CCK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N13 | sing | 1.40Å | 1.34Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.31Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N15 | sing | 1.40Å | 1.28Å | Aromatic |
| N13 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| N13 | N20 | sing | 1.40Å | 1.25Å | Aromatic |
| N15 | C26 | sing | 1.37Å | 1.43Å | Aromatic |
| N15 | C29 | sing | 1.37Å | 1.45Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C38 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.46Å | 1.43Å | Aromatic |
| C18 | C35 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.35Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
| C27 | C57 | sing | 1.51Å | 1.51Å | |
| C28 | C29 | doub | 1.35Å | 1.39Å | Aromatic |
| C35 | C36 | doub | 1.36Å | 1.42Å | Aromatic |
| C36 | C37 | sing | 1.40Å | 1.43Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| C37 | N44 | sing | 1.40Å | 1.38Å | |
| N44 | C46 | sing | 1.47Å | 1.47Å | |
| C46 | C48 | sing | 1.53Å | 1.51Å | |
| C46 | C51 | sing | 1.53Å | 1.50Å | |
| C57 | C59 | sing | 1.51Å | 1.52Å | |
| C59 | O61 | doub | 1.21Å | 1.23Å | |
| C59 | O63 | sing | 1.34Å | 1.24Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| N44 | HN44 | sing | 0.97Å | 1.00Å | |
| C46 | H46 | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C48 | H48B | sing | 1.09Å | 1.10Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C51 | H51A | sing | 1.09Å | 1.10Å | |
| C51 | H51B | sing | 1.09Å | 1.10Å | |
| C57 | H57 | sing | 1.09Å | 1.10Å | |
| C57 | H57A | sing | 1.09Å | 1.10Å | |
| O63 | HO63 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.4° | 120.1° |
| N1 | C2 | C3 | 118.7° | 120.1° |
| N1 | C2 | H2 | 120.7° | 120.0° |
| N1 | C6 | C5 | 117.5° | 120.1° |
| N1 | C6 | H6 | 121.3° | 120.0° |
| C2 | C3 | N4 | 120.1° | 119.9° |
| C2 | C3 | N13 | 122.0° | 120.1° |
| C3 | C2 | H2 | 120.7° | 120.0° |
| N4 | C3 | N13 | 117.9° | 120.0° |
| C3 | N4 | C5 | 119.4° | 119.8° |
| C3 | N13 | C17 | 124.5° | 125.5° |
| C3 | N13 | N20 | 124.0° | 125.5° |
| N4 | C5 | C6 | 121.9° | 120.0° |
| N4 | C5 | N15 | 116.8° | 120.0° |
| C6 | C5 | N15 | 121.2° | 120.0° |
| C5 | C6 | H6 | 121.2° | 120.0° |
| C5 | N15 | C26 | 130.3° | 125.7° |
| C5 | N15 | C29 | 130.0° | 125.7° |
| C17 | N13 | N20 | 111.3° | 109.1° |
| N13 | C17 | C18 | 108.5° | 106.7° |
| N13 | C17 | C38 | 132.0° | 133.7° |
| N13 | N20 | C19 | 109.1° | 110.1° |
| C26 | N15 | C29 | 99.1° | 108.6° |
| N15 | C26 | C27 | 113.7° | 108.2° |
| N15 | C26 | H26 | 123.2° | 125.9° |
| N15 | C29 | C28 | 114.4° | 108.2° |
| N15 | C29 | H29 | 122.8° | 125.9° |
| C18 | C17 | C38 | 119.5° | 119.6° |
| C17 | C18 | C19 | 101.2° | 106.3° |
| C17 | C18 | C35 | 124.5° | 119.8° |
| C17 | C38 | C37 | 118.0° | 119.6° |
| C17 | C38 | H38 | 121.0° | 120.2° |
| C19 | C18 | C35 | 134.3° | 133.8° |
| C18 | C19 | N20 | 109.4° | 107.8° |
| C18 | C19 | H19 | 125.3° | 126.0° |
| C18 | C35 | C36 | 114.8° | 119.9° |
| C18 | C35 | H35 | 122.6° | 120.1° |
| N20 | C19 | H19 | 125.3° | 126.1° |
| C26 | C27 | C28 | 106.6° | 107.5° |
| C26 | C27 | C57 | 126.3° | 126.3° |
| C27 | C26 | H26 | 123.1° | 125.9° |
| C28 | C27 | C57 | 127.0° | 126.3° |
| C27 | C28 | C29 | 105.2° | 107.5° |
| C27 | C28 | H28 | 127.4° | 126.2° |
| C27 | C57 | C59 | 115.9° | 109.5° |
| C27 | C57 | H57 | 107.4° | 109.5° |
| C27 | C57 | H57A | 105.9° | 109.5° |
| C29 | C28 | H28 | 127.4° | 126.3° |
| C28 | C29 | H29 | 122.8° | 125.9° |
| C35 | C36 | C37 | 122.4° | 120.6° |
| C36 | C35 | H35 | 122.6° | 120.1° |
| C35 | C36 | H36 | 118.8° | 119.7° |
| C36 | C37 | C38 | 120.7° | 120.5° |
| C36 | C37 | N44 | 117.4° | 119.8° |
| C37 | C36 | H36 | 118.8° | 119.7° |
| C38 | C37 | N44 | 121.9° | 119.7° |
| C37 | C38 | H38 | 121.0° | 120.2° |
| C37 | N44 | C46 | 128.8° | 119.9° |
| C37 | N44 | HN44 | 103.5° | 120.1° |
| N44 | C46 | C48 | 109.2° | 109.5° |
| N44 | C46 | C51 | 111.4° | 109.5° |
| C46 | N44 | HN44 | 103.5° | 120.0° |
| N44 | C46 | H46 | 106.3° | 109.5° |
| C48 | C46 | C51 | 102.3° | 109.4° |
| C48 | C46 | H46 | 114.9° | 109.4° |
| C46 | C48 | H48 | 109.5° | 109.5° |
| C46 | C48 | H48A | 109.5° | 109.5° |
| C46 | C48 | H48B | 109.5° | 109.4° |
| C51 | C46 | H46 | 112.8° | 109.5° |
| C46 | C51 | H51 | 109.5° | 109.4° |
| C46 | C51 | H51A | 109.5° | 109.4° |
| C46 | C51 | H51B | 109.5° | 109.5° |
| C57 | C59 | O61 | 116.1° | 120.0° |
| C57 | C59 | O63 | 121.3° | 120.0° |
| C59 | C57 | H57 | 107.4° | 109.5° |
| C59 | C57 | H57A | 105.9° | 109.4° |
| O61 | C59 | O63 | 122.6° | 120.0° |
| C59 | O63 | HO63 | 109.5° | 117.0° |
| H48 | C48 | H48A | 109.5° | 109.5° |
| H48 | C48 | H48B | 109.4° | 109.4° |
| H48A | C48 | H48B | 109.5° | 109.5° |
| H51 | C51 | H51A | 109.4° | 109.5° |
| H51 | C51 | H51B | 109.5° | 109.6° |
| H51A | C51 | H51B | 109.5° | 109.5° |
| H57 | C57 | H57A | 114.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | N4 | 0.4° | 0.1° |
| N1 | C2 | C3 | N13 | 179.7° | 179.9° |
| C2 | N1 | C6 | C5 | 0.3° | 0.1° |
| C2 | N1 | C6 | H6 | 179.7° | 180.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.1° |
| N1 | C6 | C5 | N4 | 0.5° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | N15 | 179.7° | 180.0° |
| C6 | N1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | N4 | N13 | 179.9° | 180.0° |
| C2 | C3 | N4 | C5 | 0.2° | 0.0° |
| C2 | C3 | N13 | C17 | 168.0° | 154.9° |
| C2 | C3 | N13 | N20 | 18.0° | 25.3° |
| C3 | N4 | C5 | C6 | 0.3° | 0.0° |
| C3 | N4 | C5 | N15 | 179.4° | 180.0° |
| N4 | C3 | N13 | C17 | 12.1° | 25.0° |
| N4 | C3 | N13 | N20 | 161.9° | 154.7° |
| N4 | C3 | C2 | H2 | 179.6° | 180.0° |
| N13 | C3 | N4 | C5 | 179.8° | 180.0° |
| C3 | N13 | C17 | N20 | 174.7° | 179.7° |
| C3 | N13 | C17 | C18 | 169.1° | 180.0° |
| C3 | N13 | C17 | C38 | 10.5° | 0.0° |
| C3 | N13 | N20 | C19 | 166.9° | 179.9° |
| N13 | C3 | C2 | H2 | 0.3° | 0.1° |
| N4 | C5 | C6 | N15 | 179.1° | 180.0° |
| N4 | C5 | N15 | C26 | 8.2° | 175.0° |
| N4 | C5 | N15 | C29 | 177.4° | 4.7° |
| N4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C6 | C5 | N15 | C26 | 171.0° | 5.0° |
| C6 | C5 | N15 | C29 | 1.8° | 175.3° |
| C5 | N15 | C26 | C29 | 171.7° | 179.7° |
| C5 | N15 | C26 | C27 | 172.1° | 180.0° |
| C5 | N15 | C29 | C28 | 165.7° | 179.9° |
| N15 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | N15 | C26 | H26 | 7.9° | 0.1° |
| C5 | N15 | C29 | H29 | 14.3° | 0.1° |
| N13 | C17 | C18 | C38 | 179.7° | 180.0° |
| N13 | C17 | C18 | C19 | 1.0° | 0.0° |
| N13 | C17 | C18 | C35 | 178.8° | 180.0° |
| C17 | N13 | N20 | C19 | 7.8° | 0.4° |
| N13 | C17 | C38 | C37 | 179.3° | 180.0° |
| N13 | C17 | C38 | H38 | 0.7° | 0.0° |
| N20 | N13 | C17 | C18 | 5.6° | 0.2° |
| N20 | N13 | C17 | C38 | 174.8° | 179.8° |
| N13 | N20 | C19 | C18 | 7.1° | 0.4° |
| N13 | N20 | C19 | H19 | 172.9° | 179.9° |
| N15 | C26 | C27 | H26 | 180.0° | 179.9° |
| N15 | C26 | C27 | C28 | 6.3° | 0.0° |
| N15 | C26 | C27 | C57 | 172.1° | 180.0° |
| C26 | N15 | C29 | C28 | 6.0° | 0.4° |
| C26 | N15 | C29 | H29 | 174.0° | 179.7° |
| C29 | N15 | C26 | C27 | 0.4° | 0.2° |
| N15 | C29 | C28 | C27 | 10.0° | 0.4° |
| N15 | C29 | C28 | H29 | 180.0° | 179.9° |
| C29 | N15 | C26 | H26 | 179.6° | 179.8° |
| N15 | C29 | C28 | H28 | 169.9° | 179.9° |
| C17 | C18 | C19 | C35 | 179.8° | 179.9° |
| C17 | C18 | C19 | N20 | 3.5° | 0.3° |
| C17 | C18 | C35 | C36 | 0.6° | 0.0° |
| C18 | C17 | C38 | C37 | 0.3° | 0.0° |
| C17 | C18 | C19 | H19 | 176.5° | 180.0° |
| C17 | C18 | C35 | H35 | 179.4° | 180.0° |
| C18 | C17 | C38 | H38 | 179.7° | 180.0° |
| C38 | C17 | C18 | C19 | 179.3° | 180.0° |
| C38 | C17 | C18 | C35 | 0.9° | 0.0° |
| C17 | C38 | C37 | C36 | 0.4° | 0.1° |
| C17 | C38 | C37 | H38 | 180.0° | 179.9° |
| C17 | C38 | C37 | N44 | 179.1° | 180.0° |
| C18 | C19 | N20 | H19 | 180.0° | 179.7° |
| C19 | C18 | C35 | C36 | 179.7° | 179.9° |
| C19 | C18 | C35 | H35 | 0.3° | 0.1° |
| C35 | C18 | C19 | N20 | 176.8° | 179.8° |
| C18 | C35 | C36 | H35 | 180.0° | 180.0° |
| C18 | C35 | C36 | C37 | 0.1° | 0.1° |
| C35 | C18 | C19 | H19 | 3.2° | 0.1° |
| C18 | C35 | C36 | H36 | 179.9° | 180.0° |
| C26 | C27 | C28 | C57 | 178.4° | 180.0° |
| C26 | C27 | C28 | C29 | 9.4° | 0.2° |
| C26 | C27 | C57 | C59 | 151.1° | 90.0° |
| C26 | C27 | C28 | H28 | 170.5° | 180.0° |
| C26 | C27 | C57 | H57 | 88.9° | 150.0° |
| C26 | C27 | C57 | H57A | 34.0° | 30.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.8° |
| C28 | C27 | C57 | C59 | 30.8° | 90.0° |
| C28 | C27 | C26 | H26 | 173.7° | 179.9° |
| C27 | C28 | C29 | H29 | 170.0° | 179.7° |
| C28 | C27 | C57 | H57 | 89.2° | 30.0° |
| C28 | C27 | C57 | H57A | 147.9° | 150.0° |
| C57 | C27 | C28 | C29 | 168.9° | 179.8° |
| C27 | C57 | C59 | H57 | 120.0° | 120.1° |
| C27 | C57 | C59 | H57A | 117.1° | 120.0° |
| C27 | C57 | C59 | O61 | 170.0° | 0.0° |
| C27 | C57 | C59 | O63 | 10.3° | 180.0° |
| C57 | C27 | C26 | H26 | 7.9° | 0.1° |
| C57 | C27 | C28 | H28 | 11.1° | 0.0° |
| C27 | C57 | H57 | H57A | 117.4° | 120.0° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C35 | C36 | C37 | C38 | 0.6° | 0.1° |
| C35 | C36 | C37 | N44 | 178.8° | 179.9° |
| C36 | C37 | C38 | N44 | 179.4° | 179.9° |
| C36 | C37 | N44 | C46 | 137.5° | 0.0° |
| C37 | C36 | C35 | H35 | 179.9° | 179.9° |
| C36 | C37 | C38 | H38 | 179.6° | 180.0° |
| C36 | C37 | N44 | HN44 | 17.5° | 180.0° |
| C38 | C37 | N44 | C46 | 43.1° | 180.0° |
| C38 | C37 | C36 | H36 | 179.4° | 180.0° |
| C38 | C37 | N44 | HN44 | 163.1° | 0.1° |
| C37 | N44 | C46 | HN44 | 120.0° | 180.0° |
| C37 | N44 | C46 | C48 | 154.4° | 85.0° |
| C37 | N44 | C46 | C51 | 42.1° | 155.0° |
| N44 | C37 | C36 | H36 | 1.2° | 0.1° |
| N44 | C37 | C38 | H38 | 0.9° | 0.0° |
| C37 | N44 | C46 | H46 | 81.1° | 35.0° |
| N44 | C46 | C48 | C51 | 118.1° | 120.0° |
| N44 | C46 | C48 | H46 | 119.3° | 120.0° |
| N44 | C46 | C51 | H46 | 119.5° | 120.0° |
| N44 | C46 | C48 | H48 | 9.6° | 59.9° |
| N44 | C46 | C48 | H48A | 110.5° | 180.0° |
| N44 | C46 | C48 | H48B | 129.5° | 60.0° |
| N44 | C46 | C51 | H51 | 140.4° | 60.1° |
| N44 | C46 | C51 | H51A | 20.4° | 180.0° |
| N44 | C46 | C51 | H51B | 99.6° | 60.0° |
| C48 | C46 | C51 | H46 | 124.0° | 120.0° |
| C48 | C46 | N44 | HN44 | 34.4° | 95.0° |
| C46 | C48 | H48 | H48A | 120.0° | 120.0° |
| C46 | C48 | H48 | H48B | 120.0° | 119.9° |
| C46 | C48 | H48A | H48B | 120.0° | 120.0° |
| C48 | C46 | C51 | H51 | 103.1° | 179.9° |
| C48 | C46 | C51 | H51A | 136.9° | 60.0° |
| C48 | C46 | C51 | H51B | 16.9° | 60.0° |
| C51 | C46 | N44 | HN44 | 77.9° | 25.0° |
| C51 | C46 | C48 | H48 | 108.6° | 60.0° |
| C51 | C46 | C48 | H48A | 131.4° | 60.0° |
| C51 | C46 | C48 | H48B | 11.4° | 180.0° |
| C46 | C51 | H51 | H51A | 120.0° | 119.9° |
| C46 | C51 | H51 | H51B | 120.0° | 120.0° |
| C46 | C51 | H51A | H51B | 120.0° | 120.0° |
| C57 | C59 | O61 | O63 | 179.7° | 180.0° |
| C59 | C57 | H57 | H57A | 117.4° | 119.9° |
| C57 | C59 | O63 | HO63 | 179.7° | 180.0° |
| O61 | C59 | C57 | H57 | 50.1° | 120.0° |
| O61 | C59 | C57 | H57A | 72.9° | 120.0° |
| O61 | C59 | O63 | HO63 | 0.0° | 0.0° |
| O63 | C59 | C57 | H57 | 130.3° | 60.0° |
| O63 | C59 | C57 | H57A | 106.8° | 60.0° |
| H28 | C28 | C29 | H29 | 10.0° | 0.1° |
| H35 | C35 | C36 | H36 | 0.1° | 0.0° |
| HN44 | N44 | C46 | H46 | 158.9° | 145.0° |
| H46 | C46 | C48 | H48 | 128.9° | 180.0° |
| H46 | C46 | C48 | H48A | 8.9° | 60.0° |
| H46 | C46 | C48 | H48B | 111.2° | 60.0° |
| H46 | C46 | C51 | H51 | 20.9° | 60.0° |
| H46 | C46 | C51 | H51A | 99.1° | 60.0° |
| H46 | C46 | C51 | H51B | 140.9° | 180.0° |
| H48 | C48 | H48A | H48B | 119.9° | 120.0° |
| H51 | C51 | H51A | H51B | 120.0° | 120.1° |
