KSE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.47Å | Aromatic |
| C1 | N32 | sing | 1.39Å | 1.35Å | |
| N2 | N3 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | C6 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.47Å | Aromatic |
| C4 | N9 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C42 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | N15 | sing | 1.38Å | 1.36Å | |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | N20 | sing | 1.47Å | 1.47Å | |
| C17 | C21 | sing | 1.53Å | 1.54Å | |
| C17 | C25 | sing | 1.53Å | 1.53Å | |
| N32 | C33 | sing | 1.40Å | 1.36Å | |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C38 | sing | 1.39Å | 1.41Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C35 | O48 | sing | 1.36Å | 1.37Å | |
| C36 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.39Å | 1.41Å | Aromatic |
| C37 | O49 | sing | 1.36Å | 1.38Å | |
| C42 | O43 | doub | 1.22Å | 1.22Å | |
| C42 | N44 | sing | 1.35Å | 1.35Å | |
| O48 | C54 | sing | 1.43Å | 1.44Å | |
| O49 | C50 | sing | 1.43Å | 1.43Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N20 | HN20 | sing | 1.01Å | 1.00Å | |
| N20 | HN2A | sing | 1.01Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| N32 | HN32 | sing | 0.97Å | 1.00Å | |
| C34 | H34 | 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 | |
| N44 | HN4A | sing | 0.97Å | 1.00Å | |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C50 | H50A | sing | 1.09Å | 1.10Å | |
| C50 | H50B | sing | 1.09Å | 1.10Å | |
| C54 | H54 | sing | 1.09Å | 1.10Å | |
| C54 | H54A | sing | 1.09Å | 1.10Å | |
| C54 | H54B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 111.0° | 108.5° |
| N2 | C1 | N32 | 126.5° | 125.7° |
| C1 | N2 | N3 | 102.8° | 109.5° |
| C5 | C1 | N32 | 122.4° | 125.8° |
| C1 | C5 | C4 | 105.6° | 106.8° |
| C1 | C5 | C42 | 128.5° | 126.6° |
| C1 | N32 | C33 | 122.3° | 120.0° |
| C1 | N32 | HN32 | 118.8° | 120.0° |
| N2 | N3 | C4 | 117.5° | 108.4° |
| N2 | N3 | C6 | 123.5° | 132.0° |
| C4 | N3 | C6 | 119.0° | 119.7° |
| N3 | C4 | C5 | 103.1° | 106.8° |
| N3 | C4 | N9 | 126.1° | 121.0° |
| N3 | C6 | C7 | 118.2° | 118.8° |
| N3 | C6 | N15 | 120.5° | 120.6° |
| C5 | C4 | N9 | 130.8° | 132.2° |
| C4 | C5 | C42 | 125.9° | 126.6° |
| C4 | N9 | C8 | 116.6° | 121.2° |
| C5 | C42 | O43 | 112.3° | 120.0° |
| C5 | C42 | N44 | 121.8° | 120.0° |
| C7 | C6 | N15 | 121.2° | 120.6° |
| C6 | C7 | C8 | 120.6° | 119.1° |
| C6 | C7 | H7 | 119.7° | 120.4° |
| C6 | N15 | C16 | 120.7° | 120.0° |
| C6 | N15 | HN15 | 105.9° | 120.0° |
| C7 | C8 | N9 | 119.4° | 120.2° |
| C7 | C8 | C11 | 120.4° | 119.9° |
| C8 | C7 | H7 | 119.7° | 120.4° |
| N9 | C8 | C11 | 120.2° | 119.9° |
| C8 | C11 | H11 | 109.5° | 109.5° |
| C8 | C11 | H11A | 109.5° | 109.4° |
| C8 | C11 | H11B | 109.5° | 109.5° |
| N15 | C16 | C17 | 109.2° | 109.5° |
| C16 | N15 | HN15 | 105.9° | 120.0° |
| N15 | C16 | H16 | 109.5° | 109.4° |
| N15 | C16 | H16A | 109.5° | 109.5° |
| C16 | C17 | N20 | 108.1° | 109.5° |
| C16 | C17 | C21 | 111.2° | 109.5° |
| C16 | C17 | C25 | 108.4° | 109.5° |
| C17 | C16 | H16 | 109.5° | 109.5° |
| C17 | C16 | H16A | 109.6° | 109.5° |
| N20 | C17 | C21 | 108.6° | 109.5° |
| N20 | C17 | C25 | 109.5° | 109.5° |
| C17 | N20 | HN20 | 109.5° | 111.0° |
| C17 | N20 | HN2A | 109.4° | 111.0° |
| C21 | C17 | C25 | 111.0° | 109.4° |
| C17 | C21 | H21 | 109.5° | 109.5° |
| C17 | C21 | H21A | 109.5° | 109.5° |
| C17 | C21 | H21B | 109.5° | 109.4° |
| C17 | C25 | H25 | 109.5° | 109.4° |
| C17 | C25 | H25A | 109.5° | 109.5° |
| C17 | C25 | H25B | 109.4° | 109.5° |
| N32 | C33 | C34 | 117.4° | 120.0° |
| N32 | C33 | C38 | 122.7° | 120.0° |
| C33 | N32 | HN32 | 118.9° | 120.0° |
| C34 | C33 | C38 | 119.9° | 120.0° |
| C33 | C34 | C35 | 119.4° | 120.0° |
| C33 | C34 | H34 | 120.3° | 120.0° |
| C33 | C38 | C37 | 120.6° | 120.0° |
| C33 | C38 | H38 | 119.7° | 120.0° |
| C34 | C35 | C36 | 120.8° | 120.0° |
| C34 | C35 | O48 | 119.9° | 120.0° |
| C35 | C34 | H34 | 120.3° | 120.0° |
| C36 | C35 | O48 | 119.3° | 120.0° |
| C35 | C36 | C37 | 120.2° | 120.0° |
| C35 | C36 | H36 | 119.9° | 120.0° |
| C35 | O48 | C54 | 118.3° | 117.1° |
| C36 | C37 | C38 | 119.0° | 120.0° |
| C36 | C37 | O49 | 119.4° | 120.0° |
| C37 | C36 | H36 | 119.9° | 120.0° |
| C38 | C37 | O49 | 121.6° | 120.0° |
| C37 | C38 | H38 | 119.7° | 120.0° |
| C37 | O49 | C50 | 122.3° | 117.0° |
| O43 | C42 | N44 | 125.8° | 120.0° |
| C42 | N44 | HN44 | 120.0° | 120.0° |
| C42 | N44 | HN4A | 120.0° | 120.0° |
| O48 | C54 | H54 | 109.5° | 109.4° |
| O48 | C54 | H54A | 109.5° | 109.4° |
| O48 | C54 | H54B | 109.5° | 109.5° |
| O49 | C50 | H50 | 109.5° | 109.5° |
| O49 | C50 | H50A | 109.5° | 109.5° |
| O49 | C50 | H50B | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| HN20 | N20 | HN2A | 109.5° | 111.0° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.4° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.4° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| HN44 | N44 | HN4A | 120.0° | 120.0° |
| H50 | C50 | H50A | 109.5° | 109.5° |
| H50 | C50 | H50B | 109.5° | 109.4° |
| H50A | C50 | H50B | 109.5° | 109.4° |
| H54 | C54 | H54A | 109.4° | 109.5° |
| H54 | C54 | H54B | 109.5° | 109.5° |
| H54A | C54 | H54B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | N32 | 178.3° | 179.7° |
| C1 | N2 | N3 | C4 | 0.8° | 0.0° |
| C1 | N2 | N3 | C6 | 179.4° | 180.0° |
| N2 | C1 | C5 | C4 | 1.6° | 0.0° |
| N2 | C1 | C5 | C42 | 178.7° | 179.9° |
| N2 | C1 | N32 | C33 | 2.3° | 5.4° |
| N2 | C1 | N32 | HN32 | 177.7° | 174.6° |
| C5 | C1 | N2 | N3 | 1.4° | 0.0° |
| C1 | C5 | C4 | N3 | 1.0° | 0.0° |
| C1 | C5 | C4 | C42 | 177.2° | 180.0° |
| C1 | C5 | C4 | N9 | 178.9° | 180.0° |
| C5 | C1 | N32 | C33 | 175.7° | 174.2° |
| C1 | C5 | C42 | O43 | 15.2° | 90.0° |
| C1 | C5 | C42 | N44 | 164.4° | 90.0° |
| C5 | C1 | N32 | HN32 | 4.3° | 5.7° |
| N32 | C1 | N2 | N3 | 179.7° | 179.7° |
| N32 | C1 | C5 | C4 | 179.9° | 179.7° |
| N32 | C1 | C5 | C42 | 2.9° | 0.2° |
| C1 | N32 | C33 | HN32 | 180.0° | 180.0° |
| C1 | N32 | C33 | C34 | 175.8° | 154.7° |
| C1 | N32 | C33 | C38 | 3.9° | 25.5° |
| N2 | N3 | C4 | C6 | 178.6° | 180.0° |
| N2 | N3 | C4 | C5 | 0.1° | 0.0° |
| N2 | N3 | C4 | N9 | 178.2° | 180.0° |
| N2 | N3 | C6 | C7 | 178.7° | 180.0° |
| N2 | N3 | C6 | N15 | 1.4° | 0.0° |
| N3 | C4 | C5 | N9 | 178.0° | 180.0° |
| N3 | C4 | C5 | C42 | 178.2° | 179.9° |
| C4 | N3 | C6 | C7 | 0.2° | 0.0° |
| C4 | N3 | C6 | N15 | 179.9° | 180.0° |
| N3 | C4 | N9 | C8 | 1.1° | 0.0° |
| C6 | N3 | C4 | C5 | 178.5° | 180.0° |
| C6 | N3 | C4 | N9 | 0.4° | 0.0° |
| N3 | C6 | C7 | N15 | 179.9° | 180.0° |
| N3 | C6 | C7 | C8 | 0.1° | 0.0° |
| N3 | C6 | N15 | C16 | 85.6° | 180.0° |
| N3 | C6 | C7 | H7 | 179.9° | 180.0° |
| N3 | C6 | N15 | HN15 | 154.4° | 0.1° |
| C5 | C4 | N9 | C8 | 178.6° | 180.0° |
| C4 | C5 | C42 | O43 | 168.2° | 90.1° |
| C4 | C5 | C42 | N44 | 12.2° | 90.0° |
| N9 | C4 | C5 | C42 | 3.8° | 0.1° |
| C4 | N9 | C8 | C7 | 1.1° | 0.0° |
| C4 | N9 | C8 | C11 | 178.6° | 180.0° |
| C5 | C42 | O43 | N44 | 179.6° | 180.0° |
| C5 | C42 | N44 | HN44 | 179.6° | 0.0° |
| C5 | C42 | N44 | HN4A | 0.4° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N9 | 0.6° | 0.0° |
| C6 | C7 | C8 | C11 | 179.1° | 180.0° |
| C7 | C6 | N15 | C16 | 94.2° | 0.0° |
| C7 | C6 | N15 | HN15 | 25.7° | 179.9° |
| N15 | C6 | C7 | C8 | 180.0° | 180.0° |
| C6 | N15 | C16 | HN15 | 120.0° | 179.9° |
| C6 | N15 | C16 | C17 | 167.1° | 180.0° |
| N15 | C6 | C7 | H7 | 0.1° | 0.0° |
| C6 | N15 | C16 | H16 | 47.1° | 60.1° |
| C6 | N15 | C16 | H16A | 72.9° | 60.0° |
| C7 | C8 | N9 | C11 | 179.7° | 179.9° |
| C7 | C8 | C11 | H11 | 179.8° | 90.0° |
| C7 | C8 | C11 | H11A | 60.2° | 150.0° |
| C7 | C8 | C11 | H11B | 59.8° | 30.1° |
| N9 | C8 | C7 | H7 | 179.4° | 180.0° |
| N9 | C8 | C11 | H11 | 0.0° | 90.0° |
| N9 | C8 | C11 | H11A | 120.0° | 30.0° |
| N9 | C8 | C11 | H11B | 120.0° | 150.0° |
| C11 | C8 | C7 | H7 | 0.9° | 0.0° |
| C8 | C11 | H11 | H11A | 120.0° | 120.0° |
| C8 | C11 | H11 | H11B | 120.0° | 120.1° |
| C8 | C11 | H11A | H11B | 120.0° | 120.0° |
| N15 | C16 | C17 | H16 | 120.0° | 119.9° |
| N15 | C16 | C17 | H16A | 120.0° | 120.0° |
| N15 | C16 | C17 | N20 | 161.6° | 55.0° |
| N15 | C16 | C17 | C21 | 42.5° | 65.0° |
| N15 | C16 | C17 | C25 | 79.8° | 175.0° |
| N15 | C16 | H16 | H16A | 120.1° | 120.0° |
| C16 | C17 | N20 | C21 | 120.7° | 120.0° |
| C16 | C17 | N20 | C25 | 117.9° | 120.0° |
| C16 | C17 | C21 | C25 | 120.8° | 120.0° |
| C17 | C16 | N15 | HN15 | 72.9° | 0.1° |
| C17 | C16 | H16 | H16A | 120.1° | 120.0° |
| C16 | C17 | N20 | HN20 | 180.0° | 60.0° |
| C16 | C17 | N20 | HN2A | 60.0° | 64.0° |
| C16 | C17 | C21 | H21 | 180.0° | 59.9° |
| C16 | C17 | C21 | H21A | 60.0° | 180.0° |
| C16 | C17 | C21 | H21B | 60.0° | 60.0° |
| C16 | C17 | C25 | H25 | 180.0° | 60.0° |
| C16 | C17 | C25 | H25A | 60.0° | 180.0° |
| C16 | C17 | C25 | H25B | 60.0° | 60.0° |
| N20 | C17 | C21 | C25 | 120.4° | 120.0° |
| N20 | C17 | C16 | H16 | 41.7° | 175.0° |
| N20 | C17 | C16 | H16A | 78.4° | 65.0° |
| C17 | N20 | HN20 | HN2A | 120.0° | 124.0° |
| N20 | C17 | C21 | H21 | 61.2° | 180.0° |
| N20 | C17 | C21 | H21A | 178.8° | 59.9° |
| N20 | C17 | C21 | H21B | 58.8° | 60.0° |
| N20 | C17 | C25 | H25 | 62.3° | 60.0° |
| N20 | C17 | C25 | H25A | 57.7° | 60.0° |
| N20 | C17 | C25 | H25B | 177.7° | 180.0° |
| C21 | C17 | C16 | H16 | 77.4° | 54.9° |
| C21 | C17 | C16 | H16A | 162.5° | 175.0° |
| C21 | C17 | N20 | HN20 | 59.3° | 180.0° |
| C21 | C17 | N20 | HN2A | 60.7° | 56.1° |
| C17 | C21 | H21 | H21A | 120.0° | 120.1° |
| C17 | C21 | H21 | H21B | 120.0° | 120.0° |
| C17 | C21 | H21A | H21B | 120.0° | 120.0° |
| C21 | C17 | C25 | H25 | 57.5° | 180.0° |
| C21 | C17 | C25 | H25A | 177.6° | 60.0° |
| C21 | C17 | C25 | H25B | 62.4° | 60.0° |
| C25 | C17 | C16 | H16 | 160.2° | 65.0° |
| C25 | C17 | C16 | H16A | 40.2° | 55.0° |
| C25 | C17 | N20 | HN20 | 62.1° | 60.0° |
| C25 | C17 | N20 | HN2A | 177.9° | 176.0° |
| C25 | C17 | C21 | H21 | 59.2° | 60.0° |
| C25 | C17 | C21 | H21A | 60.8° | 60.0° |
| C25 | C17 | C21 | H21B | 179.2° | 180.0° |
| C17 | C25 | H25 | H25A | 120.0° | 120.0° |
| C17 | C25 | H25 | H25B | 120.0° | 120.0° |
| C17 | C25 | H25A | H25B | 120.0° | 120.1° |
| N32 | C33 | C34 | C38 | 179.7° | 179.8° |
| N32 | C33 | C34 | C35 | 179.0° | 180.0° |
| N32 | C33 | C38 | C37 | 178.7° | 179.7° |
| N32 | C33 | C34 | H34 | 0.9° | 0.1° |
| N32 | C33 | C38 | H38 | 1.3° | 0.1° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.5° | 0.0° |
| C33 | C34 | C35 | O48 | 177.7° | 180.0° |
| C34 | C33 | C38 | C37 | 0.9° | 0.5° |
| C34 | C33 | N32 | HN32 | 4.2° | 25.4° |
| C34 | C33 | C38 | H38 | 179.1° | 179.7° |
| C38 | C33 | C34 | C35 | 0.6° | 0.2° |
| C33 | C38 | C37 | C36 | 1.1° | 0.5° |
| C33 | C38 | C37 | H38 | 180.0° | 179.8° |
| C33 | C38 | C37 | O49 | 178.3° | 179.7° |
| C38 | C33 | N32 | HN32 | 176.1° | 154.4° |
| C38 | C33 | C34 | H34 | 179.4° | 179.7° |
| C34 | C35 | C36 | O48 | 178.3° | 180.0° |
| C34 | C35 | C36 | C37 | 0.7° | 0.0° |
| C34 | C35 | O48 | C54 | 140.2° | 180.0° |
| C34 | C35 | C36 | H36 | 179.3° | 180.0° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 1.0° | 0.3° |
| C35 | C36 | C37 | O49 | 178.4° | 179.9° |
| C36 | C35 | O48 | C54 | 38.1° | 0.0° |
| C36 | C35 | C34 | H34 | 179.5° | 180.0° |
| O48 | C35 | C36 | C37 | 177.5° | 180.0° |
| O48 | C35 | C34 | H34 | 2.3° | 0.0° |
| O48 | C35 | C36 | H36 | 2.5° | 0.0° |
| C35 | O48 | C54 | H54 | 180.0° | 60.0° |
| C35 | O48 | C54 | H54A | 60.0° | 59.9° |
| C35 | O48 | C54 | H54B | 60.0° | 180.0° |
| C36 | C37 | C38 | O49 | 179.4° | 179.8° |
| C36 | C37 | O49 | C50 | 36.2° | 0.0° |
| C36 | C37 | C38 | H38 | 178.9° | 179.7° |
| C38 | C37 | O49 | C50 | 144.4° | 179.7° |
| C38 | C37 | C36 | H36 | 179.0° | 179.7° |
| O49 | C37 | C36 | H36 | 1.5° | 0.0° |
| O49 | C37 | C38 | H38 | 1.7° | 0.1° |
| C37 | O49 | C50 | H50 | 180.0° | 60.1° |
| C37 | O49 | C50 | H50A | 60.0° | 60.0° |
| C37 | O49 | C50 | H50B | 60.0° | 180.0° |
| O43 | C42 | N44 | HN44 | 0.0° | 180.0° |
| O43 | C42 | N44 | HN4A | 180.0° | 0.1° |
| C42 | N44 | HN44 | HN4A | 180.0° | 179.9° |
| O48 | C54 | H54 | H54A | 120.0° | 119.9° |
| O48 | C54 | H54 | H54B | 120.0° | 120.1° |
| O48 | C54 | H54A | H54B | 120.0° | 120.0° |
| O49 | C50 | H50 | H50A | 120.0° | 120.1° |
| O49 | C50 | H50 | H50B | 120.0° | 120.0° |
| O49 | C50 | H50A | H50B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| HN15 | N15 | C16 | H16 | 167.1° | 120.0° |
| HN15 | N15 | C16 | H16A | 47.1° | 119.9° |
| H21 | C21 | H21A | H21B | 120.0° | 119.9° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H50 | C50 | H50A | H50B | 120.0° | 120.0° |
| H54 | C54 | H54A | H54B | 120.0° | 120.1° |
