A1CW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | N1 | trip | 1.14Å | 1.14Å | |
| C6 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.43Å | |
| N2 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 120.4° | 120.0° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | C3 | 120.4° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C2 | C3 | C9 | 121.8° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C4 | C3 | C9 | 119.3° | 120.1° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C5 | C6 | C7 | 117.7° | 120.1° |
| C5 | C6 | C8 | 119.2° | 120.0° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C6 | C7 | N1 | 176.6° | 179.9° |
| C7 | C6 | C8 | 123.1° | 120.0° |
| C6 | C8 | C9 | 119.5° | 119.9° |
| C6 | C8 | N2 | 121.0° | 120.1° |
| C8 | C9 | C3 | 120.7° | 119.9° |
| C9 | C8 | N2 | 119.4° | 120.0° |
| C8 | C9 | H6 | 119.6° | 120.1° |
| C3 | C9 | H6 | 119.7° | 120.1° |
| C8 | N2 | C10 | 127.5° | 125.7° |
| C8 | N2 | C13 | 124.6° | 125.7° |
| N2 | C10 | C11 | 108.6° | 108.2° |
| C10 | N2 | C13 | 107.9° | 108.6° |
| N2 | C10 | H7 | 125.7° | 125.9° |
| C10 | C11 | C12 | 107.5° | 107.5° |
| C11 | C10 | H7 | 125.7° | 125.9° |
| C10 | C11 | H8 | 126.2° | 126.3° |
| C11 | C12 | C13 | 107.5° | 107.5° |
| C12 | C11 | H8 | 126.2° | 126.3° |
| C11 | C12 | H9 | 126.2° | 126.2° |
| C12 | C13 | N2 | 108.5° | 108.2° |
| C13 | C12 | H9 | 126.2° | 126.3° |
| C12 | C13 | H10 | 125.8° | 125.9° |
| N2 | C13 | H10 | 125.7° | 125.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C3 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 8.3° | 0.1° |
| C1 | C2 | C3 | C9 | 171.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | C3 | C4 | 171.2° | 180.0° |
| O1 | C2 | C3 | C9 | 8.6° | 0.0° |
| O1 | C2 | C1 | H1 | 0.0° | 90.0° |
| O1 | C2 | C1 | H2 | 120.0° | 150.0° |
| O1 | C2 | C1 | H3 | 120.0° | 30.0° |
| C2 | C3 | C4 | C9 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C9 | C8 | 179.7° | 179.8° |
| C3 | C2 | C1 | H1 | 179.5° | 90.0° |
| C3 | C2 | C1 | H2 | 60.5° | 30.0° |
| C3 | C2 | C1 | H3 | 59.5° | 149.9° |
| C2 | C3 | C4 | H4 | 0.0° | 0.0° |
| C2 | C3 | C9 | H6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C9 | C8 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C4 | C3 | C9 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 179.1° | 179.7° |
| C4 | C5 | C6 | C8 | 0.8° | 0.2° |
| C5 | C4 | C3 | C9 | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 178.2° | 179.9° |
| C5 | C6 | C7 | N1 | 97.3° | 31.2° |
| C5 | C6 | C8 | C9 | 1.0° | 0.5° |
| C5 | C6 | C8 | N2 | 179.8° | 180.0° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C7 | C6 | C8 | C9 | 179.2° | 179.5° |
| C7 | C6 | C8 | N2 | 1.6° | 0.0° |
| C7 | C6 | C5 | H5 | 1.0° | 0.1° |
| N1 | C7 | C6 | C8 | 84.5° | 148.9° |
| C6 | C8 | C9 | N2 | 179.2° | 179.5° |
| C6 | C8 | C9 | C3 | 0.6° | 0.5° |
| C6 | C8 | N2 | C10 | 42.9° | 50.0° |
| C6 | C8 | N2 | C13 | 138.1° | 130.5° |
| C8 | C6 | C5 | H5 | 179.2° | 180.0° |
| C6 | C8 | C9 | H6 | 179.4° | 179.8° |
| C8 | C9 | C3 | H6 | 180.0° | 179.7° |
| C9 | C8 | N2 | C10 | 136.3° | 130.5° |
| C9 | C8 | N2 | C13 | 42.7° | 49.0° |
| C3 | C9 | C8 | N2 | 179.9° | 180.0° |
| C9 | C3 | C4 | H4 | 179.8° | 180.0° |
| C8 | N2 | C10 | C13 | 179.1° | 179.6° |
| C8 | N2 | C10 | C11 | 179.7° | 180.0° |
| C8 | N2 | C13 | C12 | 179.5° | 180.0° |
| C8 | N2 | C10 | H7 | 0.3° | 0.2° |
| C8 | N2 | C13 | H10 | 0.5° | 0.3° |
| N2 | C8 | C9 | H6 | 0.1° | 0.2° |
| N2 | C10 | C11 | H7 | 180.0° | 179.8° |
| N2 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | N2 | C13 | C12 | 0.4° | 0.4° |
| N2 | C10 | C11 | H8 | 179.5° | 179.8° |
| C10 | N2 | C13 | H10 | 179.6° | 179.9° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | N2 | C13 | 0.6° | 0.5° |
| C10 | C11 | C12 | H9 | 179.7° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | N2 | 0.0° | 0.3° |
| C12 | C11 | C10 | H7 | 179.5° | 180.0° |
| C11 | C12 | C13 | H10 | 179.9° | 179.9° |
| C12 | C13 | N2 | H10 | 180.0° | 179.7° |
| C13 | C12 | C11 | H8 | 179.7° | 179.9° |
| C13 | N2 | C10 | H7 | 179.4° | 179.8° |
| N2 | C13 | C12 | H9 | 179.9° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H5 | C5 | C4 | H4 | 0.2° | 0.3° |
| H7 | C10 | C11 | H8 | 0.5° | 0.0° |
| H8 | C11 | C12 | H9 | 0.3° | 0.1° |
| H9 | C12 | C13 | H10 | 0.1° | 0.0° |
