E2Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | sing | 1.43Å | 1.35Å | |
| C9 | C12 | sing | 1.47Å | 1.52Å | |
| C9 | C5 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.53Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.30Å | Aromatic |
| C12 | N1 | trip | 1.14Å | 1.15Å | |
| C5 | C4 | sing | 1.38Å | 1.33Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.49Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.52Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.34Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.49Å | |
| C3 | C8 | sing | 1.51Å | 1.46Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C11 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | O2 | sing | 1.43Å | 1.31Å | |
| C7 | O2 | sing | 1.43Å | 1.35Å | |
| C7 | C10 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | C12 | 107.9° | 109.5° |
| O3 | C9 | C5 | 117.0° | 109.5° |
| O3 | C9 | H12 | 106.9° | 109.5° |
| C9 | O3 | H13 | 109.5° | 114.0° |
| C12 | C9 | C5 | 113.5° | 109.5° |
| C9 | C12 | N1 | 175.7° | 180.0° |
| C12 | C9 | H12 | 105.0° | 109.4° |
| C9 | C5 | C6 | 122.3° | 120.0° |
| C9 | C5 | C4 | 115.4° | 120.0° |
| C5 | C9 | H12 | 105.5° | 109.5° |
| C5 | C6 | C1 | 117.8° | 120.1° |
| C6 | C5 | C4 | 121.4° | 120.1° |
| C5 | C6 | H2 | 121.1° | 120.0° |
| C6 | C1 | C2 | 121.8° | 120.0° |
| C1 | C6 | H2 | 121.1° | 120.0° |
| C6 | C1 | H8 | 119.1° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.1° |
| C5 | C4 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | 121.6° | 119.9° |
| C1 | C2 | O1 | 120.6° | 119.6° |
| C2 | C1 | H8 | 119.1° | 120.0° |
| C4 | C3 | C2 | 117.5° | 119.9° |
| C4 | C3 | C8 | 123.6° | 119.7° |
| C3 | C4 | H1 | 120.2° | 119.9° |
| C3 | C2 | O1 | 117.7° | 120.5° |
| C2 | C3 | C8 | 118.9° | 120.4° |
| C2 | O1 | C7 | 113.5° | 116.8° |
| C3 | C8 | O2 | 125.2° | 109.3° |
| C3 | C8 | H3 | 105.4° | 109.8° |
| C3 | C8 | H4 | 105.4° | 109.3° |
| O1 | C7 | C11 | 98.8° | 109.8° |
| O1 | C7 | O2 | 127.7° | 108.6° |
| O1 | C7 | C10 | 113.7° | 109.5° |
| C11 | C7 | O2 | 103.4° | 109.6° |
| C11 | C7 | C10 | 106.5° | 109.6° |
| C7 | C11 | H9 | 109.5° | 109.4° |
| C7 | C11 | H10 | 109.5° | 109.5° |
| C7 | C11 | H11 | 109.5° | 109.5° |
| C8 | O2 | C7 | 113.1° | 112.9° |
| O2 | C8 | H3 | 105.4° | 109.5° |
| O2 | C8 | H4 | 105.4° | 109.5° |
| O2 | C7 | C10 | 104.3° | 109.6° |
| C7 | C10 | H5 | 109.5° | 109.5° |
| C7 | C10 | H6 | 109.5° | 109.4° |
| C7 | C10 | H7 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H9 | C11 | H11 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | C12 | C5 | 131.4° | 120.0° |
| O3 | C9 | C12 | H12 | 113.8° | 120.0° |
| O3 | C9 | C5 | H12 | 118.7° | 120.1° |
| O3 | C9 | C5 | C6 | 45.5° | 35.0° |
| O3 | C9 | C12 | N1 | 53.1° | 81.1° |
| O3 | C9 | C5 | C4 | 145.0° | 145.0° |
| C12 | C9 | C5 | H12 | 114.5° | 119.9° |
| C12 | C9 | C5 | C6 | 81.3° | 85.0° |
| C12 | C9 | C5 | C4 | 88.2° | 95.0° |
| C12 | C9 | O3 | H13 | 180.0° | 60.0° |
| C9 | C5 | C6 | C4 | 168.8° | 180.0° |
| C9 | C5 | C6 | C1 | 174.4° | 180.0° |
| C5 | C9 | C12 | N1 | 175.5° | 38.9° |
| C9 | C5 | C4 | C3 | 174.2° | 180.0° |
| C9 | C5 | C4 | H1 | 5.8° | 0.2° |
| C9 | C5 | C6 | H2 | 5.6° | 0.0° |
| C5 | C9 | O3 | H13 | 50.5° | 60.0° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 3.3° | 0.0° |
| C6 | C5 | C4 | C3 | 4.7° | 0.0° |
| C6 | C5 | C4 | H1 | 175.4° | 179.7° |
| C5 | C6 | C1 | H8 | 176.7° | 179.9° |
| C6 | C5 | C9 | H12 | 164.3° | 155.1° |
| C1 | C6 | C5 | C4 | 5.5° | 0.1° |
| C6 | C1 | C2 | H8 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C6 | C1 | C2 | O1 | 177.4° | 179.7° |
| N1 | C12 | C9 | H12 | 60.8° | 158.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 1.8° | 0.1° |
| C5 | C4 | C3 | C8 | 177.6° | 179.4° |
| C4 | C5 | C6 | H2 | 174.5° | 180.0° |
| C4 | C5 | C9 | H12 | 26.3° | 24.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | O1 | 178.2° | 179.8° |
| C1 | C2 | C3 | C8 | 179.8° | 179.4° |
| C1 | C2 | O1 | C7 | 166.8° | 163.4° |
| C2 | C1 | C6 | H2 | 176.7° | 179.9° |
| C4 | C3 | C2 | C8 | 179.5° | 179.5° |
| C4 | C3 | C2 | O1 | 178.5° | 179.6° |
| C4 | C3 | C8 | O2 | 163.0° | 163.9° |
| C4 | C3 | C8 | H3 | 40.9° | 76.0° |
| C4 | C3 | C8 | H4 | 74.9° | 44.1° |
| C3 | C2 | O1 | C7 | 15.0° | 16.8° |
| C2 | C3 | C8 | O2 | 16.5° | 16.6° |
| C2 | C3 | C4 | H1 | 178.2° | 179.8° |
| C2 | C3 | C8 | H3 | 138.6° | 103.5° |
| C2 | C3 | C8 | H4 | 105.7° | 136.4° |
| C3 | C2 | C1 | H8 | 179.3° | 180.0° |
| O1 | C2 | C3 | C8 | 2.0° | 0.8° |
| C2 | O1 | C7 | C11 | 100.4° | 72.4° |
| C2 | O1 | C7 | O2 | 14.3° | 47.5° |
| C2 | O1 | C7 | C10 | 147.2° | 167.2° |
| O1 | C2 | C1 | H8 | 2.6° | 0.3° |
| C3 | C8 | O2 | H3 | 122.1° | 120.3° |
| C3 | C8 | O2 | H4 | 122.1° | 119.7° |
| C3 | C8 | O2 | C7 | 17.9° | 48.9° |
| C8 | C3 | C4 | H1 | 2.4° | 0.3° |
| C3 | C8 | H3 | H4 | 112.9° | 120.0° |
| O1 | C7 | C11 | O2 | 132.3° | 119.3° |
| O1 | C7 | C11 | C10 | 118.0° | 120.4° |
| O1 | C7 | O2 | C8 | 1.7° | 65.5° |
| O1 | C7 | O2 | C10 | 136.2° | 119.6° |
| O1 | C7 | C10 | H5 | 180.0° | 59.0° |
| O1 | C7 | C10 | H6 | 60.0° | 60.9° |
| O1 | C7 | C10 | H7 | 60.0° | 179.1° |
| O1 | C7 | C11 | H9 | 180.0° | 179.3° |
| O1 | C7 | C11 | H10 | 60.0° | 60.7° |
| O1 | C7 | C11 | H11 | 60.0° | 59.3° |
| C11 | C7 | O2 | C8 | 114.3° | 54.5° |
| C11 | C7 | O2 | C10 | 111.3° | 120.4° |
| C11 | C7 | C10 | H5 | 72.3° | 179.6° |
| C11 | C7 | C10 | H6 | 167.7° | 59.7° |
| C11 | C7 | C10 | H7 | 47.7° | 60.3° |
| C7 | C11 | H9 | H10 | 120.0° | 120.0° |
| C7 | C11 | H9 | H11 | 120.0° | 120.0° |
| C7 | C11 | H10 | H11 | 120.0° | 120.1° |
| C8 | O2 | C7 | C10 | 134.5° | 174.8° |
| O2 | C8 | H3 | H4 | 113.0° | 120.1° |
| C7 | O2 | C8 | H3 | 140.0° | 71.4° |
| C7 | O2 | C8 | H4 | 104.3° | 168.6° |
| O2 | C7 | C10 | H5 | 36.7° | 60.1° |
| O2 | C7 | C10 | H6 | 83.3° | 180.0° |
| O2 | C7 | C10 | H7 | 156.7° | 60.0° |
| O2 | C7 | C11 | H9 | 47.7° | 60.0° |
| O2 | C7 | C11 | H10 | 167.7° | 180.0° |
| O2 | C7 | C11 | H11 | 72.3° | 60.0° |
| C7 | C10 | H5 | H6 | 120.0° | 119.9° |
| C7 | C10 | H5 | H7 | 120.0° | 120.1° |
| C7 | C10 | H6 | H7 | 120.0° | 120.0° |
| C10 | C7 | C11 | H9 | 62.0° | 60.3° |
| C10 | C7 | C11 | H10 | 58.0° | 59.6° |
| C10 | C7 | C11 | H11 | 178.0° | 179.7° |
| H2 | C6 | C1 | H8 | 3.3° | 0.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | C9 | O3 | H13 | 67.5° | 179.9° |
