A1IW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.39Å | |
| O3 | C11 | doub | 1.21Å | 1.21Å | |
| C11 | N1 | sing | 1.34Å | 1.38Å | |
| C11 | C4 | sing | 1.51Å | 1.51Å | |
| N1 | C1 | sing | 1.34Å | 1.38Å | |
| C4 | O2 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.7° | 120.1° |
| C9 | C8 | C7 | 119.5° | 120.1° |
| C9 | C8 | H5 | 120.2° | 120.0° |
| C8 | C9 | H7 | 119.6° | 120.0° |
| C9 | C10 | C5 | 119.0° | 119.9° |
| C9 | C10 | H6 | 120.5° | 120.0° |
| C10 | C9 | H7 | 119.6° | 120.0° |
| C8 | C7 | C6 | 120.8° | 120.0° |
| C8 | C7 | H4 | 119.6° | 120.0° |
| C7 | C8 | H5 | 120.2° | 119.9° |
| C10 | C5 | C6 | 120.6° | 119.9° |
| C10 | C5 | O2 | 121.8° | 120.0° |
| C5 | C10 | H6 | 120.5° | 120.1° |
| C7 | C6 | C5 | 119.3° | 119.9° |
| C7 | C6 | H3 | 120.3° | 120.1° |
| C6 | C7 | H4 | 119.6° | 120.0° |
| C6 | C5 | O2 | 117.6° | 120.1° |
| C5 | C6 | H3 | 120.4° | 120.0° |
| C5 | O2 | C4 | 116.5° | 117.0° |
| O3 | C11 | N1 | 121.3° | 119.4° |
| O3 | C11 | C4 | 122.3° | 119.4° |
| N1 | C11 | C4 | 116.1° | 121.3° |
| C11 | N1 | C1 | 125.2° | 122.6° |
| C11 | N1 | H1 | 117.4° | 118.7° |
| C11 | C4 | O2 | 111.1° | 109.6° |
| C11 | C4 | C3 | 111.5° | 109.2° |
| C11 | C4 | H2 | 107.7° | 109.4° |
| N1 | C1 | O1 | 120.2° | 119.4° |
| N1 | C1 | C2 | 118.3° | 121.3° |
| C1 | N1 | H1 | 117.4° | 118.7° |
| O2 | C4 | C3 | 110.5° | 109.5° |
| O2 | C4 | H2 | 108.3° | 109.7° |
| C4 | C3 | C2 | 111.3° | 108.7° |
| C3 | C4 | H2 | 107.7° | 109.5° |
| C4 | C3 | H10 | 109.0° | 109.6° |
| C4 | C3 | H11 | 109.0° | 109.6° |
| O1 | C1 | C2 | 121.5° | 119.3° |
| C1 | C2 | C3 | 116.2° | 109.3° |
| C1 | C2 | H8 | 107.8° | 109.2° |
| C1 | C2 | H9 | 107.7° | 109.7° |
| C3 | C2 | H8 | 107.8° | 109.6° |
| C3 | C2 | H9 | 107.8° | 109.5° |
| C2 | C3 | H10 | 109.0° | 109.5° |
| C2 | C3 | H11 | 109.0° | 109.6° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H7 | 180.0° | 179.7° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.5° | 0.6° |
| C9 | C8 | C7 | C6 | 1.1° | 0.0° |
| C9 | C8 | C7 | H4 | 178.9° | 180.0° |
| C8 | C9 | C10 | H6 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 1.5° | 0.3° |
| C9 | C10 | C5 | H6 | 180.0° | 179.4° |
| C9 | C10 | C5 | C6 | 0.8° | 0.6° |
| C9 | C10 | C5 | O2 | 178.6° | 179.7° |
| C10 | C9 | C8 | H5 | 178.5° | 179.7° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H3 | 179.8° | 179.9° |
| C7 | C8 | C9 | H7 | 178.5° | 180.0° |
| C10 | C5 | C6 | C7 | 1.2° | 0.3° |
| C10 | C5 | C6 | O2 | 177.9° | 179.7° |
| C10 | C5 | O2 | C4 | 11.4° | 174.1° |
| C10 | C5 | C6 | H3 | 178.8° | 179.8° |
| C5 | C10 | C9 | H7 | 179.5° | 179.7° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | O2 | 179.0° | 180.0° |
| C6 | C7 | C8 | H5 | 178.9° | 180.0° |
| C6 | C5 | O2 | C4 | 166.4° | 5.7° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C6 | C5 | C10 | H6 | 179.2° | 180.0° |
| C5 | O2 | C4 | C11 | 94.0° | 85.8° |
| C5 | O2 | C4 | C3 | 141.7° | 154.5° |
| C5 | O2 | C4 | H2 | 24.0° | 34.3° |
| O2 | C5 | C6 | H3 | 1.0° | 0.0° |
| O2 | C5 | C10 | H6 | 1.4° | 0.3° |
| O3 | C11 | N1 | C4 | 174.7° | 179.9° |
| O3 | C11 | N1 | C1 | 172.5° | 179.5° |
| O3 | C11 | C4 | O2 | 18.9° | 31.0° |
| O3 | C11 | C4 | C3 | 142.7° | 150.9° |
| O3 | C11 | N1 | H1 | 7.5° | 0.8° |
| O3 | C11 | C4 | H2 | 99.5° | 89.3° |
| C11 | N1 | C1 | H1 | 180.0° | 179.7° |
| N1 | C11 | C4 | O2 | 166.4° | 148.9° |
| N1 | C11 | C4 | C3 | 42.7° | 29.0° |
| C11 | N1 | C1 | O1 | 173.7° | 179.8° |
| C11 | N1 | C1 | C2 | 5.6° | 0.3° |
| N1 | C11 | C4 | H2 | 75.2° | 90.8° |
| C4 | C11 | N1 | C1 | 12.8° | 0.5° |
| C11 | C4 | O2 | C3 | 124.3° | 119.7° |
| C11 | C4 | O2 | H2 | 118.0° | 120.1° |
| C11 | C4 | C3 | H2 | 117.9° | 119.8° |
| C11 | C4 | C3 | C2 | 53.3° | 55.5° |
| C4 | C11 | N1 | H1 | 167.2° | 179.2° |
| C11 | C4 | C3 | H10 | 66.9° | 64.1° |
| C11 | C4 | C3 | H11 | 173.6° | 175.3° |
| N1 | C1 | O1 | C2 | 179.2° | 180.0° |
| N1 | C1 | C2 | C3 | 7.2° | 28.7° |
| N1 | C1 | C2 | H8 | 113.8° | 91.1° |
| N1 | C1 | C2 | H9 | 128.1° | 148.8° |
| O2 | C4 | C3 | H2 | 118.1° | 120.3° |
| O2 | C4 | C3 | C2 | 177.4° | 175.4° |
| O2 | C4 | C3 | H10 | 57.1° | 55.8° |
| O2 | C4 | C3 | H11 | 62.3° | 64.8° |
| C4 | C3 | C2 | C1 | 36.4° | 55.3° |
| C4 | C3 | C2 | H10 | 120.2° | 119.7° |
| C4 | C3 | C2 | H11 | 120.3° | 119.8° |
| C4 | C3 | C2 | H8 | 84.5° | 64.3° |
| C4 | C3 | C2 | H9 | 157.4° | 175.5° |
| C4 | C3 | H10 | H11 | 119.2° | 120.5° |
| O1 | C1 | C2 | C3 | 173.6° | 151.3° |
| O1 | C1 | N1 | H1 | 6.3° | 0.5° |
| O1 | C1 | C2 | H8 | 65.4° | 88.9° |
| O1 | C1 | C2 | H9 | 52.6° | 31.2° |
| C1 | C2 | C3 | H8 | 121.0° | 119.6° |
| C1 | C2 | C3 | H9 | 121.0° | 120.2° |
| C2 | C1 | N1 | H1 | 174.4° | 179.4° |
| C1 | C2 | H8 | H9 | 116.9° | 120.2° |
| C1 | C2 | C3 | H10 | 83.8° | 64.4° |
| C1 | C2 | C3 | H11 | 156.7° | 175.2° |
| C2 | C3 | C4 | H2 | 64.5° | 64.3° |
| C3 | C2 | H8 | H9 | 117.0° | 120.1° |
| C2 | C3 | H10 | H11 | 119.2° | 120.4° |
| H2 | C4 | C3 | H10 | 175.2° | 176.1° |
| H2 | C4 | C3 | H11 | 55.8° | 55.5° |
| H3 | C6 | C7 | H4 | 0.2° | 0.0° |
| H4 | C7 | C8 | H5 | 1.1° | 0.0° |
| H5 | C8 | C9 | H7 | 1.5° | 0.0° |
| H6 | C10 | C9 | H7 | 0.5° | 0.3° |
| H8 | C2 | C3 | H10 | 155.2° | 176.0° |
| H8 | C2 | C3 | H11 | 35.8° | 55.5° |
| H9 | C2 | C3 | H10 | 37.1° | 55.8° |
| H9 | C2 | C3 | H11 | 82.3° | 64.6° |
