KE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.51Å | |
| C1 | N8 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C5 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | N6 | sing | 1.35Å | 1.37Å | |
| C3 | O12 | doub | 1.22Å | 1.23Å | |
| N4 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| N4 | C17 | sing | 1.47Å | 1.48Å | |
| C5 | N6 | sing | 1.40Å | 1.39Å | |
| C5 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| N8 | C19 | doub | 1.31Å | 1.35Å | Aromatic |
| C9 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | N11 | sing | 1.39Å | 1.39Å | |
| N11 | C15 | sing | 1.40Å | 1.41Å | |
| N13 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| N13 | C18 | sing | 1.32Å | 1.33Å | Aromatic |
| N14 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| N14 | C21 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C23 | sing | 1.53Å | 1.52Å | |
| C17 | C24 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C25 | sing | 1.51Å | 1.50Å | |
| C7 | H27 | sing | 1.08Å | 1.08Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.08Å | 1.08Å | |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| N11 | H29 | sing | 0.97Å | 1.00Å | |
| C16 | H30 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C1 | C3 | 123.1° | 119.8° |
| C9 | C1 | N8 | 121.5° | 120.4° |
| C1 | C9 | C16 | 118.0° | 118.9° |
| C1 | C9 | N11 | 120.0° | 120.6° |
| C3 | C1 | N8 | 115.3° | 119.8° |
| C1 | C3 | N6 | 114.6° | 120.0° |
| C1 | C3 | O12 | 122.5° | 120.0° |
| C1 | N8 | C19 | 119.4° | 121.7° |
| N4 | N2 | C5 | 103.9° | 108.2° |
| N2 | N4 | C10 | 112.2° | 108.0° |
| N2 | N4 | C17 | 120.0° | 126.0° |
| N2 | C5 | N6 | 116.1° | 126.0° |
| N2 | C5 | C7 | 112.5° | 108.0° |
| N6 | C3 | O12 | 122.7° | 120.0° |
| C3 | N6 | C5 | 126.8° | 120.0° |
| C3 | N6 | H26 | 116.6° | 120.0° |
| C10 | N4 | C17 | 127.7° | 126.0° |
| N4 | C10 | C7 | 107.3° | 107.9° |
| N4 | C10 | H28 | 126.3° | 126.1° |
| N4 | C17 | C23 | 110.6° | 109.4° |
| N4 | C17 | C24 | 110.0° | 109.5° |
| N4 | C17 | H31 | 108.2° | 109.5° |
| N6 | C5 | C7 | 131.4° | 126.0° |
| C5 | N6 | H26 | 116.6° | 120.1° |
| C5 | C7 | C10 | 104.1° | 107.9° |
| C5 | C7 | H27 | 128.0° | 126.0° |
| C10 | C7 | H27 | 128.0° | 126.1° |
| C7 | C10 | H28 | 126.4° | 126.0° |
| N8 | C19 | C20 | 121.8° | 121.1° |
| N8 | C19 | C25 | 116.6° | 119.5° |
| C16 | C9 | N11 | 122.0° | 120.5° |
| C9 | C16 | C20 | 119.5° | 118.4° |
| C9 | C16 | H30 | 120.2° | 120.8° |
| C9 | N11 | C15 | 130.3° | 120.0° |
| C9 | N11 | H29 | 114.9° | 120.0° |
| N11 | C15 | C22 | 127.8° | 120.9° |
| N11 | C15 | C21 | 116.8° | 120.9° |
| C15 | N11 | H29 | 114.9° | 120.0° |
| C22 | N13 | C18 | 115.4° | 120.9° |
| N13 | C22 | C15 | 123.1° | 119.0° |
| N13 | C22 | H35 | 118.5° | 120.5° |
| N13 | C18 | N14 | 127.2° | 121.9° |
| N13 | C18 | H32 | 116.4° | 119.0° |
| C18 | N14 | C21 | 115.7° | 120.9° |
| N14 | C18 | H32 | 116.4° | 119.0° |
| N14 | C21 | C15 | 123.1° | 119.0° |
| N14 | C21 | H34 | 118.4° | 120.5° |
| C22 | C15 | C21 | 115.4° | 118.3° |
| C15 | C22 | H35 | 118.4° | 120.5° |
| C15 | C21 | H34 | 118.5° | 120.5° |
| C16 | C20 | C19 | 119.8° | 119.5° |
| C16 | C20 | H33 | 120.1° | 120.3° |
| C20 | C16 | H30 | 120.3° | 120.8° |
| C23 | C17 | C24 | 112.5° | 109.5° |
| C23 | C17 | H31 | 107.6° | 109.5° |
| C17 | C23 | H36 | 109.5° | 109.5° |
| C17 | C23 | H37 | 109.5° | 109.5° |
| C17 | C23 | H38 | 109.5° | 109.5° |
| C24 | C17 | H31 | 107.7° | 109.5° |
| C17 | C24 | H40 | 109.5° | 109.5° |
| C17 | C24 | H41 | 109.5° | 109.4° |
| C17 | C24 | H39 | 109.5° | 109.5° |
| C20 | C19 | C25 | 121.5° | 119.5° |
| C19 | C20 | H33 | 120.1° | 120.2° |
| C19 | C25 | H42 | 109.5° | 109.5° |
| C19 | C25 | H44 | 109.5° | 109.5° |
| C19 | C25 | H43 | 109.5° | 109.5° |
| H40 | C24 | H41 | 109.5° | 109.5° |
| H40 | C24 | H39 | 109.5° | 109.5° |
| H41 | C24 | H39 | 109.5° | 109.5° |
| H36 | C23 | H37 | 109.4° | 109.4° |
| H36 | C23 | H38 | 109.4° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H42 | C25 | H44 | 109.5° | 109.5° |
| H42 | C25 | H43 | 109.5° | 109.4° |
| H44 | C25 | H43 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C1 | C3 | N8 | 176.2° | 179.7° |
| C9 | C1 | C3 | N6 | 179.6° | 174.0° |
| C9 | C1 | C3 | O12 | 3.9° | 5.9° |
| C9 | C1 | N8 | C19 | 2.1° | 0.3° |
| C1 | C9 | C16 | N11 | 176.7° | 179.6° |
| C1 | C9 | N11 | C15 | 171.9° | 76.4° |
| C1 | C9 | C16 | C20 | 0.1° | 0.0° |
| C1 | C9 | N11 | H29 | 8.2° | 103.5° |
| C1 | C9 | C16 | H30 | 179.9° | 180.0° |
| C1 | C3 | N6 | O12 | 175.7° | 180.0° |
| C1 | C3 | N6 | C5 | 164.5° | 180.0° |
| C3 | C1 | N8 | C19 | 178.3° | 180.0° |
| C3 | C1 | C9 | C16 | 177.1° | 180.0° |
| C3 | C1 | C9 | N11 | 6.2° | 0.4° |
| C1 | C3 | N6 | H26 | 15.5° | 0.0° |
| N8 | C1 | C3 | N6 | 3.4° | 6.3° |
| N8 | C1 | C3 | O12 | 172.2° | 173.7° |
| N8 | C1 | C9 | C16 | 1.1° | 0.3° |
| N8 | C1 | C9 | N11 | 177.9° | 180.0° |
| C1 | N8 | C19 | C20 | 2.0° | 0.0° |
| C1 | N8 | C19 | C25 | 178.5° | 180.0° |
| N2 | N4 | C10 | C17 | 176.7° | 179.4° |
| N4 | N2 | C5 | N6 | 179.5° | 179.8° |
| N4 | N2 | C5 | C7 | 1.2° | 0.5° |
| N2 | N4 | C10 | C7 | 1.6° | 0.3° |
| N2 | N4 | C17 | C23 | 3.8° | 95.1° |
| N2 | N4 | C17 | C24 | 121.1° | 144.9° |
| N2 | N4 | C10 | H28 | 178.4° | 179.8° |
| N2 | N4 | C17 | H31 | 121.5° | 24.9° |
| N2 | C5 | N6 | C3 | 135.1° | 179.7° |
| C5 | N2 | N4 | C10 | 0.3° | 0.5° |
| C5 | N2 | N4 | C17 | 177.2° | 179.9° |
| N2 | C5 | N6 | C7 | 179.2° | 179.7° |
| N2 | C5 | C7 | C10 | 2.2° | 0.3° |
| N2 | C5 | C7 | H27 | 177.8° | 179.7° |
| N2 | C5 | N6 | H26 | 44.9° | 0.4° |
| C3 | N6 | C5 | H26 | 180.0° | 180.0° |
| C3 | N6 | C5 | C7 | 44.1° | 0.0° |
| O12 | C3 | N6 | C5 | 11.1° | 0.0° |
| O12 | C3 | N6 | H26 | 168.9° | 180.0° |
| N4 | C10 | C7 | C5 | 2.2° | 0.1° |
| N4 | C10 | C7 | H28 | 180.0° | 179.9° |
| C10 | N4 | C17 | C23 | 172.6° | 85.5° |
| C10 | N4 | C17 | C24 | 62.5° | 34.4° |
| N4 | C10 | C7 | H27 | 177.8° | 180.0° |
| C10 | N4 | C17 | H31 | 54.9° | 154.4° |
| C17 | N4 | C10 | C7 | 178.3° | 179.8° |
| N4 | C17 | C23 | C24 | 123.5° | 120.0° |
| N4 | C17 | C23 | H31 | 118.0° | 120.0° |
| N4 | C17 | C24 | H31 | 117.7° | 120.0° |
| C17 | N4 | C10 | H28 | 1.7° | 0.3° |
| N4 | C17 | C24 | H40 | 180.0° | 60.0° |
| N4 | C17 | C24 | H41 | 60.0° | 180.0° |
| N4 | C17 | C24 | H39 | 60.0° | 59.9° |
| N4 | C17 | C23 | H36 | 180.0° | 180.0° |
| N4 | C17 | C23 | H37 | 60.0° | 60.0° |
| N4 | C17 | C23 | H38 | 60.0° | 60.0° |
| N6 | C5 | C7 | C10 | 178.6° | 180.0° |
| N6 | C5 | C7 | H27 | 1.4° | 0.0° |
| C5 | C7 | C10 | H27 | 180.0° | 180.0° |
| C5 | C7 | C10 | H28 | 177.8° | 180.0° |
| C7 | C5 | N6 | H26 | 135.9° | 180.0° |
| N8 | C19 | C20 | C16 | 1.0° | 0.3° |
| N8 | C19 | C20 | C25 | 176.3° | 180.0° |
| N8 | C19 | C20 | H33 | 179.0° | 179.9° |
| N8 | C19 | C25 | H42 | 0.0° | 89.9° |
| N8 | C19 | C25 | H44 | 120.0° | 150.0° |
| N8 | C19 | C25 | H43 | 120.0° | 30.0° |
| C16 | C9 | N11 | C15 | 4.8° | 103.3° |
| C9 | C16 | C20 | H30 | 180.0° | 180.0° |
| C9 | C16 | C20 | C19 | 0.1° | 0.3° |
| C9 | C16 | C20 | H33 | 180.0° | 179.9° |
| C16 | C9 | N11 | H29 | 175.2° | 76.8° |
| C9 | N11 | C15 | H29 | 180.0° | 179.9° |
| C9 | N11 | C15 | C22 | 18.2° | 175.6° |
| C9 | N11 | C15 | C21 | 162.0° | 4.1° |
| N11 | C9 | C16 | C20 | 176.8° | 179.7° |
| N11 | C9 | C16 | H30 | 3.2° | 0.3° |
| N11 | C15 | C22 | N13 | 178.7° | 179.7° |
| N11 | C15 | C21 | N14 | 179.2° | 179.7° |
| N11 | C15 | C22 | C21 | 179.8° | 179.8° |
| N11 | C15 | C21 | H34 | 0.8° | 0.2° |
| N11 | C15 | C22 | H35 | 1.3° | 0.3° |
| C22 | N13 | C18 | N14 | 2.8° | 0.0° |
| N13 | C22 | C15 | H35 | 180.0° | 180.0° |
| N13 | C22 | C15 | C21 | 1.5° | 0.0° |
| C22 | N13 | C18 | H32 | 177.2° | 180.0° |
| N13 | C18 | N14 | H32 | 180.0° | 179.9° |
| N13 | C18 | N14 | C21 | 2.3° | 0.0° |
| C18 | N13 | C22 | C15 | 2.3° | 0.0° |
| C18 | N13 | C22 | H35 | 177.7° | 180.0° |
| C18 | N14 | C21 | C15 | 1.3° | 0.0° |
| C18 | N14 | C21 | H34 | 178.7° | 180.0° |
| N14 | C21 | C15 | C22 | 0.9° | 0.0° |
| N14 | C21 | C15 | H34 | 180.0° | 180.0° |
| C21 | N14 | C18 | H32 | 177.7° | 180.0° |
| C22 | C15 | C21 | H34 | 179.1° | 180.0° |
| C22 | C15 | N11 | H29 | 161.8° | 4.5° |
| C21 | C15 | C22 | H35 | 178.5° | 180.0° |
| C21 | C15 | N11 | H29 | 18.0° | 175.8° |
| C16 | C20 | C19 | H33 | 180.0° | 179.6° |
| C16 | C20 | C19 | C25 | 177.4° | 179.7° |
| C23 | C17 | C24 | H31 | 118.5° | 120.0° |
| C23 | C17 | C24 | H40 | 56.2° | 180.0° |
| C23 | C17 | C24 | H41 | 63.9° | 60.0° |
| C23 | C17 | C24 | H39 | 176.2° | 60.0° |
| C17 | C23 | H36 | H37 | 120.0° | 120.0° |
| C17 | C23 | H36 | H38 | 120.0° | 120.0° |
| C17 | C23 | H37 | H38 | 120.0° | 120.0° |
| C17 | C24 | H40 | H41 | 120.0° | 120.0° |
| C17 | C24 | H40 | H39 | 120.0° | 120.0° |
| C17 | C24 | H41 | H39 | 120.0° | 120.0° |
| C24 | C17 | C23 | H36 | 56.5° | 60.1° |
| C24 | C17 | C23 | H37 | 176.5° | 180.0° |
| C24 | C17 | C23 | H38 | 63.5° | 60.0° |
| C19 | C20 | C16 | H30 | 180.0° | 179.7° |
| C20 | C19 | C25 | H42 | 176.5° | 90.1° |
| C20 | C19 | C25 | H44 | 63.4° | 30.0° |
| C20 | C19 | C25 | H43 | 56.5° | 150.0° |
| C25 | C19 | C20 | H33 | 2.7° | 0.1° |
| C19 | C25 | H42 | H44 | 120.0° | 120.0° |
| C19 | C25 | H42 | H43 | 120.0° | 119.9° |
| C19 | C25 | H44 | H43 | 120.0° | 120.0° |
| H27 | C7 | C10 | H28 | 2.1° | 0.1° |
| H31 | C17 | C24 | H40 | 62.3° | 60.0° |
| H31 | C17 | C24 | H41 | 177.7° | 60.0° |
| H31 | C17 | C24 | H39 | 57.7° | 180.0° |
| H31 | C17 | C23 | H36 | 62.0° | 60.0° |
| H31 | C17 | C23 | H37 | 58.0° | 60.0° |
| H31 | C17 | C23 | H38 | 178.0° | 179.9° |
| H33 | C20 | C16 | H30 | 0.0° | 0.1° |
| H40 | C24 | H41 | H39 | 120.0° | 120.0° |
| H36 | C23 | H37 | H38 | 120.0° | 120.0° |
| H42 | C25 | H44 | H43 | 120.0° | 120.0° |
