65D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | sing | 1.36Å | 1.36Å | |
| O4 | C11 | sing | 1.36Å | 1.35Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C13 | sing | 1.36Å | 1.34Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | O | sing | 1.35Å | 1.32Å | |
| C8 | O1 | doub | 1.22Å | 1.21Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| O | C7 | sing | 1.45Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C1 | C | sing | 1.53Å | 1.55Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | C11 | 122.0° | 119.9° |
| O3 | C12 | C13 | 118.0° | 119.9° |
| C12 | O3 | H1 | 109.5° | 114.0° |
| O4 | C11 | C12 | 120.5° | 120.0° |
| O4 | C11 | C10 | 119.1° | 120.0° |
| C11 | O4 | H6 | 109.5° | 114.0° |
| C11 | C12 | C13 | 119.3° | 120.1° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C12 | C13 | O2 | 118.0° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| O2 | C13 | C14 | 121.7° | 120.0° |
| C13 | O2 | H13 | 109.5° | 113.9° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C11 | C10 | H11 | 120.0° | 120.0° |
| C13 | C14 | C9 | 119.8° | 120.0° |
| C13 | C14 | H12 | 120.1° | 120.0° |
| C10 | C9 | C14 | 119.8° | 119.8° |
| C10 | C9 | C8 | 118.0° | 120.1° |
| C9 | C10 | H11 | 120.0° | 120.0° |
| C14 | C9 | C8 | 122.2° | 120.0° |
| C9 | C14 | H12 | 120.1° | 120.0° |
| C9 | C8 | O | 112.1° | 120.0° |
| C9 | C8 | O1 | 124.6° | 119.9° |
| O | C8 | O1 | 123.1° | 120.0° |
| C8 | O | C7 | 119.7° | 117.0° |
| C5 | C4 | C3 | 114.7° | 109.5° |
| C4 | C5 | C6 | 116.6° | 109.5° |
| C5 | C4 | H2 | 108.2° | 109.5° |
| C5 | C4 | H3 | 108.1° | 109.5° |
| C4 | C5 | H4 | 107.7° | 109.5° |
| C4 | C5 | H5 | 107.6° | 109.4° |
| C4 | C3 | C2 | 115.7° | 109.5° |
| C3 | C4 | H2 | 108.1° | 109.5° |
| C3 | C4 | H3 | 108.1° | 109.4° |
| C4 | C3 | H14 | 107.9° | 109.5° |
| C4 | C3 | H21 | 107.9° | 109.5° |
| O | C7 | C6 | 107.4° | 109.5° |
| O | C7 | H9 | 110.0° | 109.5° |
| O | C7 | H10 | 110.0° | 109.5° |
| C5 | C6 | C7 | 116.9° | 109.5° |
| C6 | C5 | H4 | 107.6° | 109.5° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C5 | C6 | H7 | 107.6° | 109.5° |
| C5 | C6 | H8 | 107.6° | 109.4° |
| C3 | C2 | C1 | 116.1° | 109.5° |
| C2 | C3 | H14 | 107.9° | 109.4° |
| C3 | C2 | H15 | 107.8° | 109.4° |
| C2 | C3 | H21 | 107.9° | 109.4° |
| C3 | C2 | H22 | 107.8° | 109.4° |
| C7 | C6 | H7 | 107.6° | 109.5° |
| C7 | C6 | H8 | 107.6° | 109.5° |
| C6 | C7 | H9 | 110.0° | 109.5° |
| C6 | C7 | H10 | 110.0° | 109.5° |
| C2 | C1 | C | 118.6° | 109.5° |
| C1 | C2 | H15 | 107.8° | 109.5° |
| C2 | C1 | H16 | 107.1° | 109.5° |
| C2 | C1 | H17 | 107.2° | 109.5° |
| C1 | C2 | H22 | 107.8° | 109.5° |
| C | C1 | H16 | 107.1° | 109.4° |
| C | C1 | H17 | 107.1° | 109.4° |
| C1 | C | H18 | 109.5° | 109.4° |
| C1 | C | H19 | 109.5° | 109.4° |
| C1 | C | H20 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H14 | C3 | H21 | 109.4° | 109.4° |
| H15 | C2 | H22 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H18 | C | H19 | 109.4° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | C11 | O4 | 19.1° | 0.0° |
| O3 | C12 | C11 | C13 | 170.1° | 180.0° |
| O3 | C12 | C13 | O2 | 14.9° | 0.1° |
| O3 | C12 | C11 | C10 | 163.5° | 180.0° |
| O3 | C12 | C13 | C14 | 164.1° | 179.7° |
| O4 | C11 | C12 | C10 | 177.4° | 180.0° |
| O4 | C11 | C12 | C13 | 170.8° | 180.0° |
| O4 | C11 | C10 | C9 | 177.0° | 180.0° |
| O4 | C11 | C10 | H11 | 3.0° | 0.0° |
| C11 | C12 | C13 | O2 | 174.7° | 179.9° |
| C11 | C12 | C13 | C14 | 6.3° | 0.2° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C11 | C12 | O3 | H1 | 180.0° | 90.0° |
| C12 | C11 | O4 | H6 | 180.0° | 90.0° |
| C12 | C11 | C10 | H11 | 179.6° | 180.0° |
| C12 | C13 | O2 | C14 | 179.0° | 179.8° |
| C13 | C12 | C11 | C10 | 6.6° | 0.0° |
| C12 | C13 | C14 | C9 | 0.0° | 0.5° |
| C13 | C12 | O3 | H1 | 9.8° | 90.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | O2 | H13 | 180.0° | 90.1° |
| O2 | C13 | C14 | C9 | 179.0° | 179.7° |
| O2 | C13 | C14 | H12 | 1.0° | 0.2° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 5.9° | 0.3° |
| C11 | C10 | C9 | C8 | 172.4° | 180.0° |
| C10 | C11 | O4 | H6 | 2.6° | 90.0° |
| C13 | C14 | C9 | C10 | 6.1° | 0.6° |
| C13 | C14 | C9 | H12 | 180.0° | 179.4° |
| C13 | C14 | C9 | C8 | 172.1° | 179.7° |
| C14 | C13 | O2 | H13 | 1.0° | 89.7° |
| C10 | C9 | C14 | C8 | 178.3° | 179.7° |
| C10 | C9 | C8 | O | 171.6° | 180.0° |
| C10 | C9 | C8 | O1 | 12.7° | 0.0° |
| C10 | C9 | C14 | H12 | 173.9° | 180.0° |
| C14 | C9 | C8 | O | 6.7° | 0.3° |
| C14 | C9 | C8 | O1 | 169.0° | 179.7° |
| C14 | C9 | C10 | H11 | 174.0° | 179.7° |
| C9 | C8 | O | O1 | 175.7° | 180.0° |
| C9 | C8 | O | C7 | 89.5° | 180.0° |
| C8 | C9 | C10 | H11 | 7.6° | 0.0° |
| C8 | C9 | C14 | H12 | 7.8° | 0.3° |
| C8 | O | C7 | C6 | 180.0° | 180.0° |
| C8 | O | C7 | H9 | 60.3° | 60.0° |
| C8 | O | C7 | H10 | 60.3° | 60.0° |
| O1 | C8 | O | C7 | 86.2° | 0.0° |
| C5 | C4 | C3 | H2 | 120.8° | 120.0° |
| C5 | C4 | C3 | H3 | 120.8° | 120.0° |
| C4 | C5 | C6 | H4 | 121.0° | 120.0° |
| C4 | C5 | C6 | H5 | 121.0° | 120.0° |
| C5 | C4 | C3 | C2 | 89.0° | 180.0° |
| C4 | C5 | C6 | C7 | 133.3° | 180.0° |
| C5 | C4 | H2 | H3 | 117.6° | 120.0° |
| C4 | C5 | H4 | H5 | 116.7° | 119.9° |
| C4 | C5 | C6 | H7 | 12.2° | 60.0° |
| C4 | C5 | C6 | H8 | 105.7° | 60.0° |
| C5 | C4 | C3 | H14 | 150.0° | 60.0° |
| C5 | C4 | C3 | H21 | 31.9° | 60.0° |
| C3 | C4 | C5 | C6 | 79.5° | 180.0° |
| C4 | C3 | C2 | H14 | 120.9° | 120.1° |
| C4 | C3 | C2 | H21 | 120.9° | 120.0° |
| C4 | C3 | C2 | C1 | 163.2° | 180.0° |
| C3 | C4 | H2 | H3 | 117.6° | 119.9° |
| C3 | C4 | C5 | H4 | 41.6° | 60.0° |
| C3 | C4 | C5 | H5 | 159.5° | 60.0° |
| C4 | C3 | H14 | H21 | 117.2° | 120.0° |
| C4 | C3 | C2 | H15 | 42.2° | 59.9° |
| C4 | C3 | C2 | H22 | 75.9° | 60.0° |
| O | C7 | C6 | C5 | 39.7° | 180.0° |
| O | C7 | C6 | H9 | 119.7° | 120.0° |
| O | C7 | C6 | H10 | 119.7° | 120.0° |
| O | C7 | C6 | H7 | 81.4° | 60.0° |
| O | C7 | C6 | H8 | 160.7° | 60.0° |
| O | C7 | H9 | H10 | 121.0° | 120.0° |
| C5 | C6 | C7 | H7 | 121.0° | 120.0° |
| C5 | C6 | C7 | H8 | 121.1° | 120.0° |
| C6 | C5 | C4 | H2 | 41.3° | 60.0° |
| C6 | C5 | C4 | H3 | 159.8° | 60.0° |
| C6 | C5 | H4 | H5 | 116.7° | 120.0° |
| C5 | C6 | H7 | H8 | 116.6° | 119.9° |
| C5 | C6 | C7 | H9 | 80.0° | 60.0° |
| C5 | C6 | C7 | H10 | 159.3° | 60.0° |
| C3 | C2 | C1 | H15 | 120.9° | 120.0° |
| C3 | C2 | C1 | H22 | 121.0° | 120.0° |
| C3 | C2 | C1 | C | 150.2° | 180.0° |
| C2 | C3 | C4 | H2 | 31.8° | 60.0° |
| C2 | C3 | C4 | H3 | 150.2° | 60.0° |
| C2 | C3 | H14 | H21 | 117.1° | 119.9° |
| C3 | C2 | H15 | H22 | 117.0° | 119.9° |
| C3 | C2 | C1 | H16 | 28.9° | 60.1° |
| C3 | C2 | C1 | H17 | 88.5° | 60.0° |
| C7 | C6 | C5 | H4 | 105.7° | 60.0° |
| C7 | C6 | C5 | H5 | 12.2° | 60.0° |
| C7 | C6 | H7 | H8 | 116.6° | 120.0° |
| C6 | C7 | H9 | H10 | 121.0° | 120.0° |
| C2 | C1 | C | H16 | 121.3° | 120.0° |
| C2 | C1 | C | H17 | 121.3° | 120.0° |
| C1 | C2 | C3 | H14 | 75.9° | 60.0° |
| C1 | C2 | H15 | H22 | 117.0° | 120.1° |
| C2 | C1 | H16 | H17 | 115.9° | 120.1° |
| C2 | C1 | C | H18 | 180.0° | 60.0° |
| C2 | C1 | C | H19 | 60.0° | 59.9° |
| C2 | C1 | C | H20 | 60.0° | 179.9° |
| C1 | C2 | C3 | H21 | 42.3° | 59.9° |
| C | C1 | C2 | H15 | 88.8° | 60.0° |
| C | C1 | H16 | H17 | 115.8° | 119.9° |
| C1 | C | H18 | H19 | 120.0° | 119.9° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C | C1 | C2 | H22 | 29.3° | 60.0° |
| H2 | C4 | C5 | H4 | 162.4° | 60.1° |
| H2 | C4 | C5 | H5 | 79.7° | 180.0° |
| H2 | C4 | C3 | H14 | 89.2° | 180.0° |
| H2 | C4 | C3 | H21 | 152.7° | 60.0° |
| H3 | C4 | C5 | H4 | 79.2° | 179.9° |
| H3 | C4 | C5 | H5 | 38.7° | 60.0° |
| H3 | C4 | C3 | H14 | 29.3° | 60.0° |
| H3 | C4 | C3 | H21 | 88.9° | 180.0° |
| H4 | C5 | C6 | H7 | 133.3° | 180.0° |
| H4 | C5 | C6 | H8 | 15.4° | 60.1° |
| H5 | C5 | C6 | H7 | 108.8° | 60.0° |
| H5 | C5 | C6 | H8 | 133.3° | 179.9° |
| H7 | C6 | C7 | H9 | 159.0° | 180.0° |
| H7 | C6 | C7 | H10 | 38.3° | 60.0° |
| H8 | C6 | C7 | H9 | 41.1° | 60.0° |
| H8 | C6 | C7 | H10 | 79.6° | 180.0° |
| H14 | C3 | C2 | H15 | 163.1° | 180.0° |
| H14 | C3 | C2 | H22 | 45.1° | 60.1° |
| H15 | C2 | C1 | H16 | 149.9° | 180.0° |
| H15 | C2 | C1 | H17 | 32.5° | 59.9° |
| H15 | C2 | C3 | H21 | 78.7° | 60.1° |
| H16 | C1 | C | H18 | 58.7° | 180.0° |
| H16 | C1 | C | H19 | 178.7° | 60.0° |
| H16 | C1 | C | H20 | 61.3° | 60.0° |
| H16 | C1 | C2 | H22 | 92.0° | 59.9° |
| H17 | C1 | C | H18 | 58.7° | 60.0° |
| H17 | C1 | C | H19 | 61.3° | 180.0° |
| H17 | C1 | C | H20 | 178.7° | 60.0° |
| H17 | C1 | C2 | H22 | 150.6° | 180.0° |
| H18 | C | H19 | H20 | 120.0° | 120.1° |
| H21 | C3 | C2 | H22 | 163.2° | 180.0° |
