A1CSP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5 | sing | 1.74Å | 1.75Å | |
| C8 | O2 | sing | 1.43Å | 1.43Å | |
| C8 | C7 | sing | 1.50Å | 1.50Å | |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| C1 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C4 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C4 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | CL2 | sing | 1.74Å | 1.74Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.34Å | 1.33Å | |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C1 | 118.9° | 120.0° |
| CL1 | C5 | C3 | 118.9° | 120.0° |
| O2 | C8 | C7 | 114.2° | 109.8° |
| C8 | O2 | C10 | 113.4° | 113.0° |
| O2 | C8 | H4 | 108.3° | 109.5° |
| O2 | C8 | H5 | 108.2° | 109.5° |
| C8 | C7 | O1 | 122.5° | 118.8° |
| C8 | C7 | N1 | 115.6° | 122.3° |
| C7 | C8 | H4 | 108.3° | 109.4° |
| C7 | C8 | H5 | 108.3° | 109.4° |
| O2 | C10 | C4 | 108.4° | 109.8° |
| O2 | C10 | C9 | 110.0° | 108.8° |
| O2 | C10 | H8 | 110.0° | 109.4° |
| C5 | C1 | C4 | 119.6° | 120.0° |
| C1 | C5 | C3 | 122.2° | 120.0° |
| C5 | C1 | H1 | 120.2° | 120.0° |
| C1 | C4 | C10 | 116.8° | 120.0° |
| C1 | C4 | C2 | 119.1° | 120.0° |
| C4 | C1 | H1 | 120.2° | 120.0° |
| C5 | C3 | C6 | 117.5° | 120.0° |
| C5 | C3 | H3 | 121.2° | 120.1° |
| C4 | C10 | C9 | 110.6° | 109.6° |
| C10 | C4 | C2 | 124.1° | 120.0° |
| C4 | C10 | H8 | 109.0° | 109.6° |
| C10 | C9 | N1 | 111.8° | 110.0° |
| C9 | C10 | H8 | 108.8° | 109.6° |
| C10 | C9 | H7 | 108.9° | 109.4° |
| C10 | C9 | H6 | 108.9° | 109.4° |
| C4 | C2 | C6 | 119.6° | 120.0° |
| C4 | C2 | H2 | 120.2° | 120.0° |
| C3 | C6 | C2 | 122.1° | 120.0° |
| C3 | C6 | CL2 | 118.8° | 120.0° |
| C6 | C3 | H3 | 121.3° | 120.0° |
| C2 | C6 | CL2 | 119.1° | 120.0° |
| C6 | C2 | H2 | 120.2° | 120.0° |
| O1 | C7 | N1 | 121.8° | 118.9° |
| C7 | N1 | C9 | 126.4° | 122.6° |
| C7 | N1 | H9 | 116.8° | 118.8° |
| C9 | N1 | H9 | 116.8° | 118.7° |
| N1 | C9 | H7 | 108.9° | 109.7° |
| N1 | C9 | H6 | 108.9° | 109.1° |
| H4 | C8 | H5 | 109.4° | 109.4° |
| H7 | C9 | H6 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C1 | C3 | 179.9° | 179.7° |
| CL1 | C5 | C1 | C4 | 179.6° | 179.7° |
| CL1 | C5 | C3 | C6 | 179.9° | 180.0° |
| CL1 | C5 | C1 | H1 | 0.4° | 0.3° |
| CL1 | C5 | C3 | H3 | 0.1° | 0.1° |
| O2 | C8 | C7 | H4 | 120.7° | 120.1° |
| O2 | C8 | C7 | H5 | 120.7° | 120.1° |
| C8 | O2 | C10 | C4 | 177.7° | 171.8° |
| C8 | O2 | C10 | C9 | 61.3° | 68.2° |
| O2 | C8 | C7 | O1 | 176.1° | 164.1° |
| O2 | C8 | C7 | N1 | 7.1° | 15.9° |
| O2 | C8 | H4 | H5 | 117.8° | 119.9° |
| C8 | O2 | C10 | H8 | 58.6° | 51.5° |
| C7 | C8 | O2 | C10 | 48.3° | 49.6° |
| C8 | C7 | O1 | N1 | 176.7° | 179.9° |
| C8 | C7 | N1 | C9 | 20.6° | 1.5° |
| C8 | C7 | N1 | H9 | 159.5° | 178.1° |
| C7 | C8 | H4 | H5 | 117.9° | 119.8° |
| O2 | C10 | C4 | C1 | 146.4° | 34.2° |
| O2 | C10 | C4 | C9 | 120.7° | 119.5° |
| O2 | C10 | C4 | H8 | 119.7° | 120.2° |
| O2 | C10 | C9 | H8 | 120.6° | 119.6° |
| O2 | C10 | C4 | C2 | 34.6° | 145.5° |
| O2 | C10 | C9 | N1 | 33.5° | 48.8° |
| C10 | O2 | C8 | H4 | 72.4° | 169.7° |
| C10 | O2 | C8 | H5 | 169.0° | 70.5° |
| O2 | C10 | C9 | H7 | 86.9° | 169.3° |
| O2 | C10 | C9 | H6 | 153.8° | 71.0° |
| C5 | C1 | C4 | H1 | 180.0° | 180.0° |
| C5 | C1 | C4 | C10 | 179.8° | 179.7° |
| C5 | C1 | C4 | C2 | 0.7° | 0.0° |
| C1 | C5 | C3 | C6 | 0.0° | 0.3° |
| C1 | C5 | C3 | H3 | 180.0° | 179.8° |
| C4 | C1 | C5 | C3 | 0.4° | 0.0° |
| C1 | C4 | C10 | C2 | 179.0° | 179.7° |
| C1 | C4 | C10 | C9 | 92.9° | 85.3° |
| C1 | C4 | C2 | C6 | 0.6° | 0.2° |
| C1 | C4 | C10 | H8 | 26.7° | 154.4° |
| C1 | C4 | C2 | H2 | 179.4° | 179.7° |
| C5 | C3 | C6 | H3 | 180.0° | 179.9° |
| C5 | C3 | C6 | C2 | 0.2° | 0.6° |
| C5 | C3 | C6 | CL2 | 180.0° | 180.0° |
| C3 | C5 | C1 | H1 | 179.5° | 180.0° |
| C4 | C10 | C9 | H8 | 119.7° | 120.3° |
| C10 | C4 | C2 | C6 | 179.5° | 180.0° |
| C4 | C10 | C9 | N1 | 153.2° | 168.9° |
| C10 | C4 | C1 | H1 | 0.2° | 0.3° |
| C10 | C4 | C2 | H2 | 0.4° | 0.1° |
| C4 | C10 | C9 | H7 | 32.9° | 70.6° |
| C4 | C10 | C9 | H6 | 86.4° | 49.1° |
| C9 | C10 | C4 | C2 | 86.1° | 95.0° |
| C10 | C9 | N1 | C7 | 6.8° | 17.8° |
| C10 | C9 | N1 | H7 | 120.3° | 120.4° |
| C10 | C9 | N1 | H6 | 120.4° | 119.9° |
| C10 | C9 | N1 | H9 | 173.3° | 161.8° |
| C10 | C9 | H7 | H6 | 118.9° | 119.7° |
| C4 | C2 | C6 | C3 | 0.1° | 0.5° |
| C4 | C2 | C6 | H2 | 180.0° | 179.9° |
| C4 | C2 | C6 | CL2 | 179.7° | 179.9° |
| C2 | C4 | C10 | H8 | 154.3° | 25.3° |
| C2 | C4 | C1 | H1 | 179.3° | 180.0° |
| C3 | C6 | C2 | CL2 | 179.8° | 179.4° |
| C3 | C6 | C2 | H2 | 179.9° | 179.4° |
| C2 | C6 | C3 | H3 | 179.8° | 179.5° |
| CL2 | C6 | C2 | H2 | 0.4° | 0.0° |
| CL2 | C6 | C3 | H3 | 0.0° | 0.1° |
| O1 | C7 | N1 | C9 | 156.4° | 178.4° |
| O1 | C7 | N1 | H9 | 23.6° | 2.0° |
| O1 | C7 | C8 | H4 | 63.2° | 44.0° |
| O1 | C7 | C8 | H5 | 55.4° | 75.8° |
| C7 | N1 | C9 | H9 | 180.0° | 179.6° |
| N1 | C7 | C8 | H4 | 113.7° | 136.0° |
| N1 | C7 | C8 | H5 | 127.8° | 104.2° |
| C7 | N1 | C9 | H7 | 127.1° | 138.2° |
| C7 | N1 | C9 | H6 | 113.6° | 102.1° |
| N1 | C9 | C10 | H8 | 87.1° | 70.8° |
| N1 | C9 | H7 | H6 | 118.9° | 119.5° |
| H9 | N1 | C9 | H7 | 52.9° | 41.4° |
| H9 | N1 | C9 | H6 | 66.4° | 78.3° |
| H8 | C10 | C9 | H7 | 152.5° | 49.7° |
| H8 | C10 | C9 | H6 | 33.2° | 169.4° |
