K69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C11 | O1 | sing | 1.43Å | 1.42Å | |
| C10 | N5 | sing | 1.47Å | 1.46Å | |
| O1 | C12 | sing | 1.43Å | 1.42Å | |
| N3 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| N5 | C13 | sing | 1.47Å | 1.46Å | |
| N5 | C8 | sing | 1.39Å | 1.37Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.37Å | |
| N2 | C5 | sing | 1.40Å | 1.40Å | |
| C5 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.39Å | |
| C16 | N | sing | 1.40Å | 1.39Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.38Å | |
| C1 | O | doub | 1.22Å | 1.21Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | O1 | 111.6° | 109.2° |
| C11 | C10 | N5 | 109.8° | 109.3° |
| C10 | C11 | H9 | 108.9° | 109.5° |
| C10 | C11 | H10 | 108.9° | 109.5° |
| C11 | C10 | H11 | 109.4° | 109.5° |
| C11 | C10 | H12 | 109.4° | 109.5° |
| C11 | O1 | C12 | 109.7° | 113.7° |
| O1 | C11 | H9 | 109.0° | 109.5° |
| O1 | C11 | H10 | 108.9° | 109.5° |
| C10 | N5 | C13 | 112.7° | 110.8° |
| C10 | N5 | C8 | 121.8° | 111.0° |
| N5 | C10 | H11 | 109.4° | 109.5° |
| N5 | C10 | H12 | 109.4° | 109.5° |
| O1 | C12 | C13 | 111.6° | 109.2° |
| O1 | C12 | H2 | 108.9° | 109.5° |
| O1 | C12 | H3 | 109.0° | 109.5° |
| C8 | N3 | C9 | 115.0° | 120.9° |
| N3 | C8 | N5 | 116.2° | 120.5° |
| N3 | C8 | C7 | 122.5° | 119.0° |
| N3 | C9 | N4 | 128.7° | 121.9° |
| N3 | C9 | H4 | 115.7° | 119.1° |
| C13 | N5 | C8 | 121.4° | 111.0° |
| N5 | C13 | C12 | 109.9° | 109.3° |
| N5 | C13 | H7 | 109.4° | 109.6° |
| N5 | C13 | H8 | 109.4° | 109.6° |
| N5 | C8 | C7 | 121.4° | 120.5° |
| C13 | C12 | H2 | 108.9° | 109.6° |
| C13 | C12 | H3 | 109.0° | 109.5° |
| C12 | C13 | H7 | 109.4° | 109.5° |
| C12 | C13 | H8 | 109.3° | 109.5° |
| C8 | C7 | C6 | 116.3° | 118.3° |
| C8 | C7 | H13 | 121.9° | 120.8° |
| C9 | N4 | C6 | 114.6° | 120.9° |
| N4 | C9 | H4 | 115.6° | 119.0° |
| N4 | C6 | C7 | 122.9° | 119.0° |
| N4 | C6 | N2 | 116.9° | 120.5° |
| C7 | C6 | N2 | 120.2° | 120.5° |
| C6 | C7 | H13 | 121.9° | 120.9° |
| C6 | N2 | C5 | 129.1° | 120.0° |
| C6 | N2 | H6 | 115.4° | 120.0° |
| N2 | C5 | C14 | 121.9° | 119.9° |
| N2 | C5 | C4 | 117.6° | 119.9° |
| C5 | N2 | H6 | 115.5° | 120.0° |
| C14 | C5 | C4 | 120.5° | 120.1° |
| C5 | C14 | C15 | 120.8° | 120.2° |
| C5 | C14 | H1 | 119.6° | 119.9° |
| C5 | C4 | C3 | 118.2° | 119.8° |
| C5 | C4 | H17 | 120.9° | 120.1° |
| C14 | C15 | C16 | 118.4° | 119.9° |
| C15 | C14 | H1 | 119.6° | 119.9° |
| C14 | C15 | H5 | 120.8° | 120.0° |
| C4 | C3 | C16 | 121.3° | 120.0° |
| C4 | C3 | N1 | 131.6° | 133.2° |
| C3 | C4 | H17 | 120.9° | 120.1° |
| C15 | C16 | C3 | 120.7° | 120.0° |
| C15 | C16 | N | 132.2° | 133.2° |
| C16 | C15 | H5 | 120.8° | 120.0° |
| C16 | C3 | N1 | 107.0° | 106.8° |
| C3 | C16 | N | 107.1° | 106.8° |
| C3 | N1 | C2 | 126.1° | 125.8° |
| C3 | N1 | C1 | 110.0° | 108.4° |
| C16 | N | C | 126.1° | 125.8° |
| C16 | N | C1 | 109.9° | 108.3° |
| C2 | N1 | C1 | 123.9° | 125.8° |
| N1 | C2 | H14 | 109.5° | 109.4° |
| N1 | C2 | H15 | 109.5° | 109.4° |
| N1 | C2 | H16 | 109.4° | 109.4° |
| N1 | C1 | N | 106.0° | 109.7° |
| N1 | C1 | O | 127.1° | 125.2° |
| C | N | C1 | 123.9° | 125.9° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.4° | 109.4° |
| N | C | H20 | 109.5° | 109.5° |
| N | C1 | O | 127.0° | 125.1° |
| H2 | C12 | H3 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.6° |
| H11 | C10 | H12 | 109.5° | 109.6° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H14 | C2 | H16 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | O1 | H9 | 120.3° | 119.9° |
| C10 | C11 | O1 | H10 | 120.3° | 119.9° |
| C11 | C10 | N5 | H11 | 120.0° | 119.9° |
| C11 | C10 | N5 | H12 | 120.0° | 119.9° |
| C10 | C11 | O1 | C12 | 60.5° | 58.7° |
| C11 | C10 | N5 | C13 | 52.1° | 58.6° |
| C11 | C10 | N5 | C8 | 105.4° | 177.6° |
| C10 | C11 | H9 | H10 | 119.0° | 120.2° |
| C11 | C10 | H11 | H12 | 119.8° | 120.1° |
| O1 | C11 | C10 | N5 | 56.0° | 56.9° |
| C11 | O1 | C12 | C13 | 60.5° | 58.7° |
| C11 | O1 | C12 | H2 | 59.8° | 61.3° |
| C11 | O1 | C12 | H3 | 179.2° | 178.7° |
| O1 | C11 | H9 | H10 | 119.0° | 120.1° |
| O1 | C11 | C10 | H11 | 64.1° | 176.8° |
| O1 | C11 | C10 | H12 | 176.1° | 63.1° |
| C10 | N5 | C8 | N3 | 1.8° | 0.0° |
| C10 | N5 | C13 | C8 | 157.6° | 123.8° |
| C10 | N5 | C13 | C12 | 52.1° | 58.6° |
| C10 | N5 | C8 | C7 | 178.3° | 180.0° |
| C10 | N5 | C13 | H7 | 67.9° | 61.3° |
| C10 | N5 | C13 | H8 | 172.2° | 178.5° |
| N5 | C10 | C11 | H9 | 64.3° | 176.7° |
| N5 | C10 | C11 | H10 | 176.3° | 63.1° |
| N5 | C10 | H11 | H12 | 119.9° | 120.1° |
| O1 | C12 | C13 | N5 | 56.1° | 56.9° |
| O1 | C12 | C13 | H2 | 120.3° | 120.0° |
| O1 | C12 | C13 | H3 | 120.3° | 119.9° |
| O1 | C12 | H2 | H3 | 119.0° | 120.0° |
| O1 | C12 | C13 | H7 | 64.0° | 63.1° |
| O1 | C12 | C13 | H8 | 176.1° | 176.9° |
| C12 | O1 | C11 | H9 | 59.8° | 178.6° |
| C12 | O1 | C11 | H10 | 179.2° | 61.2° |
| N3 | C8 | N5 | C13 | 157.4° | 123.6° |
| N3 | C8 | N5 | C7 | 179.9° | 180.0° |
| C8 | N3 | C9 | N4 | 0.2° | 0.0° |
| N3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | N3 | C9 | H4 | 179.8° | 180.0° |
| N3 | C8 | C7 | H13 | 180.0° | 179.9° |
| C9 | N3 | C8 | N5 | 179.9° | 180.0° |
| C9 | N3 | C8 | C7 | 0.0° | 0.0° |
| N3 | C9 | N4 | H4 | 180.0° | 180.0° |
| N3 | C9 | N4 | C6 | 0.5° | 0.1° |
| N5 | C13 | C12 | H7 | 120.1° | 120.0° |
| N5 | C13 | C12 | H8 | 120.0° | 120.0° |
| C13 | N5 | C8 | C7 | 22.7° | 56.3° |
| N5 | C13 | C12 | H2 | 64.2° | 63.1° |
| N5 | C13 | C12 | H3 | 176.4° | 176.8° |
| N5 | C13 | H7 | H8 | 119.8° | 120.2° |
| C13 | N5 | C10 | H11 | 67.9° | 178.5° |
| C13 | N5 | C10 | H12 | 172.1° | 61.3° |
| C8 | N5 | C13 | C12 | 105.5° | 177.6° |
| N5 | C8 | C7 | C6 | 179.9° | 180.0° |
| C8 | N5 | C13 | H7 | 134.4° | 62.5° |
| C8 | N5 | C13 | H8 | 14.5° | 57.6° |
| C8 | N5 | C10 | H11 | 134.5° | 57.7° |
| C8 | N5 | C10 | H12 | 14.6° | 62.5° |
| N5 | C8 | C7 | H13 | 0.1° | 0.0° |
| C13 | C12 | H2 | H3 | 119.0° | 120.2° |
| C12 | C13 | H7 | H8 | 119.8° | 120.0° |
| C8 | C7 | C6 | N4 | 0.3° | 0.0° |
| C8 | C7 | C6 | H13 | 180.0° | 179.9° |
| C8 | C7 | C6 | N2 | 179.8° | 180.0° |
| C9 | N4 | C6 | C7 | 0.5° | 0.1° |
| C9 | N4 | C6 | N2 | 180.0° | 180.0° |
| N4 | C6 | C7 | N2 | 179.5° | 180.0° |
| N4 | C6 | N2 | C5 | 178.7° | 5.7° |
| C6 | N4 | C9 | H4 | 179.6° | 180.0° |
| N4 | C6 | N2 | H6 | 1.3° | 174.2° |
| N4 | C6 | C7 | H13 | 179.7° | 179.9° |
| C7 | C6 | N2 | C5 | 1.7° | 174.2° |
| C7 | C6 | N2 | H6 | 178.2° | 5.8° |
| C6 | N2 | C5 | H6 | 180.0° | 180.0° |
| C6 | N2 | C5 | C14 | 51.3° | 32.9° |
| C6 | N2 | C5 | C4 | 126.5° | 147.2° |
| N2 | C6 | C7 | H13 | 0.2° | 0.0° |
| N2 | C5 | C14 | C4 | 177.8° | 179.9° |
| N2 | C5 | C14 | C15 | 177.1° | 180.0° |
| N2 | C5 | C4 | C3 | 177.1° | 180.0° |
| N2 | C5 | C14 | H1 | 2.9° | 0.1° |
| N2 | C5 | C4 | H17 | 2.9° | 0.0° |
| C5 | C14 | C15 | H1 | 180.0° | 179.8° |
| C14 | C5 | C4 | C3 | 0.7° | 0.2° |
| C5 | C14 | C15 | C16 | 0.1° | 0.2° |
| C5 | C14 | C15 | H5 | 179.9° | 179.9° |
| C14 | C5 | N2 | H6 | 128.6° | 147.1° |
| C14 | C5 | C4 | H17 | 179.3° | 179.8° |
| C4 | C5 | C14 | C15 | 0.7° | 0.1° |
| C5 | C4 | C3 | H17 | 180.0° | 180.0° |
| C5 | C4 | C3 | C16 | 0.2° | 0.0° |
| C5 | C4 | C3 | N1 | 178.1° | 179.9° |
| C4 | C5 | C14 | H1 | 179.3° | 179.7° |
| C4 | C5 | N2 | H6 | 53.5° | 32.7° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C14 | C15 | C16 | C3 | 0.4° | 0.4° |
| C14 | C15 | C16 | N | 178.1° | 179.9° |
| C4 | C3 | C16 | C15 | 0.4° | 0.3° |
| C4 | C3 | C16 | N1 | 178.7° | 179.9° |
| C4 | C3 | C16 | N | 178.5° | 179.9° |
| C4 | C3 | N1 | C2 | 2.5° | 0.1° |
| C4 | C3 | N1 | C1 | 178.1° | 179.7° |
| C15 | C16 | C3 | N | 178.9° | 179.8° |
| C15 | C16 | C3 | N1 | 179.1° | 179.8° |
| C15 | C16 | N | C | 1.5° | 0.0° |
| C15 | C16 | N | C1 | 178.6° | 180.0° |
| C16 | C15 | C14 | H1 | 179.9° | 180.0° |
| C16 | C3 | N1 | C2 | 179.0° | 179.8° |
| C16 | C3 | N1 | C1 | 0.5° | 0.2° |
| C3 | C16 | N | C | 179.8° | 179.7° |
| C3 | C16 | N | C1 | 0.1° | 0.2° |
| C3 | C16 | C15 | H5 | 179.6° | 179.7° |
| C16 | C3 | C4 | H17 | 179.8° | 180.0° |
| N1 | C3 | C16 | N | 0.2° | 0.0° |
| C3 | N1 | C2 | C1 | 179.4° | 179.5° |
| C3 | N1 | C1 | N | 0.6° | 0.4° |
| C3 | N1 | C1 | O | 178.2° | 179.5° |
| C3 | N1 | C2 | H14 | 180.0° | 179.4° |
| C3 | N1 | C2 | H15 | 60.0° | 60.6° |
| C3 | N1 | C2 | H16 | 60.0° | 59.4° |
| N1 | C3 | C4 | H17 | 1.8° | 0.1° |
| C16 | N | C1 | N1 | 0.4° | 0.4° |
| C16 | N | C | C1 | 180.0° | 179.9° |
| C16 | N | C1 | O | 178.4° | 179.5° |
| N | C16 | C15 | H5 | 1.9° | 0.0° |
| C16 | N | C | H18 | 180.0° | 90.0° |
| C16 | N | C | H19 | 60.0° | 150.1° |
| C16 | N | C | H20 | 60.0° | 30.1° |
| C2 | N1 | C1 | N | 178.9° | 180.0° |
| C2 | N1 | C1 | O | 2.3° | 0.1° |
| N1 | C2 | H14 | H15 | 120.0° | 119.9° |
| N1 | C2 | H14 | H16 | 120.0° | 119.9° |
| N1 | C2 | H15 | H16 | 120.0° | 119.9° |
| N1 | C1 | N | C | 179.5° | 179.5° |
| N1 | C1 | N | O | 178.8° | 179.9° |
| C1 | N1 | C2 | H14 | 0.6° | 0.1° |
| C1 | N1 | C2 | H15 | 120.6° | 119.9° |
| C1 | N1 | C2 | H16 | 119.4° | 120.1° |
| C | N | C1 | O | 1.7° | 0.6° |
| N | C | H18 | H19 | 120.0° | 119.9° |
| N | C | H18 | H20 | 120.0° | 120.1° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| C1 | N | C | H18 | 0.0° | 89.9° |
| C1 | N | C | H19 | 120.0° | 30.0° |
| C1 | N | C | H20 | 120.0° | 150.0° |
| H1 | C14 | C15 | H5 | 0.1° | 0.1° |
| H2 | C12 | C13 | H7 | 175.7° | 176.9° |
| H2 | C12 | C13 | H8 | 55.8° | 56.9° |
| H3 | C12 | C13 | H7 | 56.3° | 56.8° |
| H3 | C12 | C13 | H8 | 63.5° | 63.2° |
| H9 | C11 | C10 | H11 | 175.6° | 63.3° |
| H9 | C11 | C10 | H12 | 55.7° | 56.8° |
| H10 | C11 | C10 | H11 | 56.3° | 56.8° |
| H10 | C11 | C10 | H12 | 63.6° | 177.0° |
| H14 | C2 | H15 | H16 | 120.0° | 120.1° |
| H18 | C | H19 | H20 | 120.0° | 120.1° |
