WRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C18 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C9 | sing | 1.53Å | 1.57Å | |
| C1 | N1 | sing | 1.47Å | 1.53Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.46Å | 1.50Å | |
| C10 | N1 | sing | 1.47Å | 1.50Å | |
| N2 | C13 | sing | 1.40Å | 1.41Å | |
| N2 | C12 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C11 | sing | 1.47Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C5 | C4 | C3 | 121.1° | 119.7° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| C5 | C4 | H6 | 119.4° | 120.2° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C6 | C5 | H1 | 120.1° | 119.9° |
| C5 | C6 | H2 | 120.1° | 120.0° |
| C4 | C3 | C2 | 118.4° | 121.6° |
| C4 | C3 | C8 | 119.8° | 120.4° |
| C3 | C4 | H6 | 119.5° | 120.2° |
| C6 | C7 | C8 | 121.7° | 119.8° |
| C7 | C6 | H2 | 120.1° | 119.9° |
| C6 | C7 | H16 | 119.2° | 120.1° |
| C2 | C3 | C8 | 121.6° | 118.1° |
| C3 | C2 | C18 | 110.0° | 125.6° |
| C3 | C2 | H4 | 109.3° | 106.1° |
| C3 | C2 | H5 | 109.4° | 106.2° |
| C3 | C8 | C7 | 117.8° | 120.0° |
| C3 | C8 | C9 | 125.0° | 118.9° |
| C2 | C18 | C17 | 120.3° | 117.1° |
| C2 | C18 | C13 | 118.9° | 123.1° |
| C18 | C2 | H4 | 109.4° | 106.0° |
| C18 | C2 | H5 | 109.3° | 106.1° |
| C7 | C8 | C9 | 117.2° | 121.1° |
| C8 | C7 | H16 | 119.2° | 120.1° |
| C8 | C9 | C1 | 106.2° | 104.6° |
| C8 | C9 | N2 | 119.0° | 119.3° |
| C8 | C9 | H17 | 107.6° | 106.3° |
| C17 | C18 | C13 | 120.8° | 119.7° |
| C18 | C17 | C16 | 120.2° | 120.7° |
| C18 | C17 | H21 | 119.9° | 119.6° |
| C18 | C13 | N2 | 118.3° | 124.3° |
| C18 | C13 | C14 | 117.9° | 119.3° |
| C9 | C1 | N1 | 112.1° | 110.9° |
| C1 | C9 | N2 | 108.4° | 112.6° |
| C9 | C1 | H14 | 108.8° | 109.2° |
| C9 | C1 | H15 | 108.8° | 109.2° |
| C1 | C9 | H17 | 107.1° | 105.9° |
| C1 | N1 | C10 | 111.9° | 110.9° |
| C1 | N1 | C11 | 110.3° | 108.9° |
| N1 | C1 | H14 | 108.8° | 109.2° |
| N1 | C1 | H15 | 108.8° | 109.2° |
| C17 | C16 | C15 | 119.7° | 119.8° |
| C17 | C16 | H13 | 120.1° | 120.1° |
| C16 | C17 | H21 | 119.9° | 119.7° |
| C9 | N2 | C13 | 116.3° | 126.2° |
| C9 | N2 | C12 | 114.8° | 113.1° |
| N2 | C9 | H17 | 108.0° | 107.3° |
| C10 | N1 | C11 | 112.0° | 111.0° |
| N1 | C10 | H18 | 109.5° | 109.4° |
| N1 | C10 | H19 | 109.5° | 109.5° |
| N1 | C10 | H20 | 109.4° | 109.5° |
| C13 | N2 | C12 | 115.1° | 104.0° |
| N2 | C13 | C14 | 123.7° | 116.4° |
| N2 | C12 | C11 | 110.6° | 110.9° |
| N2 | C12 | H9 | 109.2° | 109.2° |
| N2 | C12 | H10 | 109.2° | 109.2° |
| C13 | C14 | C15 | 121.2° | 120.6° |
| C13 | C14 | H11 | 119.4° | 119.6° |
| N1 | C11 | C12 | 110.0° | 107.7° |
| N1 | C11 | H7 | 109.3° | 109.8° |
| N1 | C11 | H8 | 109.4° | 109.8° |
| C16 | C15 | C14 | 120.2° | 119.9° |
| C16 | C15 | H12 | 119.9° | 120.1° |
| C15 | C16 | H13 | 120.2° | 120.1° |
| C12 | C11 | H7 | 109.3° | 109.9° |
| C12 | C11 | H8 | 109.3° | 109.8° |
| C11 | C12 | H9 | 109.2° | 109.1° |
| C11 | C12 | H10 | 109.2° | 109.2° |
| C15 | C14 | H11 | 119.5° | 119.8° |
| C14 | C15 | H12 | 119.9° | 120.1° |
| H4 | C2 | H5 | 109.5° | 105.2° |
| H7 | C11 | H8 | 109.5° | 109.9° |
| H9 | C12 | H10 | 109.5° | 109.2° |
| H14 | C1 | H15 | 109.5° | 109.2° |
| H18 | C10 | H19 | 109.4° | 109.5° |
| H18 | C10 | H20 | 109.5° | 109.4° |
| H19 | C10 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.7° |
| C5 | C4 | C3 | C2 | 175.1° | 178.3° |
| C5 | C4 | C3 | C8 | 1.1° | 0.6° |
| C4 | C5 | C6 | H2 | 178.9° | 179.4° |
| C6 | C5 | C4 | C3 | 0.7° | 0.4° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | C5 | C4 | H6 | 179.3° | 179.6° |
| C5 | C6 | C7 | H16 | 179.7° | 180.0° |
| C4 | C3 | C2 | C8 | 176.2° | 178.9° |
| C4 | C3 | C2 | C18 | 120.4° | 122.6° |
| C4 | C3 | C8 | C7 | 2.4° | 1.2° |
| C4 | C3 | C8 | C9 | 175.2° | 178.4° |
| C3 | C4 | C5 | H1 | 179.3° | 179.7° |
| C4 | C3 | C2 | H4 | 119.5° | 1.5° |
| C4 | C3 | C2 | H5 | 0.4° | 113.1° |
| C6 | C7 | C8 | C3 | 2.1° | 0.8° |
| C6 | C7 | C8 | H16 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 175.7° | 178.7° |
| C7 | C6 | C5 | H1 | 178.9° | 179.3° |
| C3 | C2 | C18 | H4 | 120.1° | 124.1° |
| C3 | C2 | C18 | H5 | 120.1° | 124.3° |
| C2 | C3 | C8 | C7 | 173.7° | 177.7° |
| C2 | C3 | C8 | C9 | 8.7° | 2.8° |
| C3 | C2 | C18 | C17 | 107.0° | 136.8° |
| C3 | C2 | C18 | C13 | 70.6° | 43.2° |
| C3 | C2 | H4 | H5 | 119.8° | 112.3° |
| C2 | C3 | C4 | H6 | 4.9° | 1.7° |
| C8 | C3 | C2 | C18 | 55.7° | 58.5° |
| C3 | C8 | C7 | C9 | 177.8° | 179.5° |
| C3 | C8 | C9 | C1 | 104.2° | 174.1° |
| C3 | C8 | C9 | N2 | 18.2° | 58.9° |
| C8 | C3 | C2 | H4 | 64.3° | 177.4° |
| C8 | C3 | C2 | H5 | 175.8° | 65.8° |
| C8 | C3 | C4 | H6 | 178.9° | 179.5° |
| C3 | C8 | C7 | H16 | 177.9° | 179.1° |
| C3 | C8 | C9 | H17 | 141.3° | 62.4° |
| C2 | C18 | C17 | C13 | 177.5° | 180.0° |
| C2 | C18 | C17 | C16 | 178.1° | 179.9° |
| C2 | C18 | C13 | N2 | 3.9° | 0.4° |
| C2 | C18 | C13 | C14 | 178.0° | 179.8° |
| C18 | C2 | H4 | H5 | 119.8° | 112.2° |
| C2 | C18 | C17 | H21 | 1.9° | 0.1° |
| C7 | C8 | C9 | C1 | 73.4° | 6.4° |
| C7 | C8 | C9 | N2 | 164.1° | 120.6° |
| C8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C7 | C8 | C9 | H17 | 41.0° | 118.1° |
| C8 | C9 | C1 | N2 | 128.9° | 131.0° |
| C8 | C9 | C1 | H17 | 114.8° | 112.0° |
| C8 | C9 | C1 | N1 | 178.1° | 178.0° |
| C8 | C9 | N2 | H17 | 122.9° | 120.7° |
| C8 | C9 | N2 | C13 | 45.1° | 60.3° |
| C8 | C9 | N2 | C12 | 176.4° | 170.1° |
| C8 | C9 | C1 | H14 | 57.7° | 61.6° |
| C8 | C9 | C1 | H15 | 61.5° | 57.7° |
| C9 | C8 | C7 | H16 | 4.3° | 1.4° |
| C18 | C17 | C16 | H21 | 180.0° | 180.0° |
| C17 | C18 | C13 | N2 | 178.6° | 179.6° |
| C17 | C18 | C13 | C14 | 0.4° | 0.2° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C18 | C2 | H4 | 133.0° | 12.7° |
| C17 | C18 | C2 | H5 | 13.1° | 98.9° |
| C18 | C17 | C16 | H13 | 179.6° | 180.0° |
| C13 | C18 | C17 | C16 | 0.6° | 0.2° |
| C18 | C13 | N2 | C9 | 72.8° | 10.8° |
| C18 | C13 | N2 | C14 | 178.0° | 179.8° |
| C18 | C13 | N2 | C12 | 148.9° | 143.9° |
| C18 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C18 | C2 | H4 | 49.4° | 167.3° |
| C13 | C18 | C2 | H5 | 169.3° | 81.1° |
| C18 | C13 | C14 | H11 | 179.9° | 179.9° |
| C13 | C18 | C17 | H21 | 179.4° | 179.8° |
| C9 | C1 | N1 | H14 | 120.4° | 120.3° |
| C9 | C1 | N1 | H15 | 120.4° | 120.3° |
| C1 | C9 | N2 | H17 | 115.7° | 116.1° |
| C9 | C1 | N1 | C10 | 178.9° | 176.9° |
| C1 | C9 | N2 | C13 | 166.5° | 176.6° |
| C1 | C9 | N2 | C12 | 55.0° | 47.0° |
| C9 | C1 | N1 | C11 | 55.7° | 60.6° |
| C9 | C1 | H14 | H15 | 118.8° | 119.3° |
| N1 | C1 | C9 | N2 | 53.0° | 51.0° |
| C1 | N1 | C10 | C11 | 124.4° | 121.3° |
| C1 | N1 | C11 | C12 | 56.7° | 65.2° |
| C1 | N1 | C11 | H7 | 176.8° | 175.2° |
| C1 | N1 | C11 | H8 | 63.4° | 54.3° |
| N1 | C1 | H14 | H15 | 118.8° | 119.4° |
| N1 | C1 | C9 | H17 | 63.3° | 66.0° |
| C1 | N1 | C10 | H18 | 180.0° | 177.3° |
| C1 | N1 | C10 | H19 | 60.0° | 62.7° |
| C1 | N1 | C10 | H20 | 60.0° | 57.4° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H12 | 179.9° | 179.9° |
| C9 | N2 | C13 | C12 | 138.4° | 133.1° |
| C9 | N2 | C13 | C14 | 109.2° | 169.0° |
| C9 | N2 | C12 | C11 | 58.3° | 52.4° |
| C9 | N2 | C12 | H9 | 178.5° | 68.0° |
| C9 | N2 | C12 | H10 | 61.8° | 172.7° |
| N2 | C9 | C1 | H14 | 173.4° | 69.4° |
| N2 | C9 | C1 | H15 | 67.4° | 171.3° |
| C10 | N1 | C11 | C12 | 177.9° | 172.4° |
| C10 | N1 | C11 | H7 | 57.9° | 52.8° |
| C10 | N1 | C11 | H8 | 62.0° | 68.1° |
| C10 | N1 | C1 | H14 | 58.5° | 62.8° |
| C10 | N1 | C1 | H15 | 60.7° | 56.6° |
| N1 | C10 | H18 | H19 | 120.0° | 120.0° |
| N1 | C10 | H18 | H20 | 120.0° | 119.9° |
| N1 | C10 | H19 | H20 | 120.0° | 120.1° |
| C13 | N2 | C12 | C11 | 162.7° | 167.5° |
| N2 | C13 | C14 | C15 | 178.1° | 179.7° |
| C13 | N2 | C12 | H9 | 42.5° | 72.2° |
| C13 | N2 | C12 | H10 | 77.2° | 47.2° |
| N2 | C13 | C14 | H11 | 1.9° | 0.3° |
| C13 | N2 | C9 | H17 | 77.7° | 60.5° |
| C12 | N2 | C13 | C14 | 29.1° | 35.9° |
| N2 | C12 | C11 | N1 | 57.3° | 61.0° |
| N2 | C12 | C11 | H9 | 120.1° | 120.4° |
| N2 | C12 | C11 | H10 | 120.2° | 120.3° |
| N2 | C12 | C11 | H7 | 177.3° | 179.4° |
| N2 | C12 | C11 | H8 | 62.8° | 58.5° |
| N2 | C12 | H9 | H10 | 119.5° | 119.3° |
| C12 | N2 | C9 | H17 | 60.7° | 69.1° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| N1 | C11 | C12 | H7 | 120.1° | 119.6° |
| N1 | C11 | C12 | H8 | 120.1° | 119.5° |
| N1 | C11 | H7 | H8 | 119.8° | 120.8° |
| N1 | C11 | C12 | H9 | 177.4° | 59.4° |
| N1 | C11 | C12 | H10 | 62.9° | 178.7° |
| C11 | N1 | C1 | H14 | 176.1° | 59.7° |
| C11 | N1 | C1 | H15 | 64.7° | 179.1° |
| C11 | N1 | C10 | H18 | 55.6° | 56.0° |
| C11 | N1 | C10 | H19 | 175.6° | 176.0° |
| C11 | N1 | C10 | H20 | 64.5° | 63.9° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H21 | 179.6° | 180.0° |
| C12 | C11 | H7 | H8 | 119.7° | 120.9° |
| C11 | C12 | H9 | H10 | 119.5° | 119.3° |
| C14 | C15 | C16 | H13 | 179.9° | 179.9° |
| H1 | C5 | C6 | H2 | 1.1° | 0.6° |
| H1 | C5 | C4 | H6 | 0.7° | 0.4° |
| H2 | C6 | C7 | H16 | 0.4° | 0.1° |
| H7 | C11 | C12 | H9 | 62.5° | 60.2° |
| H7 | C11 | C12 | H10 | 57.2° | 59.1° |
| H8 | C11 | C12 | H9 | 57.3° | 178.9° |
| H8 | C11 | C12 | H10 | 177.0° | 61.8° |
| H11 | C14 | C15 | H12 | 0.0° | 0.0° |
| H12 | C15 | C16 | H13 | 0.1° | 0.1° |
| H13 | C16 | C17 | H21 | 0.4° | 0.0° |
| H14 | C1 | C9 | H17 | 57.1° | 173.6° |
| H15 | C1 | C9 | H17 | 176.3° | 54.3° |
| H18 | C10 | H19 | H20 | 120.0° | 120.0° |
