A1CNV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | sing | 1.45Å | 1.45Å | |
| O2 | C3 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.47Å | |
| C3 | O4 | doub | 1.22Å | 1.21Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | N9 | doub | 1.32Å | 1.32Å | Aromatic |
| N8 | N9 | sing | 1.29Å | 1.29Å | Aromatic |
| N8 | C10 | sing | 1.47Å | 1.47Å | |
| CL17 | C16 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | CL18 | sing | 1.74Å | 1.73Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 116.9° | 117.0° |
| O2 | C1 | H7 | 109.5° | 109.4° |
| O2 | C1 | H8 | 109.4° | 109.4° |
| O2 | C1 | H9 | 109.5° | 109.5° |
| O2 | C3 | C5 | 119.7° | 120.0° |
| O2 | C3 | O4 | 120.1° | 120.0° |
| C7 | C6 | C5 | 105.4° | 105.5° |
| C6 | C7 | N8 | 107.5° | 107.2° |
| C7 | C6 | H2 | 127.3° | 127.3° |
| C6 | C7 | H3 | 126.2° | 126.4° |
| C6 | C5 | C3 | 126.2° | 126.5° |
| C6 | C5 | N9 | 107.0° | 107.0° |
| C5 | C6 | H2 | 127.3° | 127.2° |
| C5 | C3 | O4 | 120.2° | 120.0° |
| C3 | C5 | N9 | 126.7° | 126.5° |
| C7 | N8 | N9 | 110.1° | 110.3° |
| C7 | N8 | C10 | 124.5° | 124.9° |
| N8 | C7 | H3 | 126.2° | 126.4° |
| C5 | N9 | N8 | 110.0° | 110.0° |
| N9 | N8 | C10 | 125.4° | 124.8° |
| N8 | C10 | C11 | 111.7° | 109.5° |
| N8 | C10 | H4 | 108.9° | 109.4° |
| N8 | C10 | H5 | 108.9° | 109.5° |
| CL17 | C16 | C11 | 119.9° | 120.0° |
| CL17 | C16 | C15 | 120.0° | 120.0° |
| C10 | C11 | C16 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H4 | 108.9° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C11 | C16 | C15 | 120.1° | 120.0° |
| C16 | C11 | C12 | 119.8° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C16 | C15 | H10 | 119.9° | 120.0° |
| C11 | C12 | CL18 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C15 | C14 | H1 | 120.0° | 120.0° |
| C14 | C15 | H10 | 120.0° | 120.0° |
| CL18 | C12 | C13 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H6 | 120.0° | 120.0° |
| C13 | C14 | H1 | 120.1° | 120.0° |
| C14 | C13 | H6 | 120.0° | 120.0° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C5 | 148.7° | 180.0° |
| C1 | O2 | C3 | O4 | 30.8° | 0.0° |
| O2 | C1 | H7 | H8 | 120.0° | 120.0° |
| O2 | C1 | H7 | H9 | 120.0° | 120.0° |
| O2 | C1 | H8 | H9 | 120.0° | 120.0° |
| O2 | C3 | C5 | C6 | 22.0° | 179.7° |
| O2 | C3 | C5 | O4 | 179.5° | 180.0° |
| O2 | C3 | C5 | N9 | 158.3° | 0.0° |
| C3 | O2 | C1 | H7 | 180.0° | 60.0° |
| C3 | O2 | C1 | H8 | 60.0° | 60.0° |
| C3 | O2 | C1 | H9 | 60.0° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C3 | 179.9° | 179.7° |
| C6 | C7 | N8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | N9 | 0.0° | 0.0° |
| C6 | C7 | N8 | N9 | 0.5° | 0.0° |
| C6 | C7 | N8 | C10 | 179.7° | 179.9° |
| C6 | C5 | C3 | N9 | 179.8° | 179.7° |
| C6 | C5 | C3 | O4 | 158.5° | 0.3° |
| C5 | C6 | C7 | N8 | 0.3° | 0.0° |
| C6 | C5 | N9 | N8 | 0.4° | 0.0° |
| C5 | C6 | C7 | H3 | 179.8° | 180.0° |
| C3 | C5 | N9 | N8 | 179.8° | 179.7° |
| C3 | C5 | C6 | H2 | 0.2° | 0.2° |
| O4 | C3 | C5 | N9 | 21.2° | 179.9° |
| C7 | N8 | N9 | C5 | 0.6° | 0.0° |
| C7 | N8 | N9 | C10 | 179.2° | 180.0° |
| C7 | N8 | C10 | C11 | 113.7° | 125.0° |
| N8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C7 | N8 | C10 | H4 | 126.0° | 5.1° |
| C7 | N8 | C10 | H5 | 6.7° | 115.0° |
| C5 | N9 | N8 | C10 | 179.7° | 180.0° |
| N9 | C5 | C6 | H2 | 180.0° | 179.9° |
| N9 | N8 | C10 | C11 | 67.3° | 55.0° |
| N9 | N8 | C7 | H3 | 179.5° | 180.0° |
| N9 | N8 | C10 | H4 | 53.0° | 174.9° |
| N9 | N8 | C10 | H5 | 172.4° | 65.0° |
| N8 | C10 | C11 | H4 | 120.3° | 119.9° |
| N8 | C10 | C11 | H5 | 120.3° | 120.0° |
| N8 | C10 | C11 | C16 | 73.1° | 90.5° |
| N8 | C10 | C11 | C12 | 107.6° | 90.0° |
| C10 | N8 | C7 | H3 | 0.3° | 0.0° |
| N8 | C10 | H4 | H5 | 119.0° | 120.0° |
| CL17 | C16 | C11 | C10 | 0.5° | 0.5° |
| CL17 | C16 | C11 | C15 | 179.7° | 179.8° |
| CL17 | C16 | C11 | C12 | 179.8° | 179.9° |
| CL17 | C16 | C15 | C14 | 180.0° | 179.8° |
| CL17 | C16 | C15 | H10 | 0.1° | 0.2° |
| C10 | C11 | C16 | C12 | 179.3° | 179.4° |
| C10 | C11 | C16 | C15 | 179.8° | 179.7° |
| C10 | C11 | C12 | CL18 | 0.4° | 0.1° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | C10 | H4 | H5 | 119.0° | 120.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C11 | C12 | CL18 | 179.7° | 179.5° |
| C16 | C11 | C12 | C13 | 0.5° | 0.6° |
| C16 | C11 | C10 | H4 | 166.6° | 29.4° |
| C16 | C11 | C10 | H5 | 47.2° | 149.5° |
| C11 | C16 | C15 | H10 | 179.7° | 180.0° |
| C15 | C16 | C11 | C12 | 0.5° | 0.2° |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H1 | 179.9° | 179.7° |
| C11 | C12 | CL18 | C13 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.6° |
| C12 | C11 | C10 | H4 | 12.7° | 150.0° |
| C12 | C11 | C10 | H5 | 132.1° | 29.9° |
| C11 | C12 | C13 | H6 | 179.8° | 179.5° |
| C15 | C14 | C13 | C12 | 0.0° | 0.4° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | H6 | 180.0° | 179.8° |
| CL18 | C12 | C13 | C14 | 179.9° | 179.4° |
| CL18 | C12 | C13 | H6 | 0.1° | 0.4° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | H10 | 179.9° | 179.9° |
| H1 | C14 | C13 | H6 | 0.0° | 0.1° |
| H1 | C14 | C15 | H10 | 0.1° | 0.2° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H7 | C1 | H8 | H9 | 120.0° | 120.1° |
