WQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C16 | C09 | sing | 1.51Å | 1.54Å | |
| C14 | C10 | sing | 1.54Å | 1.52Å | |
| O21 | C07 | doub | 1.22Å | 1.18Å | |
| C09 | C10 | sing | 1.54Å | 1.49Å | |
| C09 | O08 | sing | 1.45Å | 1.40Å | |
| O13 | C11 | doub | 1.21Å | 1.25Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | O12 | sing | 1.34Å | 1.25Å | |
| C07 | O08 | sing | 1.35Å | 1.38Å | |
| C07 | C06 | sing | 1.47Å | 1.51Å | |
| O05 | C04 | sing | 1.36Å | 1.38Å | |
| C06 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.43Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 121.4° | 120.0° |
| C19 | C18 | C17 | 120.6° | 119.9° |
| C19 | C18 | H181 | 119.7° | 120.1° |
| C18 | C19 | H191 | 119.3° | 120.0° |
| C19 | C20 | C15 | 118.5° | 120.2° |
| C19 | C20 | H201 | 120.7° | 119.9° |
| C20 | C19 | H191 | 119.3° | 120.0° |
| C18 | C17 | C16 | 118.8° | 120.2° |
| C17 | C18 | H181 | 119.7° | 120.0° |
| C18 | C17 | H171 | 120.6° | 119.9° |
| C20 | C15 | C16 | 120.3° | 119.9° |
| C20 | C15 | C14 | 130.5° | 130.4° |
| C15 | C20 | H201 | 120.7° | 119.9° |
| C17 | C16 | C15 | 120.3° | 119.9° |
| C17 | C16 | C09 | 130.3° | 130.4° |
| C16 | C17 | H171 | 120.6° | 119.9° |
| C16 | C15 | C14 | 109.1° | 109.7° |
| C15 | C16 | C09 | 109.5° | 109.8° |
| C15 | C14 | C10 | 102.7° | 105.2° |
| C15 | C14 | H142 | 111.1° | 110.3° |
| C15 | C14 | H141 | 111.2° | 110.3° |
| C16 | C09 | C10 | 103.4° | 105.2° |
| C16 | C09 | O08 | 112.9° | 110.3° |
| C16 | C09 | H091 | 110.6° | 110.3° |
| C14 | C10 | C09 | 106.6° | 102.4° |
| C14 | C10 | C11 | 112.5° | 110.8° |
| C10 | C14 | H142 | 111.1° | 110.3° |
| C10 | C14 | H141 | 111.1° | 110.3° |
| C14 | C10 | H101 | 108.4° | 110.8° |
| O21 | C07 | O08 | 121.4° | 120.0° |
| O21 | C07 | C06 | 124.3° | 120.0° |
| C10 | C09 | O08 | 105.7° | 110.3° |
| C09 | C10 | C11 | 112.1° | 110.8° |
| C09 | C10 | H101 | 108.7° | 111.0° |
| C10 | C09 | H091 | 111.2° | 110.3° |
| C09 | O08 | C07 | 120.5° | 117.0° |
| O08 | C09 | H091 | 112.6° | 110.3° |
| O13 | C11 | C10 | 120.4° | 120.0° |
| O13 | C11 | O12 | 120.7° | 120.0° |
| C10 | C11 | O12 | 118.9° | 120.0° |
| C11 | C10 | H101 | 108.3° | 110.8° |
| C11 | O12 | H1 | 109.5° | 117.0° |
| O08 | C07 | C06 | 114.3° | 120.0° |
| C07 | C06 | C04 | 119.5° | 120.1° |
| C07 | C06 | C22 | 120.6° | 120.1° |
| O05 | C04 | C06 | 121.2° | 120.2° |
| O05 | C04 | C03 | 117.2° | 120.2° |
| C04 | O05 | H051 | 109.5° | 114.0° |
| C04 | C06 | C22 | 119.8° | 119.8° |
| C06 | C04 | C03 | 121.6° | 119.6° |
| C06 | C22 | C23 | 119.4° | 120.1° |
| C06 | C22 | H221 | 120.3° | 120.0° |
| C04 | C03 | C02 | 118.1° | 119.9° |
| C04 | C03 | H031 | 121.0° | 120.0° |
| C22 | C23 | C02 | 119.7° | 120.3° |
| C23 | C22 | H221 | 120.3° | 119.9° |
| C22 | C23 | H231 | 120.2° | 119.9° |
| C03 | C02 | C23 | 121.4° | 120.3° |
| C03 | C02 | N01 | 118.8° | 119.9° |
| C02 | C03 | H031 | 121.0° | 120.1° |
| C23 | C02 | N01 | 119.8° | 119.9° |
| C02 | C23 | H231 | 120.2° | 119.8° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| H142 | C14 | H141 | 109.5° | 110.4° |
| H012 | N01 | H011 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C19 | C18 | C17 | H181 | 180.0° | 179.7° |
| C18 | C19 | C20 | C15 | 0.0° | 0.5° |
| C19 | C18 | C17 | C16 | 0.3° | 0.3° |
| C19 | C18 | C17 | H171 | 179.7° | 179.7° |
| C18 | C19 | C20 | H201 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C20 | C15 | H201 | 180.0° | 179.3° |
| C19 | C20 | C15 | C16 | 0.1° | 0.8° |
| C19 | C20 | C15 | C14 | 178.9° | 179.8° |
| C20 | C19 | C18 | H181 | 179.8° | 179.7° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | C09 | 179.9° | 179.9° |
| C17 | C18 | C19 | H191 | 179.8° | 180.0° |
| C20 | C15 | C16 | C17 | 0.0° | 0.5° |
| C20 | C15 | C16 | C14 | 179.0° | 179.5° |
| C20 | C15 | C16 | C09 | 179.9° | 179.5° |
| C20 | C15 | C14 | C10 | 162.9° | 163.3° |
| C20 | C15 | C14 | H142 | 78.1° | 77.7° |
| C20 | C15 | C14 | H141 | 44.0° | 44.4° |
| C15 | C20 | C19 | H191 | 180.0° | 179.5° |
| C17 | C16 | C15 | C09 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 179.0° | 180.0° |
| C17 | C16 | C09 | C10 | 163.0° | 162.8° |
| C17 | C16 | C09 | O08 | 49.3° | 43.9° |
| C16 | C17 | C18 | H181 | 179.7° | 180.0° |
| C17 | C16 | C09 | H091 | 77.9° | 78.3° |
| C16 | C15 | C14 | C10 | 18.2° | 17.2° |
| C15 | C16 | C09 | C10 | 17.0° | 17.2° |
| C15 | C16 | C09 | O08 | 130.8° | 136.1° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C15 | C14 | H142 | 100.8° | 101.8° |
| C16 | C15 | C14 | H141 | 137.1° | 136.1° |
| C16 | C15 | C20 | H201 | 179.9° | 180.0° |
| C15 | C16 | C09 | H091 | 102.1° | 101.7° |
| C14 | C15 | C16 | C09 | 0.9° | 0.0° |
| C15 | C14 | C10 | H142 | 118.9° | 118.9° |
| C15 | C14 | C10 | H141 | 118.9° | 118.9° |
| C15 | C14 | C10 | C09 | 28.7° | 26.4° |
| C15 | C14 | C10 | C11 | 152.0° | 144.6° |
| C15 | C14 | H142 | H141 | 123.2° | 122.1° |
| C15 | C14 | C10 | H101 | 88.2° | 92.0° |
| C14 | C15 | C20 | H201 | 1.1° | 0.6° |
| C16 | C09 | C10 | C14 | 28.3° | 26.4° |
| C16 | C09 | C10 | O08 | 118.9° | 119.0° |
| C16 | C09 | C10 | H091 | 118.7° | 118.9° |
| C16 | C09 | O08 | H091 | 126.1° | 122.2° |
| C16 | C09 | C10 | C11 | 151.9° | 144.5° |
| C16 | C09 | O08 | C07 | 87.2° | 91.4° |
| C09 | C16 | C17 | H171 | 0.1° | 0.1° |
| C16 | C09 | C10 | H101 | 88.4° | 91.9° |
| C14 | C10 | C09 | C11 | 123.5° | 118.2° |
| C14 | C10 | C09 | H101 | 116.7° | 118.3° |
| C14 | C10 | C09 | O08 | 147.2° | 145.3° |
| C14 | C10 | C11 | O13 | 87.0° | 118.5° |
| C14 | C10 | C11 | H101 | 119.9° | 123.4° |
| C14 | C10 | C11 | O12 | 94.1° | 61.5° |
| C10 | C14 | H142 | H141 | 123.1° | 122.2° |
| C14 | C10 | C09 | H091 | 90.4° | 92.6° |
| O21 | C07 | O08 | C09 | 13.4° | 0.1° |
| O21 | C07 | O08 | C06 | 177.2° | 179.9° |
| O21 | C07 | C06 | C04 | 1.0° | 0.0° |
| O21 | C07 | C06 | C22 | 176.3° | 180.0° |
| C10 | C09 | O08 | H091 | 121.5° | 122.1° |
| C09 | C10 | C11 | O13 | 33.1° | 5.6° |
| C09 | C10 | C11 | H101 | 120.0° | 123.6° |
| C09 | C10 | C11 | O12 | 145.8° | 174.4° |
| C10 | C09 | O08 | C07 | 160.4° | 152.8° |
| C09 | C10 | C14 | H142 | 90.2° | 92.6° |
| C09 | C10 | C14 | H141 | 147.7° | 145.2° |
| O08 | C09 | C10 | C11 | 89.3° | 96.5° |
| C09 | O08 | C07 | C06 | 163.8° | 180.0° |
| O08 | C09 | C10 | H101 | 30.5° | 27.0° |
| O13 | C11 | C10 | O12 | 178.9° | 180.0° |
| O13 | C11 | C10 | H101 | 153.1° | 118.1° |
| O13 | C11 | O12 | H1 | 0.0° | 0.1° |
| C11 | C10 | C14 | H142 | 33.1° | 25.7° |
| C11 | C10 | C14 | H141 | 89.1° | 96.5° |
| C11 | C10 | C09 | H091 | 33.2° | 25.6° |
| C10 | C11 | O12 | H1 | 178.9° | 179.9° |
| O12 | C11 | C10 | H101 | 25.8° | 62.0° |
| O08 | C07 | C06 | C04 | 178.1° | 180.0° |
| O08 | C07 | C06 | C22 | 0.8° | 0.1° |
| C07 | O08 | C09 | H091 | 38.9° | 30.7° |
| C07 | C06 | C04 | O05 | 2.7° | 0.0° |
| C07 | C06 | C04 | C22 | 177.4° | 179.9° |
| C07 | C06 | C04 | C03 | 178.3° | 179.9° |
| C07 | C06 | C22 | C23 | 178.3° | 180.0° |
| C07 | C06 | C22 | H221 | 1.7° | 0.1° |
| O05 | C04 | C06 | C03 | 179.1° | 179.9° |
| O05 | C04 | C06 | C22 | 180.0° | 179.9° |
| O05 | C04 | C03 | C02 | 179.7° | 180.0° |
| O05 | C04 | C03 | H031 | 0.3° | 0.1° |
| C04 | C06 | C22 | C23 | 1.0° | 0.0° |
| C06 | C04 | C03 | C02 | 0.6° | 0.1° |
| C06 | C04 | C03 | H031 | 179.4° | 180.0° |
| C04 | C06 | C22 | H221 | 179.0° | 180.0° |
| C06 | C04 | O05 | H051 | 2.8° | 90.0° |
| C22 | C06 | C04 | C03 | 0.9° | 0.0° |
| C06 | C22 | C23 | H221 | 180.0° | 180.0° |
| C06 | C22 | C23 | C02 | 0.8° | 0.0° |
| C06 | C22 | C23 | H231 | 179.2° | 179.8° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C23 | 0.3° | 0.1° |
| C04 | C03 | C02 | N01 | 179.1° | 179.8° |
| C03 | C04 | O05 | H051 | 178.1° | 90.0° |
| C22 | C23 | C02 | C03 | 0.4° | 0.0° |
| C22 | C23 | C02 | H231 | 180.0° | 179.8° |
| C22 | C23 | C02 | N01 | 179.0° | 179.7° |
| C03 | C02 | C23 | N01 | 179.5° | 179.7° |
| C03 | C02 | C23 | H231 | 179.5° | 179.8° |
| C03 | C02 | N01 | H012 | 180.0° | 179.8° |
| C03 | C02 | N01 | H011 | 60.0° | 0.3° |
| C23 | C02 | C03 | H031 | 179.7° | 180.0° |
| C02 | C23 | C22 | H221 | 179.3° | 180.0° |
| C23 | C02 | N01 | H012 | 0.6° | 0.0° |
| C23 | C02 | N01 | H011 | 120.5° | 180.0° |
| N01 | C02 | C03 | H031 | 0.9° | 0.3° |
| N01 | C02 | C23 | H231 | 1.0° | 0.1° |
| C02 | N01 | H012 | H011 | 120.0° | 179.9° |
| H181 | C18 | C17 | H171 | 0.3° | 0.0° |
| H181 | C18 | C19 | H191 | 0.2° | 0.3° |
| H142 | C14 | C10 | H101 | 152.9° | 149.1° |
| H141 | C14 | C10 | H101 | 30.7° | 26.9° |
| H101 | C10 | C09 | H091 | 152.9° | 149.1° |
| H201 | C20 | C19 | H191 | 0.0° | 0.2° |
| H221 | C22 | C23 | H231 | 0.8° | 0.2° |
