8CK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C44 | C13 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N02 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| N02 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
| N04 | C14 | sing | 1.40Å | 1.36Å | |
| N04 | C15 | sing | 1.39Å | 1.36Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | N03 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | F01 | sing | 1.35Å | 1.34Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C45 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| N03 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N01 | sing | 1.39Å | 1.41Å | |
| N01 | C03 | sing | 1.47Å | 1.46Å | |
| N01 | C05 | sing | 1.47Å | 1.46Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C05 | C21 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.51Å | 1.48Å | |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C06 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C44 | H17 | sing | 1.09Å | 1.10Å | |
| C44 | H18 | sing | 1.09Å | 1.10Å | |
| C44 | H19 | sing | 1.09Å | 1.10Å | |
| C45 | H20 | sing | 1.09Å | 1.10Å | |
| C45 | H21 | sing | 1.09Å | 1.10Å | |
| C45 | H22 | sing | 1.09Å | 1.10Å | |
| N04 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C44 | C13 | N02 | 119.2° | 120.3° |
| C44 | C13 | C12 | 120.2° | 120.4° |
| C13 | C44 | H17 | 109.5° | 109.5° |
| C13 | C44 | H18 | 109.4° | 109.5° |
| C13 | C44 | H19 | 109.5° | 109.5° |
| C17 | C16 | C14 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C17 | C16 | H10 | 119.9° | 120.0° |
| C16 | C17 | H11 | 119.9° | 120.0° |
| C16 | C14 | N04 | 119.3° | 120.1° |
| C16 | C14 | C20 | 119.1° | 119.9° |
| C14 | C16 | H10 | 119.9° | 120.0° |
| C13 | N02 | C15 | 120.6° | 120.9° |
| N02 | C13 | C12 | 120.5° | 119.3° |
| N02 | C15 | N04 | 119.4° | 119.2° |
| N02 | C15 | N03 | 119.3° | 121.6° |
| C14 | N04 | C15 | 124.4° | 120.0° |
| N04 | C14 | C20 | 121.6° | 120.1° |
| C14 | N04 | H23 | 117.8° | 120.0° |
| N04 | C15 | N03 | 121.3° | 119.1° |
| C15 | N04 | H23 | 117.8° | 120.0° |
| C17 | C18 | F01 | 120.6° | 119.9° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | H11 | 119.9° | 119.9° |
| C13 | C12 | C45 | 118.1° | 120.8° |
| C13 | C12 | C11 | 118.4° | 118.5° |
| C14 | C20 | C19 | 120.8° | 120.0° |
| C14 | C20 | H13 | 119.6° | 120.0° |
| C15 | N03 | C11 | 122.7° | 120.6° |
| F01 | C18 | C19 | 119.5° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C18 | C19 | H12 | 120.1° | 120.0° |
| C20 | C19 | H12 | 120.1° | 120.0° |
| C19 | C20 | H13 | 119.6° | 120.0° |
| C45 | C12 | C11 | 123.5° | 120.8° |
| C12 | C45 | H20 | 109.5° | 109.5° |
| C12 | C45 | H21 | 109.5° | 109.5° |
| C12 | C45 | H22 | 109.5° | 109.5° |
| C12 | C11 | N03 | 118.3° | 119.0° |
| C12 | C11 | N01 | 126.0° | 120.5° |
| N03 | C11 | N01 | 115.7° | 120.5° |
| C11 | N01 | C03 | 124.2° | 111.1° |
| C11 | N01 | C05 | 120.9° | 111.0° |
| C03 | N01 | C05 | 114.8° | 110.3° |
| N01 | C03 | C02 | 106.9° | 108.5° |
| N01 | C03 | H3 | 110.1° | 109.6° |
| N01 | C03 | H4 | 110.1° | 109.8° |
| N01 | C05 | C21 | 108.3° | 109.2° |
| N01 | C05 | C06 | 113.9° | 110.6° |
| N01 | C05 | H5 | 109.4° | 109.3° |
| C03 | C02 | C01 | 109.5° | 109.9° |
| C03 | C02 | H1 | 109.5° | 109.4° |
| C03 | C02 | H2 | 109.5° | 109.3° |
| C02 | C03 | H3 | 110.1° | 109.7° |
| C02 | C03 | H4 | 110.1° | 109.6° |
| C21 | C05 | C06 | 107.4° | 109.3° |
| C21 | C05 | H5 | 108.6° | 109.2° |
| C05 | C21 | H14 | 109.5° | 109.5° |
| C05 | C21 | H15 | 109.5° | 109.5° |
| C05 | C21 | H16 | 109.5° | 109.5° |
| C05 | C06 | C01 | 121.6° | 121.8° |
| C05 | C06 | C08 | 118.6° | 118.4° |
| C06 | C05 | H5 | 109.1° | 109.3° |
| C02 | C01 | C06 | 120.2° | 121.6° |
| C02 | C01 | C07 | 119.7° | 118.5° |
| C01 | C02 | H1 | 109.5° | 109.3° |
| C01 | C02 | H2 | 109.5° | 109.3° |
| C01 | C06 | C08 | 119.8° | 119.7° |
| C06 | C01 | C07 | 120.2° | 119.9° |
| C06 | C08 | C09 | 120.3° | 120.4° |
| C06 | C08 | H7 | 119.9° | 119.8° |
| C01 | C07 | C10 | 120.1° | 120.4° |
| C01 | C07 | H6 | 119.9° | 119.8° |
| C08 | C09 | C10 | 120.0° | 119.9° |
| C09 | C08 | H7 | 119.9° | 119.8° |
| C08 | C09 | H8 | 120.0° | 120.1° |
| C07 | C10 | C09 | 119.7° | 119.8° |
| C10 | C07 | H6 | 120.0° | 119.9° |
| C07 | C10 | H9 | 120.1° | 120.1° |
| C10 | C09 | H8 | 120.0° | 120.0° |
| C09 | C10 | H9 | 120.2° | 120.1° |
| H1 | C02 | H2 | 109.4° | 109.5° |
| H3 | C03 | H4 | 109.5° | 109.6° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H16 | 109.4° | 109.4° |
| H15 | C21 | H16 | 109.5° | 109.4° |
| H17 | C44 | H18 | 109.4° | 109.5° |
| H17 | C44 | H19 | 109.5° | 109.4° |
| H18 | C44 | H19 | 109.5° | 109.5° |
| H20 | C45 | H21 | 109.5° | 109.5° |
| H20 | C45 | H22 | 109.4° | 109.4° |
| H21 | C45 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C44 | C13 | N02 | C12 | 179.9° | 179.9° |
| C44 | C13 | N02 | C15 | 179.9° | 180.0° |
| C44 | C13 | C12 | C45 | 0.1° | 0.1° |
| C44 | C13 | C12 | C11 | 179.9° | 180.0° |
| C13 | C44 | H17 | H18 | 120.0° | 120.0° |
| C13 | C44 | H17 | H19 | 120.0° | 120.0° |
| C13 | C44 | H18 | H19 | 120.0° | 120.0° |
| C17 | C16 | C14 | H10 | 180.0° | 179.9° |
| C17 | C16 | C14 | N04 | 179.6° | 179.7° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C17 | C16 | C14 | C20 | 0.8° | 0.0° |
| C16 | C17 | C18 | F01 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C14 | N04 | C20 | 178.8° | 179.8° |
| C16 | C14 | N04 | C15 | 127.3° | 33.1° |
| C14 | C16 | C17 | C18 | 0.4° | 0.1° |
| C16 | C14 | C20 | C19 | 0.9° | 0.0° |
| C14 | C16 | C17 | H11 | 179.6° | 180.0° |
| C16 | C14 | C20 | H13 | 179.1° | 179.9° |
| C16 | C14 | N04 | H23 | 52.6° | 146.8° |
| C13 | N02 | C15 | N04 | 180.0° | 179.7° |
| C13 | N02 | C15 | N03 | 0.0° | 0.2° |
| N02 | C13 | C12 | C45 | 179.8° | 180.0° |
| N02 | C13 | C12 | C11 | 0.2° | 0.0° |
| N02 | C13 | C44 | H17 | 0.0° | 90.0° |
| N02 | C13 | C44 | H18 | 120.0° | 30.1° |
| N02 | C13 | C44 | H19 | 120.0° | 150.0° |
| N02 | C15 | N04 | C14 | 171.9° | 5.8° |
| N02 | C15 | N04 | N03 | 179.9° | 179.5° |
| C15 | N02 | C13 | C12 | 0.2° | 0.0° |
| N02 | C15 | N03 | C11 | 0.2° | 0.5° |
| N02 | C15 | N04 | H23 | 8.0° | 174.3° |
| C14 | N04 | C15 | H23 | 180.0° | 180.0° |
| C14 | N04 | C15 | N03 | 8.0° | 174.8° |
| N04 | C14 | C20 | C19 | 179.7° | 179.8° |
| N04 | C14 | C16 | H10 | 0.4° | 0.2° |
| N04 | C14 | C20 | H13 | 0.3° | 0.3° |
| C15 | N04 | C14 | C20 | 53.9° | 147.1° |
| N04 | C15 | N03 | C11 | 179.8° | 180.0° |
| C17 | C18 | F01 | C19 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C16 | H10 | 179.6° | 180.0° |
| C17 | C18 | C19 | H12 | 179.8° | 180.0° |
| C13 | C12 | C45 | C11 | 180.0° | 179.9° |
| C13 | C12 | C11 | N03 | 0.0° | 0.2° |
| C13 | C12 | C11 | N01 | 179.9° | 180.0° |
| C12 | C13 | C44 | H17 | 179.9° | 90.0° |
| C12 | C13 | C44 | H18 | 60.1° | 150.0° |
| C12 | C13 | C44 | H19 | 59.9° | 30.0° |
| C13 | C12 | C45 | H20 | 90.0° | 84.6° |
| C13 | C12 | C45 | H21 | 150.0° | 35.4° |
| C13 | C12 | C45 | H22 | 30.0° | 155.4° |
| C14 | C20 | C19 | C18 | 0.6° | 0.1° |
| C14 | C20 | C19 | H13 | 180.0° | 179.9° |
| C20 | C14 | C16 | H10 | 179.2° | 180.0° |
| C14 | C20 | C19 | H12 | 179.4° | 180.0° |
| C20 | C14 | N04 | H23 | 126.2° | 32.9° |
| C15 | N03 | C11 | C12 | 0.2° | 0.5° |
| C15 | N03 | C11 | N01 | 179.9° | 179.8° |
| N03 | C15 | N04 | H23 | 172.0° | 5.2° |
| F01 | C18 | C19 | C20 | 179.9° | 180.0° |
| F01 | C18 | C17 | H11 | 0.0° | 0.0° |
| F01 | C18 | C19 | H12 | 0.1° | 0.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H11 | 179.9° | 180.0° |
| C18 | C19 | C20 | H13 | 179.4° | 180.0° |
| C45 | C12 | C11 | N03 | 180.0° | 179.7° |
| C45 | C12 | C11 | N01 | 0.2° | 0.0° |
| C12 | C45 | H20 | H21 | 120.0° | 120.0° |
| C12 | C45 | H20 | H22 | 120.0° | 120.0° |
| C12 | C45 | H21 | H22 | 120.0° | 120.0° |
| C12 | C11 | N03 | N01 | 179.9° | 179.8° |
| C12 | C11 | N01 | C03 | 64.2° | 155.8° |
| C12 | C11 | N01 | C05 | 120.7° | 81.1° |
| C11 | C12 | C45 | H20 | 90.0° | 95.4° |
| C11 | C12 | C45 | H21 | 30.0° | 144.6° |
| C11 | C12 | C45 | H22 | 150.0° | 24.5° |
| N03 | C11 | N01 | C03 | 115.6° | 24.0° |
| N03 | C11 | N01 | C05 | 59.5° | 99.2° |
| C11 | N01 | C03 | C05 | 175.4° | 123.6° |
| C11 | N01 | C03 | C02 | 120.4° | 165.3° |
| C11 | N01 | C05 | C21 | 92.2° | 55.7° |
| C11 | N01 | C05 | C06 | 148.4° | 175.9° |
| C11 | N01 | C03 | H3 | 0.8° | 75.0° |
| C11 | N01 | C03 | H4 | 120.0° | 45.5° |
| C11 | N01 | C05 | H5 | 25.9° | 63.8° |
| N01 | C03 | C02 | H3 | 119.6° | 119.7° |
| N01 | C03 | C02 | H4 | 119.6° | 119.9° |
| C03 | N01 | C05 | C21 | 83.3° | 67.9° |
| C03 | N01 | C05 | C06 | 36.1° | 52.3° |
| N01 | C03 | C02 | C01 | 58.0° | 50.4° |
| N01 | C03 | C02 | H1 | 62.0° | 170.5° |
| N01 | C03 | C02 | H2 | 178.0° | 69.6° |
| N01 | C03 | H3 | H4 | 121.2° | 120.5° |
| C03 | N01 | C05 | H5 | 158.5° | 172.6° |
| C05 | N01 | C03 | C02 | 64.2° | 71.1° |
| N01 | C05 | C21 | C06 | 123.4° | 121.1° |
| N01 | C05 | C21 | H5 | 118.7° | 119.4° |
| N01 | C05 | C06 | H5 | 122.6° | 120.3° |
| N01 | C05 | C06 | C01 | 3.0° | 17.4° |
| N01 | C05 | C06 | C08 | 178.0° | 162.7° |
| C05 | N01 | C03 | H3 | 176.2° | 48.6° |
| C05 | N01 | C03 | H4 | 55.4° | 169.0° |
| N01 | C05 | C21 | H14 | 180.0° | 65.9° |
| N01 | C05 | C21 | H15 | 60.0° | 54.2° |
| N01 | C05 | C21 | H16 | 60.0° | 174.2° |
| C03 | C02 | C01 | H1 | 120.0° | 120.2° |
| C03 | C02 | C01 | H2 | 120.0° | 120.0° |
| C03 | C02 | C01 | C06 | 28.9° | 17.0° |
| C03 | C02 | C01 | C07 | 151.7° | 163.3° |
| C03 | C02 | H1 | H2 | 120.0° | 119.8° |
| C02 | C03 | H3 | H4 | 121.1° | 120.4° |
| C21 | C05 | C06 | H5 | 117.5° | 119.5° |
| C21 | C05 | C06 | C01 | 116.9° | 102.9° |
| C21 | C05 | C06 | C08 | 62.0° | 77.1° |
| C05 | C21 | H14 | H15 | 120.0° | 120.1° |
| C05 | C21 | H14 | H16 | 120.0° | 120.0° |
| C05 | C21 | H15 | H16 | 120.0° | 120.0° |
| C05 | C06 | C01 | C02 | 0.9° | 0.5° |
| C05 | C06 | C01 | C08 | 178.9° | 179.9° |
| C05 | C06 | C01 | C07 | 179.7° | 179.8° |
| C05 | C06 | C08 | C09 | 179.6° | 179.9° |
| C05 | C06 | C08 | H7 | 0.4° | 0.2° |
| C06 | C05 | C21 | H14 | 56.6° | 55.2° |
| C06 | C05 | C21 | H15 | 63.4° | 175.2° |
| C06 | C05 | C21 | H16 | 176.6° | 64.8° |
| C02 | C01 | C06 | C07 | 179.4° | 179.7° |
| C02 | C01 | C06 | C08 | 179.9° | 179.6° |
| C02 | C01 | C07 | C10 | 179.9° | 179.8° |
| C01 | C02 | H1 | H2 | 120.0° | 119.8° |
| C01 | C02 | C03 | H3 | 177.6° | 69.3° |
| C01 | C02 | C03 | H4 | 61.6° | 170.3° |
| C02 | C01 | C07 | H6 | 0.1° | 0.2° |
| C01 | C06 | C08 | C09 | 0.7° | 0.1° |
| C06 | C01 | C07 | C10 | 0.5° | 0.1° |
| C06 | C01 | C02 | H1 | 91.1° | 137.2° |
| C06 | C01 | C02 | H2 | 148.9° | 103.0° |
| C01 | C06 | C05 | H5 | 125.6° | 137.7° |
| C06 | C01 | C07 | H6 | 179.5° | 179.9° |
| C01 | C06 | C08 | H7 | 179.3° | 179.9° |
| C08 | C06 | C01 | C07 | 0.8° | 0.1° |
| C06 | C08 | C09 | H7 | 180.0° | 180.0° |
| C06 | C08 | C09 | C10 | 0.3° | 0.1° |
| C08 | C06 | C05 | H5 | 55.4° | 42.4° |
| C06 | C08 | C09 | H8 | 179.7° | 180.0° |
| C01 | C07 | C10 | H6 | 180.0° | 180.0° |
| C01 | C07 | C10 | C09 | 0.1° | 0.2° |
| C07 | C01 | C02 | H1 | 88.2° | 43.1° |
| C07 | C01 | C02 | H2 | 31.7° | 76.7° |
| C01 | C07 | C10 | H9 | 179.9° | 180.0° |
| C08 | C09 | C10 | C07 | 0.0° | 0.2° |
| C08 | C09 | C10 | H8 | 180.0° | 179.9° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C07 | C10 | C09 | H9 | 180.0° | 179.8° |
| C07 | C10 | C09 | H8 | 180.0° | 179.8° |
| C09 | C10 | C07 | H6 | 179.9° | 179.8° |
| C10 | C09 | C08 | H7 | 179.7° | 180.0° |
| H1 | C02 | C03 | H3 | 57.6° | 50.8° |
| H1 | C02 | C03 | H4 | 178.4° | 69.6° |
| H2 | C02 | C03 | H3 | 62.4° | 170.7° |
| H2 | C02 | C03 | H4 | 58.4° | 50.3° |
| H5 | C05 | C21 | H14 | 61.3° | 174.7° |
| H5 | C05 | C21 | H15 | 178.7° | 65.3° |
| H5 | C05 | C21 | H16 | 58.7° | 54.7° |
| H6 | C07 | C10 | H9 | 0.1° | 0.0° |
| H7 | C08 | C09 | H8 | 0.3° | 0.0° |
| H8 | C09 | C10 | H9 | 0.0° | 0.0° |
| H10 | C16 | C17 | H11 | 0.4° | 0.0° |
| H12 | C19 | C20 | H13 | 0.6° | 0.1° |
| H14 | C21 | H15 | H16 | 120.0° | 119.9° |
| H17 | C44 | H18 | H19 | 120.0° | 120.0° |
| H20 | C45 | H21 | H22 | 120.0° | 120.0° |
