A1COX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.45Å | 1.40Å | |
| C06 | C07 | doub | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.42Å | Aromatic |
| O02 | C03 | sing | 1.35Å | 1.40Å | |
| C03 | O04 | doub | 1.22Å | 1.19Å | |
| C03 | C05 | sing | 1.47Å | 1.52Å | |
| C05 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.46Å | 1.42Å | Aromatic |
| C08 | C12 | doub | 1.41Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.9° | 117.0° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| O02 | C01 | H4 | 109.4° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| C07 | C06 | C05 | 119.8° | 120.4° |
| C06 | C07 | C08 | 120.1° | 120.0° |
| C07 | C06 | H6 | 120.1° | 119.8° |
| C06 | C07 | H7 | 120.0° | 120.0° |
| C06 | C05 | C03 | 118.6° | 119.8° |
| C06 | C05 | C13 | 120.3° | 120.3° |
| C05 | C06 | H6 | 120.1° | 119.8° |
| C07 | C08 | C09 | 134.1° | 133.8° |
| C07 | C08 | C12 | 120.2° | 120.1° |
| C08 | C07 | H7 | 119.9° | 120.0° |
| O02 | C03 | O04 | 120.6° | 119.9° |
| O02 | C03 | C05 | 118.3° | 120.0° |
| O04 | C03 | C05 | 121.1° | 120.0° |
| C03 | C05 | C13 | 121.0° | 119.8° |
| C05 | C13 | C12 | 119.9° | 119.7° |
| C05 | C13 | H2 | 120.0° | 120.1° |
| C09 | C08 | C12 | 105.7° | 106.0° |
| C08 | C09 | C10 | 107.3° | 107.0° |
| C08 | C09 | H8 | 126.4° | 126.5° |
| C08 | C12 | C13 | 119.7° | 119.5° |
| C08 | C12 | N11 | 108.7° | 107.1° |
| C09 | C10 | N11 | 107.8° | 110.0° |
| C09 | C10 | H1 | 126.1° | 125.0° |
| C10 | C09 | H8 | 126.4° | 126.5° |
| C13 | C12 | N11 | 131.6° | 133.4° |
| C12 | C13 | H2 | 120.1° | 120.2° |
| C12 | N11 | C10 | 110.5° | 109.9° |
| C12 | N11 | H9 | 124.8° | 125.0° |
| N11 | C10 | H1 | 126.1° | 125.0° |
| C10 | N11 | H9 | 124.7° | 125.1° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O04 | 33.9° | 0.1° |
| C01 | O02 | C03 | C05 | 146.6° | 180.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.1° |
| C07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C07 | C06 | C05 | C03 | 179.7° | 180.0° |
| C07 | C06 | C05 | C13 | 0.2° | 0.0° |
| C06 | C07 | C08 | C09 | 179.9° | 179.7° |
| C06 | C07 | C08 | C12 | 0.1° | 0.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C03 | O02 | 15.2° | 0.0° |
| C06 | C05 | C03 | O04 | 165.3° | 179.9° |
| C06 | C05 | C03 | C13 | 179.9° | 180.0° |
| C06 | C05 | C13 | C12 | 0.1° | 0.0° |
| C06 | C05 | C13 | H2 | 179.9° | 180.0° |
| C05 | C06 | C07 | H7 | 179.9° | 180.0° |
| C07 | C08 | C09 | C12 | 179.8° | 179.8° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C12 | C13 | 0.1° | 0.0° |
| C07 | C08 | C12 | N11 | 180.0° | 179.8° |
| C08 | C07 | C06 | H6 | 179.9° | 180.0° |
| C07 | C08 | C09 | H8 | 0.1° | 0.0° |
| O02 | C03 | O04 | C05 | 179.5° | 179.9° |
| O02 | C03 | C05 | C13 | 164.7° | 180.0° |
| C03 | O02 | C01 | H3 | 180.0° | 180.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| O04 | C03 | C05 | C13 | 14.8° | 0.1° |
| C03 | C05 | C13 | C12 | 179.8° | 180.0° |
| C03 | C05 | C13 | H2 | 0.2° | 0.1° |
| C03 | C05 | C06 | H6 | 0.2° | 0.0° |
| C05 | C13 | C12 | C08 | 0.0° | 0.0° |
| C05 | C13 | C12 | H2 | 180.0° | 179.9° |
| C05 | C13 | C12 | N11 | 179.9° | 179.8° |
| C13 | C05 | C06 | H6 | 179.8° | 179.9° |
| C08 | C09 | C10 | H8 | 180.0° | 180.0° |
| C09 | C08 | C12 | C13 | 180.0° | 179.8° |
| C09 | C08 | C12 | N11 | 0.2° | 0.4° |
| C08 | C09 | C10 | N11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C07 | H7 | 0.1° | 0.3° |
| C12 | C08 | C09 | C10 | 0.1° | 0.2° |
| C08 | C12 | C13 | N11 | 179.8° | 179.8° |
| C08 | C12 | N11 | C10 | 0.2° | 0.3° |
| C08 | C12 | C13 | H2 | 179.9° | 180.0° |
| C12 | C08 | C07 | H7 | 179.9° | 180.0° |
| C12 | C08 | C09 | H8 | 179.9° | 179.8° |
| C08 | C12 | N11 | H9 | 179.8° | 179.6° |
| C09 | C10 | N11 | C12 | 0.2° | 0.2° |
| C09 | C10 | N11 | H1 | 180.0° | 179.7° |
| C09 | C10 | N11 | H9 | 179.8° | 179.7° |
| C13 | C12 | N11 | C10 | 180.0° | 179.8° |
| C13 | C12 | N11 | H9 | 0.0° | 0.2° |
| C12 | N11 | C10 | H9 | 180.0° | 179.9° |
| C12 | N11 | C10 | H1 | 179.9° | 179.9° |
| N11 | C12 | C13 | H2 | 0.1° | 0.2° |
| N11 | C10 | C09 | H8 | 180.0° | 180.0° |
| H1 | C10 | C09 | H8 | 0.0° | 0.3° |
| H1 | C10 | N11 | H9 | 0.1° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C06 | C07 | H7 | 0.1° | 0.0° |
