A1C8M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.37Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| CL2 | C3 | sing | 1.74Å | 1.73Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.36Å | Aromatic |
| N1 | C7 | doub | 1.30Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | N2 | sing | 1.36Å | 1.41Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.85Å | |
| O2 | S1 | doub | 1.42Å | 1.46Å | |
| N2 | C8 | sing | 1.40Å | 1.39Å | |
| CL1 | C9 | sing | 1.74Å | 1.75Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | O3 | sing | 1.52Å | 1.45Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.6° | 120.7° |
| C2 | C1 | C6 | 117.6° | 119.9° |
| C2 | C1 | H1 | 121.2° | 120.1° |
| C1 | C2 | H2 | 119.7° | 119.7° |
| C2 | C3 | CL2 | 119.9° | 119.8° |
| C2 | C3 | C4 | 120.7° | 120.4° |
| C3 | C2 | H2 | 119.7° | 119.7° |
| C1 | C6 | N1 | 126.6° | 133.6° |
| C1 | C6 | C5 | 120.7° | 119.5° |
| C6 | C1 | H1 | 121.2° | 120.0° |
| CL2 | C3 | C4 | 119.3° | 119.8° |
| C3 | C4 | C5 | 116.5° | 119.7° |
| C3 | C4 | H3 | 121.8° | 120.2° |
| N1 | C6 | C5 | 112.6° | 106.9° |
| C6 | N1 | C7 | 103.3° | 109.8° |
| C6 | C5 | C4 | 123.8° | 119.9° |
| C6 | C5 | N2 | 107.5° | 106.0° |
| N1 | C7 | N2 | 111.7° | 110.0° |
| N1 | C7 | S1 | 123.5° | 125.0° |
| C4 | C5 | N2 | 128.5° | 134.1° |
| C5 | C4 | H3 | 121.8° | 120.2° |
| C5 | N2 | C7 | 104.7° | 107.3° |
| C5 | N2 | C8 | 126.9° | 126.4° |
| N2 | C7 | S1 | 124.7° | 125.0° |
| C7 | N2 | C8 | 124.2° | 126.4° |
| C7 | S1 | O2 | 103.3° | 106.4° |
| C7 | S1 | O1 | 104.3° | 106.4° |
| C7 | S1 | O3 | 100.8° | 107.2° |
| O2 | S1 | O1 | 118.6° | 123.2° |
| O2 | S1 | O3 | 114.1° | 106.4° |
| N2 | C8 | C9 | 119.8° | 120.1° |
| N2 | C8 | C13 | 119.8° | 120.1° |
| CL1 | C9 | C8 | 121.2° | 120.1° |
| CL1 | C9 | C10 | 119.2° | 120.0° |
| O1 | S1 | O3 | 112.8° | 106.4° |
| S1 | O3 | H4 | 109.5° | 114.0° |
| C9 | C8 | C13 | 120.2° | 119.8° |
| C8 | C9 | C10 | 119.6° | 119.9° |
| C8 | C13 | C12 | 119.8° | 120.0° |
| C8 | C13 | H8 | 120.1° | 120.1° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H5 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | H8 | 120.1° | 120.0° |
| C13 | C12 | H7 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.2° |
| C11 | C10 | H5 | 119.9° | 120.0° |
| C10 | C11 | H6 | 120.0° | 119.9° |
| C12 | C11 | H6 | 119.9° | 119.9° |
| C11 | C12 | H7 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL2 | 175.5° | 180.0° |
| C1 | C2 | C3 | C4 | 1.9° | 0.0° |
| C2 | C1 | C6 | N1 | 173.1° | 180.0° |
| C2 | C1 | C6 | C5 | 2.5° | 0.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.0° |
| C2 | C3 | CL2 | C4 | 177.4° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | H3 | 177.9° | 179.9° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C1 | C6 | N1 | C5 | 175.9° | 180.0° |
| C1 | C6 | N1 | C7 | 174.8° | 180.0° |
| C1 | C6 | C5 | C4 | 2.3° | 0.0° |
| C1 | C6 | C5 | N2 | 178.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| CL2 | C3 | C4 | C5 | 175.2° | 180.0° |
| CL2 | C3 | C4 | H3 | 4.8° | 0.1° |
| CL2 | C3 | C2 | H2 | 4.5° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | N2 | 175.2° | 180.0° |
| C4 | C3 | C2 | H2 | 178.2° | 180.0° |
| N1 | C6 | C5 | C4 | 173.9° | 180.0° |
| N1 | C6 | C5 | N2 | 2.2° | 0.0° |
| C6 | N1 | C7 | N2 | 4.1° | 0.0° |
| C6 | N1 | C7 | S1 | 172.3° | 180.0° |
| N1 | C6 | C1 | H1 | 6.9° | 0.0° |
| C5 | C6 | N1 | C7 | 1.2° | 0.0° |
| C6 | C5 | C4 | N2 | 175.2° | 180.0° |
| C6 | C5 | N2 | C7 | 4.4° | 0.0° |
| C6 | C5 | N2 | C8 | 161.8° | 179.9° |
| C6 | C5 | C4 | H3 | 179.9° | 179.9° |
| C5 | C6 | C1 | H1 | 177.5° | 180.0° |
| N1 | C7 | N2 | C5 | 5.4° | 0.0° |
| N1 | C7 | N2 | S1 | 176.3° | 180.0° |
| N1 | C7 | S1 | O2 | 22.1° | 83.5° |
| N1 | C7 | N2 | C8 | 163.6° | 179.9° |
| N1 | C7 | S1 | O1 | 146.8° | 143.5° |
| N1 | C7 | S1 | O3 | 96.1° | 30.0° |
| C4 | C5 | N2 | C7 | 171.4° | 180.0° |
| C4 | C5 | N2 | C8 | 14.0° | 0.1° |
| C5 | N2 | C7 | C8 | 158.1° | 179.9° |
| C5 | N2 | C7 | S1 | 170.9° | 180.0° |
| C5 | N2 | C8 | C9 | 100.4° | 90.0° |
| C5 | N2 | C8 | C13 | 75.0° | 90.3° |
| N2 | C5 | C4 | H3 | 4.8° | 0.1° |
| N2 | C7 | S1 | O2 | 162.0° | 96.5° |
| N2 | C7 | S1 | O1 | 37.3° | 36.5° |
| N2 | C7 | S1 | O3 | 79.8° | 150.0° |
| C7 | N2 | C8 | C9 | 106.4° | 89.9° |
| C7 | N2 | C8 | C13 | 78.3° | 89.8° |
| C7 | S1 | O2 | O1 | 114.7° | 122.9° |
| C7 | S1 | O2 | O3 | 108.5° | 114.1° |
| S1 | C7 | N2 | C8 | 12.7° | 0.1° |
| C7 | S1 | O1 | O3 | 108.5° | 114.1° |
| C7 | S1 | O3 | H4 | 110.8° | 180.0° |
| O2 | S1 | O1 | O3 | 137.3° | 123.0° |
| O2 | S1 | O3 | H4 | 139.3° | 66.5° |
| N2 | C8 | C9 | CL1 | 4.1° | 0.2° |
| N2 | C8 | C9 | C13 | 175.3° | 179.8° |
| N2 | C8 | C9 | C10 | 175.6° | 179.8° |
| N2 | C8 | C13 | C12 | 175.1° | 179.8° |
| N2 | C8 | C13 | H8 | 4.9° | 0.3° |
| CL1 | C9 | C8 | C10 | 179.7° | 180.0° |
| CL1 | C9 | C8 | C13 | 179.5° | 180.0° |
| CL1 | C9 | C10 | C11 | 179.4° | 180.0° |
| CL1 | C9 | C10 | H5 | 0.6° | 0.0° |
| O1 | S1 | O3 | H4 | 0.0° | 66.5° |
| C9 | C8 | C13 | C12 | 0.2° | 0.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H5 | 179.7° | 180.0° |
| C9 | C8 | C13 | H8 | 179.7° | 180.0° |
| C13 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C13 | C12 | H8 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.7° | 0.0° |
| C8 | C13 | C12 | H7 | 179.3° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H6 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H6 | 179.4° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | H7 | 179.4° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 179.9° |
| C11 | C12 | C13 | H8 | 179.3° | 179.9° |
| H5 | C10 | C11 | H6 | 0.1° | 0.1° |
| H8 | C13 | C12 | H7 | 0.7° | 0.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
| H6 | C11 | C12 | H7 | 0.6° | 0.0° |
