A1A3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL15 | C13 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.34Å | Aromatic |
| C12 | N10 | sing | 1.37Å | 1.38Å | Aromatic |
| N14 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| N10 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| N27 | C23 | sing | 1.36Å | 1.37Å | Aromatic |
| N27 | N26 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C23 | sing | 1.48Å | 1.49Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | O16 | sing | 1.36Å | 1.37Å | |
| C23 | C24 | doub | 1.37Å | 1.37Å | Aromatic |
| N26 | C25 | doub | 1.31Å | 1.31Å | Aromatic |
| O16 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H33 | sing | 1.08Å | 1.08Å | |
| C6 | H34 | sing | 1.08Å | 1.08Å | |
| C8 | H35 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H40 | sing | 1.08Å | 1.08Å | |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C25 | H42 | sing | 1.08Å | 1.08Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å | |
| N27 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL15 | C13 | C12 | 125.7° | 125.8° |
| CL15 | C13 | N14 | 126.1° | 125.8° |
| C12 | C13 | N14 | 108.2° | 108.4° |
| C13 | C12 | N10 | 107.3° | 107.0° |
| C13 | C12 | H36 | 126.4° | 126.5° |
| C13 | N14 | C9 | 109.3° | 109.3° |
| C12 | N10 | C9 | 106.5° | 107.0° |
| N10 | C12 | H36 | 126.3° | 126.5° |
| C12 | N10 | H11 | 126.8° | 126.5° |
| N14 | C9 | N10 | 108.8° | 108.3° |
| N14 | C9 | C5 | 125.5° | 125.8° |
| N10 | C9 | C5 | 125.7° | 125.9° |
| C9 | N10 | H11 | 126.8° | 126.5° |
| C9 | C5 | C6 | 119.9° | 120.6° |
| C9 | C5 | C4 | 120.9° | 120.6° |
| C6 | C5 | C4 | 119.2° | 118.9° |
| C5 | C6 | N7 | 120.8° | 120.6° |
| C5 | C6 | H34 | 119.6° | 119.7° |
| C5 | C4 | C3 | 118.2° | 118.3° |
| C5 | C4 | H33 | 120.9° | 120.9° |
| C6 | N7 | C8 | 121.0° | 121.9° |
| N7 | C6 | H34 | 119.6° | 119.7° |
| C4 | C3 | C8 | 119.4° | 119.3° |
| C4 | C3 | C2 | 122.2° | 120.3° |
| C3 | C4 | H33 | 120.9° | 120.8° |
| N7 | C8 | C3 | 121.5° | 121.1° |
| N7 | C8 | H35 | 119.2° | 119.5° |
| C20 | C19 | C18 | 120.1° | 120.2° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C20 | C19 | H38 | 119.9° | 119.9° |
| C19 | C20 | H39 | 119.7° | 120.0° |
| C19 | C18 | C17 | 120.3° | 120.2° |
| C19 | C18 | H37 | 119.8° | 119.9° |
| C18 | C19 | H38 | 120.0° | 119.9° |
| C20 | C21 | C23 | 122.5° | 120.1° |
| C20 | C21 | C22 | 118.8° | 119.8° |
| C21 | C20 | H39 | 119.7° | 120.0° |
| C18 | C17 | C22 | 119.4° | 120.0° |
| C18 | C17 | O16 | 119.5° | 120.0° |
| C17 | C18 | H37 | 119.9° | 119.9° |
| C8 | C3 | C2 | 118.4° | 120.4° |
| C3 | C8 | H35 | 119.3° | 119.4° |
| C3 | C2 | O16 | 111.8° | 109.5° |
| C3 | C2 | C1 | 110.7° | 109.5° |
| C3 | C2 | H32 | 108.6° | 109.5° |
| C23 | N27 | N26 | 108.1° | 107.7° |
| N27 | C23 | C21 | 127.0° | 126.3° |
| N27 | C23 | C24 | 106.9° | 107.3° |
| C23 | N27 | H28 | 126.0° | 126.1° |
| N27 | N26 | C25 | 108.3° | 108.5° |
| N26 | N27 | H28 | 125.9° | 126.2° |
| C23 | C21 | C22 | 118.6° | 120.1° |
| C21 | C23 | C24 | 126.1° | 126.4° |
| C21 | C22 | C17 | 120.8° | 119.8° |
| C21 | C22 | H40 | 119.6° | 120.1° |
| C22 | C17 | O16 | 121.2° | 120.0° |
| C17 | C22 | H40 | 119.6° | 120.1° |
| C17 | O16 | C2 | 119.6° | 117.0° |
| C23 | C24 | C25 | 108.4° | 107.9° |
| C23 | C24 | H41 | 125.8° | 126.0° |
| N26 | C25 | C24 | 108.3° | 108.6° |
| N26 | C25 | H42 | 125.9° | 125.7° |
| O16 | C2 | C1 | 108.0° | 109.5° |
| O16 | C2 | H32 | 109.5° | 109.5° |
| C2 | C1 | H30 | 109.5° | 109.5° |
| C2 | C1 | H29 | 109.5° | 109.5° |
| C2 | C1 | H31 | 109.4° | 109.5° |
| C1 | C2 | H32 | 108.1° | 109.5° |
| C25 | C24 | H41 | 125.8° | 126.1° |
| C24 | C25 | H42 | 125.8° | 125.7° |
| H30 | C1 | H29 | 109.5° | 109.4° |
| H30 | C1 | H31 | 109.5° | 109.4° |
| H29 | C1 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL15 | C13 | C12 | N14 | 179.9° | 180.0° |
| CL15 | C13 | C12 | N10 | 179.3° | 180.0° |
| CL15 | C13 | N14 | C9 | 179.4° | 179.8° |
| CL15 | C13 | C12 | H36 | 0.7° | 0.1° |
| C13 | C12 | N10 | H36 | 180.0° | 179.9° |
| C12 | C13 | N14 | C9 | 0.6° | 0.2° |
| C13 | C12 | N10 | C9 | 0.4° | 0.1° |
| C13 | C12 | N10 | H11 | 179.6° | 179.8° |
| N14 | C13 | C12 | N10 | 0.6° | 0.1° |
| C13 | N14 | C9 | N10 | 0.3° | 0.2° |
| C13 | N14 | C9 | C5 | 179.8° | 179.9° |
| N14 | C13 | C12 | H36 | 179.4° | 179.8° |
| C12 | N10 | C9 | N14 | 0.1° | 0.2° |
| C12 | N10 | C9 | H11 | 180.0° | 179.9° |
| C12 | N10 | C9 | C5 | 179.4° | 180.0° |
| N14 | C9 | N10 | C5 | 179.5° | 179.8° |
| N14 | C9 | C5 | C6 | 14.1° | 179.7° |
| N14 | C9 | C5 | C4 | 167.2° | 0.2° |
| N14 | C9 | N10 | H11 | 179.9° | 179.7° |
| N10 | C9 | C5 | C6 | 165.3° | 0.1° |
| N10 | C9 | C5 | C4 | 13.4° | 180.0° |
| C9 | N10 | C12 | H36 | 179.6° | 180.0° |
| C9 | C5 | C6 | C4 | 178.7° | 179.9° |
| C9 | C5 | C6 | N7 | 179.5° | 179.9° |
| C9 | C5 | C4 | C3 | 179.4° | 180.0° |
| C9 | C5 | C4 | H33 | 0.6° | 0.3° |
| C9 | C5 | C6 | H34 | 0.5° | 0.0° |
| C5 | C9 | N10 | H11 | 0.6° | 0.1° |
| C5 | C6 | N7 | H34 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | N7 | C8 | 0.4° | 0.2° |
| C6 | C5 | C4 | H33 | 179.3° | 179.7° |
| C4 | C5 | C6 | N7 | 0.8° | 0.0° |
| C5 | C4 | C3 | H33 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 0.2° | 0.3° |
| C5 | C4 | C3 | C2 | 179.7° | 179.7° |
| C4 | C5 | C6 | H34 | 179.2° | 180.0° |
| C6 | N7 | C8 | C3 | 0.2° | 0.6° |
| C6 | N7 | C8 | H35 | 179.8° | 180.0° |
| C4 | C3 | C8 | N7 | 0.3° | 0.6° |
| C4 | C3 | C8 | C2 | 179.9° | 180.0° |
| C4 | C3 | C2 | O16 | 46.9° | 140.1° |
| C4 | C3 | C2 | C1 | 73.6° | 100.0° |
| C4 | C3 | C8 | H35 | 179.7° | 180.0° |
| C4 | C3 | C2 | H32 | 167.8° | 20.0° |
| N7 | C8 | C3 | H35 | 180.0° | 179.4° |
| N7 | C8 | C3 | C2 | 179.8° | 179.4° |
| C8 | N7 | C6 | H34 | 179.6° | 179.7° |
| C20 | C19 | C18 | H38 | 180.0° | 180.0° |
| C19 | C20 | C21 | H39 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C20 | C21 | C23 | 179.3° | 180.0° |
| C19 | C20 | C21 | C22 | 0.8° | 0.1° |
| C20 | C19 | C18 | H37 | 179.3° | 180.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.1° |
| C19 | C18 | C17 | H37 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.9° | 0.0° |
| C19 | C18 | C17 | O16 | 178.3° | 179.7° |
| C18 | C19 | C20 | H39 | 179.3° | 179.9° |
| C20 | C21 | C23 | N27 | 3.9° | 179.7° |
| C20 | C21 | C23 | C22 | 178.5° | 179.9° |
| C20 | C21 | C22 | C17 | 1.0° | 0.0° |
| C20 | C21 | C23 | C24 | 177.0° | 0.0° |
| C21 | C20 | C19 | H38 | 179.4° | 179.9° |
| C20 | C21 | C22 | H40 | 179.0° | 179.7° |
| C18 | C17 | C22 | C21 | 1.0° | 0.0° |
| C18 | C17 | C22 | O16 | 179.2° | 179.7° |
| C18 | C17 | O16 | C2 | 155.7° | 5.8° |
| C17 | C18 | C19 | H38 | 179.3° | 180.0° |
| C18 | C17 | C22 | H40 | 179.0° | 179.7° |
| C8 | C3 | C2 | O16 | 133.0° | 40.0° |
| C8 | C3 | C2 | C1 | 106.5° | 80.0° |
| C8 | C3 | C4 | H33 | 179.9° | 180.0° |
| C8 | C3 | C2 | H32 | 12.1° | 160.0° |
| C3 | C2 | O16 | C17 | 68.2° | 155.0° |
| C3 | C2 | O16 | C1 | 122.1° | 120.0° |
| C3 | C2 | O16 | H32 | 120.4° | 120.0° |
| C3 | C2 | C1 | H32 | 118.8° | 120.0° |
| C2 | C3 | C4 | H33 | 0.3° | 0.0° |
| C2 | C3 | C8 | H35 | 0.2° | 0.0° |
| C3 | C2 | C1 | H30 | 180.0° | 180.0° |
| C3 | C2 | C1 | H29 | 60.0° | 60.0° |
| C3 | C2 | C1 | H31 | 60.0° | 60.0° |
| C23 | N27 | N26 | H28 | 180.0° | 179.8° |
| N27 | C23 | C21 | C24 | 179.1° | 179.7° |
| N27 | C23 | C21 | C22 | 174.6° | 0.3° |
| C23 | N27 | N26 | C25 | 0.6° | 0.5° |
| N27 | C23 | C24 | C25 | 0.4° | 0.3° |
| N27 | C23 | C24 | H41 | 179.6° | 179.7° |
| N26 | N27 | C23 | C21 | 179.8° | 179.8° |
| N26 | N27 | C23 | C24 | 0.6° | 0.4° |
| N27 | N26 | C25 | C24 | 0.4° | 0.3° |
| N27 | N26 | C25 | H42 | 179.6° | 179.8° |
| C23 | C21 | C22 | C17 | 179.5° | 180.0° |
| C21 | C23 | C24 | C25 | 179.6° | 180.0° |
| C23 | C21 | C20 | H39 | 0.7° | 0.1° |
| C23 | C21 | C22 | H40 | 0.4° | 0.3° |
| C21 | C23 | C24 | H41 | 0.4° | 0.0° |
| C21 | C23 | N27 | H28 | 0.1° | 0.0° |
| C21 | C22 | C17 | H40 | 180.0° | 179.7° |
| C21 | C22 | C17 | O16 | 178.2° | 179.7° |
| C22 | C21 | C23 | C24 | 4.5° | 180.0° |
| C22 | C21 | C20 | H39 | 179.2° | 179.9° |
| C22 | C17 | O16 | C2 | 25.1° | 174.5° |
| C22 | C17 | C18 | H37 | 179.1° | 180.0° |
| C17 | O16 | C2 | C1 | 169.7° | 85.0° |
| O16 | C17 | C18 | H37 | 1.7° | 0.3° |
| C17 | O16 | C2 | H32 | 52.2° | 35.0° |
| O16 | C17 | C22 | H40 | 1.9° | 0.0° |
| C23 | C24 | C25 | N26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H41 | 180.0° | 180.0° |
| C23 | C24 | C25 | H42 | 180.0° | 179.9° |
| C24 | C23 | N27 | H28 | 179.4° | 179.7° |
| N26 | C25 | C24 | H42 | 180.0° | 179.9° |
| N26 | C25 | C24 | H41 | 180.0° | 180.0° |
| C25 | N26 | N27 | H28 | 179.4° | 179.7° |
| O16 | C2 | C1 | H32 | 118.4° | 120.0° |
| O16 | C2 | C1 | H30 | 57.2° | 60.0° |
| O16 | C2 | C1 | H29 | 177.2° | 180.0° |
| O16 | C2 | C1 | H31 | 62.8° | 59.9° |
| C2 | C1 | H30 | H29 | 120.0° | 120.0° |
| C2 | C1 | H30 | H31 | 120.0° | 120.0° |
| C2 | C1 | H29 | H31 | 120.0° | 120.0° |
| H36 | C12 | N10 | H11 | 0.4° | 0.1° |
| H30 | C1 | H29 | H31 | 120.0° | 119.9° |
| H30 | C1 | C2 | H32 | 61.2° | 60.0° |
| H29 | C1 | C2 | H32 | 58.8° | 60.0° |
| H31 | C1 | C2 | H32 | 178.8° | 180.0° |
| H37 | C18 | C19 | H38 | 0.7° | 0.0° |
| H38 | C19 | C20 | H39 | 0.7° | 0.1° |
| H41 | C24 | C25 | H42 | 0.0° | 0.1° |
