W8T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.55Å | 1.51Å | |
| C02 | C03 | sing | 1.55Å | 1.52Å | |
| C03 | C04 | sing | 1.54Å | 1.51Å | |
| C01 | N05 | sing | 1.48Å | 1.48Å | |
| C04 | N05 | sing | 1.48Å | 1.48Å | |
| N05 | C06 | sing | 1.40Å | 1.47Å | |
| C06 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | O13 | sing | 1.43Å | 1.39Å | |
| O13 | C14 | sing | 1.36Å | 1.42Å | |
| C03 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | O16 | doub | 1.21Å | 1.25Å | |
| C15 | O17 | sing | 1.34Å | 1.26Å | |
| C14 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | H24 | sing | 1.09Å | 1.10Å | |
| C01 | H23 | sing | 1.09Å | 1.10Å | |
| C02 | H25 | sing | 1.09Å | 1.10Å | |
| C02 | H26 | sing | 1.09Å | 1.10Å | |
| C04 | H28 | sing | 1.09Å | 1.10Å | |
| C07 | H29 | sing | 1.08Å | 1.08Å | |
| C10 | H32 | sing | 1.08Å | 1.08Å | |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.08Å | 1.08Å | |
| C03 | H27 | sing | 1.09Å | 1.10Å | |
| C08 | H30 | sing | 1.08Å | 1.08Å | |
| C09 | H31 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 99.8° | 101.7° |
| C02 | C01 | N05 | 103.4° | 104.8° |
| C02 | C01 | H24 | 111.0° | 110.3° |
| C02 | C01 | H23 | 111.0° | 110.4° |
| C01 | C02 | H25 | 111.9° | 111.0° |
| C01 | C02 | H26 | 111.9° | 111.0° |
| C02 | C03 | C04 | 102.0° | 103.1° |
| C02 | C03 | C15 | 118.2° | 110.7° |
| C03 | C02 | H25 | 111.8° | 111.0° |
| C03 | C02 | H26 | 111.8° | 111.0° |
| C02 | C03 | H27 | 108.2° | 110.7° |
| C03 | C04 | N05 | 105.9° | 107.2° |
| C03 | C04 | C12 | 118.6° | 109.9° |
| C04 | C03 | C15 | 111.4° | 110.7° |
| C03 | C04 | H28 | 106.2° | 110.0° |
| C04 | C03 | H27 | 108.4° | 110.7° |
| C01 | N05 | C04 | 106.8° | 108.6° |
| C01 | N05 | C06 | 111.1° | 111.0° |
| N05 | C01 | H24 | 111.0° | 110.3° |
| N05 | C01 | H23 | 110.9° | 110.3° |
| C04 | N05 | C06 | 131.2° | 111.0° |
| N05 | C04 | C12 | 113.2° | 109.9° |
| N05 | C04 | H28 | 106.5° | 109.9° |
| N05 | C06 | C07 | 114.8° | 120.1° |
| N05 | C06 | C11 | 125.1° | 120.1° |
| C06 | C07 | C08 | 120.9° | 119.9° |
| C07 | C06 | C11 | 120.1° | 119.9° |
| C06 | C07 | H29 | 119.6° | 120.0° |
| C07 | C08 | C09 | 118.6° | 120.1° |
| C08 | C07 | H29 | 119.6° | 120.1° |
| C07 | C08 | H30 | 120.7° | 120.0° |
| C08 | C09 | C10 | 120.1° | 120.2° |
| C09 | C08 | H30 | 120.7° | 120.0° |
| C08 | C09 | H31 | 119.9° | 119.9° |
| C09 | C10 | C11 | 121.4° | 120.1° |
| C09 | C10 | H32 | 119.3° | 120.0° |
| C10 | C09 | H31 | 120.0° | 119.9° |
| C06 | C11 | C10 | 118.9° | 119.9° |
| C06 | C11 | H33 | 120.5° | 120.1° |
| C11 | C10 | H32 | 119.3° | 119.9° |
| C10 | C11 | H33 | 120.6° | 120.0° |
| C04 | C12 | O13 | 105.2° | 109.5° |
| C12 | C04 | H28 | 105.7° | 109.9° |
| C04 | C12 | H34 | 110.5° | 109.5° |
| C04 | C12 | H35 | 110.5° | 109.5° |
| C12 | O13 | C14 | 121.6° | 117.0° |
| O13 | C12 | H34 | 110.5° | 109.5° |
| O13 | C12 | H35 | 110.5° | 109.5° |
| O13 | C14 | C18 | 118.7° | 120.0° |
| O13 | C14 | C22 | 120.8° | 120.0° |
| C03 | C15 | O16 | 119.3° | 120.0° |
| C03 | C15 | O17 | 120.4° | 119.9° |
| C15 | C03 | H27 | 108.1° | 110.8° |
| O16 | C15 | O17 | 120.2° | 120.0° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| C14 | C18 | C19 | 121.4° | 119.9° |
| C18 | C14 | C22 | 120.4° | 119.9° |
| C14 | C18 | H37 | 119.3° | 120.0° |
| C18 | C19 | C20 | 118.3° | 120.1° |
| C19 | C18 | H37 | 119.3° | 120.1° |
| C18 | C19 | H38 | 120.8° | 119.9° |
| C19 | C20 | C21 | 121.0° | 120.1° |
| C20 | C19 | H38 | 120.8° | 120.0° |
| C19 | C20 | H39 | 119.5° | 119.9° |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C21 | C20 | H39 | 119.5° | 119.9° |
| C20 | C21 | H40 | 119.8° | 120.0° |
| C14 | C22 | C21 | 118.4° | 119.9° |
| C14 | C22 | H41 | 120.8° | 120.1° |
| C22 | C21 | H40 | 119.8° | 120.0° |
| C21 | C22 | H41 | 120.8° | 120.0° |
| H24 | C01 | H23 | 109.5° | 110.5° |
| H25 | C02 | H26 | 109.4° | 110.9° |
| H34 | C12 | H35 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H25 | 118.4° | 118.1° |
| C01 | C02 | C03 | H26 | 118.4° | 118.1° |
| C01 | C02 | C03 | C04 | 44.7° | 35.7° |
| C02 | C01 | N05 | H24 | 119.0° | 118.8° |
| C02 | C01 | N05 | H23 | 119.0° | 118.9° |
| C02 | C01 | N05 | C04 | 26.3° | 24.0° |
| C02 | C01 | N05 | C06 | 174.9° | 146.3° |
| C01 | C02 | C03 | C15 | 167.2° | 154.0° |
| C02 | C01 | H24 | H23 | 122.8° | 122.4° |
| C01 | C02 | H25 | H26 | 124.5° | 123.8° |
| C01 | C02 | C03 | H27 | 69.6° | 82.8° |
| C02 | C03 | C04 | C15 | 127.1° | 118.4° |
| C02 | C03 | C04 | H27 | 114.1° | 118.4° |
| C03 | C02 | C01 | N05 | 43.8° | 37.0° |
| C02 | C03 | C04 | N05 | 29.5° | 22.3° |
| C02 | C03 | C04 | C12 | 98.9° | 97.1° |
| C02 | C03 | C15 | H27 | 123.3° | 123.2° |
| C02 | C03 | C15 | O16 | 155.0° | 23.8° |
| C02 | C03 | C15 | O17 | 28.0° | 156.2° |
| C03 | C02 | C01 | H24 | 75.2° | 81.7° |
| C03 | C02 | C01 | H23 | 162.9° | 155.9° |
| C03 | C02 | H25 | H26 | 124.5° | 123.9° |
| C02 | C03 | C04 | H28 | 142.4° | 141.7° |
| C03 | C04 | N05 | C01 | 2.1° | 0.9° |
| C03 | C04 | N05 | C12 | 131.6° | 119.4° |
| C03 | C04 | N05 | H28 | 112.7° | 119.5° |
| C03 | C04 | N05 | C06 | 137.6° | 123.2° |
| C03 | C04 | C12 | H28 | 118.9° | 121.3° |
| C03 | C04 | C12 | O13 | 111.7° | 179.3° |
| C04 | C03 | C15 | H27 | 119.0° | 123.2° |
| C04 | C03 | C15 | O16 | 87.4° | 89.8° |
| C04 | C03 | C15 | O17 | 89.7° | 90.2° |
| C04 | C03 | C02 | H25 | 73.8° | 82.4° |
| C04 | C03 | C02 | H26 | 163.1° | 153.8° |
| C03 | C04 | C12 | H34 | 129.0° | 59.2° |
| C03 | C04 | C12 | H35 | 7.6° | 60.7° |
| C01 | N05 | C04 | C06 | 139.8° | 122.3° |
| C01 | N05 | C06 | C07 | 165.1° | 24.0° |
| C01 | N05 | C06 | C11 | 14.5° | 156.4° |
| C01 | N05 | C04 | C12 | 129.4° | 120.3° |
| N05 | C01 | H24 | H23 | 122.8° | 122.3° |
| N05 | C01 | C02 | H25 | 74.6° | 81.1° |
| N05 | C01 | C02 | H26 | 162.2° | 155.2° |
| C01 | N05 | C04 | H28 | 114.9° | 118.6° |
| C04 | N05 | C06 | C07 | 26.6° | 144.8° |
| C04 | N05 | C06 | C11 | 153.0° | 35.5° |
| N05 | C04 | C12 | H28 | 116.1° | 121.0° |
| N05 | C04 | C12 | O13 | 123.4° | 61.6° |
| N05 | C04 | C03 | C15 | 156.6° | 140.7° |
| C04 | N05 | C01 | H24 | 92.7° | 94.7° |
| C04 | N05 | C01 | H23 | 145.4° | 143.0° |
| N05 | C04 | C03 | H27 | 84.6° | 96.1° |
| N05 | C04 | C12 | H34 | 4.1° | 58.5° |
| N05 | C04 | C12 | H35 | 117.3° | 178.4° |
| N05 | C06 | C07 | C11 | 179.7° | 179.7° |
| N05 | C06 | C07 | C08 | 179.9° | 179.7° |
| N05 | C06 | C11 | C10 | 179.5° | 179.7° |
| C06 | N05 | C04 | C12 | 90.8° | 117.4° |
| C06 | N05 | C01 | H24 | 55.9° | 27.5° |
| C06 | N05 | C01 | H23 | 66.0° | 94.8° |
| C06 | N05 | C04 | H28 | 24.9° | 3.7° |
| N05 | C06 | C07 | H29 | 0.1° | 0.3° |
| N05 | C06 | C11 | H33 | 0.5° | 0.3° |
| C06 | C07 | C08 | H29 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.7° | 0.0° |
| C07 | C06 | C11 | C10 | 0.1° | 0.1° |
| C07 | C06 | C11 | H33 | 179.8° | 180.0° |
| C06 | C07 | C08 | H30 | 179.4° | 180.0° |
| C07 | C08 | C09 | H30 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.3° | 0.1° |
| C08 | C07 | C06 | C11 | 0.5° | 0.0° |
| C07 | C08 | C09 | H31 | 179.7° | 180.0° |
| C08 | C09 | C10 | H31 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C09 | C08 | C07 | H29 | 179.4° | 180.0° |
| C08 | C09 | C10 | H32 | 179.7° | 180.0° |
| C09 | C10 | C11 | C06 | 0.5° | 0.0° |
| C09 | C10 | C11 | H32 | 180.0° | 180.0° |
| C09 | C10 | C11 | H33 | 179.4° | 180.0° |
| C10 | C09 | C08 | H30 | 179.8° | 179.9° |
| C06 | C11 | C10 | H33 | 180.0° | 180.0° |
| C11 | C06 | C07 | H29 | 179.6° | 180.0° |
| C06 | C11 | C10 | H32 | 179.5° | 180.0° |
| C11 | C10 | C09 | H31 | 179.7° | 180.0° |
| C04 | C12 | O13 | H34 | 119.3° | 120.1° |
| C04 | C12 | O13 | H35 | 119.3° | 120.0° |
| C04 | C12 | O13 | C14 | 154.1° | 180.0° |
| C12 | C04 | C03 | C15 | 28.2° | 21.3° |
| C12 | C04 | C03 | H27 | 147.0° | 144.5° |
| C04 | C12 | H34 | H35 | 122.0° | 120.0° |
| C12 | O13 | C14 | C18 | 14.0° | 180.0° |
| C12 | O13 | C14 | C22 | 168.1° | 0.5° |
| O13 | C12 | C04 | H28 | 7.2° | 59.5° |
| O13 | C12 | H34 | H35 | 122.0° | 120.0° |
| O13 | C14 | C18 | C22 | 177.9° | 179.5° |
| O13 | C14 | C18 | C19 | 177.8° | 180.0° |
| O13 | C14 | C22 | C21 | 178.3° | 180.0° |
| O13 | C14 | C18 | H37 | 2.2° | 0.3° |
| O13 | C14 | C22 | H41 | 1.7° | 0.2° |
| C14 | O13 | C12 | H34 | 34.8° | 60.0° |
| C14 | O13 | C12 | H35 | 86.6° | 60.0° |
| C03 | C15 | O16 | O17 | 177.0° | 180.0° |
| C15 | C03 | C02 | H25 | 48.8° | 35.9° |
| C15 | C03 | C02 | H26 | 74.4° | 87.9° |
| C15 | C03 | C04 | H28 | 90.5° | 99.9° |
| C03 | C15 | O17 | H1 | 177.0° | 180.0° |
| O16 | C15 | C03 | H27 | 31.6° | 147.0° |
| O16 | C15 | O17 | H1 | 0.0° | 0.0° |
| O17 | C15 | C03 | H27 | 151.3° | 33.0° |
| C14 | C18 | C19 | H37 | 180.0° | 179.7° |
| C14 | C18 | C19 | C20 | 0.5° | 0.2° |
| C18 | C14 | C22 | C21 | 0.4° | 0.5° |
| C14 | C18 | C19 | H38 | 179.5° | 179.7° |
| C18 | C14 | C22 | H41 | 179.6° | 179.7° |
| C18 | C19 | C20 | H38 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | C14 | C22 | 0.1° | 0.5° |
| C18 | C19 | C20 | H39 | 179.7° | 180.0° |
| C19 | C20 | C21 | H39 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | H37 | 179.5° | 180.0° |
| C19 | C20 | C21 | H40 | 179.8° | 180.0° |
| C20 | C21 | C22 | C14 | 0.6° | 0.3° |
| C20 | C21 | C22 | H40 | 180.0° | 180.0° |
| C21 | C20 | C19 | H38 | 179.7° | 180.0° |
| C20 | C21 | C22 | H41 | 179.4° | 180.0° |
| C14 | C22 | C21 | H41 | 180.0° | 179.7° |
| C22 | C14 | C18 | H37 | 179.9° | 179.7° |
| C14 | C22 | C21 | H40 | 179.4° | 179.7° |
| C22 | C21 | C20 | H39 | 179.8° | 180.0° |
| H24 | C01 | C02 | H25 | 166.4° | 160.2° |
| H24 | C01 | C02 | H26 | 43.2° | 36.4° |
| H23 | C01 | C02 | H25 | 44.4° | 37.8° |
| H23 | C01 | C02 | H26 | 78.7° | 86.0° |
| H25 | C02 | C03 | H27 | 172.0° | 159.1° |
| H26 | C02 | C03 | H27 | 48.9° | 35.3° |
| H28 | C04 | C03 | H27 | 28.3° | 23.3° |
| H28 | C04 | C12 | H34 | 112.1° | 179.5° |
| H28 | C04 | C12 | H35 | 126.5° | 60.5° |
| H29 | C07 | C08 | H30 | 0.6° | 0.0° |
| H32 | C10 | C11 | H33 | 0.6° | 0.0° |
| H32 | C10 | C09 | H31 | 0.3° | 0.1° |
| H37 | C18 | C19 | H38 | 0.5° | 0.0° |
| H38 | C19 | C20 | H39 | 0.3° | 0.1° |
| H39 | C20 | C21 | H40 | 0.2° | 0.1° |
| H40 | C21 | C22 | H41 | 0.6° | 0.0° |
| H30 | C08 | C09 | H31 | 0.2° | 0.0° |
