K51
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C13 | trip | 1.14Å | 1.16Å | |
| C13 | C10 | sing | 1.43Å | 1.28Å | |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C5 | sing | 1.47Å | 1.50Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | N5 | sing | 1.39Å | 1.35Å | |
| C4 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C14 | sing | 1.47Å | 1.45Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O1 | sing | 1.43Å | 1.43Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C13 | C10 | 174.1° | 180.0° |
| C13 | C10 | C9 | 120.7° | 120.0° |
| C13 | C10 | C11 | 119.1° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | C7 | 120.9° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C7 | C12 | H12 | 119.6° | 120.0° |
| C12 | C7 | C8 | 118.9° | 120.0° |
| C12 | C7 | C5 | 118.3° | 120.0° |
| C8 | C7 | C5 | 122.6° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C7 | C5 | N2 | 122.6° | 126.6° |
| C7 | C5 | C6 | 129.2° | 126.7° |
| C9 | C8 | H8 | 119.7° | 119.9° |
| C8 | C9 | H9 | 120.2° | 120.1° |
| N2 | C5 | C6 | 108.0° | 106.7° |
| C5 | N2 | C1 | 109.2° | 107.1° |
| C5 | N2 | N1 | 128.7° | 132.8° |
| C5 | C6 | N3 | 105.8° | 108.2° |
| C5 | C6 | H6 | 127.1° | 125.9° |
| N3 | C6 | H6 | 127.1° | 125.9° |
| C6 | N3 | C1 | 109.2° | 109.5° |
| N3 | C1 | C2 | 132.2° | 132.2° |
| N3 | C1 | N2 | 107.7° | 108.5° |
| C2 | C1 | N2 | 120.1° | 119.3° |
| C1 | C2 | C3 | 118.9° | 119.3° |
| C1 | C2 | H2 | 120.5° | 120.4° |
| C1 | N2 | N1 | 122.1° | 120.1° |
| C3 | C2 | H2 | 120.6° | 120.3° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | N5 | 119.9° | 119.7° |
| C3 | C4 | N1 | 120.1° | 120.6° |
| N5 | C4 | N1 | 120.1° | 119.7° |
| C4 | N5 | C14 | 121.4° | 120.0° |
| C4 | N5 | HN5 | 105.6° | 120.0° |
| C4 | N1 | N2 | 118.7° | 120.6° |
| C14 | N5 | HN5 | 105.7° | 120.0° |
| N5 | C14 | C16 | 107.3° | 109.5° |
| N5 | C14 | C15 | 110.2° | 109.4° |
| N5 | C14 | H14 | 112.9° | 109.5° |
| C16 | C14 | C15 | 116.0° | 109.5° |
| C16 | C14 | H14 | 106.8° | 109.5° |
| C14 | C16 | C18 | 115.6° | 109.4° |
| C14 | C16 | C17 | 108.3° | 109.4° |
| C14 | C16 | H16 | 106.4° | 109.5° |
| C15 | C14 | H14 | 103.7° | 109.5° |
| C14 | C15 | O1 | 112.0° | 109.5° |
| C14 | C15 | H151 | 108.6° | 109.5° |
| C14 | C15 | H152 | 108.1° | 109.4° |
| O1 | C15 | H151 | 108.6° | 109.5° |
| O1 | C15 | H152 | 108.1° | 109.4° |
| C15 | O1 | HO1 | 109.5° | 114.0° |
| H151 | C15 | H152 | 111.5° | 109.4° |
| C18 | C16 | C17 | 110.6° | 109.5° |
| C18 | C16 | H16 | 103.9° | 109.5° |
| C16 | C18 | H181 | 109.5° | 109.4° |
| C16 | C18 | H182 | 109.5° | 109.4° |
| C16 | C18 | H183 | 109.5° | 109.5° |
| C17 | C16 | H16 | 111.9° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.4° | 109.5° |
| C16 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C13 | C10 | C9 | 23.5° | 160.5° |
| N4 | C13 | C10 | C11 | 156.6° | 19.2° |
| C13 | C10 | C9 | C11 | 179.9° | 179.7° |
| C13 | C10 | C11 | C12 | 179.9° | 180.0° |
| C13 | C10 | C11 | H11 | 0.1° | 0.1° |
| C13 | C10 | C9 | C8 | 179.6° | 179.7° |
| C13 | C10 | C9 | H9 | 0.4° | 0.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | H11 | 179.8° | 179.8° |
| C10 | C9 | C8 | C7 | 1.6° | 0.5° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 178.4° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.9° | 0.1° |
| C10 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.5° |
| C11 | C10 | C9 | H9 | 179.5° | 179.7° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 2.0° | 0.1° |
| C11 | C12 | C7 | C5 | 177.2° | 179.9° |
| H11 | C11 | C12 | C7 | 179.1° | 180.0° |
| H11 | C11 | C12 | H12 | 0.9° | 0.1° |
| C12 | C7 | C8 | C5 | 175.0° | 180.0° |
| C12 | C7 | C8 | C9 | 2.3° | 0.3° |
| C12 | C7 | C8 | H8 | 177.7° | 179.9° |
| C12 | C7 | C5 | N2 | 159.7° | 175.0° |
| C12 | C7 | C5 | C6 | 25.9° | 5.3° |
| H12 | C12 | C7 | C8 | 178.0° | 180.0° |
| H12 | C12 | C7 | C5 | 2.8° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C7 | C8 | C9 | H9 | 178.4° | 179.7° |
| C8 | C7 | C5 | N2 | 25.3° | 5.0° |
| C8 | C7 | C5 | C6 | 149.1° | 174.7° |
| C5 | C7 | C8 | C9 | 177.3° | 179.7° |
| C5 | C7 | C8 | H8 | 2.7° | 0.1° |
| C7 | C5 | N2 | C6 | 175.4° | 179.8° |
| C7 | C5 | C6 | N3 | 176.7° | 180.0° |
| C7 | C5 | C6 | H6 | 3.3° | 0.1° |
| C7 | C5 | N2 | C1 | 177.1° | 179.8° |
| C7 | C5 | N2 | N1 | 3.7° | 0.7° |
| H8 | C8 | C9 | H9 | 1.6° | 0.1° |
| N2 | C5 | C6 | N3 | 1.7° | 0.2° |
| N2 | C5 | C6 | H6 | 178.3° | 179.7° |
| C5 | N2 | C1 | N3 | 1.0° | 0.4° |
| C5 | N2 | C1 | C2 | 179.0° | 179.8° |
| C5 | N2 | C1 | N1 | 179.3° | 179.3° |
| C5 | N2 | N1 | C4 | 178.8° | 179.6° |
| C5 | C6 | N3 | H6 | 180.0° | 179.9° |
| C5 | C6 | N3 | C1 | 1.1° | 0.1° |
| C6 | C5 | N2 | C1 | 1.7° | 0.4° |
| C6 | C5 | N2 | N1 | 179.1° | 179.5° |
| C6 | N3 | C1 | C2 | 179.9° | 180.0° |
| C6 | N3 | C1 | N2 | 0.1° | 0.3° |
| H6 | C6 | N3 | C1 | 178.9° | 180.0° |
| N3 | C1 | C2 | N2 | 179.9° | 179.7° |
| N3 | C1 | C2 | C3 | 180.0° | 180.0° |
| N3 | C1 | C2 | H2 | 0.1° | 0.1° |
| N3 | C1 | N2 | N1 | 179.7° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | N2 | N1 | 0.2° | 0.6° |
| N2 | C1 | C2 | C3 | 0.0° | 0.3° |
| N2 | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | N2 | N1 | C4 | 0.3° | 0.6° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N5 | 179.5° | 180.0° |
| C2 | C3 | C4 | N1 | 0.2° | 0.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | N5 | N1 | 179.7° | 180.0° |
| C3 | C4 | N1 | N2 | 0.1° | 0.2° |
| C3 | C4 | N5 | C14 | 160.2° | 180.0° |
| C3 | C4 | N5 | HN5 | 40.2° | 0.1° |
| H3 | C3 | C4 | N5 | 0.5° | 0.1° |
| H3 | C3 | C4 | N1 | 179.8° | 180.0° |
| N5 | C4 | N1 | N2 | 179.7° | 179.7° |
| C4 | N5 | C14 | HN5 | 120.0° | 179.9° |
| C4 | N5 | C14 | C16 | 136.7° | 85.0° |
| C4 | N5 | C14 | C15 | 96.1° | 155.0° |
| C4 | N5 | C14 | H14 | 19.3° | 35.0° |
| N1 | C4 | N5 | C14 | 20.1° | 0.0° |
| N1 | C4 | N5 | HN5 | 140.1° | 180.0° |
| N5 | C14 | C16 | C15 | 123.7° | 119.9° |
| N5 | C14 | C16 | H14 | 121.4° | 120.0° |
| N5 | C14 | C15 | H14 | 121.1° | 120.0° |
| N5 | C14 | C15 | O1 | 52.0° | 65.1° |
| N5 | C14 | C15 | H151 | 68.0° | 55.0° |
| N5 | C14 | C15 | H152 | 170.9° | 175.0° |
| N5 | C14 | C16 | C18 | 143.3° | 60.1° |
| N5 | C14 | C16 | C17 | 92.0° | 180.0° |
| N5 | C14 | C16 | H16 | 28.5° | 60.0° |
| HN5 | N5 | C14 | C16 | 16.7° | 94.9° |
| HN5 | N5 | C14 | C15 | 143.9° | 25.0° |
| HN5 | N5 | C14 | H14 | 100.7° | 145.0° |
| C16 | C14 | C15 | H14 | 116.7° | 120.0° |
| C16 | C14 | C15 | O1 | 70.2° | 54.9° |
| C16 | C14 | C15 | H151 | 169.8° | 175.0° |
| C16 | C14 | C15 | H152 | 48.7° | 65.0° |
| C14 | C16 | C18 | C17 | 123.5° | 119.9° |
| C14 | C16 | C18 | H16 | 116.2° | 120.0° |
| C14 | C16 | C17 | H16 | 117.0° | 120.0° |
| C14 | C16 | C17 | H171 | 169.3° | 60.0° |
| C14 | C16 | C17 | H172 | 70.7° | 180.0° |
| C14 | C16 | C17 | H173 | 49.3° | 60.1° |
| C14 | C16 | C18 | H181 | 120.2° | 60.1° |
| C14 | C16 | C18 | H182 | 0.2° | 180.0° |
| C14 | C16 | C18 | H183 | 119.8° | 60.0° |
| C14 | C15 | O1 | H151 | 120.0° | 120.1° |
| C14 | C15 | O1 | H152 | 118.9° | 119.9° |
| C14 | C15 | H151 | H152 | 119.0° | 119.9° |
| C14 | C15 | O1 | HO1 | 87.5° | 180.0° |
| C15 | C14 | C16 | C18 | 19.6° | 180.0° |
| C15 | C14 | C16 | C17 | 144.3° | 60.1° |
| C15 | C14 | C16 | H16 | 95.2° | 60.0° |
| H14 | C14 | C15 | O1 | 173.1° | 174.9° |
| H14 | C14 | C15 | H151 | 53.1° | 65.0° |
| H14 | C14 | C15 | H152 | 68.0° | 55.0° |
| H14 | C14 | C16 | C18 | 95.3° | 60.0° |
| H14 | C14 | C16 | C17 | 29.3° | 60.0° |
| H14 | C14 | C16 | H16 | 149.8° | 180.0° |
| O1 | C15 | H151 | H152 | 119.0° | 120.0° |
| H151 | C15 | O1 | HO1 | 32.5° | 59.9° |
| H152 | C15 | O1 | HO1 | 153.6° | 60.1° |
| C18 | C16 | C17 | H16 | 115.4° | 120.1° |
| C18 | C16 | C17 | H171 | 63.1° | 59.9° |
| C18 | C16 | C17 | H172 | 56.9° | 60.1° |
| C18 | C16 | C17 | H173 | 176.9° | 180.0° |
| C16 | C18 | H181 | H182 | 120.0° | 119.9° |
| C16 | C18 | H181 | H183 | 120.0° | 120.1° |
| C16 | C18 | H182 | H183 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.1° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C16 | C18 | H181 | 116.3° | 180.0° |
| C17 | C16 | C18 | H182 | 123.7° | 60.1° |
| C17 | C16 | C18 | H183 | 3.7° | 59.9° |
| H16 | C16 | C17 | H171 | 52.3° | 180.0° |
| H16 | C16 | C17 | H172 | 172.3° | 60.0° |
| H16 | C16 | C17 | H173 | 67.7° | 60.0° |
| H16 | C16 | C18 | H181 | 4.0° | 59.9° |
| H16 | C16 | C18 | H182 | 116.0° | 60.0° |
| H16 | C16 | C18 | H183 | 124.0° | 180.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
