Q8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C16 | doub | 1.22Å | 1.21Å | |
| C16 | N5 | sing | 1.38Å | 1.33Å | |
| C16 | C14 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | N5 | sing | 1.48Å | 1.44Å | |
| C18 | C17 | sing | 1.52Å | 1.44Å | |
| C17 | N6 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C20 | sing | 1.53Å | 1.49Å | |
| C22 | C21 | sing | 1.53Å | 1.49Å | |
| C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | N6 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| N6 | C19 | sing | 1.42Å | 1.48Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.45Å | |
| C19 | C7 | doub | 1.32Å | 1.54Å | |
| C6 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C7 | N4 | sing | 1.41Å | 1.50Å | |
| N1 | C4 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.37Å | 1.44Å | Aromatic |
| C5 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | C1 | sing | 1.40Å | 1.39Å | |
| N4 | C8 | sing | 1.47Å | 1.52Å | |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | O1 | sing | 1.43Å | 1.45Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.07Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C16 | N5 | 122.4° | 122.1° |
| O2 | C16 | C14 | 121.1° | 122.2° |
| N5 | C16 | C14 | 116.4° | 115.7° |
| C16 | N5 | C18 | 122.6° | 113.6° |
| C16 | N5 | H13 | 118.7° | 123.2° |
| C16 | C14 | C13 | 116.0° | 121.3° |
| C16 | C14 | C15 | 124.1° | 118.8° |
| C14 | C13 | C12 | 120.1° | 121.2° |
| C13 | C14 | C15 | 119.7° | 119.9° |
| C14 | C13 | H9 | 119.9° | 119.4° |
| C13 | C12 | C11 | 120.3° | 118.7° |
| C13 | C12 | H8 | 119.9° | 120.7° |
| C12 | C13 | H9 | 120.0° | 119.4° |
| N5 | C18 | C17 | 106.0° | 108.6° |
| C18 | N5 | H13 | 118.7° | 123.2° |
| N5 | C18 | H14 | 110.3° | 109.6° |
| N5 | C18 | H15 | 110.3° | 109.6° |
| C18 | C17 | N6 | 115.5° | 107.9° |
| C17 | C18 | H14 | 110.3° | 109.6° |
| C17 | C18 | H15 | 110.4° | 109.6° |
| C18 | C17 | H16 | 107.9° | 109.7° |
| C18 | C17 | H17 | 108.0° | 109.8° |
| C17 | N6 | C20 | 98.1° | 122.3° |
| C17 | N6 | C19 | 131.7° | 115.5° |
| N6 | C17 | H16 | 107.9° | 109.8° |
| N6 | C17 | H17 | 107.9° | 109.8° |
| C14 | C15 | C10 | 120.0° | 119.0° |
| C14 | C15 | H10 | 120.0° | 120.5° |
| C12 | C11 | C10 | 120.7° | 121.4° |
| C12 | C11 | H7 | 119.6° | 119.3° |
| C11 | C12 | H8 | 119.8° | 120.6° |
| C20 | C22 | C21 | 59.9° | 60.0° |
| C22 | C20 | N6 | 110.9° | 117.5° |
| C22 | C20 | C21 | 60.2° | 60.0° |
| C22 | C20 | H20 | 118.9° | 117.5° |
| C20 | C22 | H21 | 120.0° | 117.5° |
| C20 | C22 | H22 | 120.0° | 117.5° |
| C22 | C21 | C20 | 59.9° | 60.0° |
| C21 | C22 | H21 | 120.0° | 117.5° |
| C21 | C22 | H22 | 120.0° | 117.5° |
| C22 | C21 | H23 | 120.0° | 117.5° |
| C22 | C21 | H24 | 120.0° | 117.5° |
| C15 | C10 | C11 | 119.1° | 119.8° |
| C15 | C10 | C6 | 122.7° | 120.4° |
| C10 | C15 | H10 | 120.0° | 120.6° |
| N6 | C20 | C21 | 114.6° | 117.5° |
| C20 | N6 | C19 | 118.3° | 122.2° |
| N6 | C20 | H20 | 119.4° | 115.6° |
| C21 | C20 | H20 | 118.8° | 117.5° |
| C20 | C21 | H23 | 120.0° | 117.4° |
| C20 | C21 | H24 | 120.0° | 117.5° |
| N6 | C19 | C7 | 115.5° | 118.1° |
| N6 | C19 | H18 | 122.2° | 121.2° |
| C11 | C10 | C6 | 117.9° | 119.8° |
| C10 | C11 | H7 | 119.6° | 119.3° |
| C10 | C6 | C4 | 124.9° | 126.0° |
| C10 | C6 | C5 | 128.7° | 127.0° |
| C19 | C7 | N4 | 120.8° | 119.0° |
| C19 | C7 | H2 | 119.6° | 120.8° |
| C7 | C19 | H18 | 122.3° | 120.7° |
| C4 | C6 | C5 | 106.3° | 107.0° |
| C6 | C4 | N1 | 134.9° | 132.5° |
| C6 | C4 | N2 | 103.1° | 106.7° |
| C6 | C5 | N3 | 113.6° | 109.1° |
| C6 | C5 | H1 | 123.2° | 125.5° |
| C7 | N4 | C1 | 124.2° | 117.2° |
| C7 | N4 | C8 | 116.0° | 121.4° |
| N4 | C7 | H2 | 119.6° | 120.3° |
| C4 | N1 | C1 | 116.9° | 120.6° |
| N1 | C4 | N2 | 121.9° | 120.7° |
| N1 | C1 | N4 | 117.9° | 121.0° |
| N1 | C1 | C2 | 120.5° | 119.9° |
| C4 | N2 | N3 | 113.7° | 108.0° |
| C4 | N2 | C3 | 119.4° | 120.0° |
| C5 | N3 | N2 | 103.3° | 109.1° |
| N3 | C5 | H1 | 123.2° | 125.4° |
| C1 | N4 | C8 | 119.6° | 121.4° |
| N4 | C1 | C2 | 121.6° | 119.0° |
| N4 | C8 | C9 | 113.0° | 109.5° |
| N4 | C8 | H3 | 108.6° | 109.4° |
| N4 | C8 | H4 | 108.6° | 109.4° |
| C1 | C2 | C3 | 123.0° | 119.5° |
| C1 | C2 | H11 | 118.5° | 120.3° |
| N3 | N2 | C3 | 126.8° | 132.0° |
| N2 | C3 | C2 | 118.3° | 119.1° |
| N2 | C3 | H12 | 120.8° | 120.5° |
| C8 | C9 | O1 | 113.9° | 109.5° |
| C9 | C8 | H3 | 108.5° | 109.5° |
| C9 | C8 | H4 | 108.6° | 109.5° |
| C8 | C9 | H5 | 108.4° | 109.4° |
| C8 | C9 | H6 | 108.4° | 109.5° |
| C3 | C2 | H11 | 118.5° | 120.2° |
| C2 | C3 | H12 | 120.9° | 120.5° |
| O1 | C9 | H5 | 108.3° | 109.5° |
| O1 | C9 | H6 | 108.4° | 109.5° |
| C9 | O1 | H19 | 109.5° | 114.0° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.8° |
| H16 | C17 | H17 | 109.5° | 109.9° |
| H21 | C22 | H22 | 109.5° | 115.6° |
| H23 | C21 | H24 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C16 | N5 | C14 | 179.0° | 180.0° |
| O2 | C16 | C14 | C13 | 3.5° | 6.1° |
| O2 | C16 | N5 | C18 | 31.8° | 22.3° |
| O2 | C16 | C14 | C15 | 171.1° | 172.4° |
| O2 | C16 | N5 | H13 | 148.1° | 157.7° |
| N5 | C16 | C14 | C13 | 177.5° | 174.0° |
| C16 | N5 | C18 | H13 | 180.0° | 180.0° |
| C16 | N5 | C18 | C17 | 169.1° | 174.7° |
| N5 | C16 | C14 | C15 | 7.9° | 7.5° |
| C16 | N5 | C18 | H14 | 71.4° | 65.6° |
| C16 | N5 | C18 | H15 | 49.7° | 54.9° |
| C16 | C14 | C13 | C15 | 174.8° | 178.5° |
| C16 | C14 | C13 | C12 | 173.3° | 178.5° |
| C14 | C16 | N5 | C18 | 147.1° | 157.7° |
| C16 | C14 | C15 | C10 | 171.9° | 177.2° |
| C16 | C14 | C13 | H9 | 6.7° | 1.5° |
| C16 | C14 | C15 | H10 | 8.0° | 2.7° |
| C14 | C16 | N5 | H13 | 32.9° | 22.3° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.5° |
| C13 | C14 | C15 | C10 | 2.5° | 1.3° |
| C14 | C13 | C12 | H8 | 179.2° | 179.5° |
| C13 | C14 | C15 | H10 | 177.6° | 178.7° |
| C12 | C13 | C14 | C15 | 1.5° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.3° |
| C13 | C12 | C11 | H7 | 179.1° | 179.8° |
| N5 | C18 | C17 | H14 | 119.5° | 119.7° |
| N5 | C18 | C17 | H15 | 119.5° | 119.7° |
| N5 | C18 | C17 | N6 | 87.8° | 63.1° |
| N5 | C18 | H14 | H15 | 121.6° | 120.5° |
| N5 | C18 | C17 | H16 | 151.3° | 177.4° |
| N5 | C18 | C17 | H17 | 33.0° | 56.5° |
| C18 | C17 | N6 | H16 | 120.9° | 119.5° |
| C18 | C17 | N6 | H17 | 120.9° | 119.6° |
| C18 | C17 | N6 | C20 | 173.5° | 81.4° |
| C18 | C17 | N6 | C19 | 46.2° | 98.6° |
| C17 | C18 | N5 | H13 | 10.8° | 5.3° |
| C17 | C18 | H14 | H15 | 121.6° | 120.5° |
| C18 | C17 | H16 | H17 | 117.3° | 120.8° |
| C17 | N6 | C20 | C22 | 74.8° | 2.5° |
| C17 | N6 | C20 | C19 | 147.2° | 179.9° |
| C17 | N6 | C20 | C21 | 140.6° | 66.1° |
| C17 | N6 | C19 | C7 | 112.1° | 177.1° |
| N6 | C17 | C18 | H14 | 31.6° | 56.7° |
| N6 | C17 | C18 | H15 | 152.7° | 177.2° |
| N6 | C17 | H16 | H17 | 117.2° | 120.8° |
| C17 | N6 | C19 | H18 | 67.9° | 4.6° |
| C17 | N6 | C20 | H20 | 69.2° | 148.2° |
| C14 | C15 | C10 | H10 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 2.6° | 2.1° |
| C14 | C15 | C10 | C6 | 171.5° | 178.3° |
| C15 | C14 | C13 | H9 | 178.4° | 180.0° |
| C12 | C11 | C10 | C15 | 1.8° | 1.6° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C6 | 172.5° | 178.8° |
| C11 | C12 | C13 | H9 | 179.2° | 179.4° |
| C20 | C22 | C21 | H21 | 109.5° | 107.5° |
| C20 | C22 | C21 | H22 | 109.5° | 107.5° |
| C22 | C20 | N6 | C21 | 65.8° | 68.6° |
| C22 | C20 | N6 | H20 | 144.0° | 145.7° |
| C22 | C20 | C21 | H20 | 108.6° | 107.5° |
| C22 | C20 | N6 | C19 | 138.0° | 177.6° |
| C20 | C22 | H21 | H22 | 144.8° | 145.7° |
| C20 | C22 | C21 | H23 | 109.4° | 107.4° |
| C20 | C22 | C21 | H24 | 109.5° | 107.5° |
| C21 | C22 | H21 | H22 | 144.8° | 145.7° |
| C22 | C21 | H23 | H24 | 144.8° | 145.7° |
| C15 | C10 | C11 | C6 | 174.4° | 179.6° |
| C15 | C10 | C6 | C4 | 5.0° | 2.4° |
| C15 | C10 | C6 | C5 | 179.9° | 178.7° |
| C15 | C10 | C11 | H7 | 178.2° | 178.5° |
| N6 | C20 | C21 | H20 | 150.4° | 145.1° |
| C20 | N6 | C19 | C7 | 21.9° | 2.9° |
| C20 | N6 | C17 | H16 | 52.7° | 38.2° |
| C20 | N6 | C17 | H17 | 65.5° | 159.0° |
| C20 | N6 | C19 | H18 | 158.1° | 175.4° |
| N6 | C20 | C22 | H21 | 2.3° | 0.0° |
| N6 | C20 | C22 | H22 | 143.4° | 145.0° |
| N6 | C20 | C21 | H23 | 8.5° | 145.1° |
| N6 | C20 | C21 | H24 | 149.6° | 0.0° |
| C21 | C20 | N6 | C19 | 72.2° | 113.8° |
| C20 | C21 | H23 | H24 | 144.8° | 145.7° |
| N6 | C19 | C7 | H18 | 180.0° | 178.3° |
| N6 | C19 | C7 | N4 | 170.2° | 179.2° |
| N6 | C19 | C7 | H2 | 9.8° | 0.4° |
| C19 | N6 | C17 | H16 | 167.1° | 141.9° |
| C19 | N6 | C17 | H17 | 74.7° | 21.0° |
| C19 | N6 | C20 | H20 | 78.0° | 31.9° |
| C11 | C10 | C6 | C4 | 169.1° | 177.2° |
| C11 | C10 | C6 | C5 | 6.0° | 1.7° |
| C10 | C11 | C12 | H8 | 179.0° | 179.7° |
| C11 | C10 | C15 | H10 | 177.4° | 177.9° |
| C10 | C6 | C4 | C5 | 176.0° | 179.0° |
| C10 | C6 | C4 | N1 | 2.8° | 2.4° |
| C10 | C6 | C4 | N2 | 175.1° | 177.0° |
| C10 | C6 | C5 | N3 | 175.4° | 177.8° |
| C10 | C6 | C5 | H1 | 4.6° | 2.1° |
| C6 | C10 | C11 | H7 | 7.5° | 1.1° |
| C6 | C10 | C15 | H10 | 8.5° | 1.7° |
| C19 | C7 | N4 | H2 | 180.0° | 178.8° |
| C19 | C7 | N4 | C1 | 68.7° | 95.1° |
| C19 | C7 | N4 | C8 | 106.5° | 84.8° |
| C6 | C4 | N1 | N2 | 177.5° | 179.4° |
| C6 | C4 | N1 | C1 | 175.9° | 174.4° |
| C4 | C6 | C5 | N3 | 0.4° | 1.2° |
| C6 | C4 | N2 | N3 | 1.3° | 2.1° |
| C6 | C4 | N2 | C3 | 175.0° | 176.7° |
| C4 | C6 | C5 | H1 | 179.6° | 178.9° |
| C5 | C6 | C4 | N1 | 178.8° | 178.6° |
| C5 | C6 | C4 | N2 | 0.9° | 2.0° |
| C6 | C5 | N3 | H1 | 180.0° | 180.0° |
| C6 | C5 | N3 | N2 | 0.4° | 0.1° |
| C7 | N4 | C1 | N1 | 8.0° | 35.5° |
| C7 | N4 | C1 | C8 | 175.1° | 179.9° |
| C7 | N4 | C1 | C2 | 173.1° | 142.9° |
| C7 | N4 | C8 | C9 | 108.0° | 89.9° |
| C7 | N4 | C8 | H3 | 12.5° | 30.1° |
| C7 | N4 | C8 | H4 | 131.5° | 150.0° |
| N4 | C7 | C19 | H18 | 9.9° | 2.5° |
| C4 | N1 | C1 | N4 | 179.2° | 177.9° |
| C4 | N1 | C1 | C2 | 1.9° | 3.7° |
| N1 | C4 | N2 | N3 | 179.5° | 178.4° |
| N1 | C4 | N2 | C3 | 3.2° | 2.8° |
| C1 | N1 | C4 | N2 | 1.7° | 5.0° |
| N1 | C1 | N4 | C2 | 178.9° | 178.4° |
| N1 | C1 | N4 | C8 | 167.1° | 144.4° |
| N1 | C1 | C2 | C3 | 4.2° | 0.3° |
| N1 | C1 | C2 | H11 | 175.8° | 179.8° |
| C4 | N2 | N3 | C5 | 1.0° | 1.4° |
| C4 | N2 | N3 | C3 | 176.0° | 178.6° |
| C4 | N2 | C3 | C2 | 1.0° | 0.6° |
| C4 | N2 | C3 | H12 | 179.0° | 179.4° |
| C5 | N3 | N2 | C3 | 175.0° | 177.2° |
| C1 | N4 | C8 | C9 | 67.5° | 90.0° |
| N4 | C1 | C2 | C3 | 176.9° | 178.7° |
| C1 | N4 | C7 | H2 | 111.3° | 86.1° |
| C1 | N4 | C8 | H3 | 172.0° | 150.0° |
| C1 | N4 | C8 | H4 | 53.0° | 30.1° |
| N4 | C1 | C2 | H11 | 3.1° | 1.4° |
| C8 | N4 | C1 | C2 | 11.8° | 37.2° |
| N4 | C8 | C9 | H3 | 120.5° | 120.0° |
| N4 | C8 | C9 | H4 | 120.5° | 120.0° |
| N4 | C8 | C9 | O1 | 179.6° | 65.0° |
| C8 | N4 | C7 | H2 | 73.5° | 94.0° |
| N4 | C8 | H3 | H4 | 118.4° | 119.9° |
| N4 | C8 | C9 | H5 | 59.0° | 175.0° |
| N4 | C8 | C9 | H6 | 59.7° | 55.0° |
| C1 | C2 | C3 | N2 | 2.6° | 1.8° |
| C1 | C2 | C3 | H11 | 180.0° | 179.9° |
| C1 | C2 | C3 | H12 | 177.4° | 178.1° |
| N3 | N2 | C3 | C2 | 176.8° | 177.9° |
| N2 | N3 | C5 | H1 | 179.6° | 179.9° |
| N3 | N2 | C3 | H12 | 3.3° | 2.2° |
| N2 | C3 | C2 | H12 | 180.0° | 179.9° |
| N2 | C3 | C2 | H11 | 177.4° | 178.1° |
| C8 | C9 | O1 | H5 | 120.6° | 119.9° |
| C8 | C9 | O1 | H6 | 120.7° | 120.0° |
| C9 | C8 | H3 | H4 | 118.3° | 120.1° |
| C8 | C9 | H5 | H6 | 118.0° | 120.0° |
| C8 | C9 | O1 | H19 | 180.0° | 180.0° |
| O1 | C9 | C8 | H3 | 59.9° | 175.0° |
| O1 | C9 | C8 | H4 | 59.0° | 55.0° |
| O1 | C9 | H5 | H6 | 118.0° | 120.0° |
| H2 | C7 | C19 | H18 | 170.1° | 178.7° |
| H3 | C8 | C9 | H5 | 179.5° | 55.0° |
| H3 | C8 | C9 | H6 | 60.8° | 65.0° |
| H4 | C8 | C9 | H5 | 61.6° | 65.0° |
| H4 | C8 | C9 | H6 | 179.7° | 175.0° |
| H5 | C9 | O1 | H19 | 59.4° | 60.1° |
| H6 | C9 | O1 | H19 | 59.3° | 60.0° |
| H7 | C11 | C12 | H8 | 1.0° | 0.2° |
| H8 | C12 | C13 | H9 | 0.8° | 0.5° |
| H11 | C2 | C3 | H12 | 2.6° | 1.9° |
| H13 | N5 | C18 | H14 | 108.6° | 114.4° |
| H13 | N5 | C18 | H15 | 130.3° | 125.0° |
| H14 | C18 | C17 | H16 | 89.3° | 62.9° |
| H14 | C18 | C17 | H17 | 152.5° | 176.2° |
| H15 | C18 | C17 | H16 | 31.8° | 57.6° |
| H15 | C18 | C17 | H17 | 86.4° | 63.2° |
| H20 | C20 | C22 | H21 | 142.0° | 145.0° |
| H20 | C20 | C22 | H22 | 0.8° | 0.0° |
| H20 | C20 | C21 | H23 | 141.9° | 0.0° |
| H20 | C20 | C21 | H24 | 0.8° | 145.0° |
| H21 | C22 | C21 | H23 | 0.0° | 145.0° |
| H21 | C22 | C21 | H24 | 141.1° | 0.0° |
| H22 | C22 | C21 | H23 | 141.1° | 0.0° |
| H22 | C22 | C21 | H24 | 0.0° | 145.0° |
