A42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.43Å | 1.40Å | |
| N2 | C3 | doub | 1.32Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | N9 | sing | 1.39Å | 1.39Å | |
| C4 | N5 | doub | 1.33Å | 1.41Å | Aromatic |
| N5 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N8 | trip | 1.14Å | 1.16Å | |
| N9 | C10 | sing | 1.35Å | 1.37Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C10 | N12 | sing | 1.35Å | 1.40Å | |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.39Å | 1.47Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | CL1 | sing | 1.74Å | 1.75Å | |
| C15 | C16 | sing | 1.39Å | 1.45Å | Aromatic |
| C16 | O21 | sing | 1.36Å | 1.42Å | |
| C16 | C17 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | O19 | sing | 1.36Å | 1.42Å | |
| O19 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | N2 | 120.7° | 120.0° |
| C6 | C1 | C7 | 120.8° | 120.0° |
| C1 | C6 | N5 | 120.6° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| N2 | C1 | C7 | 118.6° | 120.0° |
| C1 | N2 | C3 | 118.9° | 119.9° |
| C1 | C7 | N8 | 177.0° | 180.0° |
| N2 | C3 | C4 | 121.6° | 120.1° |
| N2 | C3 | H3 | 119.2° | 120.0° |
| C4 | C3 | H3 | 119.2° | 120.0° |
| C3 | C4 | N9 | 121.2° | 120.0° |
| C3 | C4 | N5 | 119.5° | 120.0° |
| N9 | C4 | N5 | 119.4° | 120.0° |
| C4 | N9 | C10 | 133.3° | 120.0° |
| C4 | N9 | HN9 | 113.4° | 120.0° |
| C4 | N5 | C6 | 118.7° | 120.0° |
| N5 | C6 | H6 | 119.7° | 120.0° |
| C10 | N9 | HN9 | 113.4° | 120.0° |
| N9 | C10 | O11 | 118.2° | 120.0° |
| N9 | C10 | N12 | 118.2° | 119.9° |
| O11 | C10 | N12 | 123.4° | 120.0° |
| C10 | N12 | C13 | 130.8° | 120.0° |
| C10 | N12 | HN12 | 114.6° | 120.1° |
| C13 | N12 | HN12 | 114.6° | 120.0° |
| N12 | C13 | C14 | 122.6° | 120.0° |
| N12 | C13 | C18 | 119.8° | 120.0° |
| C14 | C13 | C18 | 117.6° | 119.9° |
| C13 | C14 | C15 | 121.6° | 120.1° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C13 | C18 | C17 | 119.4° | 119.9° |
| C13 | C18 | O19 | 128.8° | 120.1° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| C14 | C15 | CL1 | 117.5° | 120.0° |
| C14 | C15 | C16 | 121.4° | 120.1° |
| CL1 | C15 | C16 | 121.1° | 120.0° |
| C15 | C16 | O21 | 119.2° | 120.0° |
| C15 | C16 | C17 | 117.2° | 120.0° |
| O21 | C16 | C17 | 123.7° | 120.0° |
| C16 | O21 | C22 | 117.9° | 117.0° |
| C16 | C17 | C18 | 122.9° | 120.0° |
| C16 | C17 | H17 | 118.6° | 120.0° |
| C18 | C17 | H17 | 118.5° | 120.0° |
| C17 | C18 | O19 | 111.8° | 120.1° |
| C18 | O19 | C20 | 122.2° | 117.0° |
| O19 | C20 | H201 | 109.5° | 109.5° |
| O19 | C20 | H202 | 109.5° | 109.5° |
| O19 | C20 | H203 | 109.4° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| O21 | C22 | H221 | 109.5° | 109.5° |
| O21 | C22 | H222 | 109.5° | 109.5° |
| O21 | C22 | H223 | 109.4° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H222 | C22 | H223 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | N2 | C7 | 179.9° | 179.7° |
| C6 | C1 | N2 | C3 | 0.0° | 0.0° |
| C1 | C6 | N5 | C4 | 0.0° | 0.1° |
| C1 | C6 | N5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C7 | N8 | 123.4° | 129.7° |
| C1 | N2 | C3 | C4 | 0.0° | 0.0° |
| C1 | N2 | C3 | H3 | 179.9° | 180.0° |
| N2 | C1 | C6 | N5 | 0.0° | 0.0° |
| N2 | C1 | C6 | H6 | 180.0° | 180.0° |
| N2 | C1 | C7 | N8 | 56.4° | 50.6° |
| C7 | C1 | N2 | C3 | 179.9° | 179.7° |
| C7 | C1 | C6 | N5 | 179.9° | 179.7° |
| C7 | C1 | C6 | H6 | 0.1° | 0.3° |
| N2 | C3 | C4 | H3 | 180.0° | 180.0° |
| N2 | C3 | C4 | N9 | 179.7° | 180.0° |
| N2 | C3 | C4 | N5 | 0.0° | 0.1° |
| C3 | C4 | N9 | N5 | 179.7° | 179.9° |
| C3 | C4 | N5 | C6 | 0.0° | 0.1° |
| C3 | C4 | N9 | C10 | 175.7° | 175.0° |
| C3 | C4 | N9 | HN9 | 4.4° | 5.0° |
| H3 | C3 | C4 | N9 | 0.3° | 0.0° |
| H3 | C3 | C4 | N5 | 179.9° | 179.9° |
| N9 | C4 | N5 | C6 | 179.7° | 180.0° |
| C4 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C4 | N9 | C10 | O11 | 159.7° | 5.1° |
| C4 | N9 | C10 | N12 | 15.8° | 175.0° |
| C4 | N5 | C6 | H6 | 180.0° | 179.9° |
| N5 | C4 | N9 | C10 | 4.7° | 5.1° |
| N5 | C4 | N9 | HN9 | 175.3° | 174.9° |
| N9 | C10 | O11 | N12 | 175.2° | 180.0° |
| N9 | C10 | N12 | C13 | 153.8° | 174.4° |
| N9 | C10 | N12 | HN12 | 26.2° | 5.6° |
| HN9 | N9 | C10 | O11 | 20.3° | 174.9° |
| HN9 | N9 | C10 | N12 | 164.2° | 5.1° |
| O11 | C10 | N12 | C13 | 31.0° | 5.6° |
| O11 | C10 | N12 | HN12 | 149.0° | 174.4° |
| C10 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 19.2° | 24.8° |
| C10 | N12 | C13 | C18 | 161.1° | 155.5° |
| N12 | C13 | C14 | C18 | 179.6° | 179.8° |
| N12 | C13 | C14 | C15 | 179.9° | 180.0° |
| N12 | C13 | C14 | H14 | 0.1° | 0.1° |
| N12 | C13 | C18 | C17 | 179.9° | 179.7° |
| N12 | C13 | C18 | O19 | 0.3° | 0.0° |
| HN12 | N12 | C13 | C14 | 160.8° | 155.2° |
| HN12 | N12 | C13 | C18 | 18.8° | 24.6° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | CL1 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.5° |
| C14 | C13 | C18 | O19 | 180.0° | 179.8° |
| C18 | C13 | C14 | C15 | 0.2° | 0.2° |
| C18 | C13 | C14 | H14 | 179.8° | 179.7° |
| C13 | C18 | C17 | C16 | 0.3° | 0.6° |
| C13 | C18 | C17 | O19 | 179.8° | 179.7° |
| C13 | C18 | C17 | H17 | 179.6° | 179.7° |
| C13 | C18 | O19 | C20 | 71.4° | 180.0° |
| C14 | C15 | CL1 | C16 | 179.9° | 180.0° |
| C14 | C15 | C16 | O21 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| H14 | C14 | C15 | CL1 | 0.2° | 0.0° |
| H14 | C14 | C15 | C16 | 179.7° | 180.0° |
| CL1 | C15 | C16 | O21 | 0.2° | 0.0° |
| CL1 | C15 | C16 | C17 | 179.7° | 180.0° |
| C15 | C16 | O21 | C17 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C15 | C16 | O21 | C22 | 107.2° | 180.0° |
| O21 | C16 | C17 | C18 | 179.9° | 179.7° |
| O21 | C16 | C17 | H17 | 0.0° | 0.0° |
| C16 | O21 | C22 | H221 | 84.8° | 59.9° |
| C16 | O21 | C22 | H222 | 155.2° | 180.0° |
| C16 | O21 | C22 | H223 | 35.2° | 60.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | O19 | 179.8° | 179.7° |
| C17 | C16 | O21 | C22 | 73.3° | 0.0° |
| C17 | C18 | O19 | C20 | 108.8° | 0.3° |
| H17 | C17 | C18 | O19 | 0.2° | 0.0° |
| C18 | O19 | C20 | H201 | 157.5° | 60.0° |
| C18 | O19 | C20 | H202 | 37.5° | 60.0° |
| C18 | O19 | C20 | H203 | 82.5° | 180.0° |
| O19 | C20 | H201 | H202 | 120.0° | 120.0° |
| O19 | C20 | H201 | H203 | 120.0° | 119.9° |
| O19 | C20 | H202 | H203 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| O21 | C22 | H221 | H222 | 120.0° | 120.0° |
| O21 | C22 | H221 | H223 | 120.0° | 120.0° |
| O21 | C22 | H222 | H223 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
