A1ES9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C1 | sing | 1.35Å | 1.43Å | |
| C1 | O2 | sing | 1.35Å | 1.39Å | |
| C1 | O1 | doub | 1.22Å | 1.19Å | |
| O2 | C3 | sing | 1.36Å | 1.38Å | |
| C11 | C10 | doub | 1.36Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.52Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.52Å | Aromatic |
| C3 | C12 | doub | 1.41Å | 1.51Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.32Å | Aromatic |
| C12 | C7 | sing | 1.42Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.31Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.52Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.52Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.53Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.32Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1 | 120.4° | 120.0° |
| C2 | N1 | H1 | 119.8° | 120.0° |
| N1 | C2 | H8 | 109.5° | 109.5° |
| N1 | C2 | H9 | 109.5° | 109.5° |
| N1 | C2 | H10 | 109.4° | 109.4° |
| N1 | C1 | O2 | 114.1° | 120.0° |
| N1 | C1 | O1 | 122.9° | 120.0° |
| C1 | N1 | H1 | 119.8° | 120.0° |
| O2 | C1 | O1 | 123.0° | 120.0° |
| C1 | O2 | C3 | 119.8° | 117.0° |
| O2 | C3 | C12 | 117.7° | 120.2° |
| O2 | C3 | C4 | 120.6° | 120.3° |
| C10 | C11 | C12 | 118.3° | 119.7° |
| C11 | C10 | C9 | 120.2° | 121.0° |
| C11 | C10 | H6 | 119.9° | 119.5° |
| C10 | C11 | H7 | 120.8° | 120.2° |
| C11 | C12 | C3 | 119.9° | 121.3° |
| C11 | C12 | C7 | 121.2° | 119.3° |
| C12 | C11 | H7 | 120.9° | 120.2° |
| C10 | C9 | C8 | 121.5° | 121.0° |
| C9 | C10 | H6 | 119.9° | 119.5° |
| C10 | C9 | H11 | 119.2° | 119.5° |
| C12 | C3 | C4 | 121.6° | 119.5° |
| C3 | C12 | C7 | 118.8° | 119.3° |
| C3 | C4 | C5 | 119.6° | 120.9° |
| C3 | C4 | H2 | 120.2° | 119.5° |
| C12 | C7 | C8 | 120.3° | 119.3° |
| C12 | C7 | C6 | 120.3° | 119.4° |
| C9 | C8 | C7 | 118.4° | 119.7° |
| C9 | C8 | H5 | 120.8° | 120.2° |
| C8 | C9 | H11 | 119.2° | 119.5° |
| C4 | C5 | C6 | 119.4° | 121.1° |
| C5 | C4 | H2 | 120.2° | 119.6° |
| C4 | C5 | H3 | 120.3° | 119.5° |
| C8 | C7 | C6 | 119.3° | 121.2° |
| C7 | C8 | H5 | 120.8° | 120.2° |
| C7 | C6 | C5 | 120.2° | 119.7° |
| C7 | C6 | H4 | 119.9° | 120.2° |
| C6 | C5 | H3 | 120.3° | 119.5° |
| C5 | C6 | H4 | 119.9° | 120.1° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H8 | C2 | H10 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C1 | H1 | 180.0° | 179.8° |
| C2 | N1 | C1 | O2 | 175.5° | 179.7° |
| C2 | N1 | C1 | O1 | 4.1° | 0.2° |
| N1 | C2 | H8 | H9 | 120.0° | 120.0° |
| N1 | C2 | H8 | H10 | 120.0° | 120.0° |
| N1 | C2 | H9 | H10 | 120.0° | 119.9° |
| N1 | C1 | O2 | O1 | 179.6° | 180.0° |
| N1 | C1 | O2 | C3 | 178.1° | 174.9° |
| C1 | N1 | C2 | H8 | 180.0° | 60.0° |
| C1 | N1 | C2 | H9 | 60.0° | 60.1° |
| C1 | N1 | C2 | H10 | 60.0° | 180.0° |
| C1 | O2 | C3 | C12 | 91.0° | 86.2° |
| C1 | O2 | C3 | C4 | 92.7° | 94.0° |
| O2 | C1 | N1 | H1 | 4.5° | 0.0° |
| O1 | C1 | O2 | C3 | 2.3° | 5.1° |
| O1 | C1 | N1 | H1 | 175.9° | 180.0° |
| O2 | C3 | C12 | C11 | 3.1° | 0.0° |
| O2 | C3 | C12 | C4 | 176.2° | 179.8° |
| O2 | C3 | C12 | C7 | 177.8° | 179.7° |
| O2 | C3 | C4 | C5 | 177.9° | 179.7° |
| O2 | C3 | C4 | H2 | 2.1° | 0.1° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C3 | 179.0° | 179.7° |
| C10 | C11 | C12 | C7 | 0.0° | 0.1° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H11 | 179.8° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C3 | C7 | 179.1° | 179.7° |
| C11 | C12 | C3 | C4 | 179.3° | 179.8° |
| C11 | C12 | C7 | C8 | 0.4° | 0.0° |
| C11 | C12 | C7 | C6 | 179.5° | 179.9° |
| C12 | C11 | C10 | H6 | 179.9° | 180.0° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H5 | 179.5° | 180.0° |
| C9 | C10 | C11 | H7 | 179.9° | 180.0° |
| C12 | C3 | C4 | C5 | 1.9° | 0.5° |
| C3 | C12 | C7 | C8 | 178.7° | 179.7° |
| C3 | C12 | C7 | C6 | 0.5° | 0.2° |
| C12 | C3 | C4 | H2 | 178.1° | 179.7° |
| C3 | C12 | C11 | H7 | 1.0° | 0.3° |
| C4 | C3 | C12 | C7 | 1.6° | 0.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.1° | 0.2° |
| C3 | C4 | C5 | H3 | 178.9° | 179.8° |
| C12 | C7 | C8 | C9 | 0.6° | 0.0° |
| C12 | C7 | C8 | C6 | 179.2° | 180.0° |
| C12 | C7 | C6 | C5 | 0.3° | 0.0° |
| C12 | C7 | C6 | H4 | 179.7° | 180.0° |
| C12 | C7 | C8 | H5 | 179.4° | 180.0° |
| C7 | C12 | C11 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.8° | 179.9° |
| C8 | C9 | C10 | H6 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.4° | 180.0° |
| C8 | C7 | C6 | H4 | 0.6° | 0.1° |
| C7 | C8 | C9 | H11 | 179.5° | 180.0° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 178.9° | 180.0° |
| H1 | N1 | C2 | H8 | 0.0° | 120.3° |
| H1 | N1 | C2 | H9 | 120.0° | 119.7° |
| H1 | N1 | C2 | H10 | 120.0° | 0.3° |
| H2 | C4 | C5 | H3 | 1.1° | 0.1° |
| H3 | C5 | C6 | H4 | 0.0° | 0.0° |
| H5 | C8 | C9 | H11 | 0.5° | 0.0° |
| H6 | C10 | C11 | H7 | 0.1° | 0.1° |
| H6 | C10 | C9 | H11 | 0.1° | 0.0° |
| H8 | C2 | H9 | H10 | 120.0° | 120.0° |
