A1CXC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.45Å | 1.45Å | |
| O1 | C2 | sing | 1.34Å | 1.34Å | |
| C2 | O2 | doub | 1.21Å | 1.20Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C5 | sing | 1.34Å | 1.35Å | |
| C5 | O3 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.51Å | 1.51Å | |
| C6 | C11 | sing | 1.40Å | 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 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.3° | 117.1° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H3 | 109.4° | 109.6° |
| O1 | C2 | O2 | 123.1° | 120.0° |
| O1 | C2 | C3 | 112.8° | 120.0° |
| O2 | C2 | C3 | 124.1° | 120.0° |
| C2 | C3 | C4 | 113.0° | 109.5° |
| C2 | C3 | H4 | 108.6° | 109.5° |
| C2 | C3 | H5 | 108.5° | 109.5° |
| C3 | C4 | N1 | 114.0° | 110.1° |
| C3 | C4 | C11 | 114.1° | 110.1° |
| C4 | C3 | H4 | 108.6° | 109.5° |
| C4 | C3 | H5 | 108.6° | 109.5° |
| C3 | C4 | H6 | 108.7° | 110.1° |
| C4 | N1 | C5 | 114.4° | 108.8° |
| N1 | C4 | C11 | 101.1° | 106.2° |
| N1 | C4 | H6 | 109.7° | 110.2° |
| C4 | N1 | H7 | 122.8° | 125.6° |
| N1 | C5 | O3 | 125.7° | 124.9° |
| N1 | C5 | C6 | 106.2° | 110.3° |
| C5 | N1 | H7 | 122.8° | 125.6° |
| O3 | C5 | C6 | 128.1° | 124.9° |
| C5 | C6 | C7 | 129.9° | 132.4° |
| C5 | C6 | C11 | 108.2° | 108.3° |
| C6 | C7 | C8 | 117.4° | 119.9° |
| C7 | C6 | C11 | 121.9° | 119.3° |
| C6 | C7 | H8 | 121.3° | 120.1° |
| C7 | C8 | C9 | 121.2° | 120.3° |
| C8 | C7 | H8 | 121.3° | 120.0° |
| C7 | C8 | H9 | 119.4° | 119.9° |
| C8 | C9 | C10 | 121.0° | 120.2° |
| C9 | C8 | H9 | 119.4° | 119.8° |
| C8 | C9 | H10 | 119.5° | 119.9° |
| C9 | C10 | C11 | 118.0° | 119.9° |
| C9 | C10 | H11 | 121.0° | 120.0° |
| C10 | C9 | H10 | 119.5° | 119.9° |
| C10 | C11 | C4 | 129.5° | 133.2° |
| C10 | C11 | C6 | 120.5° | 120.4° |
| C11 | C10 | H11 | 121.0° | 120.1° |
| C4 | C11 | C6 | 110.0° | 106.4° |
| C11 | C4 | H6 | 109.0° | 110.1° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | O2 | 179.3° | 0.0° |
| C1 | O1 | C2 | C3 | 1.0° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 119.9° |
| O1 | C1 | H1 | H3 | 120.0° | 120.1° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| O1 | C2 | O2 | C3 | 179.8° | 180.0° |
| O1 | C2 | C3 | C4 | 123.2° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 116.2° | 60.0° |
| O1 | C2 | C3 | H5 | 2.7° | 60.0° |
| O2 | C2 | C3 | C4 | 56.6° | 0.0° |
| O2 | C2 | C3 | H4 | 64.0° | 120.1° |
| O2 | C2 | C3 | H5 | 177.1° | 120.0° |
| C2 | C3 | C4 | H4 | 120.5° | 120.0° |
| C2 | C3 | C4 | H5 | 120.5° | 120.1° |
| C2 | C3 | C4 | N1 | 63.7° | 66.5° |
| C2 | C3 | C4 | C11 | 179.2° | 176.7° |
| C2 | C3 | H4 | H5 | 118.4° | 120.0° |
| C2 | C3 | C4 | H6 | 59.0° | 55.2° |
| C3 | C4 | N1 | C11 | 122.8° | 119.2° |
| C3 | C4 | N1 | H6 | 122.1° | 121.6° |
| C3 | C4 | N1 | C5 | 122.6° | 119.2° |
| C3 | C4 | C11 | C10 | 57.7° | 60.9° |
| C3 | C4 | C11 | H6 | 121.6° | 121.5° |
| C3 | C4 | C11 | C6 | 122.7° | 119.2° |
| C4 | C3 | H4 | H5 | 118.4° | 120.0° |
| C3 | C4 | N1 | H7 | 57.4° | 60.8° |
| C4 | N1 | C5 | H7 | 180.0° | 180.0° |
| C4 | N1 | C5 | O3 | 179.9° | 179.9° |
| C4 | N1 | C5 | C6 | 0.3° | 0.0° |
| N1 | C4 | C11 | C10 | 179.6° | 180.0° |
| N1 | C4 | C11 | H6 | 115.6° | 119.3° |
| N1 | C4 | C11 | C6 | 0.1° | 0.1° |
| N1 | C4 | C3 | H4 | 175.8° | 173.5° |
| N1 | C4 | C3 | H5 | 56.8° | 53.6° |
| N1 | C5 | O3 | C6 | 179.7° | 179.9° |
| N1 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | N1 | C4 | C11 | 0.3° | 0.0° |
| N1 | C5 | C6 | C11 | 0.2° | 0.0° |
| C5 | N1 | C4 | H6 | 115.3° | 119.2° |
| O3 | C5 | C6 | C7 | 0.0° | 0.0° |
| O3 | C5 | C6 | C11 | 180.0° | 180.0° |
| O3 | C5 | N1 | H7 | 0.1° | 0.1° |
| C5 | C6 | C7 | C11 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C11 | C10 | 179.8° | 180.0° |
| C5 | C6 | C11 | C4 | 0.1° | 0.1° |
| C5 | C6 | C7 | H8 | 0.1° | 0.1° |
| C6 | C5 | N1 | H7 | 179.7° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.4° |
| C7 | C6 | C11 | C10 | 0.2° | 0.0° |
| C7 | C6 | C11 | C4 | 179.9° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| C8 | C7 | C6 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 0.2° | 0.6° |
| C8 | C9 | C10 | H11 | 179.8° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | C4 | 179.9° | 179.7° |
| C9 | C10 | C11 | C6 | 0.3° | 0.2° |
| C10 | C9 | C8 | H9 | 179.9° | 179.7° |
| C10 | C11 | C4 | C6 | 179.7° | 179.9° |
| C10 | C11 | C4 | H6 | 64.0° | 60.7° |
| C11 | C10 | C9 | H10 | 179.8° | 179.9° |
| C4 | C11 | C10 | H11 | 0.1° | 0.1° |
| C11 | C4 | C3 | H4 | 60.3° | 56.7° |
| C11 | C4 | C3 | H5 | 58.7° | 63.2° |
| C11 | C4 | N1 | H7 | 179.7° | 180.0° |
| C6 | C11 | C10 | H11 | 179.7° | 180.0° |
| C6 | C11 | C4 | H6 | 115.7° | 119.2° |
| C11 | C6 | C7 | H8 | 179.9° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H11 | C10 | C9 | H10 | 0.2° | 0.3° |
| H4 | C3 | C4 | H6 | 61.5° | 64.9° |
| H5 | C3 | C4 | H6 | 179.5° | 175.2° |
| H6 | C4 | N1 | H7 | 64.7° | 60.8° |
| H8 | C7 | C8 | H9 | 0.0° | 0.1° |
| H9 | C8 | C9 | H10 | 0.1° | 0.3° |
