CWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | sing | 1.36Å | 1.40Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.54Å | 1.49Å | |
| C8 | C7 | sing | 1.52Å | 1.40Å | |
| C9 | O1 | sing | 1.43Å | 1.47Å | |
| O1 | C6 | sing | 1.35Å | 1.50Å | |
| C7 | O2 | doub | 1.21Å | 1.17Å | |
| C7 | C5 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | O5 | sing | 1.36Å | 1.40Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | O4 | sing | 1.36Å | 1.41Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | H41 | sing | 0.97Å | 0.95Å | |
| O5 | H51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | C14 | 116.5° | 120.1° |
| O3 | C13 | C12 | 123.1° | 120.1° |
| C13 | O3 | HO3 | 109.5° | 114.0° |
| C14 | C13 | C12 | 120.4° | 119.9° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C14 | C15 | C10 | 120.0° | 120.1° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C14 | C15 | H151 | 120.0° | 120.0° |
| C12 | C11 | C10 | 118.0° | 120.1° |
| C12 | C11 | H111 | 121.0° | 119.9° |
| C11 | C12 | H121 | 119.9° | 120.1° |
| C15 | C10 | C11 | 121.4° | 120.1° |
| C15 | C10 | C9 | 116.6° | 120.0° |
| C10 | C15 | H151 | 120.0° | 119.9° |
| C11 | C10 | C9 | 122.0° | 120.0° |
| C10 | C11 | H111 | 121.0° | 120.0° |
| C10 | C9 | C8 | 109.4° | 109.5° |
| C10 | C9 | O1 | 107.5° | 109.6° |
| C10 | C9 | H9 | 107.9° | 109.5° |
| C9 | C8 | C7 | 110.4° | 107.2° |
| C8 | C9 | O1 | 114.9° | 109.5° |
| C9 | C8 | H82 | 109.3° | 109.9° |
| C9 | C8 | H81 | 109.3° | 109.9° |
| C8 | C9 | H9 | 108.3° | 109.5° |
| C8 | C7 | O2 | 116.1° | 121.7° |
| C8 | C7 | C5 | 123.3° | 116.6° |
| C7 | C8 | H82 | 109.3° | 109.8° |
| C7 | C8 | H81 | 109.2° | 110.1° |
| C9 | O1 | C6 | 115.5° | 118.7° |
| O1 | C9 | H9 | 108.6° | 109.3° |
| O1 | C6 | C5 | 115.9° | 120.8° |
| O1 | C6 | C1 | 124.4° | 120.0° |
| O2 | C7 | C5 | 120.2° | 121.7° |
| C7 | C5 | C6 | 120.4° | 119.1° |
| C7 | C5 | C4 | 119.4° | 120.7° |
| C5 | C6 | C1 | 119.6° | 119.3° |
| C6 | C5 | C4 | 120.1° | 120.3° |
| C6 | C1 | C2 | 119.9° | 120.2° |
| C6 | C1 | H11 | 120.0° | 119.9° |
| C5 | C4 | O5 | 118.7° | 120.3° |
| C5 | C4 | C3 | 121.2° | 119.5° |
| C1 | C2 | C3 | 119.3° | 120.7° |
| C1 | C2 | O4 | 123.4° | 119.7° |
| C2 | C1 | H11 | 120.1° | 119.9° |
| O5 | C4 | C3 | 120.1° | 120.2° |
| C4 | O5 | H51 | 109.5° | 114.0° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C4 | C3 | H31 | 120.1° | 120.0° |
| C3 | C2 | O4 | 117.2° | 119.7° |
| C2 | C3 | H31 | 120.1° | 120.0° |
| C2 | O4 | H41 | 109.5° | 114.1° |
| H82 | C8 | H81 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | C14 | C12 | 178.5° | 179.7° |
| O3 | C13 | C14 | C15 | 179.5° | 180.0° |
| O3 | C13 | C12 | C11 | 178.9° | 179.7° |
| O3 | C13 | C12 | H121 | 1.1° | 0.3° |
| O3 | C13 | C14 | H141 | 0.5° | 0.3° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C15 | C10 | 1.8° | 0.5° |
| C14 | C13 | C12 | H121 | 179.5° | 180.0° |
| C13 | C14 | C15 | H151 | 178.2° | 180.0° |
| C14 | C13 | O3 | HO3 | 180.0° | 90.1° |
| C12 | C13 | C14 | C15 | 2.0° | 0.2° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.2° | 0.1° |
| C13 | C12 | C11 | H111 | 178.7° | 180.0° |
| C12 | C13 | C14 | H141 | 178.0° | 180.0° |
| C12 | C13 | O3 | HO3 | 1.5° | 89.7° |
| C14 | C15 | C10 | H151 | 180.0° | 179.6° |
| C14 | C15 | C10 | C11 | 0.0° | 0.5° |
| C14 | C15 | C10 | C9 | 178.6° | 179.8° |
| C12 | C11 | C10 | C15 | 1.5° | 0.2° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 177.0° | 180.0° |
| C15 | C10 | C11 | C9 | 178.5° | 179.8° |
| C15 | C10 | C9 | C8 | 118.1° | 80.3° |
| C15 | C10 | C9 | O1 | 7.3° | 39.8° |
| C15 | C10 | C9 | H9 | 124.2° | 159.7° |
| C15 | C10 | C11 | H111 | 178.5° | 179.7° |
| C10 | C15 | C14 | H141 | 178.2° | 179.8° |
| C11 | C10 | C9 | C8 | 63.4° | 100.0° |
| C11 | C10 | C9 | O1 | 171.3° | 140.0° |
| C11 | C10 | C9 | H9 | 54.3° | 20.1° |
| C10 | C11 | C12 | H121 | 178.8° | 180.0° |
| C11 | C10 | C15 | H151 | 179.9° | 180.0° |
| C10 | C9 | C8 | O1 | 121.0° | 120.1° |
| C10 | C9 | C8 | H9 | 117.4° | 120.1° |
| C10 | C9 | C8 | C7 | 169.2° | 178.6° |
| C10 | C9 | O1 | H9 | 116.5° | 120.0° |
| C10 | C9 | O1 | C6 | 171.0° | 172.5° |
| C10 | C9 | C8 | H82 | 70.6° | 59.4° |
| C10 | C9 | C8 | H81 | 49.1° | 61.7° |
| C9 | C10 | C11 | H111 | 3.0° | 0.1° |
| C9 | C10 | C15 | H151 | 1.4° | 0.2° |
| C9 | C8 | C7 | H82 | 120.1° | 119.3° |
| C9 | C8 | C7 | H81 | 120.1° | 119.5° |
| C8 | C9 | O1 | H9 | 121.5° | 119.9° |
| C8 | C9 | O1 | C6 | 49.0° | 52.4° |
| C9 | C8 | C7 | O2 | 145.6° | 139.8° |
| C9 | C8 | C7 | C5 | 28.0° | 40.2° |
| C9 | C8 | H82 | H81 | 119.6° | 121.1° |
| C7 | C8 | C9 | O1 | 48.2° | 58.5° |
| C8 | C7 | O2 | C5 | 173.8° | 180.0° |
| C8 | C7 | C5 | C6 | 7.6° | 12.6° |
| C8 | C7 | C5 | C4 | 176.4° | 167.9° |
| C7 | C8 | H82 | H81 | 119.6° | 121.3° |
| C7 | C8 | C9 | H9 | 73.4° | 61.3° |
| C9 | O1 | C6 | C5 | 26.1° | 22.7° |
| C9 | O1 | C6 | C1 | 157.5° | 158.1° |
| O1 | C9 | C8 | H82 | 168.4° | 60.7° |
| O1 | C9 | C8 | H81 | 71.9° | 178.2° |
| O1 | C6 | C5 | C7 | 5.4° | 1.2° |
| O1 | C6 | C5 | C1 | 176.6° | 179.2° |
| O1 | C6 | C5 | C4 | 178.5° | 179.2° |
| O1 | C6 | C1 | C2 | 177.0° | 179.5° |
| O1 | C6 | C1 | H11 | 3.0° | 0.8° |
| C6 | O1 | C9 | H9 | 72.5° | 67.5° |
| O2 | C7 | C5 | C6 | 165.8° | 167.5° |
| O2 | C7 | C5 | C4 | 10.3° | 12.1° |
| O2 | C7 | C8 | H82 | 25.4° | 100.8° |
| O2 | C7 | C8 | H81 | 94.3° | 20.3° |
| C7 | C5 | C6 | C4 | 176.0° | 179.5° |
| C7 | C5 | C6 | C1 | 178.0° | 179.6° |
| C7 | C5 | C4 | O5 | 2.2° | 0.7° |
| C7 | C5 | C4 | C3 | 178.9° | 179.4° |
| C5 | C7 | C8 | H82 | 148.2° | 79.1° |
| C5 | C7 | C8 | H81 | 92.1° | 159.7° |
| C5 | C6 | C1 | C2 | 0.8° | 0.3° |
| C6 | C5 | C4 | O5 | 178.2° | 179.8° |
| C6 | C5 | C4 | C3 | 2.8° | 0.2° |
| C5 | C6 | C1 | H11 | 179.2° | 179.9° |
| C1 | C6 | C5 | C4 | 2.0° | 0.0° |
| C6 | C1 | C2 | H11 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | O4 | 177.6° | 179.7° |
| C5 | C4 | O5 | C3 | 179.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.1° |
| C5 | C4 | C3 | H31 | 177.6° | 179.9° |
| C5 | C4 | O5 | H51 | 6.2° | 90.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.1° |
| C1 | C2 | C3 | O4 | 178.1° | 180.0° |
| C1 | C2 | C3 | H31 | 178.8° | 179.8° |
| C1 | C2 | O4 | H41 | 180.0° | 90.0° |
| O5 | C4 | C3 | C2 | 178.7° | 179.8° |
| O5 | C4 | C3 | H31 | 1.3° | 0.1° |
| C4 | C3 | C2 | H31 | 180.0° | 179.9° |
| C4 | C3 | C2 | O4 | 176.9° | 179.9° |
| C3 | C4 | O5 | H51 | 174.8° | 90.0° |
| C3 | C2 | C1 | H11 | 179.6° | 180.0° |
| C3 | C2 | O4 | H41 | 2.0° | 90.0° |
| O4 | C2 | C1 | H11 | 2.4° | 0.0° |
| O4 | C2 | C3 | H31 | 3.1° | 0.2° |
| H82 | C8 | C9 | H9 | 46.8° | 179.5° |
| H81 | C8 | C9 | H9 | 166.5° | 58.3° |
| H111 | C11 | C12 | H121 | 1.3° | 0.1° |
| H141 | C14 | C15 | H151 | 1.8° | 0.2° |
