A1ESS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.22Å | 1.26Å | |
| C16 | C5 | sing | 1.51Å | 1.51Å | |
| C9 | O2 | sing | 1.35Å | 1.27Å | |
| C9 | C8 | sing | 1.40Å | 1.33Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C10 | doub | 1.31Å | 1.31Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.31Å | 1.30Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C15 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | O2 | 123.7° | 119.9° |
| O1 | C9 | C8 | 112.9° | 120.1° |
| C16 | C5 | C6 | 119.5° | 120.0° |
| C16 | C5 | C4 | 121.4° | 120.0° |
| C5 | C16 | H15 | 109.5° | 109.5° |
| C5 | C16 | H16 | 109.5° | 109.4° |
| C5 | C16 | H17 | 109.4° | 109.5° |
| O2 | C9 | C8 | 123.2° | 120.0° |
| C9 | O2 | H20 | 109.5° | 114.0° |
| C9 | C8 | C7 | 121.4° | 120.0° |
| C9 | C8 | C10 | 121.1° | 120.0° |
| C6 | C5 | C4 | 119.0° | 120.0° |
| C5 | C6 | C1 | 121.5° | 120.0° |
| C5 | C6 | H1 | 119.3° | 120.0° |
| C5 | C4 | C7 | 120.9° | 120.0° |
| C5 | C4 | C3 | 118.7° | 120.0° |
| C6 | C1 | C2 | 119.7° | 120.0° |
| C1 | C6 | H1 | 119.3° | 120.0° |
| C6 | C1 | H10 | 120.2° | 120.0° |
| C7 | C4 | C3 | 120.4° | 120.0° |
| C4 | C7 | C8 | 114.4° | 109.4° |
| C4 | C7 | H2 | 108.2° | 109.4° |
| C4 | C7 | H3 | 108.2° | 109.5° |
| C4 | C3 | C2 | 121.5° | 120.0° |
| C4 | C3 | H19 | 119.2° | 120.0° |
| C7 | C8 | C10 | 117.3° | 120.0° |
| C8 | C7 | H2 | 108.2° | 109.5° |
| C8 | C7 | H3 | 108.2° | 109.5° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | H10 | 120.2° | 120.0° |
| C1 | C2 | H18 | 120.2° | 120.0° |
| C8 | C10 | C11 | 176.5° | 180.0° |
| C3 | C2 | H18 | 120.2° | 120.0° |
| C2 | C3 | H19 | 119.2° | 120.0° |
| C10 | C11 | C12 | 127.9° | 120.0° |
| C10 | C11 | H11 | 116.0° | 120.0° |
| C11 | C12 | C15 | 110.9° | 109.5° |
| C11 | C12 | C14 | 110.9° | 109.5° |
| C11 | C12 | C13 | 106.5° | 109.5° |
| C12 | C11 | H11 | 116.1° | 120.0° |
| C15 | C12 | C14 | 110.1° | 109.5° |
| C15 | C12 | C13 | 108.7° | 109.5° |
| C12 | C15 | H7 | 109.5° | 109.4° |
| C12 | C15 | H8 | 109.4° | 109.4° |
| C12 | C15 | H9 | 109.5° | 109.5° |
| C14 | C12 | C13 | 109.6° | 109.5° |
| C12 | C14 | H12 | 109.5° | 109.5° |
| C12 | C14 | H13 | 109.4° | 109.5° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.4° | 109.5° |
| H4 | C13 | H6 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.4° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.4° |
| H12 | C14 | H14 | 109.4° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | O2 | C8 | 175.6° | 180.0° |
| O1 | C9 | C8 | C7 | 3.1° | 5.7° |
| O1 | C9 | C8 | C10 | 171.3° | 174.3° |
| O1 | C9 | O2 | H20 | 0.0° | 0.0° |
| C16 | C5 | C6 | C4 | 179.6° | 179.9° |
| C16 | C5 | C6 | C1 | 179.7° | 180.0° |
| C16 | C5 | C4 | C7 | 0.8° | 0.1° |
| C16 | C5 | C4 | C3 | 179.8° | 179.7° |
| C16 | C5 | C6 | H1 | 0.3° | 0.1° |
| C5 | C16 | H15 | H16 | 120.0° | 120.0° |
| C5 | C16 | H15 | H17 | 120.0° | 120.0° |
| C5 | C16 | H16 | H17 | 120.0° | 119.9° |
| O2 | C9 | C8 | C7 | 179.2° | 174.3° |
| O2 | C9 | C8 | C10 | 4.8° | 5.7° |
| C9 | C8 | C7 | C4 | 74.2° | 84.5° |
| C9 | C8 | C7 | C10 | 174.7° | 180.0° |
| C9 | C8 | C10 | C11 | 138.6° | 54.0° |
| C9 | C8 | C7 | H2 | 46.5° | 155.6° |
| C9 | C8 | C7 | H3 | 165.0° | 35.5° |
| C8 | C9 | O2 | H20 | 175.7° | 180.0° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 178.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C5 | C6 | C1 | C2 | 0.7° | 0.0° |
| C5 | C6 | C1 | H10 | 179.3° | 180.0° |
| C6 | C5 | C16 | H15 | 89.8° | 96.1° |
| C6 | C5 | C16 | H16 | 150.2° | 143.8° |
| C6 | C5 | C16 | H17 | 30.2° | 23.9° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C5 | C4 | C7 | C3 | 179.4° | 179.7° |
| C5 | C4 | C7 | C8 | 139.6° | 174.2° |
| C5 | C4 | C3 | C2 | 0.6° | 0.6° |
| C4 | C5 | C6 | H1 | 179.3° | 180.0° |
| C5 | C4 | C7 | H2 | 18.9° | 54.2° |
| C5 | C4 | C7 | H3 | 99.6° | 65.8° |
| C4 | C5 | C16 | H15 | 89.8° | 83.8° |
| C4 | C5 | C16 | H16 | 30.2° | 36.3° |
| C4 | C5 | C16 | H17 | 150.2° | 156.2° |
| C5 | C4 | C3 | H19 | 179.4° | 179.7° |
| C6 | C1 | C2 | H10 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | H18 | 179.4° | 180.0° |
| C4 | C7 | C8 | H2 | 120.7° | 119.9° |
| C4 | C7 | C8 | H3 | 120.7° | 120.0° |
| C4 | C7 | C8 | C10 | 111.1° | 95.6° |
| C7 | C4 | C3 | C2 | 178.9° | 179.7° |
| C4 | C7 | H2 | H3 | 117.8° | 120.0° |
| C7 | C4 | C3 | H19 | 1.1° | 0.0° |
| C3 | C4 | C7 | C8 | 40.9° | 6.1° |
| C4 | C3 | C2 | C1 | 0.6° | 0.7° |
| C4 | C3 | C2 | H19 | 180.0° | 179.6° |
| C3 | C4 | C7 | H2 | 161.7° | 126.1° |
| C3 | C4 | C7 | H3 | 79.8° | 113.9° |
| C4 | C3 | C2 | H18 | 179.4° | 179.7° |
| C7 | C8 | C10 | C11 | 46.8° | 126.0° |
| C8 | C7 | H2 | H3 | 117.7° | 120.1° |
| C1 | C2 | C3 | H18 | 180.0° | 179.7° |
| C2 | C1 | C6 | H1 | 179.3° | 180.0° |
| C1 | C2 | C3 | H19 | 179.4° | 179.7° |
| C8 | C10 | C11 | C12 | 64.4° | 36.0° |
| C10 | C8 | C7 | H2 | 128.2° | 24.4° |
| C10 | C8 | C7 | H3 | 9.6° | 144.4° |
| C8 | C10 | C11 | H11 | 115.6° | 144.0° |
| C3 | C2 | C1 | H10 | 179.3° | 179.6° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 5.9° | 0.0° |
| C10 | C11 | C12 | C14 | 116.7° | 120.0° |
| C10 | C11 | C12 | C13 | 124.0° | 120.0° |
| C11 | C12 | C15 | C14 | 123.1° | 120.0° |
| C11 | C12 | C15 | C13 | 116.8° | 120.0° |
| C11 | C12 | C14 | C13 | 117.3° | 120.0° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 60.0° | 60.0° |
| C11 | C12 | C13 | H6 | 60.0° | 60.0° |
| C11 | C12 | C15 | H7 | 180.0° | 60.0° |
| C11 | C12 | C15 | H8 | 60.0° | 180.0° |
| C11 | C12 | C15 | H9 | 60.0° | 60.0° |
| C11 | C12 | C14 | H12 | 180.0° | 59.9° |
| C11 | C12 | C14 | H13 | 60.0° | 60.0° |
| C11 | C12 | C14 | H14 | 60.0° | 180.0° |
| C15 | C12 | C14 | C13 | 119.5° | 120.0° |
| C15 | C12 | C13 | H4 | 60.4° | 60.0° |
| C15 | C12 | C13 | H5 | 179.6° | 180.0° |
| C15 | C12 | C13 | H6 | 59.6° | 60.0° |
| C12 | C15 | H7 | H8 | 120.0° | 120.0° |
| C12 | C15 | H7 | H9 | 120.0° | 120.0° |
| C12 | C15 | H8 | H9 | 120.0° | 120.0° |
| C15 | C12 | C11 | H11 | 174.1° | 180.0° |
| C15 | C12 | C14 | H12 | 56.9° | 60.0° |
| C15 | C12 | C14 | H13 | 63.2° | 180.0° |
| C15 | C12 | C14 | H14 | 176.8° | 60.0° |
| C14 | C12 | C13 | H4 | 60.0° | 60.0° |
| C14 | C12 | C13 | H5 | 60.0° | 60.0° |
| C14 | C12 | C13 | H6 | 180.0° | 180.0° |
| C14 | C12 | C15 | H7 | 56.9° | 60.0° |
| C14 | C12 | C15 | H8 | 176.9° | 60.0° |
| C14 | C12 | C15 | H9 | 63.1° | 180.0° |
| C14 | C12 | C11 | H11 | 63.3° | 60.0° |
| C12 | C14 | H12 | H13 | 120.0° | 120.0° |
| C12 | C14 | H12 | H14 | 120.0° | 120.1° |
| C12 | C14 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | C12 | C15 | H7 | 63.2° | 180.0° |
| C13 | C12 | C15 | H8 | 56.8° | 60.0° |
| C13 | C12 | C15 | H9 | 176.8° | 60.0° |
| C13 | C12 | C11 | H11 | 55.9° | 60.0° |
| C13 | C12 | C14 | H12 | 62.7° | 180.0° |
| C13 | C12 | C14 | H13 | 177.3° | 60.0° |
| C13 | C12 | C14 | H14 | 57.3° | 60.0° |
| H1 | C6 | C1 | H10 | 0.7° | 0.1° |
| H4 | C13 | H5 | H6 | 119.9° | 120.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.1° |
| H10 | C1 | C2 | H18 | 0.6° | 0.1° |
| H12 | C14 | H13 | H14 | 120.0° | 120.0° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
| H18 | C2 | C3 | H19 | 0.6° | 0.0° |
