AYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C11 | sing | 1.74Å | 1.74Å | |
| C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.40Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.41Å | |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.50Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O1 | doub | 1.22Å | 1.24Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C12 | C13 | C8 | 120.8° | 120.0° |
| C12 | C13 | H5 | 119.6° | 120.0° |
| C13 | C12 | H11 | 120.4° | 120.0° |
| C12 | C11 | CL1 | 119.6° | 119.9° |
| C12 | C11 | C10 | 121.1° | 120.1° |
| C11 | C12 | H11 | 120.3° | 120.0° |
| CL1 | C11 | C10 | 119.2° | 120.0° |
| C13 | C8 | N2 | 122.9° | 120.1° |
| C13 | C8 | C9 | 118.5° | 119.9° |
| C8 | C13 | H5 | 119.6° | 120.0° |
| C11 | C10 | C9 | 119.3° | 120.0° |
| C11 | C10 | H4 | 120.4° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.4° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | H7 | 119.7° | 119.9° |
| C2 | C3 | H8 | 119.6° | 119.9° |
| C2 | C1 | C6 | 119.6° | 120.4° |
| C2 | C1 | H6 | 120.2° | 119.8° |
| C1 | C2 | H7 | 119.7° | 119.8° |
| C3 | C4 | N2 | 121.9° | 120.1° |
| C3 | C4 | C5 | 118.3° | 119.7° |
| C4 | C3 | H8 | 119.6° | 120.0° |
| C1 | C6 | C5 | 121.5° | 119.9° |
| C1 | C6 | H3 | 119.3° | 120.0° |
| C6 | C1 | H6 | 120.2° | 119.8° |
| N2 | C8 | C9 | 118.6° | 120.0° |
| C8 | N2 | C4 | 129.9° | 120.0° |
| C8 | N2 | H9 | 115.0° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C8 | C9 | H10 | 119.6° | 120.0° |
| C9 | C10 | H4 | 120.4° | 120.0° |
| C10 | C9 | H10 | 119.5° | 120.0° |
| N2 | C4 | C5 | 119.8° | 120.2° |
| C4 | N2 | H9 | 115.1° | 120.0° |
| C4 | C5 | C6 | 119.1° | 119.6° |
| C4 | C5 | C7 | 121.1° | 120.2° |
| C6 | C5 | C7 | 119.8° | 120.2° |
| C5 | C6 | H3 | 119.2° | 120.1° |
| C5 | C7 | N1 | 119.4° | 120.0° |
| C5 | C7 | O1 | 119.6° | 119.9° |
| N1 | C7 | O1 | 120.9° | 120.0° |
| C7 | N1 | H1 | 120.0° | 120.0° |
| C7 | N1 | H2 | 120.0° | 120.0° |
| H1 | N1 | H2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | CL1 | 179.5° | 180.0° |
| C12 | C13 | C8 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.9° | 0.3° |
| C12 | C13 | C8 | N2 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.9° | 0.3° |
| C12 | C11 | CL1 | C10 | 178.6° | 179.7° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | C9 | 1.3° | 0.2° |
| C12 | C11 | C10 | H4 | 178.7° | 179.7° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| CL1 | C11 | C10 | C9 | 179.9° | 179.9° |
| CL1 | C11 | C10 | H4 | 0.1° | 0.0° |
| CL1 | C11 | C12 | H11 | 0.5° | 0.0° |
| C13 | C8 | N2 | C9 | 179.1° | 179.7° |
| C13 | C8 | C9 | C10 | 0.5° | 0.3° |
| C13 | C8 | N2 | C4 | 36.5° | 5.6° |
| C13 | C8 | N2 | H9 | 143.5° | 174.4° |
| C13 | C8 | C9 | H10 | 179.5° | 179.8° |
| C8 | C13 | C12 | H11 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.1° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | H10 | 179.4° | 180.0° |
| C10 | C11 | C12 | H11 | 179.1° | 179.7° |
| C3 | C2 | C1 | H7 | 180.0° | 179.5° |
| C2 | C3 | C4 | H8 | 180.0° | 179.4° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C2 | C3 | C4 | N2 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 1.3° | 0.5° |
| C3 | C2 | C1 | H6 | 179.5° | 179.7° |
| C1 | C2 | C3 | C4 | 1.8° | 0.6° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | H3 | 178.8° | 180.0° |
| C1 | C2 | C3 | H8 | 178.3° | 180.0° |
| C3 | C4 | N2 | C8 | 20.4° | 101.9° |
| C3 | C4 | N2 | C5 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | C7 | 177.9° | 179.8° |
| C4 | C3 | C2 | H7 | 178.2° | 180.0° |
| C3 | C4 | N2 | H9 | 159.6° | 78.1° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.2° | 180.0° |
| C6 | C1 | C2 | H7 | 179.5° | 179.8° |
| N2 | C8 | C9 | C10 | 179.7° | 179.9° |
| C8 | N2 | C4 | H9 | 180.0° | 180.0° |
| C8 | N2 | C4 | C5 | 160.8° | 78.4° |
| N2 | C8 | C13 | H5 | 0.0° | 0.1° |
| N2 | C8 | C9 | H10 | 0.3° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C8 | N2 | C4 | 144.4° | 174.1° |
| C8 | C9 | C10 | H4 | 179.4° | 180.0° |
| C9 | C8 | C13 | H5 | 179.1° | 179.7° |
| C9 | C8 | N2 | H9 | 35.6° | 5.8° |
| N2 | C4 | C5 | C6 | 178.5° | 180.0° |
| N2 | C4 | C5 | C7 | 0.9° | 0.1° |
| N2 | C4 | C3 | H8 | 0.1° | 0.3° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C4 | C5 | C7 | N1 | 144.3° | 175.9° |
| C4 | C5 | C7 | O1 | 35.9° | 4.0° |
| C4 | C5 | C6 | H3 | 178.4° | 180.0° |
| C5 | C4 | C3 | H8 | 178.7° | 180.0° |
| C5 | C4 | N2 | H9 | 19.2° | 101.6° |
| C6 | C5 | C7 | N1 | 38.1° | 4.1° |
| C6 | C5 | C7 | O1 | 141.7° | 176.0° |
| C5 | C6 | C1 | H6 | 178.8° | 180.0° |
| C5 | C7 | N1 | O1 | 179.8° | 179.9° |
| C5 | C7 | N1 | H1 | 179.8° | 0.1° |
| C5 | C7 | N1 | H2 | 0.2° | 179.8° |
| C7 | C5 | C6 | H3 | 0.8° | 0.0° |
| C7 | N1 | H1 | H2 | 180.0° | 179.8° |
| O1 | C7 | N1 | H1 | 0.0° | 180.0° |
| O1 | C7 | N1 | H2 | 180.0° | 0.2° |
| H3 | C6 | C1 | H6 | 1.1° | 0.0° |
| H4 | C10 | C9 | H10 | 0.5° | 0.2° |
| H5 | C13 | C12 | H11 | 0.2° | 0.1° |
| H6 | C1 | C2 | H7 | 0.6° | 0.3° |
| H7 | C2 | C3 | H8 | 1.8° | 0.6° |
