A1CD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| CL2 | C12 | sing | 1.74Å | 1.75Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.44Å | |
| N1 | C7 | sing | 1.35Å | 1.39Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 131.3° | 125.4° |
| C1 | C2 | N1 | 121.0° | 125.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C3 | C2 | N1 | 107.7° | 109.2° |
| C2 | C3 | C4 | 108.5° | 106.4° |
| C2 | C3 | H12 | 125.8° | 126.8° |
| C2 | N1 | C9 | 120.8° | 124.8° |
| C2 | N1 | C7 | 109.3° | 110.4° |
| CL2 | C12 | C11 | 119.8° | 120.0° |
| CL2 | C12 | C13 | 118.6° | 119.9° |
| C12 | C11 | C10 | 119.6° | 120.1° |
| C11 | C12 | C13 | 121.7° | 120.1° |
| C12 | C11 | H13 | 120.2° | 120.0° |
| C11 | C10 | C9 | 119.4° | 119.9° |
| C11 | C10 | H7 | 120.3° | 120.0° |
| C10 | C11 | H13 | 120.2° | 119.9° |
| C12 | C13 | C14 | 118.4° | 120.1° |
| C12 | C13 | H8 | 120.8° | 119.9° |
| C3 | C4 | C7 | 107.0° | 105.9° |
| C3 | C4 | C5 | 121.6° | 127.1° |
| C4 | C3 | H12 | 125.7° | 126.8° |
| C10 | C9 | C14 | 120.1° | 119.9° |
| C10 | C9 | N1 | 120.9° | 120.1° |
| C9 | C10 | H7 | 120.3° | 120.1° |
| C13 | C14 | C9 | 120.7° | 119.9° |
| C14 | C13 | H8 | 120.8° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C14 | C9 | N1 | 118.6° | 120.0° |
| C9 | C14 | H14 | 119.7° | 120.0° |
| C9 | N1 | C7 | 128.6° | 124.8° |
| N1 | C7 | C4 | 106.8° | 108.1° |
| N1 | C7 | C8 | 122.7° | 125.9° |
| C7 | C4 | C5 | 131.2° | 127.0° |
| C4 | C7 | C8 | 129.3° | 126.0° |
| C4 | C5 | C6 | 115.4° | 120.0° |
| C4 | C5 | O1 | 121.7° | 120.0° |
| C6 | C5 | O1 | 122.6° | 120.0° |
| C5 | C6 | H1 | 109.5° | 109.5° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.4° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.4° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 177.1° | 180.0° |
| C1 | C2 | N1 | C9 | 4.8° | 0.3° |
| C1 | C2 | N1 | C7 | 172.6° | 179.9° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H12 | 2.9° | 0.0° |
| C2 | C3 | C4 | H12 | 180.0° | 179.9° |
| C3 | C2 | N1 | C9 | 174.5° | 179.8° |
| C3 | C2 | N1 | C7 | 6.6° | 0.0° |
| C2 | C3 | C4 | C7 | 3.2° | 0.0° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C3 | C2 | C1 | H9 | 90.6° | 90.0° |
| C3 | C2 | C1 | H10 | 149.4° | 150.0° |
| C3 | C2 | C1 | H11 | 29.4° | 29.9° |
| N1 | C2 | C3 | C4 | 2.0° | 0.0° |
| C2 | N1 | C9 | C10 | 95.4° | 65.3° |
| C2 | N1 | C9 | C14 | 92.5° | 114.7° |
| C2 | N1 | C9 | C7 | 165.2° | 179.8° |
| C2 | N1 | C7 | C4 | 8.6° | 0.1° |
| C2 | N1 | C7 | C8 | 177.2° | 180.0° |
| N1 | C2 | C1 | H9 | 90.4° | 90.0° |
| N1 | C2 | C1 | H10 | 29.6° | 30.0° |
| N1 | C2 | C1 | H11 | 149.6° | 150.0° |
| N1 | C2 | C3 | H12 | 178.0° | 179.9° |
| CL2 | C12 | C11 | C13 | 179.2° | 180.0° |
| CL2 | C12 | C11 | C10 | 178.9° | 180.0° |
| CL2 | C12 | C13 | C14 | 179.6° | 179.8° |
| CL2 | C12 | C13 | H8 | 0.4° | 0.2° |
| CL2 | C12 | C11 | H13 | 1.0° | 0.0° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 3.4° | 0.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | H7 | 176.6° | 179.8° |
| C11 | C12 | C13 | H8 | 179.6° | 179.8° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | C14 | 5.9° | 0.3° |
| C11 | C10 | C9 | N1 | 177.9° | 179.8° |
| C12 | C13 | C14 | H8 | 180.0° | 179.5° |
| C12 | C13 | C14 | C9 | 2.2° | 0.5° |
| C13 | C12 | C11 | H13 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 177.9° | 180.0° |
| C3 | C4 | C7 | N1 | 7.2° | 0.1° |
| C3 | C4 | C7 | C5 | 174.4° | 179.9° |
| C3 | C4 | C5 | C6 | 11.7° | 0.0° |
| C3 | C4 | C7 | C8 | 174.8° | 180.0° |
| C3 | C4 | C5 | O1 | 174.1° | 180.0° |
| C10 | C9 | C14 | C13 | 5.3° | 0.5° |
| C10 | C9 | C14 | N1 | 172.2° | 179.9° |
| C10 | C9 | N1 | C7 | 69.9° | 115.0° |
| C9 | C10 | C11 | H13 | 176.7° | 180.0° |
| C10 | C9 | C14 | H14 | 174.7° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 179.5° |
| C13 | C14 | C9 | N1 | 177.5° | 179.5° |
| C14 | C9 | N1 | C7 | 102.2° | 65.1° |
| C14 | C9 | C10 | H7 | 174.1° | 180.0° |
| C9 | C14 | C13 | H8 | 177.9° | 180.0° |
| C9 | N1 | C7 | C4 | 175.2° | 179.7° |
| C9 | N1 | C7 | C8 | 16.2° | 0.2° |
| N1 | C9 | C10 | H7 | 2.1° | 0.1° |
| N1 | C9 | C14 | H14 | 2.5° | 0.0° |
| N1 | C7 | C4 | C8 | 167.6° | 179.9° |
| N1 | C7 | C4 | C5 | 178.5° | 180.0° |
| N1 | C7 | C8 | H4 | 83.8° | 90.0° |
| N1 | C7 | C8 | H5 | 156.2° | 150.0° |
| N1 | C7 | C8 | H6 | 36.2° | 30.1° |
| C7 | C4 | C5 | C6 | 161.9° | 179.9° |
| C7 | C4 | C5 | O1 | 12.3° | 0.1° |
| C4 | C7 | C8 | H4 | 82.1° | 89.9° |
| C4 | C7 | C8 | H5 | 37.9° | 30.1° |
| C4 | C7 | C8 | H6 | 157.9° | 150.0° |
| C7 | C4 | C3 | H12 | 176.7° | 179.9° |
| C4 | C5 | C6 | O1 | 174.1° | 180.0° |
| C5 | C4 | C7 | C8 | 10.9° | 0.1° |
| C4 | C5 | C6 | H1 | 174.2° | 0.0° |
| C4 | C5 | C6 | H2 | 65.8° | 120.0° |
| C4 | C5 | C6 | H3 | 54.1° | 120.0° |
| C5 | C4 | C3 | H12 | 1.7° | 0.0° |
| C5 | C6 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | H1 | H3 | 120.0° | 119.9° |
| C5 | C6 | H2 | H3 | 120.0° | 119.9° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| O1 | C5 | C6 | H1 | 0.0° | 180.0° |
| O1 | C5 | C6 | H2 | 120.0° | 60.0° |
| O1 | C5 | C6 | H3 | 120.0° | 60.0° |
| H1 | C6 | H2 | H3 | 120.0° | 120.1° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C11 | H13 | 3.3° | 0.2° |
| H8 | C13 | C14 | H14 | 2.1° | 0.5° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
