KSC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | doub | 1.31Å | 1.36Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.48Å | Aromatic |
| C1 | N16 | sing | 1.39Å | 1.35Å | |
| N3 | N2 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.48Å | Aromatic |
| C5 | C23 | sing | 1.46Å | 1.48Å | |
| N11 | C6 | sing | 1.38Å | 1.36Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N9 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| N11 | C12 | sing | 1.46Å | 1.46Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | N16 | sing | 1.40Å | 1.36Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O26 | C20 | sing | 1.36Å | 1.37Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | N25 | sing | 1.35Å | 1.33Å | |
| C23 | O24 | doub | 1.22Å | 1.21Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| N25 | HN2A | sing | 0.97Å | 1.00Å | |
| O26 | C27 | sing | 1.43Å | 1.43Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 111.3° | 108.5° |
| N2 | C1 | N16 | 124.2° | 125.7° |
| C1 | N2 | N3 | 103.3° | 109.5° |
| C5 | C1 | N16 | 124.4° | 125.7° |
| C1 | C5 | C4 | 104.8° | 106.8° |
| C1 | C5 | C23 | 130.8° | 126.6° |
| C1 | N16 | C17 | 120.1° | 120.0° |
| C1 | N16 | HN16 | 119.9° | 120.0° |
| N2 | N3 | C6 | 123.1° | 132.0° |
| N2 | N3 | C4 | 116.9° | 108.3° |
| C6 | N3 | C4 | 119.9° | 119.6° |
| N3 | C6 | N11 | 120.3° | 120.6° |
| N3 | C6 | C7 | 118.2° | 118.9° |
| N3 | C4 | N9 | 124.8° | 120.9° |
| N3 | C4 | C5 | 103.7° | 106.8° |
| N9 | C4 | C5 | 131.5° | 132.3° |
| C4 | N9 | C8 | 116.6° | 121.2° |
| C4 | C5 | C23 | 124.4° | 126.5° |
| C5 | C23 | N25 | 119.3° | 120.0° |
| C5 | C23 | O24 | 118.6° | 120.0° |
| N11 | C6 | C7 | 121.5° | 120.5° |
| C6 | N11 | C12 | 121.7° | 120.0° |
| C6 | N11 | HN11 | 105.6° | 120.0° |
| C6 | C7 | C8 | 120.1° | 119.1° |
| C6 | C7 | H7 | 119.9° | 120.5° |
| C8 | C7 | H7 | 120.0° | 120.5° |
| C7 | C8 | C10 | 119.2° | 119.9° |
| C7 | C8 | N9 | 120.3° | 120.2° |
| C10 | C8 | N9 | 120.5° | 119.9° |
| C8 | C10 | H10 | 109.5° | 109.4° |
| C8 | C10 | H10A | 109.4° | 109.5° |
| C8 | C10 | H10B | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C12 | N11 | HN11 | 105.6° | 120.0° |
| N11 | C12 | C13 | 111.3° | 109.5° |
| N11 | C12 | H12 | 108.8° | 109.5° |
| N11 | C12 | H12A | 108.9° | 109.5° |
| C13 | C12 | H12 | 108.9° | 109.5° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| C12 | C13 | C14 | 109.7° | 117.5° |
| C12 | C13 | C15 | 109.3° | 117.5° |
| C12 | C13 | H13 | 101.8° | 115.6° |
| H12 | C12 | H12A | 110.1° | 109.5° |
| C14 | C13 | C15 | 60.1° | 60.0° |
| C14 | C13 | H13 | 135.4° | 117.5° |
| C13 | C14 | C15 | 59.9° | 60.0° |
| C13 | C14 | H14 | 130.9° | 117.6° |
| C13 | C14 | H14A | 130.9° | 117.5° |
| C15 | C13 | H13 | 135.7° | 117.5° |
| C13 | C15 | C14 | 60.0° | 60.0° |
| C13 | C15 | H15 | 130.9° | 117.5° |
| C13 | C15 | H15A | 130.9° | 117.5° |
| C15 | C14 | H14 | 130.9° | 117.5° |
| C15 | C14 | H14A | 130.9° | 117.5° |
| C14 | C15 | H15 | 130.9° | 117.5° |
| C14 | C15 | H15A | 130.9° | 117.5° |
| H14 | C14 | H14A | 81.7° | 115.5° |
| H15 | C15 | H15A | 81.8° | 115.5° |
| C17 | N16 | HN16 | 119.9° | 120.0° |
| N16 | C17 | C22 | 120.8° | 120.0° |
| N16 | C17 | C18 | 119.5° | 120.0° |
| C22 | C17 | C18 | 119.7° | 119.9° |
| C17 | C22 | C21 | 120.4° | 120.0° |
| C17 | C22 | H22 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | O26 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| O26 | C20 | C21 | 119.9° | 120.0° |
| C20 | O26 | C27 | 120.7° | 117.0° |
| C20 | C21 | C22 | 119.8° | 120.1° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C22 | C21 | H21 | 120.1° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| N25 | C23 | O24 | 122.1° | 120.0° |
| C23 | N25 | HN25 | 120.0° | 120.0° |
| C23 | N25 | HN2A | 120.0° | 120.0° |
| HN25 | N25 | HN2A | 120.0° | 120.1° |
| O26 | C27 | H27 | 109.5° | 109.4° |
| O26 | C27 | H27A | 109.5° | 109.5° |
| O26 | C27 | H27B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | N16 | 177.7° | 179.7° |
| C1 | N2 | N3 | C6 | 179.4° | 180.0° |
| C1 | N2 | N3 | C4 | 0.3° | 0.0° |
| N2 | C1 | C5 | C4 | 1.3° | 0.0° |
| N2 | C1 | C5 | C23 | 179.6° | 179.7° |
| N2 | C1 | N16 | C17 | 31.6° | 5.8° |
| N2 | C1 | N16 | HN16 | 148.4° | 174.2° |
| C5 | C1 | N2 | N3 | 1.0° | 0.0° |
| C1 | C5 | C4 | N3 | 1.0° | 0.0° |
| C1 | C5 | C4 | N9 | 179.6° | 180.0° |
| C1 | C5 | C4 | C23 | 178.5° | 179.7° |
| C5 | C1 | N16 | C17 | 145.8° | 174.5° |
| C5 | C1 | N16 | HN16 | 34.2° | 5.5° |
| C1 | C5 | C23 | N25 | 153.0° | 89.9° |
| C1 | C5 | C23 | O24 | 25.3° | 90.0° |
| N16 | C1 | N2 | N3 | 178.6° | 179.7° |
| N16 | C1 | C5 | C4 | 178.9° | 179.7° |
| N16 | C1 | C5 | C23 | 2.7° | 0.0° |
| C1 | N16 | C17 | HN16 | 180.0° | 180.0° |
| C1 | N16 | C17 | C22 | 32.5° | 151.0° |
| C1 | N16 | C17 | C18 | 148.0° | 29.2° |
| N2 | N3 | C6 | C4 | 179.7° | 179.9° |
| N2 | N3 | C4 | N9 | 179.9° | 180.0° |
| N2 | N3 | C4 | C5 | 0.5° | 0.0° |
| N2 | N3 | C6 | N11 | 0.4° | 0.0° |
| N2 | N3 | C6 | C7 | 179.8° | 180.0° |
| C6 | N3 | C4 | N9 | 0.3° | 0.0° |
| C6 | N3 | C4 | C5 | 179.8° | 180.0° |
| N3 | C6 | N11 | C7 | 179.4° | 180.0° |
| N3 | C6 | C7 | C8 | 0.4° | 0.0° |
| N3 | C6 | C7 | H7 | 179.6° | 180.0° |
| N3 | C6 | N11 | C12 | 123.1° | 180.0° |
| N3 | C6 | N11 | HN11 | 116.9° | 0.0° |
| N3 | C4 | N9 | C5 | 179.3° | 180.0° |
| N3 | C4 | C5 | C23 | 179.5° | 179.7° |
| C4 | N3 | C6 | N11 | 179.9° | 180.0° |
| C4 | N3 | C6 | C7 | 0.5° | 0.0° |
| N3 | C4 | N9 | C8 | 0.0° | 0.0° |
| N9 | C4 | C5 | C23 | 1.2° | 0.3° |
| C4 | N9 | C8 | C7 | 0.1° | 0.0° |
| C4 | N9 | C8 | C10 | 179.5° | 180.0° |
| C5 | C4 | N9 | C8 | 179.3° | 180.0° |
| C4 | C5 | C23 | N25 | 25.1° | 89.7° |
| C4 | C5 | C23 | O24 | 156.6° | 90.3° |
| C5 | C23 | N25 | O24 | 178.3° | 179.9° |
| C5 | C23 | N25 | HN25 | 178.3° | 0.0° |
| C5 | C23 | N25 | HN2A | 1.7° | 180.0° |
| N11 | C6 | C7 | C8 | 179.8° | 180.0° |
| N11 | C6 | C7 | H7 | 0.2° | 0.1° |
| C6 | N11 | C12 | HN11 | 120.0° | 180.0° |
| C6 | N11 | C12 | C13 | 69.5° | 180.0° |
| C6 | N11 | C12 | H12 | 50.5° | 60.0° |
| C6 | N11 | C12 | H12A | 170.5° | 60.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C10 | 179.7° | 180.0° |
| C6 | C7 | C8 | N9 | 0.1° | 0.0° |
| C7 | C6 | N11 | C12 | 57.4° | 0.0° |
| C7 | C6 | N11 | HN11 | 62.5° | 180.0° |
| C7 | C8 | C10 | N9 | 179.6° | 180.0° |
| C7 | C8 | C10 | H10 | 179.6° | 90.0° |
| C7 | C8 | C10 | H10A | 59.6° | 150.0° |
| C7 | C8 | C10 | H10B | 60.4° | 29.9° |
| H7 | C7 | C8 | C10 | 0.3° | 0.0° |
| H7 | C7 | C8 | N9 | 179.9° | 179.9° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 119.9° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| N9 | C8 | C10 | H10 | 0.0° | 90.0° |
| N9 | C8 | C10 | H10A | 120.0° | 30.0° |
| N9 | C8 | C10 | H10B | 120.0° | 150.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| N11 | C12 | C13 | H12 | 120.0° | 120.0° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | H12 | H12A | 119.2° | 120.0° |
| N11 | C12 | C13 | C14 | 175.8° | 175.0° |
| N11 | C12 | C13 | C15 | 120.1° | 116.4° |
| N11 | C12 | C13 | H13 | 27.9° | 29.4° |
| HN11 | N11 | C12 | C13 | 170.5° | 0.0° |
| HN11 | N11 | C12 | H12 | 69.5° | 120.0° |
| HN11 | N11 | C12 | H12A | 50.5° | 120.0° |
| C13 | C12 | H12 | H12A | 119.3° | 120.0° |
| C12 | C13 | C14 | C15 | 101.5° | 107.5° |
| C12 | C13 | C14 | H13 | 132.2° | 145.0° |
| C12 | C13 | C15 | H13 | 131.9° | 145.1° |
| C12 | C13 | C14 | H14 | 18.5° | 0.0° |
| C12 | C13 | C14 | H14A | 138.6° | 145.0° |
| C12 | C13 | C15 | H15 | 137.9° | 145.1° |
| C12 | C13 | C15 | H15A | 17.8° | 0.0° |
| H12 | C12 | C13 | C14 | 64.2° | 65.0° |
| H12 | C12 | C13 | C15 | 0.1° | 3.6° |
| H12 | C12 | C13 | H13 | 147.9° | 149.4° |
| H12A | C12 | C13 | C14 | 55.8° | 55.0° |
| H12A | C12 | C13 | C15 | 120.0° | 123.6° |
| H12A | C12 | C13 | H13 | 92.1° | 90.6° |
| C14 | C13 | C15 | H13 | 125.9° | 107.5° |
| C13 | C14 | C15 | H14 | 120.0° | 107.5° |
| C13 | C14 | C15 | H14A | 120.0° | 107.5° |
| C13 | C14 | H14 | H14A | 138.6° | 145.7° |
| C14 | C13 | C15 | H15 | 120.0° | 107.5° |
| C14 | C13 | C15 | H15A | 120.0° | 107.5° |
| C13 | C15 | H15 | H15A | 138.6° | 145.7° |
| H13 | C13 | C14 | H14 | 113.6° | 145.0° |
| H13 | C13 | C14 | H14A | 6.4° | 0.0° |
| H13 | C13 | C15 | H15 | 6.0° | 0.0° |
| H13 | C13 | C15 | H15A | 114.1° | 145.1° |
| C15 | C14 | H14 | H14A | 138.6° | 145.7° |
| C14 | C15 | H15 | H15A | 138.6° | 145.6° |
| H14 | C14 | C15 | H15 | 120.0° | 144.9° |
| H14 | C14 | C15 | H15A | 0.0° | 0.0° |
| H14A | C14 | C15 | H15 | 0.0° | 0.0° |
| H14A | C14 | C15 | H15A | 120.0° | 145.0° |
| N16 | C17 | C22 | C18 | 179.5° | 179.8° |
| N16 | C17 | C18 | C19 | 179.9° | 180.0° |
| N16 | C17 | C18 | H18 | 0.0° | 0.0° |
| N16 | C17 | C22 | C21 | 179.9° | 179.7° |
| N16 | C17 | C22 | H22 | 0.1° | 0.3° |
| HN16 | N16 | C17 | C22 | 147.5° | 29.0° |
| HN16 | N16 | C17 | C18 | 32.0° | 150.8° |
| C22 | C17 | C18 | C19 | 0.4° | 0.2° |
| C22 | C17 | C18 | H18 | 179.6° | 179.7° |
| C17 | C22 | C21 | C20 | 0.5° | 0.6° |
| C17 | C22 | C21 | H22 | 180.0° | 179.4° |
| C17 | C22 | C21 | H21 | 179.5° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | C17 | C22 | C21 | 0.4° | 0.5° |
| C18 | C17 | C22 | H22 | 179.6° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | O26 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| H18 | C18 | C19 | C20 | 179.5° | 180.0° |
| H18 | C18 | C19 | H19 | 0.6° | 0.0° |
| C19 | C20 | O26 | C21 | 179.5° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.3° |
| C19 | C20 | C21 | H21 | 179.4° | 179.9° |
| C19 | C20 | O26 | C27 | 67.3° | 180.0° |
| H19 | C19 | C20 | O26 | 0.2° | 0.0° |
| H19 | C19 | C20 | C21 | 179.4° | 180.0° |
| O26 | C20 | C21 | C22 | 179.9° | 179.7° |
| O26 | C20 | C21 | H21 | 0.1° | 0.1° |
| C20 | O26 | C27 | H27 | 180.0° | 59.9° |
| C20 | O26 | C27 | H27A | 60.0° | 180.0° |
| C20 | O26 | C27 | H27B | 60.0° | 60.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | H22 | 179.5° | 180.0° |
| C21 | C20 | O26 | C27 | 113.1° | 0.0° |
| H21 | C21 | C22 | H22 | 0.5° | 0.3° |
| C23 | N25 | HN25 | HN2A | 180.0° | 180.0° |
| O24 | C23 | N25 | HN25 | 0.0° | 180.0° |
| O24 | C23 | N25 | HN2A | 180.0° | 0.0° |
| O26 | C27 | H27 | H27A | 120.0° | 120.0° |
| O26 | C27 | H27 | H27B | 120.0° | 119.9° |
| O26 | C27 | H27A | H27B | 120.0° | 120.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
