A1E3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL16 | C13 | sing | 1.74Å | 1.74Å | |
| N12 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.40Å | 1.42Å | |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| N9 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | CL17 | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL16 | C13 | N12 | 115.9° | 119.6° |
| CL16 | C13 | C14 | 119.0° | 119.5° |
| C13 | N12 | C11 | 116.3° | 121.8° |
| N12 | C13 | C14 | 125.1° | 120.8° |
| N12 | C11 | C10 | 124.2° | 120.7° |
| N12 | C11 | H2 | 117.9° | 119.6° |
| C13 | C14 | C15 | 117.3° | 119.2° |
| C13 | C14 | H3 | 121.4° | 120.4° |
| C14 | C15 | C10 | 119.9° | 118.4° |
| C15 | C14 | H3 | 121.3° | 120.4° |
| C14 | C15 | H4 | 120.0° | 120.8° |
| C11 | C10 | C15 | 117.2° | 119.0° |
| C11 | C10 | N9 | 122.2° | 120.5° |
| C10 | C11 | H2 | 117.9° | 119.6° |
| C15 | C10 | N9 | 120.6° | 120.5° |
| C10 | C15 | H4 | 120.1° | 120.8° |
| C10 | N9 | C7 | 127.9° | 120.0° |
| C10 | N9 | H8 | 116.0° | 120.0° |
| O8 | C7 | N9 | 123.8° | 120.0° |
| O8 | C7 | C6 | 120.6° | 120.0° |
| N9 | C7 | C6 | 115.6° | 120.0° |
| C7 | N9 | H8 | 116.0° | 120.0° |
| C7 | C6 | C1 | 119.7° | 120.2° |
| C7 | C6 | C5 | 121.4° | 120.1° |
| C1 | C6 | C5 | 118.8° | 119.7° |
| C6 | C1 | C2 | 120.9° | 119.9° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C1 | C2 | C3 | 119.0° | 120.1° |
| C2 | C1 | H1 | 119.6° | 120.0° |
| C1 | C2 | H5 | 120.5° | 119.9° |
| C5 | C4 | C3 | 119.2° | 120.1° |
| C5 | C4 | H6 | 120.4° | 119.9° |
| C4 | C5 | H7 | 119.7° | 120.1° |
| C2 | C3 | C4 | 121.4° | 120.3° |
| C2 | C3 | CL17 | 119.3° | 119.8° |
| C3 | C2 | H5 | 120.5° | 120.0° |
| C4 | C3 | CL17 | 119.3° | 119.9° |
| C3 | C4 | H6 | 120.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL16 | C13 | N12 | C14 | 179.9° | 179.7° |
| CL16 | C13 | N12 | C11 | 179.9° | 180.0° |
| CL16 | C13 | C14 | C15 | 179.9° | 180.0° |
| CL16 | C13 | C14 | H3 | 0.1° | 0.3° |
| N12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | N12 | C11 | C10 | 0.0° | 0.0° |
| C13 | N12 | C11 | H2 | 179.9° | 180.0° |
| N12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 0.0° | 0.3° |
| N12 | C11 | C10 | H2 | 180.0° | 179.9° |
| N12 | C11 | C10 | C15 | 0.0° | 0.4° |
| N12 | C11 | C10 | N9 | 178.5° | 180.0° |
| C13 | C14 | C15 | H3 | 180.0° | 179.7° |
| C13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.0° | 0.3° |
| C14 | C15 | C10 | H4 | 180.0° | 180.0° |
| C14 | C15 | C10 | N9 | 178.6° | 180.0° |
| C11 | C10 | C15 | N9 | 178.6° | 179.7° |
| C11 | C10 | N9 | C7 | 35.1° | 145.1° |
| C11 | C10 | C15 | H4 | 180.0° | 179.7° |
| C11 | C10 | N9 | H8 | 144.9° | 34.9° |
| C15 | C10 | N9 | C7 | 143.4° | 35.3° |
| C15 | C10 | C11 | H2 | 179.9° | 179.7° |
| C10 | C15 | C14 | H3 | 180.0° | 179.7° |
| C15 | C10 | N9 | H8 | 36.6° | 144.8° |
| C10 | N9 | C7 | O8 | 3.5° | 4.7° |
| C10 | N9 | C7 | H8 | 180.0° | 179.9° |
| C10 | N9 | C7 | C6 | 178.2° | 175.3° |
| N9 | C10 | C11 | H2 | 1.5° | 0.1° |
| N9 | C10 | C15 | H4 | 1.4° | 0.0° |
| O8 | C7 | N9 | C6 | 178.3° | 180.0° |
| O8 | C7 | C6 | C1 | 24.4° | 0.0° |
| O8 | C7 | C6 | C5 | 153.4° | 179.4° |
| O8 | C7 | N9 | H8 | 176.5° | 175.4° |
| N9 | C7 | C6 | C1 | 157.3° | 180.0° |
| N9 | C7 | C6 | C5 | 25.0° | 0.6° |
| C7 | C6 | C1 | C5 | 177.8° | 179.4° |
| C7 | C6 | C1 | C2 | 177.5° | 180.0° |
| C7 | C6 | C5 | C4 | 177.5° | 180.0° |
| C7 | C6 | C1 | H1 | 2.4° | 0.3° |
| C7 | C6 | C5 | H7 | 2.5° | 0.3° |
| C6 | C7 | N9 | H8 | 1.8° | 4.7° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.6° |
| C6 | C1 | C2 | C3 | 0.3° | 0.4° |
| C6 | C1 | C2 | H5 | 179.7° | 179.7° |
| C1 | C6 | C5 | H7 | 179.7° | 179.7° |
| C5 | C6 | C1 | C2 | 0.3° | 0.7° |
| C6 | C5 | C4 | H7 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H6 | 179.8° | 179.7° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | CL17 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | CL17 | 179.4° | 180.0° |
| C2 | C3 | C4 | CL17 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H6 | 179.8° | 180.0° |
| C4 | C3 | C2 | H5 | 179.8° | 180.0° |
| C3 | C4 | C5 | H7 | 179.8° | 180.0° |
| CL17 | C3 | C2 | H5 | 0.6° | 0.1° |
| CL17 | C3 | C4 | H6 | 0.6° | 0.0° |
| H1 | C1 | C2 | H5 | 0.2° | 0.1° |
| H3 | C14 | C15 | H4 | 0.0° | 0.3° |
| H6 | C4 | C5 | H7 | 0.2° | 0.0° |
