KEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O | sing | 1.43Å | 1.43Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C9 | sing | 1.36Å | 1.37Å | |
| C9 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.35Å | Aromatic |
| C15 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | N4 | sing | 1.36Å | 1.37Å | Aromatic |
| N5 | C14 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.75Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.48Å | |
| N4 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C2 | sing | 1.41Å | 1.42Å | |
| N2 | C11 | sing | 1.35Å | 1.38Å | |
| N3 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.51Å | |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| N | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O | C9 | 118.2° | 117.0° |
| O | C10 | H4 | 109.5° | 109.5° |
| O | C10 | H5 | 109.5° | 109.5° |
| O | C10 | H6 | 109.5° | 109.4° |
| C9 | C8 | C7 | 120.3° | 120.1° |
| C8 | C9 | O | 123.7° | 120.1° |
| C8 | C9 | C4 | 120.6° | 119.8° |
| C9 | C8 | H3 | 119.9° | 120.0° |
| C8 | C7 | C6 | 119.2° | 120.3° |
| C8 | C7 | H2 | 120.4° | 119.9° |
| C7 | C8 | H3 | 119.8° | 119.9° |
| O | C9 | C4 | 115.7° | 120.1° |
| C9 | C4 | C5 | 118.4° | 119.7° |
| C9 | C4 | C3 | 122.6° | 120.1° |
| C7 | C6 | C5 | 121.7° | 120.2° |
| C7 | C6 | CL | 119.3° | 119.9° |
| C6 | C7 | H2 | 120.4° | 119.8° |
| C15 | C16 | C17 | 118.6° | 119.4° |
| C16 | C15 | N5 | 124.5° | 120.1° |
| C16 | C15 | H9 | 117.8° | 120.0° |
| C15 | C16 | H10 | 120.7° | 120.3° |
| C16 | C17 | N4 | 117.6° | 119.1° |
| C17 | C16 | H10 | 120.7° | 120.3° |
| C16 | C17 | H11 | 121.2° | 120.5° |
| C15 | N5 | C14 | 115.5° | 120.9° |
| N5 | C15 | H9 | 117.8° | 120.0° |
| C17 | N4 | C14 | 121.2° | 119.7° |
| C17 | N4 | N3 | 126.8° | 132.2° |
| N4 | C17 | H11 | 121.2° | 120.4° |
| N5 | C14 | N4 | 122.6° | 120.8° |
| N5 | C14 | C12 | 131.2° | 132.5° |
| C5 | C6 | CL | 119.0° | 119.9° |
| C6 | C5 | C4 | 119.9° | 119.9° |
| C6 | C5 | H1 | 120.0° | 120.0° |
| C5 | C4 | C3 | 119.0° | 120.2° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| C4 | C3 | N1 | 118.6° | 125.9° |
| C4 | C3 | C2 | 130.5° | 126.0° |
| C14 | N4 | N3 | 112.0° | 108.1° |
| N4 | C14 | C12 | 106.1° | 106.7° |
| N4 | N3 | C13 | 104.5° | 109.5° |
| C14 | C12 | C11 | 125.9° | 126.5° |
| C14 | C12 | C13 | 104.4° | 106.9° |
| N1 | C3 | C2 | 110.9° | 108.1° |
| C3 | N1 | N | 104.3° | 108.2° |
| C3 | C2 | N2 | 127.6° | 126.1° |
| C3 | C2 | C1 | 103.6° | 107.8° |
| C2 | N2 | C11 | 125.6° | 120.0° |
| N2 | C2 | C1 | 128.8° | 126.1° |
| C2 | N2 | H8 | 117.2° | 120.0° |
| N2 | C11 | C12 | 115.8° | 120.0° |
| N2 | C11 | O1 | 122.9° | 120.0° |
| C11 | N2 | H8 | 117.2° | 120.0° |
| N3 | C13 | C12 | 113.0° | 108.7° |
| N3 | C13 | H7 | 123.5° | 125.7° |
| N1 | N | C1 | 113.1° | 108.1° |
| N1 | N | C | 119.4° | 126.0° |
| C2 | C1 | N | 108.1° | 107.8° |
| C2 | C1 | H12 | 126.0° | 126.2° |
| C11 | C12 | C13 | 129.7° | 126.5° |
| C12 | C11 | O1 | 121.3° | 120.0° |
| C12 | C13 | H7 | 123.6° | 125.6° |
| C1 | N | C | 127.5° | 125.9° |
| N | C1 | H12 | 126.0° | 126.1° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O | C9 | C8 | 13.4° | 0.1° |
| C10 | O | C9 | C4 | 167.9° | 179.5° |
| O | C10 | H4 | H5 | 120.0° | 120.0° |
| O | C10 | H4 | H6 | 120.0° | 120.0° |
| O | C10 | H5 | H6 | 120.0° | 119.9° |
| C9 | C8 | C7 | H3 | 180.0° | 179.6° |
| C8 | C9 | O | C4 | 178.8° | 179.4° |
| C9 | C8 | C7 | C6 | 0.1° | 0.2° |
| C8 | C9 | C4 | C5 | 0.4° | 0.6° |
| C8 | C9 | C4 | C3 | 179.8° | 179.8° |
| C9 | C8 | C7 | H2 | 179.9° | 179.7° |
| C7 | C8 | C9 | O | 178.9° | 179.9° |
| C7 | C8 | C9 | C4 | 0.2° | 0.5° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | CL | 178.3° | 179.9° |
| O | C9 | C4 | C5 | 179.3° | 180.0° |
| O | C9 | C4 | C3 | 1.4° | 0.4° |
| O | C9 | C8 | H3 | 1.1° | 0.5° |
| C9 | O | C10 | H4 | 180.0° | 59.9° |
| C9 | O | C10 | H5 | 60.0° | 180.0° |
| C9 | O | C10 | H6 | 60.0° | 60.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.3° |
| C9 | C4 | C5 | C3 | 179.4° | 179.6° |
| C9 | C4 | C3 | N1 | 127.9° | 47.6° |
| C9 | C4 | C3 | C2 | 48.8° | 132.4° |
| C9 | C4 | C5 | H1 | 179.7° | 179.7° |
| C4 | C9 | C8 | H3 | 179.8° | 179.9° |
| C7 | C6 | C5 | CL | 178.1° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 179.9° | 179.8° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C16 | C15 | N5 | H9 | 180.0° | 179.9° |
| C15 | C16 | C17 | N4 | 0.9° | 0.3° |
| C16 | C15 | N5 | C14 | 0.1° | 0.0° |
| C15 | C16 | C17 | H11 | 179.2° | 180.0° |
| C17 | C16 | C15 | N5 | 0.9° | 0.0° |
| C16 | C17 | N4 | H11 | 180.0° | 179.7° |
| C16 | C17 | N4 | C14 | 0.2° | 0.6° |
| C16 | C17 | N4 | N3 | 179.7° | 179.5° |
| C17 | C16 | C15 | H9 | 179.1° | 179.9° |
| C15 | N5 | C14 | N4 | 0.6° | 0.3° |
| C15 | N5 | C14 | C12 | 179.1° | 180.0° |
| N5 | C15 | C16 | H10 | 179.1° | 179.9° |
| C17 | N4 | C14 | N5 | 0.6° | 0.7° |
| C17 | N4 | C14 | N3 | 179.6° | 179.1° |
| C17 | N4 | C14 | C12 | 179.4° | 179.6° |
| C17 | N4 | N3 | C13 | 179.5° | 179.5° |
| N4 | C17 | C16 | H10 | 179.1° | 179.7° |
| N5 | C14 | N4 | C12 | 178.8° | 179.7° |
| N5 | C14 | N4 | N3 | 179.0° | 179.8° |
| N5 | C14 | C12 | C11 | 1.4° | 0.0° |
| N5 | C14 | C12 | C13 | 178.9° | 180.0° |
| C14 | N5 | C15 | H9 | 179.8° | 179.9° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.7° | 180.0° |
| C5 | C6 | C7 | H2 | 179.8° | 180.0° |
| CL | C6 | C5 | C4 | 178.1° | 180.0° |
| CL | C6 | C5 | H1 | 1.9° | 0.0° |
| CL | C6 | C7 | H2 | 1.7° | 0.0° |
| C5 | C4 | C3 | N1 | 51.5° | 132.7° |
| C5 | C4 | C3 | C2 | 131.8° | 47.3° |
| C4 | C3 | N1 | C2 | 177.3° | 180.0° |
| C4 | C3 | C2 | N2 | 4.8° | 0.0° |
| C4 | C3 | N1 | N | 177.0° | 180.0° |
| C4 | C3 | C2 | C1 | 176.0° | 180.0° |
| C3 | C4 | C5 | H1 | 0.3° | 0.1° |
| C14 | N4 | N3 | C13 | 0.1° | 0.5° |
| N4 | C14 | C12 | C11 | 177.3° | 179.7° |
| N4 | C14 | C12 | C13 | 0.3° | 0.3° |
| C14 | N4 | C17 | H11 | 179.8° | 179.7° |
| N3 | N4 | C14 | C12 | 0.2° | 0.5° |
| N4 | N3 | C13 | C12 | 0.1° | 0.3° |
| N4 | N3 | C13 | H7 | 179.9° | 179.7° |
| N3 | N4 | C17 | H11 | 0.3° | 0.8° |
| C14 | C12 | C11 | N2 | 0.1° | 180.0° |
| C14 | C12 | C13 | N3 | 0.2° | 0.0° |
| C14 | C12 | C11 | C13 | 176.9° | 180.0° |
| C14 | C12 | C11 | O1 | 178.2° | 0.0° |
| C14 | C12 | C13 | H7 | 179.8° | 180.0° |
| N1 | C3 | C2 | N2 | 178.3° | 180.0° |
| N1 | C3 | C2 | C1 | 0.8° | 0.0° |
| C3 | N1 | N | C1 | 0.3° | 0.0° |
| C3 | N1 | N | C | 178.5° | 180.0° |
| C3 | C2 | N2 | C1 | 178.9° | 180.0° |
| C3 | C2 | N2 | C11 | 169.9° | 174.0° |
| C2 | C3 | N1 | N | 0.3° | 0.0° |
| C3 | C2 | C1 | N | 1.0° | 0.0° |
| C3 | C2 | N2 | H8 | 10.1° | 6.0° |
| C3 | C2 | C1 | H12 | 179.0° | 180.0° |
| C2 | N2 | C11 | H8 | 180.0° | 180.0° |
| C2 | N2 | C11 | C12 | 179.4° | 180.0° |
| C2 | N2 | C11 | O1 | 1.3° | 0.0° |
| N2 | C2 | C1 | N | 178.1° | 180.0° |
| N2 | C2 | C1 | H12 | 1.9° | 0.0° |
| C11 | N2 | C2 | C1 | 9.0° | 6.0° |
| N2 | C11 | C12 | O1 | 178.1° | 180.0° |
| N2 | C11 | C12 | C13 | 176.8° | 0.0° |
| N3 | C13 | C12 | C11 | 177.2° | 180.0° |
| N3 | C13 | C12 | H7 | 180.0° | 180.0° |
| N1 | N | C1 | C2 | 0.9° | 0.0° |
| N1 | N | C1 | C | 178.7° | 180.0° |
| N1 | N | C1 | H12 | 179.1° | 180.0° |
| N1 | N | C | H13 | 0.0° | 90.0° |
| N1 | N | C | H14 | 120.0° | 149.9° |
| N1 | N | C | H15 | 120.0° | 30.0° |
| C2 | C1 | N | H12 | 180.0° | 180.0° |
| C2 | C1 | N | C | 177.8° | 180.0° |
| C1 | C2 | N2 | H8 | 171.0° | 174.0° |
| C11 | C12 | C13 | H7 | 2.8° | 0.0° |
| C12 | C11 | N2 | H8 | 0.6° | 0.0° |
| C13 | C12 | C11 | O1 | 1.3° | 180.0° |
| O1 | C11 | N2 | H8 | 178.7° | 180.0° |
| C1 | N | C | H13 | 178.6° | 90.0° |
| C1 | N | C | H14 | 58.6° | 30.0° |
| C1 | N | C | H15 | 61.4° | 150.0° |
| C | N | C1 | H12 | 2.2° | 0.0° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 119.9° |
| N | C | H14 | H15 | 120.0° | 119.9° |
| H2 | C7 | C8 | H3 | 0.1° | 0.2° |
| H4 | C10 | H5 | H6 | 119.9° | 120.0° |
| H9 | C15 | C16 | H10 | 0.9° | 0.0° |
| H10 | C16 | C17 | H11 | 0.8° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
