AY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| C13 | O1 | sing | 1.35Å | 1.31Å | |
| C14 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C1 | doub | 1.36Å | 1.34Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C1 | C2 | sing | 1.48Å | 1.45Å | |
| C | N | sing | 1.34Å | 1.35Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.39Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | C12 | 120.6° | 120.0° |
| O2 | C13 | O1 | 124.0° | 120.0° |
| C12 | C13 | O1 | 115.4° | 120.0° |
| C13 | C12 | C14 | 119.8° | 120.0° |
| C13 | C12 | C11 | 121.6° | 119.9° |
| C13 | O1 | H5 | 109.5° | 117.0° |
| C15 | C14 | C12 | 120.8° | 120.1° |
| C14 | C15 | C9 | 121.1° | 119.9° |
| C14 | C15 | H1 | 119.4° | 120.1° |
| C15 | C14 | H2 | 119.6° | 120.0° |
| C14 | C12 | C11 | 118.6° | 120.1° |
| C12 | C14 | H2 | 119.6° | 120.0° |
| C15 | C9 | C8 | 118.5° | 120.0° |
| C15 | C9 | C10 | 117.8° | 119.9° |
| C9 | C15 | H1 | 119.4° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C12 | C11 | H3 | 119.8° | 120.0° |
| C8 | C9 | C10 | 123.7° | 120.0° |
| C9 | C8 | C1 | 128.7° | 120.0° |
| C9 | C8 | H6 | 115.7° | 120.0° |
| C9 | C10 | C11 | 121.2° | 120.0° |
| C9 | C10 | H4 | 119.4° | 120.0° |
| C10 | C11 | H3 | 119.7° | 120.0° |
| C11 | C10 | H4 | 119.4° | 120.0° |
| C8 | C1 | C | 121.2° | 127.5° |
| C8 | C1 | C2 | 133.4° | 127.5° |
| C1 | C8 | H6 | 115.6° | 120.0° |
| O | C | C1 | 127.0° | 126.0° |
| O | C | N | 126.3° | 126.1° |
| C | C1 | C2 | 105.4° | 105.0° |
| C1 | C | N | 106.8° | 107.9° |
| C1 | C2 | C7 | 134.4° | 133.2° |
| C1 | C2 | C3 | 107.1° | 106.4° |
| C | N | C3 | 111.6° | 111.4° |
| C | N | H8 | 124.2° | 124.2° |
| C7 | C2 | C3 | 118.6° | 120.3° |
| C2 | C7 | C6 | 119.7° | 119.7° |
| C2 | C7 | H7 | 120.2° | 120.1° |
| C2 | C3 | N | 109.2° | 109.3° |
| C2 | C3 | C4 | 121.8° | 119.1° |
| C7 | C6 | C5 | 120.8° | 120.1° |
| C6 | C7 | H7 | 120.1° | 120.1° |
| C7 | C6 | H9 | 119.6° | 120.0° |
| N | C3 | C4 | 129.1° | 131.6° |
| C3 | N | H8 | 124.2° | 124.3° |
| C3 | C4 | C5 | 118.4° | 120.1° |
| C3 | C4 | H11 | 120.8° | 119.9° |
| C6 | C5 | C4 | 120.7° | 120.6° |
| C5 | C6 | H9 | 119.6° | 120.0° |
| C6 | C5 | H10 | 119.7° | 119.7° |
| C4 | C5 | H10 | 119.6° | 119.7° |
| C5 | C4 | H11 | 120.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | C12 | O1 | 179.8° | 180.0° |
| O2 | C13 | C12 | C14 | 1.7° | 0.0° |
| O2 | C13 | C12 | C11 | 179.4° | 180.0° |
| O2 | C13 | O1 | H5 | 0.0° | 0.0° |
| C13 | C12 | C14 | C15 | 178.1° | 180.0° |
| C13 | C12 | C14 | C11 | 179.0° | 179.9° |
| C13 | C12 | C11 | C10 | 178.7° | 180.0° |
| C13 | C12 | C14 | H2 | 1.9° | 0.1° |
| C13 | C12 | C11 | H3 | 1.3° | 0.0° |
| C12 | C13 | O1 | H5 | 179.7° | 180.0° |
| O1 | C13 | C12 | C14 | 178.1° | 180.0° |
| O1 | C13 | C12 | C11 | 0.8° | 0.0° |
| C15 | C14 | C12 | H2 | 180.0° | 179.9° |
| C14 | C15 | C9 | H1 | 180.0° | 179.7° |
| C15 | C14 | C12 | C11 | 0.8° | 0.1° |
| C14 | C15 | C9 | C8 | 178.3° | 179.7° |
| C14 | C15 | C9 | C10 | 0.4° | 0.0° |
| C12 | C14 | C15 | C9 | 0.5° | 0.1° |
| C14 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C14 | C15 | H1 | 179.5° | 179.8° |
| C14 | C12 | C11 | H3 | 179.8° | 179.9° |
| C15 | C9 | C8 | C10 | 178.5° | 179.7° |
| C15 | C9 | C10 | C11 | 1.0° | 0.1° |
| C15 | C9 | C8 | C1 | 129.2° | 136.3° |
| C9 | C15 | C14 | H2 | 179.5° | 179.9° |
| C15 | C9 | C10 | H4 | 179.0° | 180.0° |
| C15 | C9 | C8 | H6 | 50.9° | 43.7° |
| C12 | C11 | C10 | C9 | 0.7° | 0.1° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C11 | C12 | C14 | H2 | 179.2° | 180.0° |
| C12 | C11 | C10 | H4 | 179.3° | 179.9° |
| C8 | C9 | C10 | C11 | 177.6° | 179.8° |
| C9 | C8 | C1 | H6 | 180.0° | 180.0° |
| C9 | C8 | C1 | C | 178.9° | 169.7° |
| C9 | C8 | C1 | C2 | 0.1° | 10.7° |
| C8 | C9 | C15 | H1 | 1.7° | 0.0° |
| C8 | C9 | C10 | H4 | 2.4° | 0.4° |
| C9 | C10 | C11 | H4 | 180.0° | 179.8° |
| C10 | C9 | C8 | C1 | 49.4° | 44.0° |
| C10 | C9 | C15 | H1 | 179.6° | 179.6° |
| C9 | C10 | C11 | H3 | 179.3° | 179.9° |
| C10 | C9 | C8 | H6 | 130.6° | 136.0° |
| C8 | C1 | C | O | 1.8° | 0.1° |
| C8 | C1 | C | C2 | 179.2° | 179.7° |
| C8 | C1 | C | N | 178.9° | 180.0° |
| C8 | C1 | C2 | C7 | 1.9° | 0.1° |
| C8 | C1 | C2 | C3 | 178.7° | 180.0° |
| O | C | C1 | N | 179.3° | 179.9° |
| O | C | C1 | C2 | 179.0° | 179.7° |
| O | C | N | C3 | 179.2° | 179.8° |
| O | C | N | H8 | 0.8° | 0.1° |
| C | C1 | C2 | C7 | 179.0° | 179.8° |
| C | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C | N | C3 | 0.1° | 0.3° |
| C | C1 | C8 | H6 | 1.1° | 10.3° |
| C1 | C | N | H8 | 179.9° | 180.0° |
| C2 | C1 | C | N | 0.3° | 0.4° |
| C1 | C2 | C7 | C3 | 179.3° | 179.9° |
| C1 | C2 | C7 | C6 | 179.4° | 179.9° |
| C1 | C2 | C3 | N | 0.3° | 0.2° |
| C1 | C2 | C3 | C4 | 179.6° | 179.9° |
| C2 | C1 | C8 | H6 | 180.0° | 169.2° |
| C1 | C2 | C7 | H7 | 0.7° | 0.2° |
| C | N | C3 | C2 | 0.1° | 0.0° |
| C | N | C3 | H8 | 180.0° | 179.7° |
| C | N | C3 | C4 | 179.4° | 179.8° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C2 | C3 | N | 179.2° | 179.9° |
| C7 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | H9 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.0° |
| C2 | C3 | N | C4 | 179.3° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | H7 | 180.0° | 180.0° |
| C2 | C3 | N | H8 | 179.9° | 179.8° |
| C2 | C3 | C4 | H11 | 179.9° | 179.9° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H10 | 179.8° | 180.0° |
| N | C3 | C4 | C5 | 179.1° | 179.8° |
| N | C3 | C4 | H11 | 0.9° | 0.1° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H11 | 180.0° | 179.9° |
| C4 | C3 | N | H8 | 0.6° | 0.1° |
| C3 | C4 | C5 | H10 | 179.9° | 180.0° |
| C6 | C5 | C4 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C4 | H11 | 179.9° | 179.9° |
| C4 | C5 | C6 | H9 | 179.8° | 180.0° |
| H1 | C15 | C14 | H2 | 0.5° | 0.4° |
| H3 | C11 | C10 | H4 | 0.7° | 0.1° |
| H7 | C7 | C6 | H9 | 0.2° | 0.0° |
| H9 | C6 | C5 | H10 | 0.2° | 0.0° |
| H10 | C5 | C4 | H11 | 0.1° | 0.1° |
