A3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C23 | sing | 1.51Å | 1.56Å | |
| C23 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | C30 | doub | 1.39Å | 1.46Å | Aromatic |
| N08 | C09 | trip | 1.14Å | 1.16Å | |
| C26 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| C09 | C12 | sing | 1.43Å | 1.47Å | |
| C30 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.48Å | 1.48Å | |
| C12 | C15 | sing | 1.47Å | 1.40Å | Aromatic |
| C12 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C31 | C15 | doub | 1.41Å | 1.43Å | Aromatic |
| C31 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | N13 | sing | 1.36Å | 1.33Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.47Å | Aromatic |
| N13 | C16 | sing | 1.38Å | 1.31Å | Aromatic |
| C16 | N17 | doub | 1.33Å | 1.35Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | N05 | sing | 1.39Å | 1.33Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| N05 | H9 | sing | 0.97Å | 1.00Å | |
| N05 | H10 | sing | 0.97Å | 1.00Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C23 | C24 | 118.5° | 119.9° |
| C01 | C23 | C21 | 119.4° | 119.9° |
| C23 | C01 | H1 | 109.5° | 109.5° |
| C23 | C01 | H2 | 109.5° | 109.5° |
| C23 | C01 | H3 | 109.5° | 109.4° |
| C24 | C23 | C21 | 122.1° | 120.2° |
| C23 | C24 | C26 | 120.6° | 120.2° |
| C23 | C24 | H5 | 119.7° | 119.9° |
| C23 | C21 | C30 | 116.9° | 119.9° |
| C23 | C21 | H4 | 121.6° | 120.1° |
| C24 | C26 | C28 | 117.6° | 120.2° |
| C26 | C24 | H5 | 119.7° | 119.9° |
| C24 | C26 | H6 | 121.2° | 119.9° |
| C21 | C30 | C28 | 118.3° | 119.7° |
| C21 | C30 | C31 | 115.0° | 120.2° |
| C30 | C21 | H4 | 121.5° | 120.0° |
| N08 | C09 | C12 | 177.0° | 179.9° |
| C26 | C28 | C30 | 124.2° | 119.8° |
| C28 | C26 | H6 | 121.2° | 119.9° |
| C26 | C28 | H7 | 117.9° | 120.1° |
| C09 | C12 | C15 | 131.6° | 126.8° |
| C09 | C12 | C10 | 118.8° | 126.8° |
| C28 | C30 | C31 | 126.4° | 120.1° |
| C30 | C28 | H7 | 117.9° | 120.1° |
| C30 | C31 | C15 | 124.9° | 121.1° |
| C30 | C31 | C19 | 114.6° | 121.0° |
| C15 | C12 | C10 | 109.4° | 106.4° |
| C12 | C15 | C31 | 135.7° | 134.1° |
| C12 | C15 | C16 | 103.8° | 106.2° |
| C12 | C10 | N13 | 106.1° | 109.6° |
| C12 | C10 | H12 | 126.9° | 125.2° |
| C15 | C31 | C19 | 120.2° | 117.9° |
| C31 | C15 | C16 | 120.5° | 119.7° |
| C31 | C19 | C18 | 114.3° | 119.1° |
| C31 | C19 | H8 | 122.8° | 120.5° |
| C15 | C16 | N13 | 107.5° | 107.3° |
| C15 | C16 | N17 | 119.4° | 119.9° |
| C10 | N13 | C16 | 112.7° | 110.5° |
| C10 | N13 | H11 | 123.6° | 124.8° |
| N13 | C10 | H12 | 126.9° | 125.1° |
| C19 | C18 | N17 | 126.4° | 121.5° |
| C19 | C18 | N05 | 114.7° | 119.2° |
| C18 | C19 | H8 | 122.9° | 120.5° |
| N13 | C16 | N17 | 132.3° | 132.8° |
| C16 | N13 | H11 | 123.6° | 124.7° |
| C16 | N17 | C18 | 118.9° | 122.0° |
| N17 | C18 | N05 | 118.7° | 119.3° |
| C18 | N05 | H9 | 109.5° | 120.0° |
| C18 | N05 | H10 | 109.4° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H9 | N05 | H10 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C23 | C24 | C21 | 179.3° | 179.7° |
| C01 | C23 | C24 | C26 | 179.8° | 179.9° |
| C01 | C23 | C21 | C30 | 179.2° | 180.0° |
| C23 | C01 | H1 | H2 | 120.0° | 120.0° |
| C23 | C01 | H1 | H3 | 120.0° | 120.0° |
| C23 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C23 | C21 | H4 | 0.8° | 0.1° |
| C01 | C23 | C24 | H5 | 0.2° | 0.0° |
| C23 | C24 | C26 | H5 | 180.0° | 179.9° |
| C24 | C23 | C21 | C30 | 1.5° | 0.3° |
| C23 | C24 | C26 | C28 | 2.5° | 0.1° |
| C24 | C23 | C01 | H1 | 89.6° | 90.0° |
| C24 | C23 | C01 | H2 | 150.3° | 150.0° |
| C24 | C23 | C01 | H3 | 30.4° | 30.0° |
| C24 | C23 | C21 | H4 | 178.5° | 179.8° |
| C23 | C24 | C26 | H6 | 177.5° | 180.0° |
| C21 | C23 | C24 | C26 | 1.0° | 0.2° |
| C23 | C21 | C30 | H4 | 180.0° | 179.9° |
| C23 | C21 | C30 | C28 | 3.7° | 0.1° |
| C23 | C21 | C30 | C31 | 177.9° | 180.0° |
| C21 | C23 | C01 | H1 | 89.6° | 89.7° |
| C21 | C23 | C01 | H2 | 30.4° | 30.3° |
| C21 | C23 | C01 | H3 | 150.4° | 150.3° |
| C21 | C23 | C24 | H5 | 179.0° | 179.7° |
| C24 | C26 | C28 | H6 | 180.0° | 180.0° |
| C24 | C26 | C28 | C30 | 5.0° | 0.3° |
| C24 | C26 | C28 | H7 | 175.0° | 179.9° |
| C21 | C30 | C28 | C26 | 5.7° | 0.2° |
| C21 | C30 | C28 | C31 | 173.5° | 179.9° |
| C21 | C30 | C31 | C15 | 50.0° | 130.0° |
| C21 | C30 | C31 | C19 | 124.1° | 50.3° |
| C21 | C30 | C28 | H7 | 174.4° | 180.0° |
| N08 | C09 | C12 | C15 | 73.5° | 168.8° |
| N08 | C09 | C12 | C10 | 112.5° | 11.2° |
| C26 | C28 | C30 | H7 | 180.0° | 179.8° |
| C26 | C28 | C30 | C31 | 179.1° | 179.7° |
| C28 | C26 | C24 | H5 | 177.5° | 180.0° |
| C09 | C12 | C15 | C10 | 174.4° | 180.0° |
| C09 | C12 | C15 | C31 | 4.1° | 0.1° |
| C09 | C12 | C15 | C16 | 179.1° | 180.0° |
| C09 | C12 | C10 | N13 | 176.3° | 180.0° |
| C09 | C12 | C10 | H12 | 3.7° | 0.0° |
| C28 | C30 | C31 | C15 | 136.3° | 49.9° |
| C28 | C30 | C31 | C19 | 49.6° | 129.7° |
| C28 | C30 | C21 | H4 | 176.3° | 180.0° |
| C30 | C28 | C26 | H6 | 175.0° | 179.8° |
| C30 | C31 | C15 | C12 | 6.5° | 0.1° |
| C30 | C31 | C15 | C19 | 173.8° | 179.7° |
| C30 | C31 | C15 | C16 | 177.2° | 180.0° |
| C30 | C31 | C19 | C18 | 177.2° | 180.0° |
| C31 | C30 | C21 | H4 | 2.1° | 0.1° |
| C31 | C30 | C28 | H7 | 0.9° | 0.0° |
| C30 | C31 | C19 | H8 | 2.8° | 0.0° |
| C12 | C15 | C31 | C16 | 176.3° | 179.9° |
| C12 | C15 | C31 | C19 | 179.7° | 179.8° |
| C15 | C12 | C10 | N13 | 1.1° | 0.0° |
| C12 | C15 | C16 | N13 | 6.7° | 0.0° |
| C12 | C15 | C16 | N17 | 177.7° | 180.0° |
| C15 | C12 | C10 | H12 | 178.9° | 179.9° |
| C10 | C12 | C15 | C31 | 178.5° | 180.0° |
| C10 | C12 | C15 | C16 | 4.7° | 0.0° |
| C12 | C10 | N13 | H12 | 180.0° | 180.0° |
| C12 | C10 | N13 | C16 | 3.5° | 0.0° |
| C12 | C10 | N13 | H11 | 176.5° | 179.9° |
| C15 | C31 | C19 | C18 | 2.7° | 0.3° |
| C31 | C15 | C16 | N13 | 176.0° | 180.0° |
| C31 | C15 | C16 | N17 | 4.9° | 0.0° |
| C15 | C31 | C19 | H8 | 177.3° | 179.7° |
| C19 | C31 | C15 | C16 | 3.3° | 0.3° |
| C31 | C19 | C18 | H8 | 180.0° | 180.0° |
| C31 | C19 | C18 | N17 | 4.3° | 0.0° |
| C31 | C19 | C18 | N05 | 179.9° | 180.0° |
| C15 | C16 | N13 | C10 | 6.5° | 0.0° |
| C15 | C16 | N13 | N17 | 169.5° | 180.0° |
| C15 | C16 | N17 | C18 | 6.1° | 0.3° |
| C15 | C16 | N13 | H11 | 173.5° | 179.9° |
| C10 | N13 | C16 | H11 | 180.0° | 179.9° |
| C10 | N13 | C16 | N17 | 176.0° | 180.0° |
| C19 | C18 | N17 | C16 | 6.1° | 0.3° |
| C19 | C18 | N17 | N05 | 175.5° | 180.0° |
| C19 | C18 | N05 | H9 | 176.0° | 0.1° |
| C19 | C18 | N05 | H10 | 56.0° | 180.0° |
| N13 | C16 | N17 | C18 | 174.5° | 179.7° |
| C16 | N13 | C10 | H12 | 176.5° | 180.0° |
| C16 | N17 | C18 | N05 | 178.5° | 179.7° |
| N17 | C16 | N13 | H11 | 4.0° | 0.1° |
| N17 | C18 | C19 | H8 | 175.7° | 180.0° |
| N17 | C18 | N05 | H9 | 0.0° | 179.9° |
| N17 | C18 | N05 | H10 | 120.0° | 0.0° |
| N05 | C18 | C19 | H8 | 0.1° | 0.0° |
| C18 | N05 | H9 | H10 | 120.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C24 | C26 | H6 | 2.5° | 0.0° |
| H6 | C26 | C28 | H7 | 5.0° | 0.0° |
| H11 | N13 | C10 | H12 | 3.5° | 0.0° |
