CK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C24 | sing | 1.36Å | 1.38Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| C24 | C23 | doub | 1.39Å | 1.43Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | N17 | sing | 1.47Å | 1.32Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N17 | C4 | sing | 1.38Å | 1.22Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.39Å | Aromatic |
| C5 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| N9 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| N3 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N13 | sing | 1.39Å | 1.29Å | |
| N13 | C14 | sing | 1.46Å | 1.50Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | C25 | sing | 1.53Å | 1.58Å | |
| C14 | C15 | sing | 1.53Å | 1.58Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C15 | O16 | sing | 1.43Å | 1.43Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | O27 | H27 | 109.5° | 106.8° |
| O27 | C24 | C23 | 122.1° | 120.1° |
| O27 | C24 | C19 | 118.8° | 120.1° |
| C23 | C24 | C19 | 119.2° | 119.8° |
| C24 | C23 | C22 | 119.9° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C24 | C19 | C20 | 121.4° | 120.0° |
| C24 | C19 | C18 | 117.5° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C23 | C22 | H22 | 119.9° | 119.9° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C22 | C21 | C20 | 119.9° | 120.1° |
| C22 | C21 | H21 | 120.0° | 119.9° |
| C20 | C21 | H21 | 120.1° | 119.9° |
| C21 | C20 | C19 | 119.4° | 120.0° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C20 | C19 | C18 | 121.0° | 120.0° |
| C19 | C18 | N17 | 121.9° | 109.5° |
| C19 | C18 | H181 | 102.6° | 109.5° |
| C19 | C18 | H182 | 105.5° | 109.5° |
| N17 | C18 | H181 | 102.6° | 109.4° |
| N17 | C18 | H182 | 105.6° | 109.4° |
| C18 | N17 | C4 | 130.7° | 120.0° |
| C18 | N17 | H17 | 114.7° | 120.0° |
| H181 | C18 | H182 | 119.8° | 109.5° |
| C4 | N17 | H17 | 114.6° | 120.0° |
| N17 | C4 | C5 | 124.0° | 120.7° |
| N17 | C4 | N1 | 118.7° | 120.7° |
| C5 | C4 | N1 | 117.4° | 118.6° |
| C4 | C5 | N9 | 136.2° | 134.6° |
| C4 | C5 | C6 | 116.5° | 118.3° |
| C4 | N1 | C2 | 125.3° | 121.1° |
| N9 | C5 | C6 | 107.3° | 107.1° |
| C5 | N9 | C8 | 108.7° | 109.5° |
| C5 | C6 | N7 | 106.8° | 106.0° |
| C5 | C6 | N3 | 122.7° | 119.2° |
| N9 | C8 | N7 | 111.8° | 110.0° |
| N9 | C8 | H8 | 124.1° | 125.0° |
| N7 | C8 | H8 | 124.1° | 125.0° |
| C8 | N7 | C6 | 105.3° | 107.4° |
| C8 | N7 | C10 | 128.7° | 126.3° |
| N7 | C6 | N3 | 130.5° | 134.8° |
| C6 | N7 | C10 | 125.9° | 126.3° |
| C6 | N3 | C2 | 119.8° | 120.6° |
| N7 | C10 | C12 | 107.9° | 109.5° |
| N7 | C10 | C11 | 118.5° | 109.5° |
| N7 | C10 | H10 | 104.0° | 109.5° |
| C12 | C10 | C11 | 108.6° | 109.5° |
| C12 | C10 | H10 | 114.8° | 109.4° |
| C10 | C12 | H121 | 109.5° | 109.5° |
| C10 | C12 | H122 | 109.5° | 109.5° |
| C10 | C12 | H123 | 109.5° | 109.5° |
| C11 | C10 | H10 | 103.2° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.4° | 109.5° |
| N3 | C2 | N1 | 118.3° | 122.3° |
| N3 | C2 | N13 | 122.0° | 118.8° |
| N1 | C2 | N13 | 119.7° | 118.8° |
| C2 | N13 | C14 | 126.6° | 120.0° |
| C2 | N13 | H13 | 116.7° | 120.0° |
| C14 | N13 | H13 | 116.7° | 120.1° |
| N13 | C14 | C25 | 106.7° | 109.5° |
| N13 | C14 | C15 | 117.3° | 109.5° |
| N13 | C14 | H14 | 107.2° | 109.5° |
| C25 | C14 | C15 | 112.8° | 109.5° |
| C25 | C14 | H14 | 112.2° | 109.4° |
| C14 | C25 | C26 | 120.8° | 109.5° |
| C14 | C25 | H251 | 103.2° | 109.5° |
| C14 | C25 | H252 | 105.9° | 109.5° |
| C15 | C14 | H14 | 100.4° | 109.5° |
| C14 | C15 | O16 | 117.7° | 109.5° |
| C14 | C15 | H151 | 104.9° | 109.5° |
| C14 | C15 | H152 | 106.8° | 109.5° |
| C26 | C25 | H251 | 103.2° | 109.5° |
| C26 | C25 | H252 | 105.8° | 109.5° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.4° |
| H251 | C25 | H252 | 118.9° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| O16 | C15 | H151 | 104.9° | 109.5° |
| O16 | C15 | H152 | 106.8° | 109.5° |
| C15 | O16 | H16 | 109.5° | 106.8° |
| H151 | C15 | H152 | 116.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C24 | C23 | C19 | 179.7° | 179.5° |
| O27 | C24 | C23 | C22 | 179.5° | 179.9° |
| O27 | C24 | C23 | H23 | 0.5° | 0.3° |
| O27 | C24 | C19 | C20 | 178.7° | 180.0° |
| O27 | C24 | C19 | C18 | 1.7° | 0.2° |
| H27 | O27 | C24 | C23 | 74.6° | 90.0° |
| H27 | O27 | C24 | C19 | 105.8° | 90.6° |
| C24 | C23 | C22 | H23 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 0.1° | 0.3° |
| C24 | C23 | C22 | H22 | 180.0° | 179.8° |
| C23 | C24 | C19 | C20 | 1.6° | 0.5° |
| C23 | C24 | C19 | C18 | 178.6° | 179.7° |
| C19 | C24 | C23 | C22 | 0.9° | 0.6° |
| C19 | C24 | C23 | H23 | 179.1° | 179.8° |
| C24 | C19 | C20 | C21 | 1.6° | 0.2° |
| C24 | C19 | C20 | C18 | 176.8° | 179.8° |
| C24 | C19 | C20 | H20 | 178.4° | 179.8° |
| C24 | C19 | C18 | N17 | 93.7° | 79.7° |
| C24 | C19 | C18 | H181 | 152.5° | 40.2° |
| C24 | C19 | C18 | H182 | 26.3° | 160.3° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H21 | 180.0° | 179.9° |
| H23 | C23 | C22 | C21 | 179.9° | 180.0° |
| H23 | C23 | C22 | H22 | 0.0° | 0.1° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C22 | C21 | C20 | H20 | 179.3° | 180.0° |
| H22 | C22 | C21 | C20 | 180.0° | 179.9° |
| H22 | C22 | C21 | H21 | 0.1° | 0.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 178.4° | 180.0° |
| H21 | C21 | C20 | C19 | 179.3° | 180.0° |
| H21 | C21 | C20 | H20 | 0.7° | 0.1° |
| C20 | C19 | C18 | N17 | 83.3° | 100.0° |
| C20 | C19 | C18 | H181 | 30.5° | 140.0° |
| C20 | C19 | C18 | H182 | 156.7° | 20.0° |
| H20 | C20 | C19 | C18 | 1.6° | 0.0° |
| C19 | C18 | N17 | H181 | 113.8° | 120.0° |
| C19 | C18 | N17 | H182 | 120.0° | 120.0° |
| C19 | C18 | H181 | H182 | 116.4° | 120.1° |
| C19 | C18 | N17 | C4 | 95.1° | 180.0° |
| C19 | C18 | N17 | H17 | 84.9° | 0.1° |
| N17 | C18 | H181 | H182 | 116.4° | 119.9° |
| C18 | N17 | C4 | H17 | 180.0° | 179.9° |
| C18 | N17 | C4 | C5 | 173.6° | 180.0° |
| C18 | N17 | C4 | N1 | 6.7° | 0.0° |
| H181 | C18 | N17 | C4 | 151.1° | 60.0° |
| H181 | C18 | N17 | H17 | 28.9° | 119.9° |
| H182 | C18 | N17 | C4 | 24.9° | 60.0° |
| H182 | C18 | N17 | H17 | 155.1° | 120.1° |
| N17 | C4 | C5 | N1 | 179.6° | 180.0° |
| N17 | C4 | C5 | N9 | 1.1° | 0.1° |
| N17 | C4 | C5 | C6 | 178.9° | 180.0° |
| N17 | C4 | N1 | C2 | 177.8° | 180.0° |
| H17 | N17 | C4 | C5 | 6.3° | 0.1° |
| H17 | N17 | C4 | N1 | 173.3° | 179.9° |
| C4 | C5 | N9 | C6 | 177.9° | 179.9° |
| C4 | C5 | N9 | C8 | 177.3° | 180.0° |
| C4 | C5 | C6 | N7 | 178.0° | 180.0° |
| C4 | C5 | C6 | N3 | 0.3° | 0.3° |
| C5 | C4 | N1 | C2 | 2.6° | 0.0° |
| N1 | C4 | C5 | N9 | 179.3° | 179.9° |
| N1 | C4 | C5 | C6 | 1.5° | 0.0° |
| C4 | N1 | C2 | N3 | 1.7° | 0.2° |
| C4 | N1 | C2 | N13 | 177.4° | 180.0° |
| C5 | N9 | C8 | N7 | 0.7° | 0.1° |
| C5 | N9 | C8 | H8 | 179.3° | 180.0° |
| N9 | C5 | C6 | N7 | 0.4° | 0.1° |
| N9 | C5 | C6 | N3 | 178.1° | 179.8° |
| C6 | C5 | N9 | C8 | 0.7° | 0.1° |
| C5 | C6 | N7 | C8 | 0.0° | 0.0° |
| C5 | C6 | N7 | N3 | 177.4° | 179.7° |
| C5 | C6 | N7 | C10 | 179.0° | 179.9° |
| C5 | C6 | N3 | C2 | 1.3° | 0.5° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C6 | 0.4° | 0.0° |
| N9 | C8 | N7 | C10 | 179.4° | 180.0° |
| C8 | N7 | C6 | C10 | 179.0° | 180.0° |
| C8 | N7 | C6 | N3 | 177.4° | 179.7° |
| C8 | N7 | C10 | C12 | 104.3° | 60.1° |
| C8 | N7 | C10 | C11 | 131.9° | 59.9° |
| C8 | N7 | C10 | H10 | 18.1° | 180.0° |
| H8 | C8 | N7 | C6 | 179.6° | 179.9° |
| H8 | C8 | N7 | C10 | 0.6° | 0.1° |
| C6 | N7 | C10 | C12 | 74.5° | 120.0° |
| C6 | N7 | C10 | C11 | 49.3° | 120.0° |
| C6 | N7 | C10 | H10 | 163.1° | 0.0° |
| N7 | C6 | N3 | C2 | 178.3° | 179.8° |
| N3 | C6 | N7 | C10 | 1.6° | 0.3° |
| C6 | N3 | C2 | N1 | 0.3° | 0.5° |
| C6 | N3 | C2 | N13 | 179.3° | 179.7° |
| N7 | C10 | C12 | C11 | 129.6° | 120.0° |
| N7 | C10 | C12 | H10 | 115.4° | 120.0° |
| N7 | C10 | C11 | H10 | 114.2° | 120.0° |
| N7 | C10 | C12 | H121 | 157.5° | 180.0° |
| N7 | C10 | C12 | H122 | 37.5° | 60.0° |
| N7 | C10 | C12 | H123 | 82.5° | 60.0° |
| N7 | C10 | C11 | H111 | 177.5° | 60.0° |
| N7 | C10 | C11 | H112 | 62.4° | 180.0° |
| N7 | C10 | C11 | H113 | 57.5° | 60.0° |
| C12 | C10 | C11 | H10 | 122.3° | 120.0° |
| C10 | C12 | H121 | H122 | 120.0° | 120.1° |
| C10 | C12 | H121 | H123 | 120.0° | 119.9° |
| C10 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | C10 | C11 | H111 | 59.0° | 180.0° |
| C12 | C10 | C11 | H112 | 61.1° | 60.0° |
| C12 | C10 | C11 | H113 | 179.0° | 60.0° |
| C11 | C10 | C12 | H121 | 72.8° | 60.0° |
| C11 | C10 | C12 | H122 | 167.1° | 180.0° |
| C11 | C10 | C12 | H123 | 47.2° | 60.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| H10 | C10 | C12 | H121 | 42.1° | 60.0° |
| H10 | C10 | C12 | H122 | 78.0° | 60.0° |
| H10 | C10 | C12 | H123 | 162.1° | 180.0° |
| H10 | C10 | C11 | H111 | 63.3° | 60.0° |
| H10 | C10 | C11 | H112 | 176.6° | 60.0° |
| H10 | C10 | C11 | H113 | 56.7° | 180.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| N3 | C2 | N1 | N13 | 179.1° | 179.8° |
| N3 | C2 | N13 | C14 | 6.5° | 179.8° |
| N3 | C2 | N13 | H13 | 173.5° | 0.3° |
| N1 | C2 | N13 | C14 | 172.5° | 0.0° |
| N1 | C2 | N13 | H13 | 7.5° | 180.0° |
| C2 | N13 | C14 | H13 | 180.0° | 179.9° |
| C2 | N13 | C14 | C25 | 92.5° | 155.0° |
| C2 | N13 | C14 | C15 | 35.1° | 85.0° |
| C2 | N13 | C14 | H14 | 147.0° | 35.0° |
| N13 | C14 | C25 | C15 | 130.2° | 120.0° |
| N13 | C14 | C25 | H14 | 117.2° | 120.0° |
| N13 | C14 | C15 | H14 | 115.7° | 120.0° |
| N13 | C14 | C25 | C26 | 78.8° | 65.0° |
| N13 | C14 | C25 | H251 | 35.6° | 55.0° |
| N13 | C14 | C25 | H252 | 161.3° | 175.0° |
| N13 | C14 | C15 | O16 | 66.6° | 65.0° |
| N13 | C14 | C15 | H151 | 177.2° | 175.0° |
| N13 | C14 | C15 | H152 | 53.4° | 55.0° |
| H13 | N13 | C14 | C25 | 87.5° | 25.0° |
| H13 | N13 | C14 | C15 | 144.8° | 94.9° |
| H13 | N13 | C14 | H14 | 33.0° | 145.0° |
| C25 | C14 | C15 | H14 | 119.7° | 120.0° |
| C14 | C25 | C26 | H251 | 114.4° | 120.0° |
| C14 | C25 | C26 | H252 | 120.0° | 120.1° |
| C14 | C25 | H251 | H252 | 116.8° | 120.0° |
| C14 | C25 | C26 | H261 | 119.5° | 180.0° |
| C14 | C25 | C26 | H262 | 0.5° | 60.0° |
| C14 | C25 | C26 | H263 | 120.5° | 60.0° |
| C25 | C14 | C15 | O16 | 168.7° | 55.0° |
| C25 | C14 | C15 | H151 | 52.6° | 65.0° |
| C25 | C14 | C15 | H152 | 71.3° | 175.0° |
| C15 | C14 | C25 | C26 | 151.1° | 175.0° |
| C15 | C14 | C25 | H251 | 94.6° | 65.0° |
| C15 | C14 | C25 | H252 | 31.1° | 55.0° |
| C14 | C15 | O16 | H151 | 116.1° | 120.0° |
| C14 | C15 | O16 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 117.7° | 120.0° |
| C14 | C15 | O16 | H16 | 130.8° | 180.0° |
| H14 | C14 | C25 | C26 | 38.5° | 55.0° |
| H14 | C14 | C25 | H251 | 152.9° | 175.0° |
| H14 | C14 | C25 | H252 | 81.5° | 65.0° |
| H14 | C14 | C15 | O16 | 49.1° | 175.0° |
| H14 | C14 | C15 | H151 | 67.1° | 55.0° |
| H14 | C14 | C15 | H152 | 169.1° | 65.0° |
| C26 | C25 | H251 | H252 | 116.7° | 120.0° |
| C25 | C26 | H261 | H262 | 120.0° | 120.0° |
| C25 | C26 | H261 | H263 | 120.0° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 119.9° |
| H251 | C25 | C26 | H261 | 126.1° | 60.0° |
| H251 | C25 | C26 | H262 | 113.9° | 60.0° |
| H251 | C25 | C26 | H263 | 6.1° | 180.0° |
| H252 | C25 | C26 | H261 | 0.5° | 60.0° |
| H252 | C25 | C26 | H262 | 120.5° | 180.0° |
| H252 | C25 | C26 | H263 | 119.5° | 60.1° |
| H261 | C26 | H262 | H263 | 120.0° | 120.1° |
| O16 | C15 | H151 | H152 | 117.7° | 120.0° |
| H151 | C15 | O16 | H16 | 14.6° | 60.0° |
| H152 | C15 | O16 | H16 | 109.2° | 60.0° |
