PV3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C19 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.74Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| 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) |
| C14 | N1 | C13 | 115.3° | 110.9° |
| N1 | C14 | C15 | 115.3° | 109.4° |
| N1 | C14 | H12 | 108.0° | 109.5° |
| N1 | C14 | H13 | 108.0° | 109.5° |
| C14 | N1 | H18 | 108.0° | 111.0° |
| N1 | C13 | C12 | 113.3° | 109.5° |
| N1 | C13 | H10 | 108.5° | 109.5° |
| N1 | C13 | H11 | 108.5° | 109.5° |
| C13 | N1 | H18 | 108.0° | 111.0° |
| C14 | C15 | C19 | 122.0° | 120.8° |
| C14 | C15 | C16 | 120.8° | 120.8° |
| C15 | C14 | H12 | 108.0° | 109.4° |
| C15 | C14 | H13 | 108.0° | 109.4° |
| C15 | C19 | C18 | 119.8° | 119.2° |
| C19 | C15 | C16 | 117.2° | 118.4° |
| C15 | C19 | H17 | 120.1° | 120.4° |
| C19 | C18 | N2 | 123.0° | 120.8° |
| C19 | C18 | H16 | 118.5° | 119.6° |
| C18 | C19 | H17 | 120.1° | 120.4° |
| C15 | C16 | C17 | 118.8° | 119.2° |
| C15 | C16 | H14 | 120.6° | 120.4° |
| C18 | N2 | C17 | 117.1° | 121.7° |
| N2 | C18 | H16 | 118.5° | 119.6° |
| C13 | C12 | C11 | 122.0° | 120.0° |
| C13 | C12 | C7 | 120.8° | 120.0° |
| C12 | C13 | H10 | 108.5° | 109.5° |
| C12 | C13 | H11 | 108.5° | 109.4° |
| C12 | C11 | C10 | 120.8° | 120.1° |
| C11 | C12 | C7 | 117.2° | 120.0° |
| C12 | C11 | H9 | 119.6° | 120.0° |
| C11 | C10 | C9 | 121.3° | 120.1° |
| C11 | C10 | H8 | 119.4° | 120.0° |
| C10 | C11 | H9 | 119.6° | 119.9° |
| C12 | C7 | O1 | 116.0° | 120.1° |
| C12 | C7 | C8 | 121.7° | 119.9° |
| C10 | C9 | C8 | 119.6° | 120.0° |
| C10 | C9 | H7 | 120.2° | 120.0° |
| C9 | C10 | H8 | 119.4° | 119.9° |
| C16 | C17 | N2 | 124.0° | 120.7° |
| C17 | C16 | H14 | 120.6° | 120.4° |
| C16 | C17 | H15 | 118.0° | 119.6° |
| N2 | C17 | H15 | 118.0° | 119.6° |
| O1 | C7 | C8 | 122.3° | 120.1° |
| C7 | O1 | C6 | 117.0° | 117.0° |
| C7 | C8 | C9 | 119.4° | 120.0° |
| C7 | C8 | H6 | 120.3° | 120.0° |
| C9 | C8 | H6 | 120.3° | 120.0° |
| C8 | C9 | H7 | 120.2° | 120.0° |
| O1 | C6 | C5 | 111.4° | 109.4° |
| O1 | C6 | H4 | 109.0° | 109.5° |
| O1 | C6 | H5 | 109.0° | 109.4° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.1° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | C20 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C6 | C5 | C20 | 119.1° | 120.0° |
| C5 | C6 | H4 | 109.0° | 109.5° |
| C5 | C6 | H5 | 109.0° | 109.5° |
| C3 | C2 | C1 | 118.4° | 120.0° |
| C3 | C2 | H1 | 120.8° | 120.0° |
| C2 | C3 | H2 | 119.8° | 119.9° |
| C5 | C20 | C1 | 119.6° | 120.0° |
| C5 | C20 | H20 | 120.2° | 120.0° |
| C2 | C1 | C20 | 121.5° | 120.0° |
| C2 | C1 | CL1 | 120.7° | 120.0° |
| C1 | C2 | H1 | 120.8° | 120.0° |
| C20 | C1 | CL1 | 117.8° | 120.0° |
| C1 | C20 | H20 | 120.2° | 120.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.4° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N1 | C13 | H18 | 120.9° | 123.9° |
| N1 | C14 | C15 | H12 | 120.8° | 120.0° |
| N1 | C14 | C15 | H13 | 120.8° | 120.0° |
| N1 | C14 | C15 | C19 | 69.8° | 90.3° |
| N1 | C14 | C15 | C16 | 111.9° | 90.0° |
| C14 | N1 | C13 | C12 | 82.5° | 180.0° |
| C14 | N1 | C13 | H10 | 38.1° | 60.0° |
| C14 | N1 | C13 | H11 | 157.0° | 60.0° |
| N1 | C14 | H12 | H13 | 117.3° | 120.1° |
| C13 | N1 | C14 | C15 | 68.7° | 180.0° |
| N1 | C13 | C12 | H10 | 120.6° | 120.1° |
| N1 | C13 | C12 | H11 | 120.6° | 120.0° |
| N1 | C13 | C12 | C11 | 55.3° | 100.0° |
| N1 | C13 | C12 | C7 | 121.8° | 79.4° |
| N1 | C13 | H10 | H11 | 118.2° | 120.1° |
| C13 | N1 | C14 | H12 | 170.4° | 60.1° |
| C13 | N1 | C14 | H13 | 52.1° | 60.0° |
| C14 | C15 | C19 | C16 | 178.3° | 179.7° |
| C14 | C15 | C19 | C18 | 179.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | H12 | H13 | 117.4° | 120.0° |
| C14 | C15 | C16 | H14 | 0.1° | 0.0° |
| C14 | C15 | C19 | H17 | 1.0° | 0.0° |
| C15 | C14 | N1 | H18 | 170.4° | 56.0° |
| C15 | C19 | C18 | H17 | 180.0° | 180.0° |
| C15 | C19 | C18 | N2 | 1.0° | 0.0° |
| C19 | C15 | C16 | C17 | 1.8° | 0.2° |
| C19 | C15 | C14 | H12 | 51.0° | 29.7° |
| C19 | C15 | C14 | H13 | 169.4° | 149.7° |
| C19 | C15 | C16 | H14 | 178.2° | 179.7° |
| C15 | C19 | C18 | H16 | 179.0° | 179.7° |
| C18 | C19 | C15 | C16 | 0.6° | 0.3° |
| C19 | C18 | N2 | H16 | 180.0° | 179.7° |
| C19 | C18 | N2 | C17 | 1.4° | 0.3° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | N2 | 1.4° | 0.0° |
| C16 | C15 | C14 | H12 | 127.2° | 150.0° |
| C16 | C15 | C14 | H13 | 8.9° | 30.0° |
| C15 | C16 | C17 | H15 | 178.6° | 180.0° |
| C16 | C15 | C19 | H17 | 179.4° | 179.8° |
| C18 | N2 | C17 | C16 | 0.2° | 0.3° |
| C18 | N2 | C17 | H15 | 179.8° | 179.7° |
| N2 | C18 | C19 | H17 | 179.0° | 180.0° |
| C13 | C12 | C11 | C7 | 177.2° | 179.3° |
| C13 | C12 | C11 | C10 | 178.3° | 180.0° |
| C13 | C12 | C7 | O1 | 0.9° | 0.4° |
| C13 | C12 | C7 | C8 | 178.2° | 179.9° |
| C13 | C12 | C11 | H9 | 1.8° | 0.7° |
| C12 | C13 | H10 | H11 | 118.3° | 119.9° |
| C12 | C13 | N1 | H18 | 156.7° | 56.1° |
| C12 | C11 | C10 | H9 | 180.0° | 179.4° |
| C12 | C11 | C10 | C9 | 1.0° | 0.3° |
| C11 | C12 | C7 | O1 | 178.2° | 179.7° |
| C11 | C12 | C7 | C8 | 1.0° | 0.6° |
| C12 | C11 | C10 | H8 | 179.0° | 179.7° |
| C11 | C12 | C13 | H10 | 175.9° | 20.1° |
| C11 | C12 | C13 | H11 | 65.2° | 140.0° |
| C10 | C11 | C12 | C7 | 1.1° | 0.6° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C11 | C10 | C9 | H7 | 179.2° | 179.9° |
| C12 | C7 | O1 | C8 | 179.1° | 179.7° |
| C12 | C7 | C8 | C9 | 0.8° | 0.3° |
| C12 | C7 | O1 | C6 | 175.8° | 179.7° |
| C12 | C7 | C8 | H6 | 179.2° | 179.7° |
| C7 | C12 | C11 | H9 | 179.0° | 180.0° |
| C7 | C12 | C13 | H10 | 1.2° | 160.6° |
| C7 | C12 | C13 | H11 | 117.6° | 40.7° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | H6 | 179.3° | 180.0° |
| C9 | C10 | C11 | H9 | 179.0° | 179.7° |
| C16 | C17 | N2 | H15 | 180.0° | 179.9° |
| N2 | C17 | C16 | H14 | 178.6° | 180.0° |
| C17 | N2 | C18 | H16 | 178.6° | 180.0° |
| O1 | C7 | C8 | C9 | 178.3° | 180.0° |
| C7 | O1 | C6 | C5 | 178.5° | 180.0° |
| C7 | O1 | C6 | H4 | 58.2° | 60.0° |
| C7 | O1 | C6 | H5 | 61.3° | 60.0° |
| O1 | C7 | C8 | H6 | 1.7° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | C7 | O1 | C6 | 3.3° | 0.0° |
| C7 | C8 | C9 | H7 | 179.3° | 180.0° |
| C8 | C9 | C10 | H8 | 179.2° | 180.0° |
| O1 | C6 | C5 | C4 | 61.7° | 90.0° |
| O1 | C6 | C5 | H4 | 120.3° | 120.0° |
| O1 | C6 | C5 | H5 | 120.3° | 120.0° |
| O1 | C6 | C5 | C20 | 120.5° | 90.3° |
| O1 | C6 | H4 | H5 | 119.1° | 120.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.2° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C20 | 0.4° | 0.3° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C4 | C3 | C2 | H1 | 178.9° | 180.0° |
| C4 | C5 | C6 | C20 | 177.8° | 179.7° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C20 | C1 | 0.3° | 0.6° |
| C5 | C4 | C3 | H2 | 179.2° | 180.0° |
| C4 | C5 | C6 | H4 | 178.0° | 150.0° |
| C4 | C5 | C6 | H5 | 58.6° | 29.9° |
| C4 | C5 | C20 | H20 | 179.7° | 180.0° |
| C6 | C5 | C20 | C1 | 178.1° | 179.7° |
| C6 | C5 | C4 | H3 | 1.8° | 0.0° |
| C5 | C6 | H4 | H5 | 119.1° | 120.0° |
| C6 | C5 | C20 | H20 | 1.9° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C20 | 1.0° | 0.3° |
| C3 | C2 | C1 | CL1 | 179.0° | 180.0° |
| C2 | C3 | C4 | H3 | 179.2° | 180.0° |
| C5 | C20 | C1 | C2 | 0.6° | 0.6° |
| C5 | C20 | C1 | H20 | 180.0° | 179.4° |
| C5 | C20 | C1 | CL1 | 179.4° | 179.7° |
| C20 | C5 | C4 | H3 | 179.6° | 179.7° |
| C20 | C5 | C6 | H4 | 0.2° | 29.7° |
| C20 | C5 | C6 | H5 | 119.2° | 149.7° |
| C2 | C1 | C20 | CL1 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 178.9° | 180.0° |
| C2 | C1 | C20 | H20 | 179.4° | 180.0° |
| C20 | C1 | C2 | H1 | 179.0° | 179.7° |
| CL1 | C1 | C2 | H1 | 1.0° | 0.1° |
| CL1 | C1 | C20 | H20 | 0.6° | 0.3° |
| H1 | C2 | C3 | H2 | 1.1° | 0.0° |
| H2 | C3 | C4 | H3 | 0.8° | 0.0° |
| H6 | C8 | C9 | H7 | 0.7° | 0.0° |
| H7 | C9 | C10 | H8 | 0.8° | 0.0° |
| H8 | C10 | C11 | H9 | 1.0° | 0.3° |
| H10 | C13 | N1 | H18 | 82.7° | 63.9° |
| H11 | C13 | N1 | H18 | 36.1° | 176.1° |
| H12 | C14 | N1 | H18 | 49.6° | 176.0° |
| H13 | C14 | N1 | H18 | 68.7° | 63.9° |
| H14 | C16 | C17 | H15 | 1.4° | 0.1° |
| H16 | C18 | C19 | H17 | 1.0° | 0.3° |
