A1CVC
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 | 1.49Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | N2 | sing | 1.34Å | 1.38Å | Aromatic |
| N2 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C11 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 119.8° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | C3 | 120.4° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C2 | C3 | C8 | 121.4° | 120.1° |
| C3 | C4 | C5 | 121.1° | 119.9° |
| C4 | C3 | C8 | 118.2° | 119.8° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.6° | 120.1° |
| C5 | C4 | H4 | 119.4° | 120.1° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C5 | C6 | N1 | 119.7° | 119.8° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C7 | C6 | N1 | 120.0° | 119.9° |
| C6 | C7 | H6 | 120.1° | 119.9° |
| C7 | C8 | C3 | 121.0° | 119.9° |
| C8 | C7 | H6 | 120.1° | 120.0° |
| C7 | C8 | H7 | 119.5° | 120.0° |
| C3 | C8 | H7 | 119.5° | 120.1° |
| C6 | N1 | C9 | 126.6° | 126.5° |
| C6 | N1 | C11 | 126.9° | 126.5° |
| N1 | C9 | C10 | 106.6° | 106.8° |
| C9 | N1 | C11 | 106.4° | 107.1° |
| N1 | C9 | H8 | 126.7° | 126.6° |
| C9 | C10 | N2 | 109.6° | 108.2° |
| C9 | C10 | H9 | 125.2° | 125.9° |
| C10 | C9 | H8 | 126.7° | 126.6° |
| C10 | N2 | C11 | 105.5° | 109.4° |
| N2 | C10 | H9 | 125.2° | 125.9° |
| N2 | C11 | N1 | 111.8° | 108.5° |
| N2 | C11 | H10 | 124.1° | 125.8° |
| N1 | C11 | H10 | 124.1° | 125.7° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C3 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 40.1° | 180.0° |
| C1 | C2 | C3 | C8 | 139.6° | 0.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | C3 | C4 | 139.3° | 0.0° |
| O1 | C2 | C3 | C8 | 41.0° | 179.5° |
| O1 | C2 | C1 | H1 | 0.0° | 90.0° |
| O1 | C2 | C1 | H2 | 120.0° | 150.0° |
| O1 | C2 | C1 | H3 | 120.0° | 30.1° |
| C2 | C3 | C4 | C8 | 179.7° | 179.5° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C8 | C7 | 179.6° | 180.0° |
| C2 | C3 | C4 | H4 | 0.0° | 0.3° |
| C2 | C3 | C8 | H7 | 0.4° | 0.2° |
| C3 | C2 | C1 | H1 | 179.4° | 90.0° |
| C3 | C2 | C1 | H2 | 60.6° | 30.0° |
| C3 | C2 | C1 | H3 | 59.4° | 149.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.7° | 179.8° |
| C4 | C3 | C8 | H7 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.1° | 0.0° |
| C5 | C4 | C3 | C8 | 0.3° | 0.5° |
| C4 | C5 | C6 | N1 | 178.5° | 180.0° |
| C5 | C6 | C7 | N1 | 177.4° | 180.0° |
| C5 | C6 | C7 | C8 | 1.5° | 0.0° |
| C5 | C6 | N1 | C9 | 7.6° | 180.0° |
| C5 | C6 | N1 | C11 | 175.8° | 0.3° |
| C6 | C5 | C4 | H4 | 179.8° | 179.9° |
| C5 | C6 | C7 | H6 | 178.5° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 1.0° | 0.2° |
| C7 | C6 | N1 | C9 | 169.8° | 0.0° |
| C7 | C6 | N1 | C11 | 6.8° | 179.7° |
| C7 | C6 | C5 | H5 | 178.8° | 179.9° |
| C6 | C7 | C8 | H7 | 179.0° | 180.0° |
| C7 | C8 | C3 | H7 | 180.0° | 179.8° |
| C8 | C7 | C6 | N1 | 178.9° | 180.0° |
| C8 | C3 | C4 | H4 | 179.7° | 179.8° |
| C3 | C8 | C7 | H6 | 179.1° | 179.8° |
| C6 | N1 | C9 | C11 | 177.2° | 179.7° |
| C6 | N1 | C9 | C10 | 178.2° | 179.7° |
| C6 | N1 | C11 | N2 | 178.5° | 179.7° |
| N1 | C6 | C5 | H5 | 1.5° | 0.1° |
| N1 | C6 | C7 | H6 | 1.2° | 0.0° |
| C6 | N1 | C11 | H10 | 1.5° | 0.2° |
| C6 | N1 | C9 | H8 | 1.8° | 0.3° |
| N1 | C9 | C10 | H8 | 180.0° | 180.0° |
| N1 | C9 | C10 | N2 | 0.3° | 0.0° |
| C9 | N1 | C11 | N2 | 1.3° | 0.0° |
| N1 | C9 | C10 | H9 | 179.7° | 180.0° |
| C9 | N1 | C11 | H10 | 178.7° | 180.0° |
| C9 | C10 | N2 | H9 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 0.5° | 0.0° |
| C10 | C9 | N1 | C11 | 1.0° | 0.0° |
| C10 | N2 | C11 | N1 | 1.1° | 0.0° |
| C10 | N2 | C11 | H10 | 178.9° | 180.0° |
| N2 | C10 | C9 | H8 | 179.7° | 180.0° |
| N2 | C11 | N1 | H10 | 180.0° | 180.0° |
| C11 | N2 | C10 | H9 | 179.5° | 179.9° |
| C11 | N1 | C9 | H8 | 179.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H6 | C7 | C8 | H7 | 1.0° | 0.0° |
| H9 | C10 | C9 | H8 | 0.3° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
