A1C9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | doub | 1.37Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | O2 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.35Å | |
| C2 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O2 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.6° | 119.9° |
| C1 | C2 | C12 | 120.2° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.1° | 120.1° |
| C3 | C2 | C12 | 117.2° | 120.1° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| C3 | C4 | H5 | 119.6° | 119.9° |
| C4 | C5 | N1 | 121.3° | 120.0° |
| C4 | C5 | C11 | 119.0° | 119.9° |
| C5 | C4 | H5 | 119.6° | 120.0° |
| C5 | N1 | C6 | 125.6° | 120.0° |
| N1 | C5 | C11 | 119.7° | 120.0° |
| C5 | N1 | H6 | 117.2° | 120.0° |
| N1 | C6 | O1 | 123.7° | 120.0° |
| N1 | C6 | C7 | 117.1° | 120.0° |
| C6 | N1 | H6 | 117.2° | 120.0° |
| O1 | C6 | C7 | 119.2° | 120.0° |
| C6 | C7 | C8 | 131.5° | 126.0° |
| C6 | C7 | O2 | 117.9° | 126.0° |
| C7 | C8 | C9 | 106.5° | 106.7° |
| C8 | C7 | O2 | 110.6° | 108.0° |
| C7 | C8 | H7 | 126.8° | 126.7° |
| C8 | C9 | C10 | 106.8° | 107.2° |
| C9 | C8 | H7 | 126.8° | 126.7° |
| C8 | C9 | H8 | 126.6° | 126.4° |
| C9 | C10 | O2 | 109.2° | 108.8° |
| C9 | C10 | H9 | 125.4° | 125.7° |
| C10 | C9 | H8 | 126.6° | 126.4° |
| C10 | O2 | C7 | 107.0° | 109.4° |
| O2 | C10 | H9 | 125.4° | 125.6° |
| C5 | C11 | C12 | 119.3° | 119.8° |
| C5 | C11 | H10 | 120.3° | 120.1° |
| C11 | C12 | O3 | 120.3° | 120.0° |
| C11 | C12 | C2 | 122.5° | 120.0° |
| C12 | C11 | H10 | 120.3° | 120.1° |
| O3 | C12 | C2 | 117.2° | 120.0° |
| C12 | O3 | H11 | 109.5° | 113.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C12 | 178.6° | 179.9° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C12 | C11 | 179.9° | 180.0° |
| C1 | C2 | C12 | O3 | 0.9° | 0.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.2° |
| C3 | C2 | C12 | C11 | 1.3° | 0.1° |
| C3 | C2 | C12 | O3 | 177.8° | 180.0° |
| C3 | C2 | C1 | H1 | 90.8° | 90.0° |
| C3 | C2 | C1 | H2 | 149.2° | 150.0° |
| C3 | C2 | C1 | H3 | 29.3° | 30.0° |
| C2 | C3 | C4 | H5 | 179.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 179.0° | 180.0° |
| C3 | C4 | C5 | C11 | 0.4° | 0.5° |
| C4 | C3 | C2 | C12 | 1.8° | 0.0° |
| C4 | C5 | N1 | C11 | 178.6° | 179.5° |
| C4 | C5 | N1 | C6 | 30.8° | 145.0° |
| C4 | C5 | C11 | C12 | 0.9° | 0.5° |
| C4 | C5 | C11 | H10 | 179.1° | 179.8° |
| C5 | C4 | C3 | H4 | 179.0° | 179.8° |
| C4 | C5 | N1 | H6 | 149.2° | 35.1° |
| C5 | N1 | C6 | H6 | 180.0° | 180.0° |
| C5 | N1 | C6 | O1 | 20.9° | 4.6° |
| C5 | N1 | C6 | C7 | 157.6° | 175.4° |
| N1 | C5 | C11 | C12 | 179.6° | 180.0° |
| N1 | C5 | C11 | H10 | 0.5° | 0.3° |
| N1 | C5 | C4 | H5 | 1.0° | 0.2° |
| N1 | C6 | O1 | C7 | 178.5° | 180.0° |
| N1 | C6 | C7 | C8 | 36.7° | 180.0° |
| C6 | N1 | C5 | C11 | 150.5° | 35.5° |
| N1 | C6 | C7 | O2 | 145.9° | 0.4° |
| O1 | C6 | C7 | C8 | 144.7° | 0.0° |
| O1 | C6 | C7 | O2 | 32.7° | 179.5° |
| O1 | C6 | N1 | H6 | 159.0° | 175.4° |
| C6 | C7 | C8 | O2 | 177.5° | 179.6° |
| C6 | C7 | C8 | C9 | 179.0° | 180.0° |
| C6 | C7 | O2 | C10 | 179.2° | 180.0° |
| C6 | C7 | C8 | H7 | 1.0° | 0.0° |
| C7 | C6 | N1 | H6 | 22.4° | 4.7° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.3° |
| C8 | C7 | O2 | C10 | 1.3° | 0.4° |
| C7 | C8 | C9 | H8 | 179.0° | 179.8° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | O2 | 0.2° | 0.0° |
| C9 | C8 | C7 | O2 | 1.4° | 0.4° |
| C8 | C9 | C10 | H9 | 179.8° | 179.7° |
| C9 | C10 | O2 | H9 | 180.0° | 179.8° |
| C9 | C10 | O2 | C7 | 0.7° | 0.2° |
| C10 | C9 | C8 | H7 | 179.0° | 179.8° |
| O2 | C10 | C9 | H8 | 179.8° | 180.0° |
| C5 | C11 | C12 | H10 | 180.0° | 179.7° |
| C5 | C11 | C12 | O3 | 179.1° | 179.8° |
| C5 | C11 | C12 | C2 | 0.1° | 0.2° |
| C11 | C5 | C4 | H5 | 179.7° | 179.7° |
| C11 | C5 | N1 | H6 | 29.5° | 144.4° |
| C11 | C12 | O3 | C2 | 179.1° | 180.0° |
| C11 | C12 | O3 | H11 | 180.0° | 90.0° |
| O3 | C12 | C11 | H10 | 0.9° | 0.0° |
| C12 | C2 | C1 | H1 | 90.7° | 89.9° |
| C12 | C2 | C1 | H2 | 29.4° | 30.1° |
| C12 | C2 | C1 | H3 | 149.3° | 150.1° |
| C2 | C12 | C11 | H10 | 180.0° | 179.9° |
| C12 | C2 | C3 | H4 | 178.2° | 179.9° |
| C2 | C12 | O3 | H11 | 0.9° | 90.0° |
| C7 | O2 | C10 | H9 | 179.3° | 180.0° |
| O2 | C7 | C8 | H7 | 178.5° | 179.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H9 | C10 | C9 | H8 | 0.2° | 0.2° |
| H4 | C3 | C4 | H5 | 1.1° | 0.0° |
| H7 | C8 | C9 | H8 | 1.0° | 0.2° |
