PUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.41Å | |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| CL | C17 | sing | 1.74Å | 1.74Å | |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C15 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | N | sing | 1.40Å | 1.41Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N | C1 | sing | 1.35Å | 1.36Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C7 | 117.6° | 122.8° |
| N2 | C8 | C9 | 124.2° | 120.2° |
| N2 | C8 | H4 | 117.9° | 119.9° |
| N2 | C7 | C6 | 124.8° | 121.6° |
| N2 | C7 | H3 | 117.5° | 119.2° |
| C8 | C9 | C10 | 123.4° | 122.0° |
| C8 | C9 | C14 | 117.6° | 118.7° |
| C9 | C8 | H4 | 117.9° | 119.9° |
| C7 | C6 | C14 | 117.6° | 118.5° |
| C7 | C6 | N1 | 124.0° | 120.8° |
| C6 | C7 | H3 | 117.6° | 119.2° |
| C10 | C9 | C14 | 119.0° | 119.3° |
| C9 | C10 | C11 | 120.6° | 119.5° |
| C9 | C10 | H5 | 119.7° | 120.2° |
| C9 | C14 | C6 | 118.1° | 118.2° |
| C9 | C14 | C13 | 118.2° | 119.6° |
| C10 | C11 | C12 | 120.6° | 121.0° |
| C11 | C10 | H5 | 119.7° | 120.3° |
| C10 | C11 | H18 | 119.7° | 119.4° |
| C14 | C6 | N1 | 118.4° | 120.7° |
| C6 | C14 | C13 | 123.7° | 122.2° |
| C6 | N1 | C5 | 128.0° | 120.0° |
| C6 | N1 | H1 | 115.9° | 120.0° |
| C14 | C13 | C12 | 120.9° | 119.5° |
| C14 | C13 | H6 | 119.6° | 120.2° |
| N1 | C5 | O1 | 123.3° | 120.0° |
| N1 | C5 | C4 | 114.4° | 120.0° |
| C5 | N1 | H1 | 116.0° | 120.0° |
| C11 | C12 | C13 | 120.7° | 121.0° |
| C11 | C12 | H17 | 119.7° | 119.4° |
| C12 | C11 | H18 | 119.7° | 119.5° |
| CL | C17 | C16 | 118.8° | 119.9° |
| CL | C17 | C18 | 119.4° | 120.0° |
| O1 | C5 | C4 | 122.3° | 120.0° |
| C5 | C4 | C15 | 106.8° | 109.3° |
| C5 | C4 | C3 | 109.4° | 109.3° |
| C5 | C4 | H2 | 109.2° | 109.2° |
| C12 | C13 | H6 | 119.5° | 120.3° |
| C13 | C12 | H17 | 119.6° | 119.5° |
| C17 | C16 | C15 | 119.4° | 120.3° |
| C16 | C17 | C18 | 121.8° | 120.1° |
| C17 | C16 | H7 | 120.3° | 119.9° |
| C16 | C15 | C4 | 121.2° | 118.9° |
| C16 | C15 | C20 | 119.1° | 119.6° |
| C15 | C16 | H7 | 120.3° | 119.8° |
| C17 | C18 | C19 | 119.3° | 119.9° |
| C17 | C18 | H8 | 120.3° | 120.1° |
| C15 | C4 | C3 | 113.1° | 110.5° |
| C4 | C15 | C20 | 119.7° | 121.5° |
| C15 | C4 | H2 | 109.3° | 109.3° |
| C4 | C3 | C2 | 113.1° | 108.9° |
| C3 | C4 | H2 | 108.9° | 109.3° |
| C4 | C3 | H13 | 108.5° | 109.6° |
| C4 | C3 | H14 | 108.5° | 109.6° |
| C15 | C20 | C19 | 120.7° | 120.1° |
| C15 | C20 | N | 117.2° | 120.8° |
| C18 | C19 | C20 | 119.6° | 120.0° |
| C19 | C18 | H8 | 120.4° | 120.0° |
| C18 | C19 | H9 | 120.2° | 120.0° |
| C19 | C20 | N | 122.0° | 119.1° |
| C20 | C19 | H9 | 120.2° | 119.9° |
| C20 | N | C1 | 125.7° | 120.6° |
| C20 | N | C2 | 112.9° | 118.9° |
| C | C1 | N | 118.3° | 120.0° |
| C | C1 | O | 121.4° | 120.0° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C3 | C2 | N | 111.8° | 107.7° |
| C2 | C3 | H13 | 108.6° | 109.6° |
| C2 | C3 | H14 | 108.6° | 109.6° |
| C3 | C2 | H15 | 108.9° | 109.8° |
| C3 | C2 | H16 | 108.9° | 109.8° |
| C1 | N | C2 | 121.4° | 120.5° |
| N | C1 | O | 120.2° | 120.0° |
| N | C2 | H15 | 108.9° | 109.8° |
| N | C2 | H16 | 108.9° | 109.8° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.6° |
| H15 | C2 | H16 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | N2 | C7 | C6 | 0.7° | 0.6° |
| N2 | C8 | C9 | C10 | 179.4° | 180.0° |
| N2 | C8 | C9 | C14 | 0.1° | 0.5° |
| C8 | N2 | C7 | H3 | 179.3° | 179.5° |
| C7 | N2 | C8 | C9 | 0.4° | 0.8° |
| N2 | C7 | C6 | H3 | 180.0° | 179.9° |
| N2 | C7 | C6 | C14 | 0.4° | 0.1° |
| N2 | C7 | C6 | N1 | 179.5° | 179.7° |
| C7 | N2 | C8 | H4 | 179.7° | 179.2° |
| C8 | C9 | C10 | C14 | 179.5° | 179.5° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C14 | C6 | 0.3° | 0.0° |
| C8 | C9 | C14 | C13 | 179.8° | 180.0° |
| C8 | C9 | C10 | H5 | 0.3° | 0.0° |
| C7 | C6 | C14 | C9 | 0.1° | 0.2° |
| C7 | C6 | C14 | N1 | 179.1° | 179.8° |
| C7 | C6 | C14 | C13 | 179.5° | 179.8° |
| C7 | C6 | N1 | C5 | 92.3° | 11.3° |
| C7 | C6 | N1 | H1 | 87.7° | 168.4° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C14 | C6 | 179.2° | 179.5° |
| C10 | C9 | C14 | C13 | 0.2° | 0.5° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| C10 | C9 | C8 | H4 | 0.6° | 0.0° |
| C9 | C10 | C11 | H18 | 179.3° | 179.9° |
| C14 | C9 | C10 | C11 | 0.7° | 0.5° |
| C9 | C14 | C6 | C13 | 179.4° | 180.0° |
| C9 | C14 | C6 | N1 | 179.1° | 180.0° |
| C9 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C9 | C8 | H4 | 179.9° | 179.5° |
| C14 | C9 | C10 | H5 | 179.3° | 179.5° |
| C9 | C14 | C13 | H6 | 179.7° | 179.5° |
| C10 | C11 | C12 | H18 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.4° |
| C10 | C11 | C12 | H17 | 179.8° | 179.5° |
| C14 | C6 | N1 | C5 | 86.8° | 168.9° |
| C6 | C14 | C13 | C12 | 179.7° | 180.0° |
| C14 | C6 | N1 | H1 | 93.2° | 11.4° |
| C14 | C6 | C7 | H3 | 179.6° | 180.0° |
| C6 | C14 | C13 | H6 | 0.3° | 0.4° |
| N1 | C6 | C14 | C13 | 0.4° | 0.0° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| C6 | N1 | C5 | O1 | 3.6° | 4.6° |
| C6 | N1 | C5 | C4 | 174.8° | 175.3° |
| N1 | C6 | C7 | H3 | 0.5° | 0.2° |
| C14 | C13 | C12 | C11 | 0.3° | 0.4° |
| C14 | C13 | C12 | H6 | 180.0° | 179.5° |
| C14 | C13 | C12 | H17 | 179.7° | 179.4° |
| N1 | C5 | O1 | C4 | 178.3° | 180.0° |
| N1 | C5 | C4 | C15 | 151.9° | 81.7° |
| N1 | C5 | C4 | C3 | 85.4° | 157.3° |
| N1 | C5 | C4 | H2 | 33.7° | 37.8° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C12 | C11 | C10 | H5 | 179.3° | 180.0° |
| C11 | C12 | C13 | H6 | 179.7° | 180.0° |
| CL | C17 | C16 | C18 | 178.9° | 179.9° |
| CL | C17 | C16 | C15 | 178.2° | 180.0° |
| CL | C17 | C18 | C19 | 179.3° | 180.0° |
| CL | C17 | C16 | H7 | 1.8° | 0.1° |
| CL | C17 | C18 | H8 | 0.6° | 0.1° |
| O1 | C5 | C4 | C15 | 29.7° | 98.4° |
| O1 | C5 | C4 | C3 | 93.1° | 22.7° |
| O1 | C5 | N1 | H1 | 176.4° | 175.1° |
| O1 | C5 | C4 | H2 | 147.9° | 142.1° |
| C5 | C4 | C15 | C16 | 93.6° | 39.1° |
| C5 | C4 | C15 | C3 | 120.5° | 120.2° |
| C5 | C4 | C15 | H2 | 118.0° | 119.4° |
| C5 | C4 | C3 | H2 | 119.3° | 119.4° |
| C5 | C4 | C15 | C20 | 84.1° | 140.9° |
| C5 | C4 | C3 | C2 | 107.3° | 171.7° |
| C4 | C5 | N1 | H1 | 5.2° | 5.0° |
| C5 | C4 | C3 | H13 | 13.3° | 51.8° |
| C5 | C4 | C3 | H14 | 132.2° | 68.5° |
| C13 | C12 | C11 | H18 | 179.8° | 179.5° |
| C17 | C16 | C15 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | C4 | 174.3° | 179.8° |
| C17 | C16 | C15 | C20 | 3.4° | 0.2° |
| C16 | C17 | C18 | C19 | 1.8° | 0.1° |
| C16 | C17 | C18 | H8 | 178.3° | 180.0° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C16 | C15 | C4 | C20 | 177.6° | 180.0° |
| C16 | C15 | C4 | C3 | 145.9° | 159.3° |
| C16 | C15 | C20 | C19 | 3.6° | 0.3° |
| C16 | C15 | C20 | N | 171.2° | 179.6° |
| C16 | C15 | C4 | H2 | 24.4° | 80.4° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.5° | 0.1° |
| C18 | C17 | C16 | H7 | 179.3° | 180.0° |
| C17 | C18 | C19 | H9 | 178.5° | 179.9° |
| C15 | C4 | C3 | H2 | 121.8° | 120.3° |
| C4 | C15 | C20 | C19 | 174.0° | 179.8° |
| C4 | C15 | C20 | N | 11.1° | 0.4° |
| C15 | C4 | C3 | C2 | 11.7° | 51.4° |
| C4 | C15 | C16 | H7 | 5.7° | 0.1° |
| C15 | C4 | C3 | H13 | 132.2° | 68.4° |
| C15 | C4 | C3 | H14 | 108.9° | 171.2° |
| C3 | C4 | C15 | C20 | 36.4° | 20.7° |
| C4 | C3 | C2 | H13 | 120.6° | 119.9° |
| C4 | C3 | C2 | H14 | 120.5° | 119.8° |
| C4 | C3 | C2 | N | 33.9° | 63.2° |
| C4 | C3 | H13 | H14 | 118.3° | 120.3° |
| C4 | C3 | C2 | H15 | 154.2° | 56.3° |
| C4 | C3 | C2 | H16 | 86.5° | 177.2° |
| C15 | C20 | C19 | C18 | 1.2° | 0.2° |
| C15 | C20 | C19 | N | 174.6° | 179.8° |
| C15 | C20 | N | C1 | 138.7° | 166.5° |
| C15 | C20 | N | C2 | 38.9° | 13.4° |
| C20 | C15 | C4 | H2 | 157.9° | 99.6° |
| C20 | C15 | C16 | H7 | 176.6° | 179.9° |
| C15 | C20 | C19 | H9 | 178.8° | 179.8° |
| C18 | C19 | C20 | H9 | 180.0° | 179.9° |
| C18 | C19 | C20 | N | 173.4° | 179.6° |
| C19 | C20 | N | C1 | 46.5° | 13.3° |
| C19 | C20 | N | C2 | 135.9° | 166.7° |
| C20 | C19 | C18 | H8 | 178.5° | 180.0° |
| C20 | N | C1 | C | 36.1° | 176.6° |
| C20 | N | C2 | C3 | 62.0° | 44.6° |
| C20 | N | C1 | C2 | 177.4° | 179.9° |
| C20 | N | C1 | O | 147.3° | 3.5° |
| N | C20 | C19 | H9 | 6.6° | 0.3° |
| C20 | N | C2 | H15 | 177.7° | 74.9° |
| C20 | N | C2 | H16 | 58.3° | 164.2° |
| C | C1 | N | O | 176.6° | 180.0° |
| C | C1 | N | C2 | 141.3° | 3.4° |
| C1 | C | H10 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C3 | C2 | N | C1 | 115.7° | 135.3° |
| C3 | C2 | N | H15 | 120.3° | 119.5° |
| C3 | C2 | N | H16 | 120.3° | 119.6° |
| C2 | C3 | C4 | H2 | 133.4° | 68.9° |
| C2 | C3 | H13 | H14 | 118.3° | 120.3° |
| C3 | C2 | H15 | H16 | 118.9° | 120.9° |
| N | C1 | C | H10 | 176.5° | 5.7° |
| N | C1 | C | H11 | 63.4° | 125.7° |
| N | C1 | C | H12 | 56.6° | 114.2° |
| C1 | N | C2 | H15 | 4.7° | 105.2° |
| C1 | N | C2 | H16 | 124.0° | 15.7° |
| C2 | N | C1 | O | 35.3° | 176.6° |
| N | C2 | C3 | H13 | 86.7° | 56.6° |
| N | C2 | C3 | H14 | 154.4° | 177.0° |
| N | C2 | H15 | H16 | 118.9° | 120.9° |
| O | C1 | C | H10 | 0.0° | 174.2° |
| O | C1 | C | H11 | 120.0° | 54.3° |
| O | C1 | C | H12 | 120.0° | 65.8° |
| H2 | C4 | C3 | H13 | 106.0° | 171.2° |
| H2 | C4 | C3 | H14 | 12.9° | 50.9° |
| H5 | C10 | C11 | H18 | 0.7° | 0.1° |
| H6 | C13 | C12 | H17 | 0.3° | 0.1° |
| H8 | C18 | C19 | H9 | 1.5° | 0.0° |
| H10 | C | H11 | H12 | 119.9° | 120.0° |
| H13 | C3 | C2 | H15 | 33.7° | 176.2° |
| H13 | C3 | C2 | H16 | 153.0° | 63.0° |
| H14 | C3 | C2 | H15 | 85.3° | 63.5° |
| H14 | C3 | C2 | H16 | 34.0° | 57.4° |
| H17 | C12 | C11 | H18 | 0.2° | 0.7° |
