2U8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.43Å | 1.46Å | |
| C4 | C9 | trip | 1.17Å | 1.23Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C10 | O1 | sing | 1.43Å | 1.42Å | |
| C10 | C15 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | sing | 1.54Å | 1.55Å | |
| C14 | N1 | sing | 1.48Å | 1.47Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| O2 | C18 | doub | 1.22Å | 1.23Å | |
| N1 | C18 | sing | 1.35Å | 1.40Å | |
| N1 | C17 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.55Å | 1.54Å | |
| C18 | O3 | sing | 1.35Å | 1.34Å | |
| O3 | C19 | sing | 1.45Å | 1.42Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C8 | C7 | C3 | 120.1° | 119.9° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C6 | C7 | C3 | 119.6° | 120.2° |
| C7 | C6 | C5 | 119.9° | 120.3° |
| C7 | C6 | H5 | 120.1° | 119.9° |
| C7 | C3 | C1 | 120.2° | 119.8° |
| C7 | C3 | H3 | 119.9° | 120.1° |
| C6 | C5 | C2 | 120.5° | 120.2° |
| C6 | C5 | H4 | 119.8° | 119.9° |
| C5 | C6 | H5 | 120.1° | 119.9° |
| C3 | C1 | C2 | 119.5° | 119.7° |
| C3 | C1 | C4 | 119.3° | 120.2° |
| C1 | C3 | H3 | 119.9° | 120.1° |
| C5 | C2 | C1 | 120.3° | 119.8° |
| C5 | C2 | H2 | 119.9° | 120.1° |
| C2 | C5 | H4 | 119.8° | 119.9° |
| C2 | C1 | C4 | 121.2° | 120.1° |
| C1 | C2 | H2 | 119.8° | 120.1° |
| C1 | C4 | C9 | 178.2° | 179.9° |
| C4 | C9 | C10 | 177.1° | 179.9° |
| C11 | C12 | C13 | 114.5° | 108.5° |
| C12 | C11 | C10 | 113.9° | 108.2° |
| C12 | C11 | H9 | 108.4° | 109.7° |
| C12 | C11 | H10 | 108.3° | 109.7° |
| C11 | C12 | H11 | 108.2° | 109.6° |
| C11 | C12 | H12 | 108.2° | 109.7° |
| C12 | C13 | C14 | 118.8° | 111.0° |
| C13 | C12 | H11 | 108.2° | 109.6° |
| C13 | C12 | H12 | 108.2° | 109.7° |
| C12 | C13 | H13 | 107.1° | 109.2° |
| C12 | C13 | H14 | 107.1° | 109.1° |
| C9 | C10 | C11 | 112.2° | 109.1° |
| C9 | C10 | O1 | 110.1° | 109.0° |
| C9 | C10 | C15 | 106.2° | 109.0° |
| C11 | C10 | O1 | 105.0° | 109.0° |
| C11 | C10 | C15 | 111.6° | 111.7° |
| C10 | C11 | H9 | 108.4° | 109.7° |
| C10 | C11 | H10 | 108.4° | 109.8° |
| C13 | C14 | C15 | 117.3° | 110.9° |
| C13 | C14 | N1 | 121.2° | 106.4° |
| C14 | C13 | H13 | 107.1° | 109.2° |
| C14 | C13 | H14 | 107.1° | 109.2° |
| C13 | C14 | H15 | 103.2° | 111.5° |
| O1 | C10 | C15 | 111.9° | 109.0° |
| C10 | O1 | H1 | 109.5° | 114.0° |
| C10 | C15 | C14 | 119.6° | 113.7° |
| C10 | C15 | C16 | 116.0° | 112.6° |
| C10 | C15 | H16 | 104.9° | 109.6° |
| C15 | C14 | N1 | 105.7° | 103.4° |
| C14 | C15 | C16 | 104.8° | 102.2° |
| C15 | C14 | H15 | 103.2° | 112.5° |
| C14 | C15 | H16 | 105.0° | 109.5° |
| C14 | N1 | C18 | 127.9° | 125.9° |
| C14 | N1 | C17 | 110.3° | 108.2° |
| N1 | C14 | H15 | 103.9° | 111.8° |
| C15 | C16 | C17 | 106.2° | 102.0° |
| C16 | C15 | H16 | 105.1° | 108.9° |
| C15 | C16 | H17 | 110.3° | 110.9° |
| C15 | C16 | H18 | 110.3° | 110.9° |
| O2 | C18 | N1 | 124.2° | 120.0° |
| O2 | C18 | O3 | 122.3° | 120.0° |
| C18 | N1 | C17 | 121.8° | 125.8° |
| N1 | C18 | O3 | 111.5° | 120.0° |
| N1 | C17 | C16 | 107.3° | 107.3° |
| N1 | C17 | H19 | 110.0° | 109.9° |
| N1 | C17 | H20 | 110.0° | 109.8° |
| C17 | C16 | H17 | 110.3° | 111.1° |
| C17 | C16 | H18 | 110.3° | 110.7° |
| C16 | C17 | H19 | 110.0° | 110.1° |
| C16 | C17 | H20 | 110.0° | 109.7° |
| C18 | O3 | C19 | 119.3° | 117.0° |
| O3 | C19 | H21 | 109.5° | 109.4° |
| O3 | C19 | H22 | 109.5° | 109.5° |
| O3 | C19 | H23 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.7° |
| H11 | C12 | H12 | 109.5° | 109.8° |
| H13 | C13 | H14 | 109.5° | 109.1° |
| H17 | C16 | H18 | 109.5° | 111.0° |
| H19 | C17 | H20 | 109.5° | 110.0° |
| H21 | C19 | H22 | 109.4° | 109.4° |
| H21 | C19 | H23 | 109.4° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | C3 | 179.9° | 179.2° |
| C8 | C7 | C6 | C5 | 180.0° | 180.0° |
| C8 | C7 | C3 | C1 | 179.8° | 179.7° |
| C8 | C7 | C3 | H3 | 0.2° | 0.3° |
| C8 | C7 | C6 | H5 | 0.0° | 0.5° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.4° |
| C6 | C7 | C3 | C1 | 0.2° | 0.5° |
| C7 | C6 | C5 | C2 | 0.1° | 0.6° |
| C6 | C7 | C3 | H3 | 179.8° | 179.5° |
| C7 | C6 | C5 | H4 | 179.9° | 179.5° |
| C6 | C7 | C8 | H6 | 90.0° | 90.0° |
| C6 | C7 | C8 | H7 | 150.0° | 150.0° |
| C6 | C7 | C8 | H8 | 30.0° | 30.0° |
| C3 | C7 | C6 | C5 | 0.1° | 0.8° |
| C7 | C3 | C1 | H3 | 180.0° | 180.0° |
| C7 | C3 | C1 | C2 | 0.4° | 0.0° |
| C7 | C3 | C1 | C4 | 179.5° | 179.7° |
| C3 | C7 | C6 | H5 | 180.0° | 179.7° |
| C3 | C7 | C8 | H6 | 90.0° | 90.8° |
| C3 | C7 | C8 | H7 | 30.0° | 29.2° |
| C3 | C7 | C8 | H8 | 149.9° | 149.2° |
| C6 | C5 | C2 | H4 | 180.0° | 179.9° |
| C6 | C5 | C2 | C1 | 0.3° | 0.0° |
| C6 | C5 | C2 | H2 | 179.8° | 179.9° |
| C3 | C1 | C2 | C5 | 0.4° | 0.3° |
| C3 | C1 | C2 | C4 | 179.1° | 179.7° |
| C3 | C1 | C4 | C9 | 104.6° | 42.2° |
| C3 | C1 | C2 | H2 | 179.6° | 179.7° |
| C5 | C2 | C1 | H2 | 180.0° | 180.0° |
| C5 | C2 | C1 | C4 | 179.5° | 180.0° |
| C2 | C5 | C6 | H5 | 179.9° | 180.0° |
| C2 | C1 | C4 | C9 | 76.3° | 138.1° |
| C2 | C1 | C3 | H3 | 179.6° | 180.0° |
| C1 | C2 | C5 | H4 | 179.7° | 179.9° |
| C1 | C4 | C9 | C10 | 99.6° | 155.5° |
| C4 | C1 | C2 | H2 | 0.5° | 0.1° |
| C4 | C1 | C3 | H3 | 0.5° | 0.3° |
| C4 | C9 | C10 | C11 | 31.3° | 78.5° |
| C4 | C9 | C10 | O1 | 85.3° | 162.6° |
| C4 | C9 | C10 | C15 | 153.5° | 43.7° |
| C11 | C12 | C13 | H11 | 120.8° | 119.7° |
| C11 | C12 | C13 | H12 | 120.7° | 119.8° |
| C12 | C11 | C10 | C9 | 66.2° | 61.6° |
| C12 | C11 | C10 | H9 | 120.7° | 119.7° |
| C12 | C11 | C10 | H10 | 120.7° | 119.7° |
| C11 | C12 | C13 | C14 | 30.8° | 62.2° |
| C12 | C11 | C10 | O1 | 174.2° | 179.5° |
| C12 | C11 | C10 | C15 | 52.9° | 59.0° |
| C12 | C11 | H9 | H10 | 117.9° | 120.6° |
| C11 | C12 | H11 | H12 | 117.7° | 120.5° |
| C11 | C12 | C13 | H13 | 152.1° | 177.3° |
| C11 | C12 | C13 | H14 | 90.5° | 58.1° |
| C13 | C12 | C11 | C10 | 50.9° | 63.9° |
| C12 | C13 | C14 | H13 | 121.3° | 120.5° |
| C12 | C13 | C14 | H14 | 121.3° | 120.3° |
| C12 | C13 | C14 | C15 | 14.3° | 53.4° |
| C12 | C13 | C14 | N1 | 146.3° | 165.1° |
| C13 | C12 | C11 | H9 | 69.7° | 176.4° |
| C13 | C12 | C11 | H10 | 171.6° | 55.8° |
| C13 | C12 | H11 | H12 | 117.7° | 120.5° |
| C12 | C13 | H13 | H14 | 115.8° | 119.2° |
| C12 | C13 | C14 | H15 | 98.2° | 72.8° |
| C9 | C10 | C11 | O1 | 119.6° | 118.9° |
| C9 | C10 | C11 | C15 | 119.1° | 120.6° |
| C9 | C10 | O1 | C15 | 117.9° | 118.9° |
| C9 | C10 | C15 | C14 | 86.0° | 68.8° |
| C9 | C10 | C15 | C16 | 146.8° | 175.6° |
| C9 | C10 | O1 | H1 | 180.0° | 60.0° |
| C9 | C10 | C11 | H9 | 173.1° | 58.1° |
| C9 | C10 | C11 | H10 | 54.5° | 178.7° |
| C9 | C10 | C15 | H16 | 31.3° | 54.2° |
| C11 | C10 | O1 | C15 | 121.2° | 122.1° |
| C11 | C10 | C15 | C14 | 36.5° | 51.8° |
| C11 | C10 | C15 | C16 | 90.6° | 63.8° |
| C11 | C10 | O1 | H1 | 59.1° | 58.9° |
| C10 | C11 | H9 | H10 | 118.0° | 120.7° |
| C10 | C11 | C12 | H11 | 69.8° | 55.8° |
| C10 | C11 | C12 | H12 | 171.7° | 176.3° |
| C11 | C10 | C15 | H16 | 153.8° | 174.8° |
| C13 | C14 | C15 | C10 | 17.7° | 48.2° |
| C13 | C14 | C15 | N1 | 138.6° | 113.6° |
| C13 | C14 | C15 | H15 | 112.6° | 125.6° |
| C13 | C14 | N1 | H15 | 115.1° | 122.0° |
| C13 | C14 | C15 | C16 | 114.5° | 73.4° |
| C13 | C14 | N1 | C18 | 65.9° | 90.5° |
| C13 | C14 | N1 | C17 | 114.9° | 89.8° |
| C14 | C13 | C12 | H11 | 90.0° | 57.4° |
| C14 | C13 | C12 | H12 | 151.5° | 178.0° |
| C14 | C13 | H13 | H14 | 115.8° | 119.2° |
| C13 | C14 | C15 | H16 | 135.0° | 171.3° |
| O1 | C10 | C15 | C14 | 153.8° | 172.3° |
| O1 | C10 | C15 | C16 | 26.7° | 56.7° |
| O1 | C10 | C11 | H9 | 53.6° | 60.9° |
| O1 | C10 | C11 | H10 | 65.1° | 59.8° |
| O1 | C10 | C15 | H16 | 88.9° | 64.7° |
| C10 | C15 | C14 | C16 | 132.2° | 121.7° |
| C10 | C15 | C14 | H16 | 117.3° | 123.0° |
| C10 | C15 | C14 | N1 | 156.4° | 161.9° |
| C10 | C15 | C16 | H16 | 115.4° | 121.8° |
| C10 | C15 | C16 | C17 | 152.2° | 160.0° |
| C15 | C10 | O1 | H1 | 62.1° | 179.0° |
| C15 | C10 | C11 | H9 | 67.8° | 178.6° |
| C15 | C10 | C11 | H10 | 173.5° | 60.7° |
| C10 | C15 | C14 | H15 | 94.8° | 77.4° |
| C10 | C15 | C16 | H17 | 32.8° | 41.6° |
| C10 | C15 | C16 | H18 | 88.3° | 82.1° |
| C15 | C14 | N1 | H15 | 108.3° | 121.2° |
| C14 | C15 | C16 | H16 | 110.4° | 115.8° |
| C15 | C14 | N1 | C18 | 157.5° | 152.7° |
| C15 | C14 | N1 | C17 | 21.7° | 27.0° |
| C14 | C15 | C16 | C17 | 18.0° | 37.6° |
| C15 | C14 | C13 | H13 | 135.7° | 173.9° |
| C15 | C14 | C13 | H14 | 107.0° | 66.9° |
| C14 | C15 | C16 | H17 | 101.4° | 80.8° |
| C14 | C15 | C16 | H18 | 137.5° | 155.5° |
| N1 | C14 | C15 | C16 | 24.2° | 40.2° |
| C14 | N1 | C18 | O2 | 9.0° | 0.3° |
| C14 | N1 | C18 | C17 | 179.1° | 179.6° |
| C14 | N1 | C17 | C16 | 10.3° | 3.0° |
| C14 | N1 | C18 | O3 | 155.1° | 179.7° |
| N1 | C14 | C13 | H13 | 92.4° | 74.4° |
| N1 | C14 | C13 | H14 | 25.0° | 44.8° |
| N1 | C14 | C15 | H16 | 86.3° | 75.1° |
| C14 | N1 | C17 | H19 | 129.9° | 122.7° |
| C14 | N1 | C17 | H20 | 109.4° | 116.2° |
| C15 | C16 | C17 | N1 | 5.5° | 22.0° |
| C15 | C16 | C17 | H17 | 119.5° | 118.2° |
| C15 | C16 | C17 | H18 | 119.5° | 118.0° |
| C16 | C15 | C14 | H15 | 133.0° | 161.0° |
| C15 | C16 | H17 | H18 | 121.6° | 123.7° |
| C15 | C16 | C17 | H19 | 114.2° | 97.6° |
| C15 | C16 | C17 | H20 | 125.1° | 141.2° |
| O2 | C18 | N1 | O3 | 164.2° | 180.0° |
| O2 | C18 | N1 | C17 | 171.8° | 179.9° |
| O2 | C18 | O3 | C19 | 9.1° | 0.0° |
| C18 | N1 | C17 | C16 | 169.0° | 176.6° |
| N1 | C18 | O3 | C19 | 173.6° | 180.0° |
| C18 | N1 | C14 | H15 | 49.2° | 31.4° |
| C18 | N1 | C17 | H19 | 49.3° | 57.0° |
| C18 | N1 | C17 | H20 | 71.4° | 64.2° |
| N1 | C17 | C16 | H19 | 119.7° | 119.5° |
| N1 | C17 | C16 | H20 | 119.6° | 119.3° |
| C17 | N1 | C18 | O3 | 24.0° | 0.1° |
| C17 | N1 | C14 | H15 | 130.0° | 148.2° |
| N1 | C17 | C16 | H17 | 114.0° | 96.2° |
| N1 | C17 | C16 | H18 | 125.0° | 140.0° |
| N1 | C17 | H19 | H20 | 121.0° | 121.0° |
| C17 | C16 | C15 | H16 | 92.4° | 78.2° |
| C17 | C16 | H17 | H18 | 121.5° | 123.6° |
| C16 | C17 | H19 | H20 | 121.0° | 121.0° |
| C18 | O3 | C19 | H21 | 180.0° | 60.0° |
| C18 | O3 | C19 | H22 | 60.0° | 59.9° |
| C18 | O3 | C19 | H23 | 60.0° | 180.0° |
| O3 | C19 | H21 | H22 | 120.0° | 119.9° |
| O3 | C19 | H21 | H23 | 120.0° | 120.1° |
| O3 | C19 | H22 | H23 | 120.0° | 120.1° |
| H2 | C2 | C5 | H4 | 0.2° | 0.1° |
| H4 | C5 | C6 | H5 | 0.1° | 0.1° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H9 | C11 | C12 | H11 | 169.5° | 63.9° |
| H9 | C11 | C12 | H12 | 51.0° | 56.7° |
| H10 | C11 | C12 | H11 | 50.9° | 175.5° |
| H10 | C11 | C12 | H12 | 67.7° | 63.9° |
| H11 | C12 | C13 | H13 | 31.4° | 63.0° |
| H11 | C12 | C13 | H14 | 148.7° | 177.8° |
| H12 | C12 | C13 | H13 | 87.1° | 57.6° |
| H12 | C12 | C13 | H14 | 30.2° | 61.7° |
| H13 | C13 | C14 | H15 | 23.1° | 47.7° |
| H14 | C13 | C14 | H15 | 140.5° | 166.9° |
| H15 | C14 | C15 | H16 | 22.5° | 45.6° |
| H16 | C15 | C16 | H17 | 148.2° | 163.4° |
| H16 | C15 | C16 | H18 | 27.1° | 39.7° |
| H17 | C16 | C17 | H19 | 126.3° | 144.2° |
| H17 | C16 | C17 | H20 | 5.7° | 23.0° |
| H18 | C16 | C17 | H19 | 5.3° | 20.4° |
| H18 | C16 | C17 | H20 | 115.4° | 100.8° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |
