Y1G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | doub | 1.21Å | 1.31Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | O1 | sing | 1.34Å | 1.22Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C13 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.47Å | |
| C4 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.44Å | Aromatic |
| C7 | O2 | sing | 1.35Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| O2 | C14 | sing | 1.35Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | BR | sing | 1.89Å | 1.90Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | C5 | 113.0° | 120.0° |
| O | C6 | O1 | 123.9° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | C10 | 119.8° | 120.3° |
| C12 | C11 | H6 | 120.1° | 119.8° |
| C11 | C12 | H7 | 119.8° | 119.9° |
| C12 | C13 | C8 | 120.5° | 119.9° |
| C13 | C12 | H7 | 119.8° | 119.9° |
| C12 | C13 | H8 | 119.8° | 120.1° |
| C11 | C10 | C9 | 120.3° | 120.2° |
| C11 | C10 | H5 | 119.9° | 119.9° |
| C10 | C11 | H6 | 120.1° | 119.9° |
| C5 | C6 | O1 | 123.2° | 120.0° |
| C6 | C5 | C4 | 114.0° | 109.5° |
| C6 | C5 | H3 | 108.3° | 109.5° |
| C6 | C5 | H4 | 108.3° | 109.5° |
| C6 | O1 | H11 | 109.5° | 116.9° |
| C5 | C4 | C7 | 128.5° | 127.0° |
| C5 | C4 | C3 | 125.0° | 127.0° |
| C4 | C5 | H3 | 108.3° | 109.5° |
| C4 | C5 | H4 | 108.3° | 109.5° |
| C13 | C8 | C9 | 118.7° | 119.7° |
| C13 | C8 | C7 | 120.6° | 120.2° |
| C8 | C13 | H8 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.4° | 119.8° |
| C9 | C10 | H5 | 119.8° | 119.9° |
| C10 | C9 | H10 | 119.8° | 120.1° |
| C9 | C8 | C7 | 120.7° | 120.1° |
| C8 | C9 | H10 | 119.8° | 120.1° |
| C8 | C7 | C4 | 134.8° | 125.0° |
| C8 | C7 | O2 | 114.5° | 125.1° |
| C7 | C4 | C3 | 106.5° | 106.1° |
| C4 | C7 | O2 | 110.6° | 109.9° |
| C4 | C3 | C2 | 135.5° | 134.2° |
| C4 | C3 | C14 | 106.2° | 105.7° |
| C7 | O2 | C14 | 106.4° | 110.8° |
| C2 | C3 | C14 | 118.3° | 120.1° |
| C3 | C2 | C1 | 119.9° | 119.7° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C3 | C14 | O2 | 110.3° | 107.5° |
| C3 | C14 | C15 | 123.5° | 119.2° |
| C2 | C1 | C | 119.4° | 120.4° |
| C2 | C1 | H1 | 120.3° | 119.8° |
| C1 | C2 | H2 | 120.0° | 120.2° |
| O2 | C14 | C15 | 126.2° | 133.2° |
| C14 | C15 | C | 116.7° | 119.8° |
| C14 | C15 | H9 | 121.7° | 120.1° |
| C1 | C | C15 | 122.2° | 120.7° |
| C1 | C | BR | 119.0° | 119.7° |
| C | C1 | H1 | 120.3° | 119.8° |
| C15 | C | BR | 118.8° | 119.6° |
| C | C15 | H9 | 121.6° | 120.1° |
| H3 | C5 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | C5 | O1 | 179.8° | 179.9° |
| O | C6 | C5 | C4 | 167.6° | 0.0° |
| O | C6 | C5 | H3 | 71.7° | 120.0° |
| O | C6 | C5 | H4 | 46.9° | 120.1° |
| O | C6 | O1 | H11 | 0.0° | 0.1° |
| C11 | C12 | C13 | H7 | 180.0° | 179.2° |
| C12 | C11 | C10 | H6 | 180.0° | 179.4° |
| C11 | C12 | C13 | C8 | 0.4° | 0.6° |
| C12 | C11 | C10 | C9 | 0.5° | 0.6° |
| C12 | C11 | C10 | H5 | 179.5° | 179.5° |
| C11 | C12 | C13 | H8 | 179.6° | 179.4° |
| C13 | C12 | C11 | C10 | 0.1° | 0.9° |
| C12 | C13 | C8 | H8 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.5° | 0.0° |
| C12 | C13 | C8 | C7 | 177.7° | 179.7° |
| C13 | C12 | C11 | H6 | 179.9° | 179.7° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C11 | C12 | H7 | 179.9° | 180.0° |
| C11 | C10 | C9 | H10 | 179.7° | 180.0° |
| C6 | C5 | C4 | H3 | 120.7° | 120.0° |
| C6 | C5 | C4 | H4 | 120.7° | 120.0° |
| C6 | C5 | C4 | C7 | 103.5° | 85.1° |
| C6 | C5 | C4 | C3 | 79.2° | 94.9° |
| C6 | C5 | H3 | H4 | 117.9° | 120.0° |
| C5 | C6 | O1 | H11 | 179.7° | 180.0° |
| O1 | C6 | C5 | C4 | 12.2° | 179.9° |
| O1 | C6 | C5 | H3 | 108.5° | 59.9° |
| O1 | C6 | C5 | H4 | 132.9° | 60.0° |
| C5 | C4 | C7 | C8 | 5.2° | 0.0° |
| C5 | C4 | C7 | C3 | 177.7° | 180.0° |
| C5 | C4 | C7 | O2 | 176.7° | 180.0° |
| C5 | C4 | C3 | C2 | 3.4° | 0.0° |
| C5 | C4 | C3 | C14 | 176.8° | 180.0° |
| C4 | C5 | H3 | H4 | 117.9° | 120.0° |
| C13 | C8 | C9 | C10 | 0.2° | 0.3° |
| C13 | C8 | C9 | C7 | 178.2° | 179.7° |
| C13 | C8 | C7 | C4 | 38.2° | 49.0° |
| C13 | C8 | C7 | O2 | 139.9° | 131.0° |
| C8 | C13 | C12 | H7 | 179.6° | 179.7° |
| C13 | C8 | C9 | H10 | 179.8° | 179.7° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.0° | 180.0° |
| C9 | C10 | C11 | H6 | 179.5° | 180.0° |
| C9 | C8 | C7 | C4 | 143.7° | 131.3° |
| C9 | C8 | C7 | O2 | 38.3° | 48.7° |
| C8 | C9 | C10 | H5 | 179.7° | 180.0° |
| C9 | C8 | C13 | H8 | 179.4° | 180.0° |
| C8 | C7 | C4 | O2 | 178.1° | 180.0° |
| C8 | C7 | C4 | C3 | 177.1° | 180.0° |
| C8 | C7 | O2 | C14 | 177.9° | 180.0° |
| C7 | C8 | C13 | H8 | 2.3° | 0.3° |
| C7 | C8 | C9 | H10 | 2.0° | 0.0° |
| C7 | C4 | C3 | C2 | 178.8° | 180.0° |
| C7 | C4 | C3 | C14 | 1.0° | 0.0° |
| C4 | C7 | O2 | C14 | 0.6° | 0.0° |
| C7 | C4 | C5 | H3 | 135.8° | 154.9° |
| C7 | C4 | C5 | H4 | 17.2° | 34.9° |
| C3 | C4 | C7 | O2 | 1.0° | 0.0° |
| C4 | C3 | C2 | C14 | 179.8° | 179.9° |
| C4 | C3 | C2 | C1 | 179.6° | 180.0° |
| C4 | C3 | C14 | O2 | 0.7° | 0.0° |
| C4 | C3 | C14 | C15 | 179.1° | 179.7° |
| C4 | C3 | C2 | H2 | 0.4° | 0.0° |
| C3 | C4 | C5 | H3 | 41.5° | 25.1° |
| C3 | C4 | C5 | H4 | 160.1° | 145.1° |
| C7 | O2 | C14 | C3 | 0.1° | 0.0° |
| C7 | O2 | C14 | C15 | 179.7° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C14 | O2 | 179.1° | 180.0° |
| C2 | C3 | C14 | C15 | 1.0° | 0.3° |
| C3 | C2 | C1 | C | 0.5° | 0.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C14 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | C14 | O2 | C15 | 179.8° | 179.6° |
| C3 | C14 | C15 | C | 0.3° | 0.6° |
| C14 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C14 | C15 | H9 | 179.7° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C15 | 1.3° | 0.2° |
| C2 | C1 | C | BR | 176.7° | 179.7° |
| O2 | C14 | C15 | C | 179.9° | 179.9° |
| O2 | C14 | C15 | H9 | 0.1° | 0.4° |
| C14 | C15 | C | C1 | 0.9° | 0.5° |
| C14 | C15 | C | H9 | 180.0° | 179.5° |
| C14 | C15 | C | BR | 177.1° | 179.4° |
| C1 | C | C15 | BR | 178.0° | 179.9° |
| C | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C | C15 | H9 | 179.1° | 180.0° |
| C15 | C | C1 | H1 | 178.7° | 180.0° |
| BR | C | C1 | H1 | 3.3° | 0.0° |
| BR | C | C15 | H9 | 2.8° | 0.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.3° |
| H5 | C10 | C11 | H6 | 0.5° | 0.1° |
| H5 | C10 | C9 | H10 | 0.3° | 0.0° |
| H6 | C11 | C12 | H7 | 0.1° | 0.6° |
| H7 | C12 | C13 | H8 | 0.4° | 0.3° |
