EK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C16 | sing | 1.43Å | 1.43Å | |
| O2 | C17 | sing | 1.43Å | 1.43Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | N4 | sing | 1.47Å | 1.47Å | |
| C15 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C14 | sing | 1.35Å | 1.36Å | |
| C14 | O1 | doub | 1.22Å | 1.22Å | |
| C14 | C12 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.40Å | |
| N1 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C7 | doub | 1.39Å | 1.51Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.48Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | CL2 | sing | 1.74Å | 1.75Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O2 | C17 | 112.0° | 114.1° |
| O2 | C16 | C15 | 112.9° | 109.3° |
| O2 | C16 | H11 | 108.6° | 109.5° |
| O2 | C16 | H12 | 108.6° | 109.5° |
| O2 | C17 | C18 | 112.4° | 109.2° |
| O2 | C17 | H14 | 108.7° | 109.5° |
| O2 | C17 | H13 | 108.7° | 109.6° |
| C16 | C15 | N4 | 110.0° | 108.6° |
| C15 | C16 | H11 | 108.6° | 109.6° |
| C15 | C16 | H12 | 108.6° | 109.4° |
| C16 | C15 | H10 | 109.3° | 109.7° |
| C16 | C15 | H9 | 109.4° | 109.6° |
| C17 | C18 | N4 | 110.7° | 108.4° |
| C17 | C18 | H16 | 109.2° | 109.7° |
| C17 | C18 | H15 | 109.2° | 109.7° |
| C18 | C17 | H14 | 108.7° | 109.4° |
| C18 | C17 | H13 | 108.7° | 109.5° |
| C18 | N4 | C15 | 112.1° | 118.1° |
| C18 | N4 | C14 | 117.7° | 121.0° |
| N4 | C18 | H16 | 109.1° | 109.6° |
| N4 | C18 | H15 | 109.2° | 109.6° |
| C15 | N4 | C14 | 130.2° | 121.0° |
| N4 | C15 | H10 | 109.3° | 109.8° |
| N4 | C15 | H9 | 109.3° | 109.4° |
| N4 | C14 | O1 | 122.4° | 120.0° |
| N4 | C14 | C12 | 118.9° | 120.0° |
| O1 | C14 | C12 | 118.2° | 120.0° |
| C14 | C12 | C11 | 129.8° | 125.8° |
| C14 | C12 | N3 | 120.4° | 125.9° |
| C11 | C12 | N3 | 109.7° | 108.3° |
| C12 | C11 | C10 | 106.6° | 107.1° |
| C12 | C11 | H7 | 126.7° | 126.5° |
| C12 | N3 | C13 | 106.8° | 109.1° |
| C12 | N3 | H2 | 126.6° | 125.5° |
| C11 | C10 | C13 | 105.6° | 107.2° |
| C11 | C10 | C9 | 126.7° | 126.4° |
| C10 | C11 | H7 | 126.7° | 126.5° |
| N1 | N2 | C9 | 113.3° | 108.0° |
| N2 | N1 | C8 | 105.4° | 109.1° |
| N1 | N2 | H1 | 123.3° | 126.0° |
| N2 | C9 | C10 | 124.8° | 126.5° |
| N2 | C9 | C7 | 105.3° | 107.0° |
| C9 | N2 | H1 | 123.3° | 126.0° |
| N3 | C13 | C10 | 111.2° | 108.4° |
| C13 | N3 | H2 | 126.6° | 125.4° |
| N3 | C13 | H8 | 124.4° | 125.8° |
| C13 | C10 | C9 | 127.6° | 126.4° |
| C10 | C13 | H8 | 124.4° | 125.8° |
| C10 | C9 | C7 | 129.7° | 126.5° |
| N1 | C8 | C7 | 115.1° | 108.6° |
| N1 | C8 | H6 | 122.5° | 125.7° |
| C9 | C7 | C8 | 100.9° | 107.3° |
| C9 | C7 | C3 | 125.5° | 126.3° |
| C8 | C7 | C3 | 132.7° | 126.4° |
| C7 | C8 | H6 | 122.4° | 125.7° |
| C7 | C3 | C2 | 120.5° | 120.2° |
| C7 | C3 | C4 | 119.6° | 120.1° |
| C2 | C3 | C4 | 119.6° | 119.7° |
| C3 | C2 | C1 | 119.3° | 119.9° |
| C3 | C2 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.0° | 119.9° |
| C3 | C4 | H4 | 120.5° | 120.0° |
| C2 | C1 | C6 | 121.9° | 120.2° |
| C2 | C1 | CL1 | 118.8° | 120.0° |
| C1 | C2 | H3 | 120.4° | 120.0° |
| C4 | C5 | C6 | 122.4° | 120.2° |
| C4 | C5 | CL2 | 118.4° | 119.9° |
| C5 | C4 | H4 | 120.5° | 120.1° |
| C6 | C1 | CL1 | 119.2° | 119.9° |
| C1 | C6 | C5 | 117.7° | 120.2° |
| C1 | C6 | H5 | 121.1° | 120.0° |
| C6 | C5 | CL2 | 119.2° | 119.9° |
| C5 | C6 | H5 | 121.1° | 119.9° |
| H16 | C18 | H15 | 109.5° | 109.7° |
| H14 | C17 | H13 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H10 | C15 | H9 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C16 | C15 | H11 | 120.5° | 120.1° |
| O2 | C16 | C15 | H12 | 120.5° | 119.9° |
| C16 | O2 | C17 | C18 | 41.7° | 62.6° |
| O2 | C16 | C15 | N4 | 62.1° | 52.0° |
| C16 | O2 | C17 | H14 | 162.1° | 177.6° |
| C16 | O2 | C17 | H13 | 78.7° | 57.4° |
| O2 | C16 | H11 | H12 | 118.4° | 120.1° |
| O2 | C16 | C15 | H10 | 58.0° | 172.1° |
| O2 | C16 | C15 | H9 | 177.8° | 67.4° |
| C17 | O2 | C16 | C15 | 18.2° | 62.4° |
| O2 | C17 | C18 | H14 | 120.4° | 119.9° |
| O2 | C17 | C18 | H13 | 120.4° | 120.1° |
| O2 | C17 | C18 | N4 | 62.0° | 52.3° |
| O2 | C17 | C18 | H16 | 58.2° | 67.4° |
| O2 | C17 | C18 | H15 | 177.8° | 172.0° |
| O2 | C17 | H14 | H13 | 118.7° | 120.2° |
| C17 | O2 | C16 | H11 | 138.7° | 177.5° |
| C17 | O2 | C16 | H12 | 102.3° | 57.4° |
| C16 | C15 | N4 | C18 | 40.4° | 50.2° |
| C16 | C15 | N4 | H10 | 120.1° | 120.0° |
| C16 | C15 | N4 | H9 | 120.1° | 119.6° |
| C16 | C15 | N4 | C14 | 141.2° | 129.5° |
| C15 | C16 | H11 | H12 | 118.4° | 120.0° |
| C16 | C15 | H10 | H9 | 119.7° | 120.5° |
| C17 | C18 | N4 | H16 | 120.2° | 119.7° |
| C17 | C18 | N4 | H15 | 120.2° | 119.8° |
| C17 | C18 | N4 | C15 | 16.6° | 50.2° |
| C17 | C18 | N4 | C14 | 162.0° | 129.4° |
| C17 | C18 | H16 | H15 | 119.4° | 120.6° |
| C18 | C17 | H14 | H13 | 118.7° | 120.0° |
| C18 | N4 | C15 | C14 | 178.4° | 179.7° |
| C18 | N4 | C14 | O1 | 4.1° | 173.2° |
| C18 | N4 | C14 | C12 | 175.9° | 7.1° |
| N4 | C18 | H16 | H15 | 119.4° | 120.5° |
| N4 | C18 | C17 | H14 | 177.6° | 172.2° |
| N4 | C18 | C17 | H13 | 58.4° | 67.7° |
| C18 | N4 | C15 | H10 | 79.6° | 170.1° |
| C18 | N4 | C15 | H9 | 160.6° | 69.4° |
| C15 | N4 | C14 | O1 | 177.6° | 6.5° |
| C15 | N4 | C14 | C12 | 5.8° | 173.2° |
| C15 | N4 | C18 | H16 | 103.6° | 69.4° |
| C15 | N4 | C18 | H15 | 136.8° | 170.0° |
| N4 | C15 | C16 | H11 | 177.4° | 172.1° |
| N4 | C15 | C16 | H12 | 58.4° | 67.8° |
| N4 | C15 | H10 | H9 | 119.7° | 120.2° |
| N4 | C14 | O1 | C12 | 171.9° | 179.7° |
| N4 | C14 | C12 | C11 | 39.2° | 157.8° |
| N4 | C14 | C12 | N3 | 141.3° | 21.8° |
| C14 | N4 | C18 | H16 | 77.8° | 110.9° |
| C14 | N4 | C18 | H15 | 41.8° | 9.7° |
| C14 | N4 | C15 | H10 | 98.7° | 9.6° |
| C14 | N4 | C15 | H9 | 21.1° | 110.9° |
| O1 | C14 | C12 | C11 | 148.6° | 22.5° |
| O1 | C14 | C12 | N3 | 30.9° | 157.9° |
| C14 | C12 | C11 | N3 | 179.5° | 179.6° |
| C14 | C12 | C11 | C10 | 178.8° | 179.9° |
| C14 | C12 | N3 | C13 | 179.0° | 179.9° |
| C14 | C12 | C11 | H7 | 1.2° | 0.2° |
| C14 | C12 | N3 | H2 | 1.0° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C11 | C12 | N3 | C13 | 1.4° | 0.3° |
| C12 | C11 | C10 | C13 | 1.3° | 0.2° |
| C12 | C11 | C10 | C9 | 176.3° | 180.0° |
| C11 | C12 | N3 | H2 | 178.6° | 179.7° |
| N3 | C12 | C11 | C10 | 1.7° | 0.3° |
| C12 | N3 | C13 | H2 | 180.0° | 180.0° |
| C12 | N3 | C13 | C10 | 0.5° | 0.2° |
| N3 | C12 | C11 | H7 | 178.3° | 179.8° |
| C12 | N3 | C13 | H8 | 179.5° | 180.0° |
| C11 | C10 | C9 | N2 | 37.9° | 44.7° |
| C11 | C10 | C13 | N3 | 0.5° | 0.0° |
| C11 | C10 | C13 | C9 | 177.6° | 179.9° |
| C11 | C10 | C9 | C7 | 148.1° | 135.0° |
| C11 | C10 | C13 | H8 | 179.5° | 179.8° |
| N1 | N2 | C9 | H1 | 180.0° | 180.0° |
| N1 | N2 | C9 | C10 | 174.5° | 180.0° |
| N1 | N2 | C9 | C7 | 0.7° | 0.3° |
| N2 | N1 | C8 | C7 | 1.2° | 0.3° |
| N2 | N1 | C8 | H6 | 178.8° | 180.0° |
| N2 | C9 | C10 | C13 | 139.2° | 135.5° |
| N2 | C9 | C10 | C7 | 174.0° | 179.6° |
| C9 | N2 | N1 | C8 | 0.2° | 0.0° |
| N2 | C9 | C7 | C8 | 1.2° | 0.5° |
| N2 | C9 | C7 | C3 | 171.7° | 179.8° |
| N3 | C13 | C10 | H8 | 180.0° | 179.8° |
| N3 | C13 | C10 | C9 | 177.1° | 179.9° |
| C13 | C10 | C9 | C7 | 34.8° | 44.9° |
| C13 | C10 | C11 | H7 | 178.7° | 179.9° |
| C10 | C13 | N3 | H2 | 179.5° | 179.8° |
| C10 | C9 | C7 | C8 | 173.7° | 179.8° |
| C10 | C9 | C7 | C3 | 3.2° | 0.1° |
| C9 | C10 | C11 | H7 | 3.7° | 0.0° |
| C9 | C10 | C13 | H8 | 2.9° | 0.0° |
| C10 | C9 | N2 | H1 | 5.4° | 0.0° |
| N1 | C8 | C7 | C9 | 1.5° | 0.5° |
| N1 | C8 | C7 | H6 | 180.0° | 179.7° |
| N1 | C8 | C7 | C3 | 170.9° | 179.7° |
| C8 | N1 | N2 | H1 | 179.8° | 180.0° |
| C9 | C7 | C8 | C3 | 169.5° | 179.8° |
| C9 | C7 | C3 | C2 | 140.8° | 129.9° |
| C9 | C7 | C3 | C4 | 45.8° | 50.3° |
| C7 | C9 | N2 | H1 | 179.4° | 179.7° |
| C9 | C7 | C8 | H6 | 178.5° | 179.8° |
| C8 | C7 | C3 | C2 | 26.4° | 49.8° |
| C8 | C7 | C3 | C4 | 147.0° | 129.9° |
| C7 | C3 | C2 | C4 | 173.4° | 179.7° |
| C7 | C3 | C2 | C1 | 175.2° | 179.9° |
| C7 | C3 | C4 | C5 | 176.5° | 179.9° |
| C3 | C7 | C8 | H6 | 9.1° | 0.0° |
| C7 | C3 | C2 | H3 | 4.8° | 0.0° |
| C7 | C3 | C4 | H4 | 3.5° | 0.1° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.0° | 0.2° |
| C3 | C2 | C1 | C6 | 0.5° | 0.1° |
| C3 | C2 | C1 | CL1 | 178.3° | 180.0° |
| C2 | C3 | C4 | H4 | 177.0° | 179.8° |
| C4 | C3 | C2 | C1 | 1.8° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C3 | C4 | C5 | CL2 | 176.5° | 179.9° |
| C4 | C3 | C2 | H3 | 178.2° | 179.7° |
| C2 | C1 | C6 | CL1 | 178.9° | 179.9° |
| C2 | C1 | C6 | C5 | 1.6° | 0.3° |
| C2 | C1 | C6 | H5 | 178.4° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.3° |
| C4 | C5 | C6 | CL2 | 178.5° | 179.9° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C1 | C6 | C5 | CL2 | 178.7° | 179.8° |
| C6 | C1 | C2 | H3 | 179.5° | 180.0° |
| CL1 | C1 | C6 | C5 | 177.3° | 179.8° |
| CL1 | C1 | C2 | H3 | 1.6° | 0.1° |
| CL1 | C1 | C6 | H5 | 2.7° | 0.1° |
| C6 | C5 | C4 | H4 | 178.0° | 180.0° |
| CL2 | C5 | C4 | H4 | 3.5° | 0.1° |
| CL2 | C5 | C6 | H5 | 1.3° | 0.1° |
| H16 | C18 | C17 | H14 | 62.2° | 52.5° |
| H16 | C18 | C17 | H13 | 178.6° | 172.6° |
| H15 | C18 | C17 | H14 | 57.4° | 68.1° |
| H15 | C18 | C17 | H13 | 61.8° | 52.0° |
| H11 | C16 | C15 | H10 | 62.5° | 67.9° |
| H11 | C16 | C15 | H9 | 57.3° | 52.7° |
| H12 | C16 | C15 | H10 | 178.5° | 52.2° |
| H12 | C16 | C15 | H9 | 61.7° | 172.7° |
| H2 | N3 | C13 | H8 | 0.5° | 0.0° |
