A1AQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N | sing | 1.47Å | 1.47Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 120.1° | 120.0° |
| O | C | C5 | 119.3° | 120.0° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 119.5° | 120.2° |
| C1 | C | C5 | 120.5° | 120.1° |
| C | C1 | H1 | 120.3° | 119.9° |
| C1 | C2 | C3 | 120.3° | 120.2° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.5° | 119.8° |
| C3 | C4 | C6 | 121.1° | 120.1° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C4 | C5 | C | 119.8° | 119.8° |
| C5 | C4 | C6 | 119.4° | 120.1° |
| C4 | C5 | H4 | 120.1° | 120.1° |
| C | C5 | H4 | 120.1° | 120.1° |
| C4 | C6 | O1 | 119.1° | 120.0° |
| C4 | C6 | N | 118.9° | 120.0° |
| O1 | C6 | N | 122.0° | 120.1° |
| C6 | N | C7 | 121.4° | 121.0° |
| C6 | N | C10 | 126.2° | 121.0° |
| N | C7 | C8 | 109.9° | 108.4° |
| C7 | N | C10 | 112.4° | 118.0° |
| N | C7 | H6 | 109.4° | 109.7° |
| N | C7 | H5 | 109.4° | 109.7° |
| C7 | C8 | O2 | 111.6° | 109.3° |
| C8 | C7 | H6 | 109.4° | 109.7° |
| C8 | C7 | H5 | 109.4° | 109.7° |
| C7 | C8 | H7 | 109.0° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| C8 | O2 | C9 | 109.9° | 114.2° |
| O2 | C8 | H7 | 108.9° | 109.5° |
| O2 | C8 | H8 | 109.0° | 109.5° |
| O2 | C9 | C10 | 111.6° | 109.2° |
| O2 | C9 | H10 | 108.9° | 109.5° |
| O2 | C9 | H9 | 108.9° | 109.5° |
| C9 | C10 | N | 109.9° | 108.4° |
| C9 | C10 | H12 | 109.4° | 109.6° |
| C9 | C10 | H11 | 109.4° | 109.7° |
| C10 | C9 | H10 | 108.9° | 109.5° |
| C10 | C9 | H9 | 108.9° | 109.5° |
| N | C10 | H12 | 109.4° | 109.7° |
| N | C10 | H11 | 109.3° | 109.7° |
| H6 | C7 | H5 | 109.5° | 109.7° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.7° |
| H10 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C5 | 177.5° | 180.0° |
| O | C | C1 | C2 | 176.4° | 180.0° |
| O | C | C5 | C4 | 176.5° | 180.0° |
| O | C | C5 | H4 | 3.5° | 0.0° |
| O | C | C1 | H1 | 3.6° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C | C5 | C4 | 1.0° | 0.0° |
| C1 | C | C5 | H4 | 179.0° | 180.0° |
| C1 | C | O | H | 180.0° | 90.0° |
| C | C1 | C2 | H2 | 179.5° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C | C5 | 1.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C2 | C3 | C4 | C6 | 178.7° | 179.8° |
| C3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C3 | C4 | C5 | C6 | 178.9° | 179.7° |
| C3 | C4 | C5 | C | 0.3° | 0.3° |
| C3 | C4 | C6 | O1 | 111.6° | 141.6° |
| C3 | C4 | C6 | N | 69.8° | 38.5° |
| C3 | C4 | C5 | H4 | 179.6° | 179.7° |
| C4 | C3 | C2 | H2 | 179.8° | 179.7° |
| C4 | C5 | C | H4 | 180.0° | 180.0° |
| C5 | C4 | C6 | O1 | 67.3° | 38.1° |
| C5 | C4 | C6 | N | 111.3° | 141.9° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C | C5 | C4 | C6 | 179.3° | 180.0° |
| C5 | C | O | H | 2.5° | 90.0° |
| C5 | C | C1 | H1 | 178.9° | 180.0° |
| C4 | C6 | O1 | N | 178.5° | 179.9° |
| C4 | C6 | N | C7 | 179.4° | 174.2° |
| C4 | C6 | N | C10 | 0.9° | 5.7° |
| C6 | C4 | C5 | H4 | 0.7° | 0.0° |
| C6 | C4 | C3 | H3 | 1.3° | 0.3° |
| O1 | C6 | N | C7 | 0.9° | 5.9° |
| O1 | C6 | N | C10 | 177.6° | 174.2° |
| C6 | N | C7 | C10 | 178.7° | 179.9° |
| C6 | N | C7 | C8 | 128.6° | 129.5° |
| C6 | N | C10 | C9 | 128.9° | 129.5° |
| C6 | N | C7 | H6 | 8.6° | 110.8° |
| C6 | N | C7 | H5 | 111.3° | 9.7° |
| C6 | N | C10 | H12 | 8.8° | 110.8° |
| C6 | N | C10 | H11 | 111.0° | 9.8° |
| N | C7 | C8 | H6 | 120.1° | 119.7° |
| N | C7 | C8 | H5 | 120.1° | 119.7° |
| N | C7 | C8 | O2 | 56.4° | 52.3° |
| C7 | N | C10 | C9 | 52.4° | 50.5° |
| N | C7 | H6 | H5 | 119.8° | 120.5° |
| N | C7 | C8 | H7 | 64.0° | 67.6° |
| N | C7 | C8 | H8 | 176.7° | 172.2° |
| C7 | N | C10 | H12 | 172.5° | 69.1° |
| C7 | N | C10 | H11 | 67.6° | 170.3° |
| C7 | C8 | O2 | H7 | 120.3° | 119.9° |
| C7 | C8 | O2 | H8 | 120.3° | 120.0° |
| C7 | C8 | O2 | C9 | 60.3° | 62.6° |
| C8 | C7 | N | C10 | 52.7° | 50.5° |
| C8 | C7 | H6 | H5 | 119.8° | 120.6° |
| C7 | C8 | H7 | H8 | 119.0° | 120.1° |
| C8 | O2 | C9 | C10 | 60.1° | 62.6° |
| O2 | C8 | C7 | H6 | 176.4° | 67.4° |
| O2 | C8 | C7 | H5 | 63.7° | 172.0° |
| O2 | C8 | H7 | H8 | 119.0° | 120.1° |
| C8 | O2 | C9 | H10 | 60.2° | 177.5° |
| C8 | O2 | C9 | H9 | 179.6° | 57.4° |
| O2 | C9 | C10 | H10 | 120.3° | 119.9° |
| O2 | C9 | C10 | H9 | 120.3° | 120.0° |
| O2 | C9 | C10 | N | 56.0° | 52.3° |
| C9 | O2 | C8 | H7 | 60.0° | 57.4° |
| C9 | O2 | C8 | H8 | 179.4° | 177.5° |
| O2 | C9 | C10 | H12 | 176.0° | 67.4° |
| O2 | C9 | C10 | H11 | 64.1° | 172.0° |
| O2 | C9 | H10 | H9 | 119.0° | 120.1° |
| C9 | C10 | N | H12 | 120.1° | 119.7° |
| C9 | C10 | N | H11 | 120.1° | 119.7° |
| C9 | C10 | H12 | H11 | 119.9° | 120.5° |
| C10 | C9 | H10 | H9 | 119.0° | 120.1° |
| C10 | N | C7 | H6 | 172.7° | 69.2° |
| C10 | N | C7 | H5 | 67.4° | 170.3° |
| N | C10 | H12 | H11 | 119.8° | 120.6° |
| N | C10 | C9 | H10 | 64.3° | 172.2° |
| N | C10 | C9 | H9 | 176.3° | 67.7° |
| H6 | C7 | C8 | H7 | 56.1° | 172.7° |
| H6 | C7 | C8 | H8 | 63.2° | 52.5° |
| H5 | C7 | C8 | H7 | 176.0° | 52.1° |
| H5 | C7 | C8 | H8 | 56.6° | 68.0° |
| H12 | C10 | C9 | H10 | 55.7° | 52.5° |
| H12 | C10 | C9 | H9 | 63.6° | 172.6° |
| H11 | C10 | C9 | H10 | 175.6° | 68.0° |
| H11 | C10 | C9 | H9 | 56.3° | 52.1° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.3° |
