° | 179.5° |
| C19 | C18 | C17 | N2 | 0.9° | 0.8° |
| C18 | C19 | C15 | H14 | 180.0° | 180.0° |
| C18 | C19 | C15 | C16 | 1.6° | 0.0° |
| C18 | C19 | C15 | C14 | 178.2° | 179.7° |
| C19 | C18 | C17 | H12 | 179.2° | 179.7° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 178.8° | 180.0° |
| C11 | C10 | C9 | H4 | 179.9° | 179.9° |
| C17 | N2 | C16 | C15 | 1.2° | 0.0° |
| C17 | N2 | C16 | H11 | 178.7° | 180.0° |
| N2 | C17 | C18 | H13 | 179.1° | 180.0° |
| C19 | C15 | C16 | N2 | 0.5° | 0.2° |
| C19 | C15 | C16 | C14 | 179.8° | 179.7° |
| C19 | C15 | C14 | N1 | 107.0° | 90.3° |
| C19 | C15 | C14 | H9 | 13.7° | 29.7° |
| C19 | C15 | C14 | H10 | 132.4° | 149.7° |
| C19 | C15 | C16 | H11 | 179.5° | 179.8° |
| C15 | C19 | C18 | H13 | 179.0° | 179.7° |
| C11 | C12 | C13 | N1 | 56.9° | 100.0° |
| C12 | C11 | C10 | H5 | 179.7° | 180.0° |
| C11 | C12 | C13 | H7 | 63.7° | 20.0° |
| C11 | C12 | C13 | H8 | 177.5° | 140.0° |
| C12 | C13 | N1 | H7 | 120.6° | 120.0° |
| C12 | C13 | N1 | H8 | 120.6° | 120.0° |
| C12 | C13 | N1 | C14 | 87.7° | 180.0° |
| C13 | C12 | C11 | H6 | 1.2° | 0.0° |
| C12 | C13 | H7 | H8 | 118.2° | 120.1° |
| C12 | C13 | N1 | H18 | 33.2° | 56.0° |
| C13 | N1 | C14 | C15 | 67.8° | 180.0° |
| C13 | N1 | C14 | H18 | 121.0° | 124.0° |
| N1 | C13 | H7 | H8 | 118.1° | 119.9° |
| C13 | N1 | C14 | H9 | 52.9° | 60.0° |
| C13 | N1 | C14 | H10 | 171.6° | 60.0° |
| N2 | C16 | C15 | H11 | 180.0° | 180.0° |
| N2 | C16 | C15 | C14 | 179.3° | 180.0° |
| C16 | N2 | C17 | H12 | 178.1° | 180.0° |
| C16 | C15 | C14 | N1 | 72.8° | 90.0° |
| C16 | C15 | C14 | H9 | 166.5° | 150.0° |
| C16 | C15 | C14 | H10 | 47.8° | 30.0° |
| C16 | C15 | C19 | H14 | 178.4° | 180.0° |
| C15 | C14 | N1 | H9 | 120.6° | 120.1° |
| C15 | C14 | N1 | H10 | 120.6° | 120.0° |
| C15 | C14 | H9 | H10 | 118.1° | 120.0° |
| C14 | C15 | C16 | H11 | 0.7° | 0.0° |
| C14 | C15 | C19 | H14 | 1.8° | 0.3° |
| C15 | C14 | N1 | H18 | 53.2° | 56.0° |
| C14 | N1 | C13 | H7 | 151.7° | 60.0° |
| C14 | N1 | C13 | H8 | 32.9° | 60.0° |
| N1 | C14 | H9 | H10 | 118.1° | 120.0° |
| H1 | C2 | C3 | H15 | 0.7° | 0.1° |
| H2 | C4 | C3 | H15 | 0.8° | 0.1° |
| H3 | C8 | C9 | H4 | 0.1° | 0.3° |
| H4 | C9 | C10 | H5 | 0.1° | 0.0° |
| H5 | C10 | C11 | H6 | 0.3° | 0.0° |
| H7 | C13 | N1 | H18 | 87.3° | 176.0° |
| H8 | C13 | N1 | H18 | 153.8° | 64.0° |
| H9 | C14 | N1 | H18 | 173.8° | 64.0° |
| H10 | C14 | N1 | H18 | 67.4° | 176.0° |
| H12 | C17 | C18 | H13 | 0.8° | 0.5° |
| H13 | C18 | C19 | H14 | 1.0° | 0.3° |
