AOY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O1 | sing | 1.43Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| O1 | C3 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C3 | O2 | doub | 1.22Å | 1.21Å | |
| C3 | C1 | sing | 1.41Å | 1.46Å | |
| C6 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.35Å | 1.37Å | |
| C2 | N1 | sing | 1.37Å | 1.33Å | |
| N1 | C7 | sing | 1.40Å | 1.42Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C5 | 116.1° | 108.7° |
| C4 | O1 | C3 | 120.6° | 117.5° |
| O1 | C4 | H1 | 107.8° | 109.6° |
| O1 | C4 | H2 | 107.8° | 109.6° |
| C4 | C5 | C6 | 110.7° | 108.5° |
| C5 | C4 | H1 | 107.8° | 109.6° |
| C5 | C4 | H2 | 107.8° | 109.6° |
| C4 | C5 | H3 | 109.2° | 109.6° |
| C4 | C5 | H4 | 109.2° | 109.6° |
| O1 | C3 | O2 | 116.8° | 119.0° |
| O1 | C3 | C1 | 118.7° | 122.0° |
| C5 | C6 | C1 | 112.4° | 109.3° |
| C6 | C5 | H3 | 109.2° | 109.6° |
| C6 | C5 | H4 | 109.1° | 109.6° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.7° | 109.5° |
| O2 | C3 | C1 | 124.4° | 119.0° |
| C3 | C1 | C6 | 122.8° | 121.3° |
| C3 | C1 | C2 | 115.3° | 119.4° |
| C6 | C1 | C2 | 121.6° | 119.3° |
| C1 | C6 | H5 | 108.7° | 109.5° |
| C1 | C6 | H6 | 108.7° | 109.5° |
| C1 | C2 | N1 | 125.4° | 120.0° |
| C1 | C2 | H10 | 117.3° | 120.0° |
| C2 | N1 | C7 | 125.8° | 120.0° |
| N1 | C2 | H10 | 117.3° | 120.0° |
| C2 | N1 | H14 | 117.1° | 120.0° |
| N1 | C7 | C8 | 120.4° | 120.0° |
| N1 | C7 | C12 | 120.0° | 120.1° |
| C7 | N1 | H14 | 117.1° | 120.0° |
| C8 | C7 | C12 | 119.6° | 119.9° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C7 | C8 | H7 | 120.0° | 120.1° |
| C7 | C12 | C11 | 119.9° | 119.9° |
| C7 | C12 | H13 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C9 | C8 | H7 | 120.0° | 120.0° |
| C8 | C9 | H11 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.1° |
| C12 | C11 | H12 | 119.8° | 119.9° |
| C11 | C12 | H13 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C9 | C10 | H8 | 120.1° | 119.9° |
| C10 | C9 | H11 | 119.8° | 119.9° |
| C11 | C10 | H8 | 120.1° | 120.0° |
| C10 | C11 | H12 | 119.8° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.8° |
| H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C5 | H1 | 121.0° | 119.7° |
| O1 | C4 | C5 | H2 | 121.0° | 119.8° |
| O1 | C4 | C5 | C6 | 50.4° | 65.1° |
| C4 | O1 | C3 | O2 | 178.8° | 162.3° |
| C4 | O1 | C3 | C1 | 0.3° | 17.7° |
| O1 | C4 | H1 | H2 | 117.0° | 120.4° |
| O1 | C4 | C5 | H3 | 170.5° | 54.6° |
| O1 | C4 | C5 | H4 | 69.8° | 175.2° |
| C5 | C4 | O1 | C3 | 30.3° | 49.5° |
| C4 | C5 | C6 | H3 | 120.2° | 119.7° |
| C4 | C5 | C6 | H4 | 120.2° | 119.7° |
| C4 | C5 | C6 | C1 | 40.6° | 48.0° |
| C5 | C4 | H1 | H2 | 117.0° | 120.4° |
| C4 | C5 | H3 | H4 | 119.5° | 120.5° |
| C4 | C5 | C6 | H5 | 79.9° | 168.1° |
| C4 | C5 | C6 | H6 | 161.0° | 71.9° |
| O1 | C3 | O2 | C1 | 179.1° | 180.0° |
| O1 | C3 | C1 | C6 | 7.8° | 1.0° |
| O1 | C3 | C1 | C2 | 165.7° | 179.0° |
| C3 | O1 | C4 | H1 | 90.7° | 70.2° |
| C3 | O1 | C4 | H2 | 151.2° | 169.3° |
| C5 | C6 | C1 | C3 | 14.0° | 17.9° |
| C5 | C6 | C1 | H5 | 120.5° | 120.0° |
| C5 | C6 | C1 | H6 | 120.4° | 119.9° |
| C5 | C6 | C1 | C2 | 172.9° | 162.1° |
| C6 | C5 | C4 | H1 | 70.6° | 54.7° |
| C6 | C5 | C4 | H2 | 171.3° | 175.2° |
| C6 | C5 | H3 | H4 | 119.4° | 120.5° |
| C5 | C6 | H5 | H6 | 118.7° | 120.0° |
| O2 | C3 | C1 | C6 | 173.1° | 179.0° |
| O2 | C3 | C1 | C2 | 13.4° | 1.1° |
| C3 | C1 | C6 | C2 | 173.1° | 180.0° |
| C3 | C1 | C2 | N1 | 166.6° | 180.0° |
| C3 | C1 | C6 | H5 | 106.5° | 137.9° |
| C3 | C1 | C6 | H6 | 134.4° | 102.1° |
| C3 | C1 | C2 | H10 | 13.4° | 0.0° |
| C6 | C1 | C2 | N1 | 7.0° | 0.0° |
| C1 | C6 | C5 | H3 | 160.8° | 71.6° |
| C1 | C6 | C5 | H4 | 79.6° | 167.8° |
| C1 | C6 | H5 | H6 | 118.6° | 120.1° |
| C6 | C1 | C2 | H10 | 173.0° | 180.0° |
| C1 | C2 | N1 | H10 | 180.0° | 180.0° |
| C1 | C2 | N1 | C7 | 165.7° | 180.0° |
| C2 | C1 | C6 | H5 | 66.6° | 42.1° |
| C2 | C1 | C6 | H6 | 52.5° | 78.0° |
| C1 | C2 | N1 | H14 | 14.3° | 0.2° |
| C2 | N1 | C7 | H14 | 180.0° | 179.8° |
| C2 | N1 | C7 | C8 | 2.0° | 179.7° |
| C2 | N1 | C7 | C12 | 178.8° | 0.1° |
| N1 | C7 | C8 | C12 | 179.2° | 179.7° |
| N1 | C7 | C8 | C9 | 179.6° | 179.9° |
| N1 | C7 | C12 | C11 | 179.4° | 179.9° |
| N1 | C7 | C8 | H7 | 0.4° | 0.1° |
| C7 | N1 | C2 | H10 | 14.3° | 0.0° |
| N1 | C7 | C12 | H13 | 0.6° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.2° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H11 | 179.8° | 180.0° |
| C8 | C7 | C12 | H13 | 179.8° | 179.7° |
| C8 | C7 | N1 | H14 | 178.0° | 0.1° |
| C12 | C7 | C8 | C9 | 0.4° | 0.2° |
| C7 | C12 | C11 | H13 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C7 | C8 | H7 | 179.6° | 179.7° |
| C7 | C12 | C11 | H12 | 179.3° | 179.9° |
| C12 | C7 | N1 | H14 | 1.2° | 179.8° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.1° | 0.3° |
| C8 | C9 | C10 | H8 | 178.8° | 179.9° |
| C12 | C11 | C10 | C9 | 1.4° | 0.3° |
| C12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H8 | 178.6° | 179.9° |
| C9 | C10 | C11 | H8 | 180.0° | 179.8° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C9 | C10 | C11 | H12 | 178.6° | 179.8° |
| C11 | C10 | C9 | H11 | 178.9° | 179.7° |
| C10 | C11 | C12 | H13 | 179.3° | 180.0° |
| H1 | C4 | C5 | H3 | 49.6° | 174.4° |
| H1 | C4 | C5 | H4 | 169.2° | 65.1° |
| H2 | C4 | C5 | H3 | 68.5° | 65.2° |
| H2 | C4 | C5 | H4 | 51.2° | 55.4° |
| H3 | C5 | C6 | H5 | 40.3° | 48.4° |
| H3 | C5 | C6 | H6 | 78.8° | 168.4° |
| H4 | C5 | C6 | H5 | 160.0° | 72.2° |
| H4 | C5 | C6 | H6 | 40.8° | 47.8° |
| H7 | C8 | C9 | H11 | 0.2° | 0.1° |
| H8 | C10 | C9 | H11 | 1.1° | 0.0° |
| H8 | C10 | C11 | H12 | 1.4° | 0.0° |
| H10 | C2 | N1 | H14 | 165.7° | 179.8° |
| H12 | C11 | C12 | H13 | 0.7° | 0.1° |
