EK5
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 | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C9 | doub | 1.39Å | 1.47Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | CL | sing | 1.74Å | 1.74Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.37Å | |
| C11 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| N4 | C15 | sing | 1.46Å | 1.46Å | |
| N4 | C14 | sing | 1.35Å | 1.33Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C10 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.47Å | 1.48Å | |
| C12 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | O1 | doub | 1.22Å | 1.23Å | |
| C16 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.52Å | 1.51Å | |
| C21 | O2 | sing | 1.36Å | 1.38Å | |
| C19 | C20 | sing | 1.55Å | 1.52Å | |
| O2 | C20 | sing | 1.44Å | 1.46Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.6° | 120.1° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | C1 | 118.4° | 120.2° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.8° | 119.9° |
| C4 | C3 | C7 | 120.9° | 120.1° |
| C4 | C3 | C2 | 119.0° | 119.8° |
| C3 | C4 | H4 | 119.9° | 120.1° |
| C6 | C1 | C2 | 121.8° | 120.1° |
| C6 | C1 | CL | 119.1° | 119.9° |
| C1 | C6 | H6 | 120.8° | 119.9° |
| C7 | C3 | C2 | 120.1° | 120.1° |
| C3 | C7 | C8 | 123.7° | 126.4° |
| C3 | C7 | C9 | 132.2° | 126.3° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C3 | C2 | H3 | 120.1° | 120.1° |
| C7 | C8 | N1 | 112.6° | 108.6° |
| C8 | C7 | C9 | 104.0° | 107.3° |
| C7 | C8 | H7 | 123.7° | 125.7° |
| C8 | N1 | N2 | 105.1° | 109.0° |
| N1 | C8 | H7 | 123.7° | 125.7° |
| C7 | C9 | N2 | 104.0° | 107.0° |
| C7 | C9 | C10 | 132.1° | 126.5° |
| C2 | C1 | CL | 119.0° | 120.0° |
| C1 | C2 | H3 | 120.1° | 120.1° |
| N1 | N2 | C9 | 114.3° | 108.2° |
| N1 | N2 | H1 | 122.9° | 126.0° |
| N2 | C9 | C10 | 123.6° | 126.6° |
| C9 | N2 | H1 | 122.9° | 125.9° |
| C9 | C10 | C11 | 124.2° | 126.4° |
| C9 | C10 | C13 | 129.6° | 126.3° |
| C10 | C11 | C12 | 107.1° | 107.1° |
| C11 | C10 | C13 | 106.0° | 107.2° |
| C10 | C11 | H8 | 126.4° | 126.5° |
| C11 | C12 | C14 | 131.2° | 125.9° |
| C11 | C12 | N3 | 109.0° | 108.2° |
| C12 | C11 | H8 | 126.5° | 126.4° |
| C15 | N4 | C14 | 122.9° | 120.0° |
| N4 | C15 | C16 | 114.1° | 109.5° |
| C15 | N4 | H10 | 118.5° | 120.0° |
| N4 | C15 | H12 | 108.3° | 109.5° |
| N4 | C15 | H11 | 108.3° | 109.5° |
| N4 | C14 | C12 | 116.3° | 120.0° |
| N4 | C14 | O1 | 122.8° | 120.0° |
| C14 | N4 | H10 | 118.6° | 120.0° |
| C15 | C16 | C23 | 121.4° | 120.2° |
| C15 | C16 | C17 | 120.3° | 120.1° |
| C16 | C15 | H12 | 108.3° | 109.4° |
| C16 | C15 | H11 | 108.3° | 109.5° |
| C10 | C13 | N3 | 109.7° | 108.3° |
| C10 | C13 | H9 | 125.1° | 125.9° |
| C14 | C12 | N3 | 119.7° | 125.9° |
| C12 | C14 | O1 | 120.9° | 120.0° |
| C12 | N3 | C13 | 108.2° | 109.1° |
| C12 | N3 | H2 | 125.9° | 125.5° |
| C23 | C16 | C17 | 118.3° | 119.7° |
| C16 | C23 | C22 | 121.5° | 120.4° |
| C16 | C23 | H19 | 119.2° | 119.8° |
| C16 | C17 | C18 | 121.0° | 120.0° |
| C16 | C17 | H13 | 119.5° | 120.0° |
| C13 | N3 | H2 | 125.9° | 125.4° |
| N3 | C13 | H9 | 125.1° | 125.8° |
| C23 | C22 | C21 | 118.3° | 120.3° |
| C22 | C23 | H19 | 119.2° | 119.8° |
| C23 | C22 | H18 | 120.9° | 119.8° |
| C17 | C18 | C21 | 119.2° | 120.8° |
| C17 | C18 | C19 | 129.3° | 132.1° |
| C18 | C17 | H13 | 119.5° | 120.0° |
| C22 | C21 | C18 | 121.6° | 118.8° |
| C22 | C21 | O2 | 128.3° | 129.9° |
| C21 | C22 | H18 | 120.8° | 119.9° |
| C21 | C18 | C19 | 111.5° | 107.0° |
| C18 | C21 | O2 | 110.1° | 111.2° |
| C18 | C19 | C20 | 101.1° | 101.9° |
| C18 | C19 | H15 | 111.5° | 110.9° |
| C18 | C19 | H14 | 111.5° | 111.0° |
| C21 | O2 | C20 | 109.6° | 109.3° |
| C19 | C20 | O2 | 107.8° | 102.8° |
| C19 | C20 | H17 | 109.9° | 110.7° |
| C19 | C20 | H16 | 109.9° | 110.9° |
| C20 | C19 | H15 | 111.5° | 111.0° |
| C20 | C19 | H14 | 111.5° | 111.0° |
| O2 | C20 | H17 | 109.9° | 110.8° |
| O2 | C20 | H16 | 109.9° | 110.8° |
| H12 | C15 | H11 | 109.5° | 109.5° |
| H17 | C20 | H16 | 109.5° | 110.7° |
| H15 | C19 | H14 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.2° |
| C5 | C4 | C3 | C7 | 178.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.3° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| C6 | C5 | C4 | C3 | 0.9° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C5 | C6 | C1 | C2 | 0.8° | 0.2° |
| C5 | C6 | C1 | CL | 177.0° | 179.9° |
| C6 | C5 | C4 | H4 | 179.1° | 179.9° |
| C4 | C3 | C7 | C2 | 178.6° | 179.8° |
| C4 | C3 | C7 | C8 | 49.5° | 124.1° |
| C4 | C3 | C7 | C9 | 135.6° | 56.3° |
| C4 | C3 | C2 | C1 | 1.6° | 0.2° |
| C4 | C3 | C2 | H3 | 178.4° | 179.7° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 2.0° | 0.0° |
| C6 | C1 | C2 | CL | 177.8° | 179.7° |
| C6 | C1 | C2 | H3 | 178.1° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C3 | C7 | C8 | C9 | 176.1° | 179.6° |
| C3 | C7 | C8 | N1 | 175.8° | 180.0° |
| C7 | C3 | C2 | C1 | 177.0° | 180.0° |
| C3 | C7 | C9 | N2 | 173.6° | 180.0° |
| C3 | C7 | C9 | C10 | 0.4° | 0.3° |
| C3 | C7 | C8 | H7 | 4.2° | 0.4° |
| C7 | C3 | C2 | H3 | 3.0° | 0.0° |
| C7 | C3 | C4 | H4 | 1.6° | 0.0° |
| C2 | C3 | C7 | C8 | 131.9° | 55.6° |
| C2 | C3 | C7 | C9 | 43.0° | 123.9° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | CL | 175.8° | 179.7° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C7 | C8 | N1 | H7 | 180.0° | 179.7° |
| C7 | C8 | N1 | N2 | 1.5° | 0.2° |
| C8 | C7 | C9 | N2 | 2.0° | 0.4° |
| C8 | C7 | C9 | C10 | 175.3° | 179.9° |
| N1 | C8 | C7 | C9 | 0.3° | 0.4° |
| C8 | N1 | N2 | C9 | 3.0° | 0.0° |
| C8 | N1 | N2 | H1 | 177.0° | 180.0° |
| C7 | C9 | N2 | N1 | 3.2° | 0.2° |
| C7 | C9 | N2 | C10 | 174.0° | 179.8° |
| C7 | C9 | C10 | C11 | 19.7° | 46.7° |
| C7 | C9 | C10 | C13 | 154.1° | 133.5° |
| C7 | C9 | N2 | H1 | 176.9° | 179.7° |
| C9 | C7 | C8 | H7 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| CL | C1 | C2 | H3 | 4.1° | 0.3° |
| CL | C1 | C6 | H6 | 3.0° | 0.3° |
| N1 | N2 | C9 | H1 | 180.0° | 180.0° |
| N1 | N2 | C9 | C10 | 177.2° | 180.0° |
| N2 | N1 | C8 | H7 | 178.5° | 179.9° |
| N2 | C9 | C10 | C11 | 168.1° | 133.6° |
| N2 | C9 | C10 | C13 | 18.0° | 46.2° |
| C9 | C10 | C11 | C13 | 175.1° | 179.8° |
| C9 | C10 | C11 | C12 | 177.0° | 180.0° |
| C9 | C10 | C13 | N3 | 176.8° | 179.8° |
| C9 | C10 | C11 | H8 | 3.0° | 0.0° |
| C9 | C10 | C13 | H9 | 3.2° | 0.0° |
| C10 | C9 | N2 | H1 | 2.8° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 176.4° | 179.9° |
| C10 | C11 | C12 | N3 | 1.1° | 0.2° |
| C11 | C10 | C13 | N3 | 2.1° | 0.0° |
| C11 | C10 | C13 | H9 | 177.9° | 179.8° |
| C11 | C12 | C14 | N4 | 0.8° | 180.0° |
| C12 | C11 | C10 | C13 | 2.0° | 0.1° |
| C11 | C12 | C14 | N3 | 177.4° | 179.8° |
| C11 | C12 | C14 | O1 | 177.4° | 0.2° |
| C11 | C12 | N3 | C13 | 0.1° | 0.2° |
| C11 | C12 | N3 | H2 | 179.9° | 179.7° |
| C15 | N4 | C14 | H10 | 180.0° | 180.0° |
| N4 | C15 | C16 | H12 | 120.7° | 120.0° |
| N4 | C15 | C16 | H11 | 120.7° | 120.0° |
| C15 | N4 | C14 | C12 | 170.7° | 179.8° |
| C15 | N4 | C14 | O1 | 11.2° | 0.0° |
| N4 | C15 | C16 | C23 | 34.7° | 90.0° |
| N4 | C15 | C16 | C17 | 146.2° | 90.3° |
| N4 | C15 | H12 | H11 | 117.9° | 120.0° |
| C14 | N4 | C15 | C16 | 74.2° | 180.0° |
| N4 | C14 | C12 | O1 | 178.2° | 179.8° |
| N4 | C14 | C12 | N3 | 178.2° | 0.2° |
| C14 | N4 | C15 | H12 | 165.1° | 60.0° |
| C14 | N4 | C15 | H11 | 46.5° | 60.0° |
| C15 | C16 | C23 | C17 | 179.1° | 179.7° |
| C15 | C16 | C23 | C22 | 178.8° | 179.9° |
| C15 | C16 | C17 | C18 | 178.1° | 179.7° |
| C16 | C15 | N4 | H10 | 105.8° | 0.0° |
| C16 | C15 | H12 | H11 | 117.9° | 120.0° |
| C15 | C16 | C23 | H19 | 1.2° | 0.3° |
| C15 | C16 | C17 | H13 | 1.9° | 0.0° |
| C10 | C13 | N3 | C12 | 1.4° | 0.1° |
| C10 | C13 | N3 | H9 | 180.0° | 179.9° |
| C13 | C10 | C11 | H8 | 178.0° | 179.9° |
| C10 | C13 | N3 | H2 | 178.6° | 179.8° |
| C14 | C12 | N3 | C13 | 178.0° | 180.0° |
| C12 | C14 | N4 | H10 | 9.3° | 0.2° |
| C14 | C12 | C11 | H8 | 3.6° | 0.0° |
| C14 | C12 | N3 | H2 | 2.0° | 0.1° |
| N3 | C12 | C14 | O1 | 0.0° | 180.0° |
| C12 | N3 | C13 | H2 | 180.0° | 179.9° |
| N3 | C12 | C11 | H8 | 178.8° | 179.8° |
| C12 | N3 | C13 | H9 | 178.6° | 180.0° |
| O1 | C14 | N4 | H10 | 168.9° | 180.0° |
| C16 | C23 | C22 | H19 | 180.0° | 179.9° |
| C23 | C16 | C17 | C18 | 1.0° | 0.6° |
| C16 | C23 | C22 | C21 | 0.6° | 0.0° |
| C23 | C16 | C15 | H12 | 85.9° | 30.0° |
| C23 | C16 | C15 | H11 | 155.4° | 150.0° |
| C16 | C23 | C22 | H18 | 179.4° | 179.9° |
| C23 | C16 | C17 | H13 | 179.0° | 179.7° |
| C17 | C16 | C23 | C22 | 0.3° | 0.2° |
| C16 | C17 | C18 | H13 | 180.0° | 179.7° |
| C16 | C17 | C18 | C21 | 0.9° | 0.9° |
| C16 | C17 | C18 | C19 | 176.9° | 179.3° |
| C17 | C16 | C15 | H12 | 93.1° | 149.7° |
| C17 | C16 | C15 | H11 | 25.5° | 29.7° |
| C17 | C16 | C23 | H19 | 179.7° | 179.9° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C18 | 0.8° | 0.2° |
| C23 | C22 | C21 | O2 | 177.6° | 179.4° |
| C17 | C18 | C21 | C22 | 0.1° | 0.6° |
| C17 | C18 | C21 | C19 | 178.1° | 179.9° |
| C17 | C18 | C21 | O2 | 178.6° | 179.0° |
| C17 | C18 | C19 | C20 | 179.8° | 164.6° |
| C17 | C18 | C19 | H15 | 61.2° | 46.4° |
| C17 | C18 | C19 | H14 | 61.6° | 77.2° |
| C22 | C21 | C18 | O2 | 178.7° | 179.7° |
| C22 | C21 | C18 | C19 | 178.2° | 179.5° |
| C22 | C21 | O2 | C20 | 179.9° | 161.5° |
| C21 | C22 | C23 | H19 | 179.4° | 179.8° |
| C21 | C18 | C19 | C20 | 1.9° | 15.5° |
| C18 | C21 | O2 | C20 | 1.3° | 18.8° |
| C18 | C21 | C22 | H18 | 179.2° | 179.9° |
| C21 | C18 | C19 | H15 | 116.7° | 133.7° |
| C21 | C18 | C19 | H14 | 120.6° | 102.7° |
| C21 | C18 | C17 | H13 | 179.1° | 179.5° |
| C19 | C18 | C21 | O2 | 0.5° | 0.9° |
| C18 | C19 | C20 | H15 | 118.6° | 118.1° |
| C18 | C19 | C20 | H14 | 118.6° | 118.2° |
| C18 | C19 | C20 | O2 | 2.6° | 25.3° |
| C18 | C19 | C20 | H17 | 122.3° | 93.0° |
| C18 | C19 | C20 | H16 | 117.1° | 143.7° |
| C18 | C19 | H15 | H14 | 123.9° | 123.8° |
| C19 | C18 | C17 | H13 | 3.2° | 0.4° |
| C21 | O2 | C20 | C19 | 2.5° | 27.7° |
| O2 | C21 | C22 | H18 | 2.4° | 0.6° |
| C21 | O2 | C20 | H17 | 122.3° | 90.6° |
| C21 | O2 | C20 | H16 | 117.2° | 146.2° |
| C19 | C20 | O2 | H17 | 119.7° | 118.3° |
| C19 | C20 | O2 | H16 | 119.7° | 118.5° |
| C19 | C20 | H17 | H16 | 120.8° | 123.4° |
| C20 | C19 | H15 | H14 | 123.9° | 123.7° |
| O2 | C20 | H17 | H16 | 120.8° | 123.3° |
| O2 | C20 | C19 | H15 | 116.0° | 143.5° |
| O2 | C20 | C19 | H14 | 121.2° | 92.9° |
| H10 | N4 | C15 | H12 | 14.9° | 120.0° |
| H10 | N4 | C15 | H11 | 133.5° | 120.0° |
| H19 | C23 | C22 | H18 | 0.6° | 0.2° |
| H17 | C20 | C19 | H15 | 3.7° | 25.1° |
| H17 | C20 | C19 | H14 | 119.0° | 148.8° |
| H16 | C20 | C19 | H15 | 124.3° | 98.1° |
| H16 | C20 | C19 | H14 | 1.5° | 25.6° |
| H2 | N3 | C13 | H9 | 1.4° | 0.0° |
| H4 | C4 | C5 | H5 | 0.9° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
