8KE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C18 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.37Å | |
| N3 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| N5 | C12 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.48Å | |
| C13 | N6 | sing | 1.35Å | 1.35Å | |
| C13 | O2 | doub | 1.22Å | 1.23Å | |
| C14 | N6 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| N6 | C17 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C17 | C16 | sing | 1.54Å | 1.52Å | |
| C16 | O3 | sing | 1.43Å | 1.42Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.4° | 117.0° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.4° |
| O1 | C1 | H10 | 109.5° | 109.4° |
| C18 | C19 | C2 | 120.0° | 120.0° |
| C19 | C18 | C5 | 120.8° | 120.0° |
| C19 | C18 | H6 | 119.6° | 120.0° |
| C18 | C19 | H7 | 120.0° | 120.0° |
| C19 | C2 | O1 | 119.2° | 120.0° |
| C19 | C2 | C3 | 119.8° | 120.1° |
| C2 | C19 | H7 | 120.0° | 120.0° |
| O1 | C2 | C3 | 121.1° | 120.0° |
| C18 | C5 | N1 | 117.6° | 120.0° |
| C18 | C5 | C4 | 118.5° | 120.0° |
| C5 | C18 | H6 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H15 | 120.0° | 120.0° |
| N1 | C5 | C4 | 123.5° | 120.0° |
| C5 | N1 | C6 | 131.3° | 120.0° |
| C5 | N1 | H19 | 114.4° | 120.0° |
| C5 | C4 | C3 | 120.7° | 120.0° |
| C5 | C4 | H16 | 119.6° | 120.0° |
| C4 | C3 | H15 | 120.0° | 120.0° |
| C3 | C4 | H16 | 119.7° | 120.0° |
| N1 | C6 | N3 | 118.7° | 120.5° |
| N1 | C6 | C7 | 120.5° | 120.5° |
| C6 | N1 | H19 | 114.3° | 120.0° |
| C6 | N3 | C9 | 117.0° | 120.9° |
| N3 | C6 | C7 | 120.8° | 119.0° |
| N3 | C9 | N2 | 126.9° | 121.9° |
| N3 | C9 | H18 | 116.5° | 119.1° |
| C6 | C7 | C8 | 117.3° | 118.3° |
| C6 | C7 | H17 | 121.4° | 120.8° |
| C9 | N2 | C8 | 115.0° | 120.9° |
| N2 | C9 | H18 | 116.5° | 119.0° |
| C7 | C8 | N2 | 123.0° | 119.0° |
| C7 | C8 | N4 | 121.4° | 120.5° |
| C8 | C7 | H17 | 121.4° | 120.9° |
| N2 | C8 | N4 | 115.6° | 120.5° |
| C8 | N4 | N5 | 120.6° | 125.8° |
| C8 | N4 | C10 | 127.3° | 125.7° |
| N5 | N4 | C10 | 112.0° | 108.5° |
| N4 | N5 | C12 | 104.2° | 108.9° |
| N4 | C10 | C11 | 106.8° | 107.3° |
| N4 | C10 | H11 | 126.6° | 126.3° |
| N5 | C12 | C11 | 112.5° | 108.0° |
| N5 | C12 | H12 | 123.8° | 126.0° |
| C10 | C11 | C12 | 104.4° | 107.2° |
| C10 | C11 | C13 | 130.9° | 126.4° |
| C11 | C10 | H11 | 126.6° | 126.3° |
| C12 | C11 | C13 | 124.7° | 126.4° |
| C11 | C12 | H12 | 123.8° | 126.0° |
| C11 | C13 | N6 | 121.4° | 120.0° |
| C11 | C13 | O2 | 118.4° | 120.0° |
| N6 | C13 | O2 | 120.2° | 120.0° |
| C13 | N6 | C14 | 128.9° | 125.6° |
| C13 | N6 | C17 | 120.3° | 125.6° |
| N6 | C14 | C15 | 102.5° | 104.8° |
| C14 | N6 | C17 | 110.8° | 108.7° |
| N6 | C14 | H13 | 111.2° | 110.4° |
| N6 | C14 | H14 | 111.2° | 110.4° |
| C14 | C15 | C16 | 101.8° | 101.6° |
| C14 | C15 | H1 | 111.4° | 111.0° |
| C14 | C15 | H2 | 111.3° | 111.0° |
| C15 | C14 | H13 | 111.2° | 110.3° |
| C15 | C14 | H14 | 111.2° | 110.4° |
| N6 | C17 | C16 | 103.5° | 107.3° |
| N6 | C17 | H4 | 110.9° | 109.8° |
| N6 | C17 | H5 | 110.9° | 110.0° |
| C15 | C16 | C17 | 102.1° | 103.0° |
| C15 | C16 | O3 | 108.8° | 110.7° |
| C16 | C15 | H1 | 111.3° | 111.1° |
| C16 | C15 | H2 | 111.4° | 111.0° |
| C15 | C16 | H3 | 111.6° | 110.7° |
| C17 | C16 | O3 | 109.0° | 110.7° |
| C17 | C16 | H3 | 111.5° | 110.9° |
| C16 | C17 | H4 | 110.9° | 109.9° |
| C16 | C17 | H5 | 110.9° | 109.9° |
| O3 | C16 | H3 | 113.2° | 110.6° |
| C16 | O3 | H20 | 109.5° | 114.0° |
| H1 | C15 | H2 | 109.5° | 110.9° |
| H4 | C17 | H5 | 109.5° | 109.8° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C19 | 2.6° | 180.0° |
| C1 | O1 | C2 | C3 | 179.0° | 0.1° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 119.9° |
| C18 | C19 | C2 | H7 | 180.0° | 179.9° |
| C18 | C19 | C2 | O1 | 179.9° | 180.0° |
| C19 | C18 | C5 | H6 | 180.0° | 179.8° |
| C18 | C19 | C2 | C3 | 1.5° | 0.1° |
| C19 | C18 | C5 | N1 | 177.9° | 179.8° |
| C19 | C18 | C5 | C4 | 5.3° | 0.0° |
| C19 | C2 | O1 | C3 | 178.4° | 179.9° |
| C2 | C19 | C18 | C5 | 1.5° | 0.1° |
| C19 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C19 | C18 | H6 | 178.4° | 179.7° |
| C19 | C2 | C3 | H15 | 179.4° | 179.9° |
| O1 | C2 | C3 | C4 | 179.0° | 180.0° |
| O1 | C2 | C19 | H7 | 0.1° | 0.1° |
| C2 | O1 | C1 | H8 | 180.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| C2 | O1 | C1 | H10 | 60.0° | 180.0° |
| O1 | C2 | C3 | H15 | 1.0° | 0.1° |
| C18 | C5 | N1 | C4 | 172.1° | 179.7° |
| C18 | C5 | C4 | C3 | 6.2° | 0.0° |
| C18 | C5 | N1 | C6 | 127.3° | 147.5° |
| C5 | C18 | C19 | H7 | 178.5° | 180.0° |
| C18 | C5 | C4 | H16 | 173.7° | 180.0° |
| C18 | C5 | N1 | H19 | 52.8° | 32.6° |
| C2 | C3 | C4 | C5 | 3.3° | 0.1° |
| C2 | C3 | C4 | H15 | 180.0° | 179.9° |
| C3 | C2 | C19 | H7 | 178.5° | 179.9° |
| C2 | C3 | C4 | H16 | 176.6° | 179.9° |
| N1 | C5 | C4 | C3 | 178.3° | 179.8° |
| C5 | N1 | C6 | H19 | 180.0° | 180.0° |
| C5 | N1 | C6 | N3 | 158.8° | 5.4° |
| C5 | N1 | C6 | C7 | 19.9° | 174.4° |
| N1 | C5 | C18 | H6 | 2.1° | 0.0° |
| N1 | C5 | C4 | H16 | 1.7° | 0.3° |
| C5 | C4 | C3 | H16 | 180.0° | 180.0° |
| C4 | C5 | N1 | C6 | 44.9° | 32.8° |
| C4 | C5 | C18 | H6 | 174.6° | 179.8° |
| C5 | C4 | C3 | H15 | 176.7° | 180.0° |
| C4 | C5 | N1 | H19 | 135.1° | 147.2° |
| N1 | C6 | N3 | C7 | 178.7° | 179.8° |
| N1 | C6 | N3 | C9 | 179.9° | 179.7° |
| N1 | C6 | C7 | C8 | 179.8° | 179.9° |
| N1 | C6 | C7 | H17 | 0.2° | 0.0° |
| C6 | N3 | C9 | N2 | 0.7° | 0.6° |
| N3 | C6 | C7 | C8 | 1.2° | 0.3° |
| N3 | C6 | C7 | H17 | 178.8° | 179.8° |
| C6 | N3 | C9 | H18 | 179.3° | 179.8° |
| N3 | C6 | N1 | H19 | 21.2° | 174.6° |
| C9 | N3 | C6 | C7 | 1.5° | 0.5° |
| N3 | C9 | N2 | H18 | 180.0° | 179.6° |
| N3 | C9 | N2 | C8 | 0.4° | 0.4° |
| C6 | C7 | C8 | H17 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 0.0° | 0.1° |
| C6 | C7 | C8 | N4 | 177.1° | 179.9° |
| C7 | C6 | N1 | H19 | 160.1° | 5.6° |
| C9 | N2 | C8 | C7 | 0.7° | 0.1° |
| C9 | N2 | C8 | N4 | 178.0° | 180.0° |
| C7 | C8 | N2 | N4 | 177.3° | 179.9° |
| C7 | C8 | N4 | N5 | 7.5° | 0.1° |
| C7 | C8 | N4 | C10 | 175.6° | 179.6° |
| N2 | C8 | N4 | N5 | 169.9° | 180.0° |
| N2 | C8 | N4 | C10 | 7.0° | 0.6° |
| N2 | C8 | C7 | H17 | 179.9° | 180.0° |
| C8 | N2 | C9 | H18 | 179.7° | 180.0° |
| C8 | N4 | N5 | C10 | 177.3° | 179.5° |
| C8 | N4 | N5 | C12 | 178.3° | 180.0° |
| C8 | N4 | C10 | C11 | 177.7° | 180.0° |
| C8 | N4 | C10 | H11 | 2.3° | 0.3° |
| N4 | C8 | C7 | H17 | 2.9° | 0.1° |
| N5 | N4 | C10 | C11 | 0.6° | 0.4° |
| N4 | N5 | C12 | C11 | 1.0° | 0.3° |
| N5 | N4 | C10 | H11 | 179.4° | 179.8° |
| N4 | N5 | C12 | H12 | 179.0° | 179.8° |
| C10 | N4 | N5 | C12 | 1.0° | 0.5° |
| N4 | C10 | C11 | H11 | 180.0° | 179.7° |
| N4 | C10 | C11 | C12 | 0.0° | 0.3° |
| N4 | C10 | C11 | C13 | 178.9° | 179.8° |
| N5 | C12 | C11 | C10 | 0.7° | 0.0° |
| N5 | C12 | C11 | H12 | 180.0° | 180.0° |
| N5 | C12 | C11 | C13 | 179.6° | 179.9° |
| C10 | C11 | C12 | C13 | 178.9° | 179.9° |
| C10 | C11 | C13 | N6 | 11.4° | 171.4° |
| C10 | C11 | C13 | O2 | 167.5° | 8.5° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C12 | C11 | C13 | N6 | 167.2° | 8.7° |
| C12 | C11 | C13 | O2 | 13.8° | 171.4° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C13 | N6 | O2 | 178.9° | 179.9° |
| C11 | C13 | N6 | C14 | 11.1° | 1.6° |
| C11 | C13 | N6 | C17 | 166.6° | 178.6° |
| C13 | C11 | C10 | H11 | 1.1° | 0.1° |
| C13 | C11 | C12 | H12 | 0.4° | 0.0° |
| C13 | N6 | C14 | C17 | 177.8° | 179.9° |
| C13 | N6 | C14 | C15 | 159.0° | 156.0° |
| C13 | N6 | C17 | C16 | 173.7° | 179.0° |
| C13 | N6 | C17 | H4 | 67.3° | 59.6° |
| C13 | N6 | C17 | H5 | 54.7° | 61.4° |
| C13 | N6 | C14 | H13 | 82.1° | 85.3° |
| C13 | N6 | C14 | H14 | 40.1° | 37.1° |
| O2 | C13 | N6 | C14 | 170.0° | 178.5° |
| O2 | C13 | N6 | C17 | 12.4° | 1.4° |
| N6 | C14 | C15 | H13 | 118.9° | 118.8° |
| N6 | C14 | C15 | H14 | 118.9° | 118.9° |
| N6 | C14 | C15 | C16 | 38.3° | 37.0° |
| C14 | N6 | C17 | C16 | 8.3° | 1.1° |
| N6 | C14 | C15 | H1 | 157.0° | 155.1° |
| N6 | C14 | C15 | H2 | 80.5° | 81.1° |
| C14 | N6 | C17 | H4 | 110.8° | 120.5° |
| C14 | N6 | C17 | H5 | 127.3° | 118.4° |
| N6 | C14 | H13 | H14 | 123.2° | 122.4° |
| C15 | C14 | N6 | C17 | 18.9° | 24.1° |
| C14 | C15 | C16 | H1 | 118.8° | 118.1° |
| C14 | C15 | C16 | H2 | 118.7° | 118.1° |
| C14 | C15 | C16 | C17 | 43.7° | 35.5° |
| C14 | C15 | C16 | O3 | 71.5° | 153.8° |
| C14 | C15 | H1 | H2 | 123.5° | 123.9° |
| C14 | C15 | C16 | H3 | 162.9° | 83.1° |
| C15 | C14 | H13 | H14 | 123.3° | 122.3° |
| N6 | C17 | C16 | C15 | 32.0° | 22.2° |
| N6 | C17 | C16 | H4 | 119.0° | 119.4° |
| N6 | C17 | C16 | H5 | 119.0° | 119.6° |
| N6 | C17 | C16 | O3 | 83.0° | 140.5° |
| N6 | C17 | C16 | H3 | 151.3° | 96.3° |
| N6 | C17 | H4 | H5 | 122.7° | 121.2° |
| C17 | N6 | C14 | H13 | 100.0° | 94.6° |
| C17 | N6 | C14 | H14 | 137.7° | 143.0° |
| C15 | C16 | C17 | O3 | 114.9° | 118.4° |
| C15 | C16 | C17 | H3 | 119.3° | 118.5° |
| C15 | C16 | O3 | H3 | 124.7° | 123.1° |
| C16 | C15 | H1 | H2 | 123.6° | 123.9° |
| C15 | C16 | C17 | H4 | 87.1° | 97.2° |
| C15 | C16 | C17 | H5 | 151.0° | 141.8° |
| C16 | C15 | C14 | H13 | 80.6° | 81.8° |
| C16 | C15 | C14 | H14 | 157.1° | 155.8° |
| C15 | C16 | O3 | H20 | 180.0° | 180.0° |
| C17 | C16 | O3 | H3 | 124.8° | 123.3° |
| C17 | C16 | C15 | H1 | 162.4° | 153.6° |
| C17 | C16 | C15 | H2 | 75.1° | 82.6° |
| C16 | C17 | H4 | H5 | 122.8° | 121.1° |
| C17 | C16 | O3 | H20 | 69.5° | 66.5° |
| O3 | C16 | C15 | H1 | 47.3° | 88.1° |
| O3 | C16 | C15 | H2 | 169.8° | 35.8° |
| O3 | C16 | C17 | H4 | 158.0° | 21.2° |
| O3 | C16 | C17 | H5 | 36.0° | 99.8° |
| H1 | C15 | C16 | H3 | 78.3° | 35.0° |
| H1 | C15 | C14 | H13 | 38.2° | 36.3° |
| H1 | C15 | C14 | H14 | 84.1° | 86.0° |
| H2 | C15 | C16 | H3 | 44.2° | 158.8° |
| H2 | C15 | C14 | H13 | 160.6° | 160.1° |
| H2 | C15 | C14 | H14 | 38.4° | 37.8° |
| H3 | C16 | C17 | H4 | 32.2° | 144.3° |
| H3 | C16 | C17 | H5 | 89.7° | 23.3° |
| H3 | C16 | O3 | H20 | 55.3° | 56.8° |
| H6 | C18 | C19 | H7 | 1.5° | 0.2° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H15 | C3 | C4 | H16 | 3.3° | 0.0° |
