CWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C14 | sing | 1.51Å | 1.48Å | |
| C9 | C16 | sing | 1.51Å | 1.49Å | |
| C10 | C18 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | O21 | sing | 1.37Å | 1.36Å | |
| C12 | O22 | sing | 1.36Å | 1.37Å | |
| C13 | O19 | sing | 1.35Å | 1.26Å | |
| C13 | O20 | doub | 1.22Å | 1.26Å | |
| C14 | C17 | sing | 1.54Å | 1.51Å | |
| C15 | O21 | sing | 1.44Å | 1.44Å | |
| C15 | O22 | sing | 1.44Å | 1.43Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | O23 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.1° | 120.0° |
| C1 | C2 | C4 | 120.5° | 119.9° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C1 | C3 | C8 | 119.0° | 120.2° |
| C3 | C1 | H1 | 120.0° | 120.0° |
| C1 | C3 | H3 | 120.5° | 119.9° |
| C2 | C4 | C9 | 119.2° | 120.2° |
| C4 | C2 | H2 | 119.8° | 120.0° |
| C2 | C4 | H4 | 120.4° | 120.0° |
| C3 | C8 | C9 | 121.3° | 119.8° |
| C3 | C8 | C14 | 126.1° | 130.5° |
| C8 | C3 | H3 | 120.5° | 119.8° |
| C4 | C9 | C8 | 120.0° | 119.8° |
| C4 | C9 | C16 | 129.2° | 130.4° |
| C9 | C4 | H4 | 120.4° | 119.8° |
| C6 | C5 | C10 | 121.8° | 120.4° |
| C5 | C6 | C11 | 117.5° | 120.3° |
| C6 | C5 | H5 | 119.1° | 119.8° |
| C5 | C6 | H6 | 121.3° | 119.8° |
| C5 | C10 | C7 | 120.2° | 120.0° |
| C5 | C10 | C18 | 114.9° | 120.0° |
| C10 | C5 | H5 | 119.1° | 119.8° |
| C6 | C11 | C12 | 121.4° | 120.0° |
| C6 | C11 | O21 | 125.3° | 131.5° |
| C11 | C6 | H6 | 121.3° | 119.8° |
| C10 | C7 | C12 | 116.9° | 119.7° |
| C10 | C7 | C13 | 124.9° | 120.1° |
| C7 | C10 | C18 | 124.9° | 120.0° |
| C12 | C7 | C13 | 118.2° | 120.2° |
| C7 | C12 | C11 | 122.2° | 119.7° |
| C7 | C12 | O22 | 126.1° | 131.6° |
| C7 | C13 | O19 | 117.2° | 120.1° |
| C7 | C13 | O20 | 118.0° | 120.0° |
| C9 | C8 | C14 | 112.6° | 109.7° |
| C8 | C9 | C16 | 110.8° | 109.8° |
| C8 | C14 | C17 | 101.9° | 105.2° |
| C8 | C14 | H141 | 111.3° | 110.3° |
| C8 | C14 | H142 | 111.3° | 110.3° |
| C9 | C16 | C17 | 102.1° | 105.2° |
| C9 | C16 | C18 | 115.2° | 110.3° |
| C9 | C16 | H16 | 109.5° | 110.3° |
| C10 | C18 | C16 | 113.3° | 109.5° |
| C10 | C18 | H181 | 108.5° | 109.5° |
| C10 | C18 | H182 | 108.5° | 109.5° |
| C12 | C11 | O21 | 113.3° | 108.6° |
| C11 | C12 | O22 | 111.7° | 108.8° |
| C11 | O21 | C15 | 99.6° | 105.4° |
| C12 | O22 | C15 | 100.1° | 105.5° |
| O19 | C13 | O20 | 124.8° | 119.9° |
| C13 | O19 | H19 | 109.5° | 117.1° |
| C14 | C17 | C16 | 108.1° | 102.4° |
| C14 | C17 | O23 | 106.4° | 110.8° |
| C17 | C14 | H141 | 111.3° | 110.3° |
| C17 | C14 | H142 | 111.3° | 110.3° |
| C14 | C17 | H17 | 109.8° | 110.8° |
| O21 | C15 | O22 | 113.9° | 103.7° |
| O21 | C15 | H151 | 108.4° | 110.6° |
| O21 | C15 | H152 | 108.4° | 110.6° |
| O22 | C15 | H151 | 108.3° | 110.6° |
| O22 | C15 | H152 | 108.4° | 110.6° |
| C17 | C16 | C18 | 111.4° | 110.3° |
| C16 | C17 | O23 | 111.6° | 110.8° |
| C17 | C16 | H16 | 109.0° | 110.3° |
| C16 | C17 | H17 | 109.6° | 110.8° |
| C18 | C16 | H16 | 109.2° | 110.3° |
| C16 | C18 | H181 | 108.5° | 109.5° |
| C16 | C18 | H182 | 108.5° | 109.5° |
| O23 | C17 | H17 | 111.2° | 110.9° |
| C17 | O23 | H23 | 109.5° | 114.0° |
| H141 | C14 | H142 | 109.5° | 110.3° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C8 | 0.3° | 0.0° |
| C1 | C2 | C4 | C9 | 0.3° | 0.0° |
| C2 | C1 | C3 | H3 | 179.8° | 179.9° |
| C1 | C2 | C4 | H4 | 179.7° | 180.0° |
| C3 | C1 | C2 | C4 | 0.2° | 0.0° |
| C1 | C3 | C8 | H3 | 180.0° | 180.0° |
| C1 | C3 | C8 | C9 | 0.5° | 0.0° |
| C1 | C3 | C8 | C14 | 179.9° | 179.9° |
| C3 | C1 | C2 | H2 | 179.8° | 180.0° |
| C2 | C4 | C9 | H4 | 180.0° | 180.0° |
| C2 | C4 | C9 | C8 | 0.5° | 0.0° |
| C2 | C4 | C9 | C16 | 179.4° | 180.0° |
| C4 | C2 | C1 | H1 | 179.8° | 179.7° |
| C3 | C8 | C9 | C4 | 0.6° | 0.0° |
| C3 | C8 | C9 | C14 | 179.5° | 180.0° |
| C3 | C8 | C9 | C16 | 179.7° | 180.0° |
| C3 | C8 | C14 | C17 | 167.4° | 162.8° |
| C8 | C3 | C1 | H1 | 179.7° | 179.7° |
| C3 | C8 | C14 | H141 | 73.8° | 78.3° |
| C3 | C8 | C14 | H142 | 48.6° | 43.8° |
| C4 | C9 | C8 | C16 | 179.1° | 180.0° |
| C4 | C9 | C8 | C14 | 179.9° | 180.0° |
| C4 | C9 | C16 | C17 | 167.8° | 162.8° |
| C4 | C9 | C16 | C18 | 46.9° | 43.9° |
| C9 | C4 | C2 | H2 | 179.7° | 180.0° |
| C4 | C9 | C16 | H16 | 76.7° | 78.3° |
| C6 | C5 | C10 | H5 | 180.0° | 179.7° |
| C5 | C6 | C11 | H6 | 180.0° | 180.0° |
| C6 | C5 | C10 | C7 | 0.2° | 0.0° |
| C6 | C5 | C10 | C18 | 179.8° | 180.0° |
| C5 | C6 | C11 | C12 | 0.1° | 0.0° |
| C5 | C6 | C11 | O21 | 179.8° | 180.0° |
| C10 | C5 | C6 | C11 | 0.2° | 0.0° |
| C5 | C10 | C7 | C18 | 179.5° | 180.0° |
| C5 | C10 | C7 | C12 | 0.2° | 0.0° |
| C5 | C10 | C7 | C13 | 179.9° | 179.9° |
| C5 | C10 | C18 | C16 | 113.1° | 106.5° |
| C10 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C10 | C18 | H181 | 7.5° | 13.6° |
| C5 | C10 | C18 | H182 | 126.4° | 133.5° |
| C6 | C11 | C12 | C7 | 0.0° | 0.0° |
| C6 | C11 | C12 | O21 | 179.8° | 180.0° |
| C6 | C11 | C12 | O22 | 179.8° | 180.0° |
| C6 | C11 | O21 | C15 | 172.8° | 162.7° |
| C11 | C6 | C5 | H5 | 179.8° | 179.7° |
| C10 | C7 | C12 | C13 | 180.0° | 179.9° |
| C10 | C7 | C12 | C11 | 0.0° | 0.0° |
| C10 | C7 | C12 | O22 | 179.8° | 180.0° |
| C10 | C7 | C13 | O19 | 145.4° | 90.0° |
| C10 | C7 | C13 | O20 | 35.4° | 90.1° |
| C7 | C10 | C18 | C16 | 67.4° | 73.5° |
| C7 | C10 | C5 | H5 | 179.8° | 179.8° |
| C7 | C10 | C18 | H181 | 172.0° | 166.4° |
| C7 | C10 | C18 | H182 | 53.2° | 46.5° |
| C12 | C7 | C10 | C18 | 179.7° | 180.0° |
| C7 | C12 | C11 | O22 | 179.8° | 180.0° |
| C7 | C12 | C11 | O21 | 179.7° | 180.0° |
| C12 | C7 | C13 | O19 | 34.6° | 89.9° |
| C12 | C7 | C13 | O20 | 144.7° | 90.0° |
| C7 | C12 | O22 | C15 | 172.7° | 162.7° |
| C13 | C7 | C10 | C18 | 0.4° | 0.1° |
| C13 | C7 | C12 | C11 | 180.0° | 179.9° |
| C13 | C7 | C12 | O22 | 0.2° | 0.1° |
| C7 | C13 | O19 | O20 | 179.2° | 179.9° |
| C7 | C13 | O19 | H19 | 179.3° | 180.0° |
| C9 | C8 | C14 | C17 | 12.1° | 17.2° |
| C8 | C9 | C16 | C17 | 13.2° | 17.2° |
| C8 | C9 | C16 | C18 | 134.2° | 136.1° |
| C9 | C8 | C3 | H3 | 179.5° | 180.0° |
| C8 | C9 | C4 | H4 | 179.5° | 180.0° |
| C9 | C8 | C14 | H141 | 106.7° | 101.8° |
| C9 | C8 | C14 | H142 | 130.8° | 136.1° |
| C8 | C9 | C16 | H16 | 102.2° | 101.7° |
| C14 | C8 | C9 | C16 | 0.8° | 0.0° |
| C8 | C14 | C17 | H141 | 118.8° | 118.9° |
| C8 | C14 | C17 | H142 | 118.8° | 118.9° |
| C8 | C14 | C17 | C16 | 20.0° | 26.3° |
| C8 | C14 | C17 | O23 | 100.0° | 91.9° |
| C14 | C8 | C3 | H3 | 0.1° | 0.1° |
| C8 | C14 | H141 | H142 | 123.5° | 122.1° |
| C8 | C14 | C17 | H17 | 139.6° | 144.6° |
| C9 | C16 | C18 | C10 | 73.0° | 67.4° |
| C9 | C16 | C17 | C14 | 20.6° | 26.3° |
| C9 | C16 | C17 | C18 | 123.6° | 118.9° |
| C9 | C16 | C17 | H16 | 115.8° | 118.9° |
| C9 | C16 | C18 | H16 | 123.8° | 122.1° |
| C9 | C16 | C17 | O23 | 96.1° | 91.9° |
| C16 | C9 | C4 | H4 | 0.6° | 0.0° |
| C9 | C16 | C18 | H181 | 47.6° | 52.5° |
| C9 | C16 | C18 | H182 | 166.5° | 172.6° |
| C9 | C16 | C17 | H17 | 140.3° | 144.6° |
| C10 | C18 | C16 | C17 | 171.3° | 176.8° |
| C10 | C18 | C16 | H181 | 120.6° | 120.0° |
| C10 | C18 | C16 | H182 | 120.5° | 120.0° |
| C18 | C10 | C5 | H5 | 0.2° | 0.2° |
| C10 | C18 | C16 | H16 | 50.8° | 54.7° |
| C10 | C18 | H181 | H182 | 118.2° | 120.0° |
| C12 | C11 | O21 | C15 | 7.0° | 17.3° |
| C11 | C12 | O22 | C15 | 7.1° | 17.3° |
| C12 | C11 | C6 | H6 | 179.9° | 180.0° |
| O21 | C11 | C12 | O22 | 0.1° | 0.0° |
| C11 | O21 | C15 | O22 | 12.0° | 27.1° |
| O21 | C11 | C6 | H6 | 0.2° | 0.0° |
| C11 | O21 | C15 | H151 | 132.6° | 145.7° |
| C11 | O21 | C15 | H152 | 108.7° | 91.5° |
| C12 | O22 | C15 | O21 | 12.1° | 27.1° |
| C12 | O22 | C15 | H151 | 132.7° | 145.7° |
| C12 | O22 | C15 | H152 | 108.6° | 91.4° |
| O20 | C13 | O19 | H19 | 0.0° | 0.0° |
| C14 | C17 | C16 | O23 | 116.6° | 118.2° |
| C14 | C17 | C16 | H17 | 119.7° | 118.2° |
| C14 | C17 | C16 | C18 | 144.2° | 145.3° |
| C14 | C17 | O23 | H17 | 119.6° | 123.5° |
| C17 | C14 | H141 | H142 | 123.5° | 122.1° |
| C14 | C17 | C16 | H16 | 95.2° | 92.6° |
| C14 | C17 | O23 | H23 | 180.0° | 61.5° |
| O21 | C15 | O22 | H151 | 120.7° | 118.6° |
| O21 | C15 | O22 | H152 | 120.7° | 118.5° |
| O21 | C15 | H151 | H152 | 118.0° | 122.8° |
| O22 | C15 | H151 | H152 | 118.0° | 122.9° |
| C17 | C16 | C18 | H16 | 120.5° | 122.1° |
| C16 | C17 | O23 | H17 | 122.8° | 123.5° |
| C16 | C17 | C14 | H141 | 98.8° | 92.6° |
| C16 | C17 | C14 | H142 | 138.8° | 145.3° |
| C17 | C16 | C18 | H181 | 68.2° | 63.2° |
| C17 | C16 | C18 | H182 | 50.7° | 56.8° |
| C16 | C17 | O23 | H23 | 62.3° | 174.4° |
| C18 | C16 | C17 | O23 | 27.5° | 27.1° |
| C16 | C18 | H181 | H182 | 118.2° | 120.0° |
| C18 | C16 | C17 | H17 | 96.1° | 96.5° |
| O23 | C17 | C14 | H141 | 141.2° | 149.2° |
| O23 | C17 | C14 | H142 | 18.8° | 27.1° |
| O23 | C17 | C16 | H16 | 148.1° | 149.2° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C3 | H3 | 0.2° | 0.2° |
| H2 | C2 | C4 | H4 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.3° |
| H141 | C14 | C17 | H17 | 20.8° | 25.6° |
| H142 | C14 | C17 | H17 | 101.6° | 96.5° |
| H16 | C16 | C18 | H181 | 171.4° | 174.7° |
| H16 | C16 | C18 | H182 | 69.7° | 65.3° |
| H16 | C16 | C17 | H17 | 24.5° | 25.6° |
| H17 | C17 | O23 | H23 | 60.4° | 62.0° |
