A1BQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| N | C8 | sing | 1.35Å | 1.35Å | |
| C9 | N | sing | 1.40Å | 1.39Å | |
| C6 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.0° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C | C1 | H3 | 108.3° | 109.4° |
| C | C1 | H4 | 108.3° | 109.5° |
| C1 | C2 | O | 120.0° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | H3 | 108.3° | 109.5° |
| C2 | C1 | H4 | 108.3° | 109.5° |
| O | C2 | C3 | 120.5° | 120.0° |
| C2 | C3 | C4 | 118.6° | 120.1° |
| C2 | C3 | C10 | 121.6° | 120.1° |
| C3 | C4 | C5 | 120.8° | 120.1° |
| C4 | C3 | C10 | 119.8° | 119.8° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H5 | 119.6° | 119.9° |
| C4 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | O1 | 116.7° | 120.5° |
| C5 | C6 | C9 | 120.7° | 120.2° |
| C6 | C5 | H6 | 120.3° | 120.0° |
| C6 | O1 | C7 | 116.7° | 116.7° |
| O1 | C6 | C9 | 122.6° | 119.3° |
| O1 | C7 | C8 | 118.2° | 109.6° |
| O1 | C7 | H8 | 107.3° | 109.5° |
| O1 | C7 | H7 | 107.2° | 109.4° |
| C7 | C8 | O2 | 123.4° | 120.2° |
| C7 | C8 | N | 115.4° | 119.7° |
| C8 | C7 | H8 | 107.2° | 109.5° |
| C8 | C7 | H7 | 107.2° | 109.5° |
| O2 | C8 | N | 121.1° | 120.1° |
| C8 | N | C9 | 124.3° | 118.9° |
| C8 | N | H9 | 117.8° | 120.5° |
| N | C9 | C6 | 118.7° | 119.3° |
| N | C9 | C10 | 121.6° | 120.6° |
| C9 | N | H9 | 117.9° | 120.6° |
| C6 | C9 | C10 | 119.7° | 120.1° |
| C9 | C10 | C3 | 119.6° | 119.7° |
| C9 | C10 | H10 | 120.2° | 120.2° |
| C3 | C10 | H10 | 120.1° | 120.2° |
| H8 | C7 | H7 | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H3 | 120.7° | 119.9° |
| C | C1 | C2 | H4 | 120.7° | 120.0° |
| C | C1 | C2 | O | 22.4° | 0.0° |
| C | C1 | C2 | C3 | 156.5° | 180.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C1 | C | H | H1 | 120.0° | 120.1° |
| C | C1 | H3 | H4 | 117.9° | 120.0° |
| C1 | C2 | O | C3 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 174.7° | 0.0° |
| C1 | C2 | C3 | C10 | 6.1° | 180.0° |
| C2 | C1 | C | H2 | 180.0° | 60.1° |
| C2 | C1 | C | H | 60.0° | 180.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | H3 | H4 | 117.9° | 120.1° |
| O | C2 | C3 | C4 | 6.4° | 180.0° |
| O | C2 | C3 | C10 | 172.8° | 0.0° |
| O | C2 | C1 | H3 | 98.3° | 120.0° |
| O | C2 | C1 | H4 | 143.1° | 120.0° |
| C2 | C3 | C4 | C10 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C2 | C3 | C10 | C9 | 178.7° | 179.5° |
| C2 | C3 | C4 | H5 | 1.4° | 0.2° |
| C2 | C3 | C10 | H10 | 1.3° | 0.3° |
| C3 | C2 | C1 | H3 | 82.9° | 60.0° |
| C3 | C2 | C1 | H4 | 35.8° | 60.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C4 | C3 | C10 | C9 | 0.5° | 0.6° |
| C3 | C4 | C5 | H6 | 179.3° | 179.8° |
| C4 | C3 | C10 | H10 | 179.5° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 177.1° | 180.0° |
| C4 | C5 | C6 | C9 | 0.8° | 0.1° |
| C5 | C4 | C3 | C10 | 0.6° | 0.0° |
| C5 | C6 | O1 | C9 | 177.8° | 180.0° |
| C5 | C6 | O1 | C7 | 162.8° | 147.0° |
| C5 | C6 | C9 | N | 177.8° | 180.0° |
| C5 | C6 | C9 | C10 | 0.7° | 0.6° |
| C6 | C5 | C4 | H5 | 179.2° | 180.0° |
| C6 | O1 | C7 | C8 | 23.9° | 46.7° |
| O1 | C6 | C9 | N | 4.4° | 0.0° |
| O1 | C6 | C9 | C10 | 177.1° | 179.4° |
| O1 | C6 | C5 | H6 | 2.9° | 0.1° |
| C6 | O1 | C7 | H8 | 97.4° | 73.4° |
| C6 | O1 | C7 | H7 | 145.1° | 166.7° |
| O1 | C7 | C8 | H8 | 121.3° | 120.1° |
| O1 | C7 | C8 | H7 | 121.2° | 120.0° |
| O1 | C7 | C8 | O2 | 166.8° | 148.6° |
| O1 | C7 | C8 | N | 14.2° | 31.5° |
| C7 | O1 | C6 | C9 | 19.4° | 33.0° |
| O1 | C7 | H8 | H7 | 116.0° | 119.8° |
| C7 | C8 | O2 | N | 179.0° | 180.0° |
| C7 | C8 | N | C9 | 1.0° | 1.7° |
| C8 | C7 | H8 | H7 | 116.0° | 120.0° |
| C7 | C8 | N | H9 | 179.0° | 178.4° |
| O2 | C8 | N | C9 | 178.1° | 178.4° |
| O2 | C8 | C7 | H8 | 72.0° | 91.3° |
| O2 | C8 | C7 | H7 | 45.5° | 28.6° |
| O2 | C8 | N | H9 | 2.0° | 1.6° |
| C8 | N | C9 | H9 | 180.0° | 180.0° |
| C8 | N | C9 | C6 | 6.2° | 15.5° |
| C8 | N | C9 | C10 | 172.2° | 163.9° |
| N | C8 | C7 | H8 | 107.1° | 88.6° |
| N | C8 | C7 | H7 | 135.5° | 151.4° |
| N | C9 | C6 | C10 | 178.5° | 179.4° |
| N | C9 | C10 | C3 | 177.9° | 179.7° |
| N | C9 | C10 | H10 | 2.1° | 0.5° |
| C6 | C9 | C10 | C3 | 0.5° | 0.9° |
| C9 | C6 | C5 | H6 | 179.3° | 179.9° |
| C6 | C9 | C10 | H10 | 179.5° | 180.0° |
| C6 | C9 | N | H9 | 173.7° | 164.4° |
| C9 | C10 | C3 | H10 | 180.0° | 179.2° |
| C10 | C9 | N | H9 | 7.8° | 16.2° |
| C10 | C3 | C4 | H5 | 179.4° | 179.8° |
| H5 | C4 | C5 | H6 | 0.7° | 0.0° |
| H2 | C | H | H1 | 120.0° | 120.0° |
| H2 | C | C1 | H3 | 59.3° | 180.0° |
| H2 | C | C1 | H4 | 59.3° | 60.0° |
| H | C | C1 | H3 | 60.7° | 60.0° |
| H | C | C1 | H4 | 179.4° | 59.9° |
| H1 | C | C1 | H3 | 179.3° | 60.0° |
| H1 | C | C1 | H4 | 60.7° | 180.0° |
