3KE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C5 | sing | 1.49Å | 1.44Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C7 | O3 | doub | 1.22Å | 1.23Å | |
| C11 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C20 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C24 | C9 | sing | 1.48Å | 1.48Å | |
| C9 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O5 | C24 | doub | 1.21Å | 1.26Å | |
| O4 | C24 | sing | 1.35Å | 1.26Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | N5 | sing | 1.29Å | 1.34Å | Aromatic |
| C1 | N5 | sing | 1.47Å | 1.44Å | |
| N5 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.33Å | Aromatic |
| C5 | N4 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| O1 | C21 | sing | 1.36Å | 1.39Å | |
| C17 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | C13 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C22 | 119.8° | 120.2° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C3 | C2 | C6 | 120.8° | 120.3° |
| C3 | C2 | H2 | 119.6° | 119.9° |
| C22 | C3 | H3 | 120.1° | 119.9° |
| C3 | C22 | C23 | 119.8° | 119.9° |
| C3 | C22 | C5 | 122.4° | 120.1° |
| C23 | C22 | C5 | 117.8° | 120.0° |
| C22 | C23 | C8 | 119.9° | 119.8° |
| C22 | C23 | H23 | 120.1° | 120.2° |
| C22 | C5 | N1 | 125.1° | 126.6° |
| C22 | C5 | N4 | 121.0° | 126.7° |
| N2 | C7 | C8 | 115.8° | 120.0° |
| N2 | C7 | O3 | 124.7° | 120.0° |
| C7 | N2 | C11 | 116.4° | 120.0° |
| C7 | N2 | HN2 | 121.8° | 120.0° |
| C8 | C7 | O3 | 119.4° | 120.0° |
| C7 | C8 | C23 | 116.6° | 120.1° |
| C7 | C8 | C6 | 122.2° | 120.1° |
| C11 | N2 | HN2 | 121.8° | 120.0° |
| N2 | C11 | C20 | 113.2° | 109.5° |
| N2 | C11 | H11 | 108.2° | 109.4° |
| N2 | C11 | H11A | 108.2° | 109.4° |
| C20 | C11 | H11 | 108.2° | 109.5° |
| C20 | C11 | H11A | 108.2° | 109.4° |
| C11 | C20 | C14 | 118.8° | 119.8° |
| C11 | C20 | C16 | 121.9° | 119.9° |
| H11 | C11 | H11A | 110.7° | 109.5° |
| C24 | C9 | C12 | 119.4° | 120.1° |
| C24 | C9 | C18 | 121.3° | 120.1° |
| C9 | C24 | O5 | 116.3° | 120.0° |
| C9 | C24 | O4 | 117.5° | 120.0° |
| C12 | C9 | C18 | 119.3° | 119.7° |
| C9 | C12 | C14 | 120.4° | 119.8° |
| C9 | C12 | H12 | 119.8° | 120.1° |
| C9 | C18 | C16 | 120.3° | 119.8° |
| C9 | C18 | H18 | 119.9° | 120.1° |
| C14 | C12 | H12 | 119.8° | 120.1° |
| C12 | C14 | C20 | 120.5° | 120.2° |
| C12 | C14 | H14 | 119.8° | 120.0° |
| C20 | C14 | H14 | 119.8° | 119.9° |
| C14 | C20 | C16 | 119.3° | 120.3° |
| C20 | C16 | C18 | 120.3° | 120.2° |
| C20 | C16 | H16 | 119.8° | 119.9° |
| C18 | C16 | H16 | 119.8° | 119.9° |
| C16 | C18 | H18 | 119.9° | 120.1° |
| C6 | C2 | H2 | 119.6° | 119.8° |
| C2 | C6 | C8 | 118.5° | 120.1° |
| C2 | C6 | H6 | 120.7° | 120.0° |
| C8 | C23 | H23 | 120.1° | 120.1° |
| C23 | C8 | C6 | 121.2° | 119.8° |
| C8 | C6 | H6 | 120.7° | 119.9° |
| O5 | C24 | O4 | 126.2° | 120.0° |
| C24 | O4 | HO4 | 109.5° | 117.0° |
| C5 | N1 | N5 | 98.8° | 107.8° |
| N1 | C5 | N4 | 113.9° | 106.7° |
| N1 | N5 | C1 | 121.6° | 125.3° |
| N1 | N5 | N3 | 117.0° | 109.3° |
| C1 | N5 | N3 | 121.4° | 125.3° |
| N5 | C1 | C4 | 109.9° | 109.4° |
| N5 | C1 | H1 | 109.3° | 109.5° |
| N5 | C1 | H1A | 109.3° | 109.5° |
| N5 | N3 | N4 | 104.1° | 108.9° |
| N3 | N4 | C5 | 106.2° | 107.3° |
| C4 | C1 | H1 | 109.3° | 109.5° |
| C4 | C1 | H1A | 109.3° | 109.5° |
| C1 | C4 | C10 | 118.4° | 119.9° |
| C1 | C4 | C19 | 122.2° | 120.0° |
| H1 | C1 | H1A | 109.6° | 109.5° |
| O1 | C21 | C17 | 118.3° | 120.1° |
| O1 | C21 | C15 | 121.4° | 120.1° |
| C21 | O1 | C13 | 109.4° | 117.0° |
| C17 | C21 | C15 | 120.4° | 119.9° |
| C21 | C17 | C19 | 119.8° | 120.0° |
| C21 | C17 | H17 | 120.1° | 120.0° |
| C21 | C15 | C10 | 119.3° | 119.9° |
| C21 | C15 | H15 | 120.3° | 120.0° |
| C10 | C15 | H15 | 120.3° | 120.1° |
| C15 | C10 | C4 | 120.8° | 120.0° |
| C15 | C10 | H10 | 119.6° | 119.9° |
| C4 | C10 | H10 | 119.6° | 120.1° |
| C10 | C4 | C19 | 119.5° | 120.1° |
| C4 | C19 | C17 | 120.1° | 120.1° |
| C4 | C19 | H19 | 119.9° | 120.0° |
| C17 | C19 | H19 | 119.9° | 120.0° |
| C19 | C17 | H17 | 120.1° | 120.1° |
| O1 | C13 | H13 | 109.5° | 109.4° |
| O1 | C13 | H13A | 109.5° | 109.5° |
| O1 | C13 | H13B | 109.4° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C22 | H3 | 180.0° | 179.7° |
| C2 | C3 | C22 | C23 | 0.1° | 0.2° |
| C2 | C3 | C22 | C5 | 179.5° | 179.8° |
| C3 | C2 | C6 | H2 | 180.0° | 179.9° |
| C3 | C2 | C6 | C8 | 0.2° | 0.5° |
| C3 | C2 | C6 | H6 | 179.8° | 180.0° |
| C3 | C22 | C23 | C5 | 179.4° | 180.0° |
| C22 | C3 | C2 | C6 | 0.2° | 0.0° |
| C22 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C22 | C23 | C8 | 0.1° | 0.0° |
| C3 | C22 | C23 | H23 | 179.9° | 180.0° |
| C3 | C22 | C5 | N1 | 18.5° | 0.0° |
| C3 | C22 | C5 | N4 | 161.2° | 180.0° |
| H3 | C3 | C22 | C23 | 179.8° | 180.0° |
| H3 | C3 | C22 | C5 | 0.5° | 0.1° |
| H3 | C3 | C2 | C6 | 179.8° | 179.7° |
| H3 | C3 | C2 | H2 | 0.2° | 0.2° |
| C22 | C23 | C8 | C7 | 179.8° | 180.0° |
| C22 | C23 | C8 | H23 | 180.0° | 180.0° |
| C22 | C23 | C8 | C6 | 0.0° | 0.5° |
| C23 | C22 | C5 | N1 | 162.2° | 180.0° |
| C23 | C22 | C5 | N4 | 18.2° | 0.0° |
| C5 | C22 | C23 | C8 | 179.5° | 180.0° |
| C5 | C22 | C23 | H23 | 0.5° | 0.0° |
| C22 | C5 | N1 | N4 | 179.6° | 180.0° |
| C22 | C5 | N1 | N5 | 179.4° | 180.0° |
| C22 | C5 | N4 | N3 | 179.5° | 180.0° |
| N2 | C7 | C8 | O3 | 178.8° | 180.0° |
| C7 | N2 | C11 | HN2 | 180.0° | 179.9° |
| C7 | N2 | C11 | C20 | 95.1° | 180.0° |
| C7 | N2 | C11 | H11 | 24.9° | 60.0° |
| C7 | N2 | C11 | H11A | 144.9° | 60.0° |
| N2 | C7 | C8 | C23 | 161.6° | 180.0° |
| N2 | C7 | C8 | C6 | 18.3° | 0.4° |
| C8 | C7 | N2 | C11 | 177.2° | 180.0° |
| C8 | C7 | N2 | HN2 | 2.8° | 0.0° |
| C7 | C8 | C6 | C2 | 179.8° | 179.7° |
| C7 | C8 | C23 | C6 | 179.9° | 179.6° |
| C7 | C8 | C23 | H23 | 0.2° | 0.0° |
| C7 | C8 | C6 | H6 | 0.2° | 0.2° |
| O3 | C7 | N2 | C11 | 1.6° | 0.1° |
| O3 | C7 | N2 | HN2 | 178.4° | 180.0° |
| O3 | C7 | C8 | C23 | 17.2° | 0.0° |
| O3 | C7 | C8 | C6 | 162.9° | 179.5° |
| N2 | C11 | C20 | H11 | 120.0° | 120.0° |
| N2 | C11 | C20 | H11A | 120.0° | 119.9° |
| N2 | C11 | H11 | H11A | 118.4° | 120.0° |
| N2 | C11 | C20 | C14 | 123.2° | 90.0° |
| N2 | C11 | C20 | C16 | 56.8° | 90.0° |
| HN2 | N2 | C11 | C20 | 84.9° | 0.1° |
| HN2 | N2 | C11 | H11 | 155.1° | 120.0° |
| HN2 | N2 | C11 | H11A | 35.1° | 120.0° |
| C20 | C11 | H11 | H11A | 118.5° | 120.0° |
| C11 | C20 | C14 | C12 | 179.9° | 180.0° |
| C11 | C20 | C14 | C16 | 179.9° | 180.0° |
| C11 | C20 | C14 | H14 | 0.1° | 0.0° |
| C11 | C20 | C16 | C18 | 180.0° | 180.0° |
| C11 | C20 | C16 | H16 | 0.0° | 0.0° |
| H11 | C11 | C20 | C14 | 116.8° | 30.0° |
| H11 | C11 | C20 | C16 | 63.1° | 150.0° |
| H11A | C11 | C20 | C14 | 3.2° | 150.0° |
| H11A | C11 | C20 | C16 | 176.8° | 29.9° |
| C24 | C9 | C12 | C18 | 179.8° | 179.7° |
| C24 | C9 | C12 | C14 | 179.8° | 179.7° |
| C24 | C9 | C12 | H12 | 0.2° | 0.3° |
| C24 | C9 | C18 | C16 | 179.7° | 179.7° |
| C24 | C9 | C18 | H18 | 0.2° | 0.2° |
| C9 | C24 | O5 | O4 | 179.6° | 179.9° |
| C9 | C24 | O4 | HO4 | 179.6° | 180.0° |
| C9 | C12 | C14 | H12 | 180.0° | 180.0° |
| C9 | C12 | C14 | C20 | 0.0° | 0.0° |
| C9 | C12 | C14 | H14 | 180.0° | 180.0° |
| C12 | C9 | C18 | C16 | 0.1° | 0.0° |
| C12 | C9 | C18 | H18 | 179.9° | 180.0° |
| C12 | C9 | C24 | O5 | 28.3° | 0.0° |
| C12 | C9 | C24 | O4 | 151.3° | 180.0° |
| C18 | C9 | C12 | C14 | 0.0° | 0.0° |
| C18 | C9 | C12 | H12 | 179.9° | 180.0° |
| C9 | C18 | C16 | C20 | 0.1° | 0.0° |
| C9 | C18 | C16 | H18 | 180.0° | 179.9° |
| C9 | C18 | C16 | H16 | 179.9° | 180.0° |
| C18 | C9 | C24 | O5 | 151.9° | 179.8° |
| C18 | C9 | C24 | O4 | 28.5° | 0.3° |
| C12 | C14 | C20 | H14 | 180.0° | 180.0° |
| C12 | C14 | C20 | C16 | 0.0° | 0.0° |
| H12 | C12 | C14 | C20 | 180.0° | 180.0° |
| H12 | C12 | C14 | H14 | 0.0° | 0.0° |
| C14 | C20 | C16 | C18 | 0.1° | 0.0° |
| C14 | C20 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C20 | C16 | 180.0° | 180.0° |
| C20 | C16 | C18 | H16 | 180.0° | 180.0° |
| C20 | C16 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C18 | H18 | 0.1° | 0.1° |
| C2 | C6 | C8 | C23 | 0.1° | 0.7° |
| C2 | C6 | C8 | H6 | 180.0° | 179.5° |
| H2 | C2 | C6 | C8 | 179.8° | 179.6° |
| H2 | C2 | C6 | H6 | 0.2° | 0.0° |
| C23 | C8 | C6 | H6 | 179.9° | 179.7° |
| H23 | C23 | C8 | C6 | 179.9° | 179.6° |
| O5 | C24 | O4 | HO4 | 0.0° | 0.0° |
| C5 | N1 | N5 | C1 | 179.8° | 180.0° |
| C5 | N1 | N5 | N3 | 0.2° | 0.1° |
| N1 | C5 | N4 | N3 | 0.2° | 0.0° |
| N1 | N5 | C1 | N3 | 179.6° | 180.0° |
| N1 | N5 | N3 | N4 | 0.1° | 0.1° |
| N5 | N1 | C5 | N4 | 0.2° | 0.0° |
| N1 | N5 | C1 | C4 | 110.1° | 89.9° |
| N1 | N5 | C1 | H1 | 9.9° | 150.0° |
| N1 | N5 | C1 | H1A | 129.9° | 30.0° |
| C1 | N5 | N3 | N4 | 179.7° | 180.0° |
| N5 | C1 | C4 | H1 | 120.0° | 120.0° |
| N5 | C1 | C4 | H1A | 120.0° | 120.0° |
| N5 | C1 | H1 | H1A | 119.8° | 120.0° |
| N5 | C1 | C4 | C10 | 156.5° | 90.1° |
| N5 | C1 | C4 | C19 | 23.7° | 90.0° |
| N5 | N3 | N4 | C5 | 0.0° | 0.0° |
| N3 | N5 | C1 | C4 | 69.5° | 90.0° |
| N3 | N5 | C1 | H1 | 170.5° | 30.0° |
| N3 | N5 | C1 | H1A | 50.5° | 150.0° |
| C4 | C1 | H1 | H1A | 119.8° | 120.0° |
| C1 | C4 | C10 | C15 | 179.7° | 179.9° |
| C1 | C4 | C10 | C19 | 179.9° | 179.9° |
| C1 | C4 | C10 | H10 | 0.3° | 0.1° |
| C1 | C4 | C19 | C17 | 179.7° | 179.9° |
| C1 | C4 | C19 | H19 | 0.3° | 0.1° |
| H1 | C1 | C4 | C10 | 83.5° | 29.9° |
| H1 | C1 | C4 | C19 | 96.3° | 149.9° |
| H1A | C1 | C4 | C10 | 36.5° | 150.0° |
| H1A | C1 | C4 | C19 | 143.7° | 29.9° |
| O1 | C21 | C17 | C15 | 180.0° | 179.8° |
| O1 | C21 | C15 | C10 | 179.7° | 179.8° |
| O1 | C21 | C15 | H15 | 0.3° | 0.3° |
| O1 | C21 | C17 | C19 | 179.6° | 179.8° |
| O1 | C21 | C17 | H17 | 0.3° | 0.3° |
| C21 | O1 | C13 | H13 | 180.0° | 60.0° |
| C21 | O1 | C13 | H13A | 60.0° | 59.9° |
| C21 | O1 | C13 | H13B | 60.0° | 180.0° |
| C17 | C21 | C15 | C10 | 0.2° | 0.0° |
| C17 | C21 | C15 | H15 | 179.7° | 179.9° |
| C21 | C17 | C19 | C4 | 0.2° | 0.0° |
| C21 | C17 | C19 | H17 | 180.0° | 180.0° |
| C21 | C17 | C19 | H19 | 179.8° | 180.0° |
| C17 | C21 | O1 | C13 | 168.4° | 0.2° |
| C21 | C15 | C10 | H15 | 180.0° | 179.9° |
| C21 | C15 | C10 | C4 | 0.0° | 0.0° |
| C21 | C15 | C10 | H10 | 180.0° | 180.0° |
| C15 | C21 | C17 | C19 | 0.3° | 0.0° |
| C15 | C21 | C17 | H17 | 179.7° | 180.0° |
| C15 | C21 | O1 | C13 | 11.5° | 180.0° |
| C15 | C10 | C4 | H10 | 180.0° | 180.0° |
| C15 | C10 | C4 | C19 | 0.2° | 0.1° |
| H15 | C15 | C10 | C4 | 180.0° | 180.0° |
| H15 | C15 | C10 | H10 | 0.0° | 0.1° |
| C10 | C4 | C19 | C17 | 0.1° | 0.0° |
| C10 | C4 | C19 | H19 | 179.9° | 180.0° |
| H10 | C10 | C4 | C19 | 179.8° | 180.0° |
| C4 | C19 | C17 | H19 | 180.0° | 180.0° |
| C4 | C19 | C17 | H17 | 179.9° | 180.0° |
| H19 | C19 | C17 | H17 | 0.1° | 0.0° |
| O1 | C13 | H13 | H13A | 120.0° | 119.9° |
| O1 | C13 | H13 | H13B | 120.0° | 120.0° |
| O1 | C13 | H13A | H13B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
