WI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C04 | doub | 1.21Å | 1.19Å | |
| O29 | C07 | doub | 1.22Å | 1.19Å | |
| O26 | C17 | doub | 1.22Å | 1.20Å | |
| C04 | C03 | sing | 1.52Å | 1.52Å | |
| C04 | C05 | sing | 1.47Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C07 | C05 | sing | 1.47Å | 1.51Å | |
| C07 | C08 | sing | 1.48Å | 1.51Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N16 | sing | 1.46Å | 1.45Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C13 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.32Å | |
| C17 | C12 | sing | 1.48Å | 1.35Å | |
| C05 | C06 | doub | 1.37Å | 1.33Å | |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.37Å | Aromatic |
| N16 | C15 | sing | 1.34Å | 1.35Å | |
| C12 | C11 | doub | 1.42Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C06 | C01 | sing | 1.50Å | 1.53Å | |
| C06 | O30 | sing | 1.34Å | 1.40Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | O25 | doub | 1.21Å | 1.19Å | |
| C15 | N14 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | N14 | sing | 1.38Å | 1.36Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C28 | sing | 1.51Å | 1.54Å | |
| N14 | C27 | sing | 1.47Å | 1.46Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| O30 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C04 | C03 | 118.7° | 121.2° |
| O31 | C04 | C05 | 122.8° | 121.2° |
| O29 | C07 | C05 | 118.0° | 120.0° |
| O29 | C07 | C08 | 111.7° | 120.0° |
| O26 | C17 | N16 | 120.0° | 120.8° |
| O26 | C17 | C12 | 119.7° | 120.7° |
| C03 | C04 | C05 | 118.5° | 117.7° |
| C04 | C03 | C02 | 109.9° | 107.5° |
| C04 | C03 | H13 | 109.3° | 109.8° |
| C04 | C03 | H14 | 109.3° | 109.9° |
| C04 | C05 | C07 | 116.9° | 120.0° |
| C04 | C05 | C06 | 120.9° | 120.0° |
| C03 | C02 | C01 | 110.2° | 109.2° |
| C03 | C02 | H11 | 109.3° | 109.5° |
| C03 | C02 | H12 | 109.3° | 109.5° |
| C02 | C03 | H13 | 109.3° | 109.9° |
| C02 | C03 | H14 | 109.4° | 109.9° |
| C05 | C07 | C08 | 130.3° | 120.0° |
| C07 | C05 | C06 | 121.7° | 120.0° |
| C07 | C08 | C13 | 118.4° | 120.3° |
| C07 | C08 | C09 | 121.6° | 120.4° |
| C23 | C24 | C19 | 120.1° | 120.0° |
| C24 | C23 | C22 | 119.3° | 120.0° |
| C23 | C24 | H5 | 120.0° | 120.0° |
| C24 | C23 | H20 | 120.3° | 120.0° |
| C24 | C19 | C18 | 116.5° | 120.0° |
| C24 | C19 | C20 | 120.8° | 120.0° |
| C19 | C24 | H5 | 120.0° | 120.0° |
| N16 | C18 | C19 | 122.1° | 109.5° |
| C18 | N16 | C17 | 118.5° | 120.1° |
| C18 | N16 | C15 | 122.6° | 119.9° |
| N16 | C18 | H18 | 106.2° | 109.5° |
| N16 | C18 | H19 | 106.2° | 109.5° |
| C18 | C19 | C20 | 122.6° | 120.0° |
| C19 | C18 | H18 | 106.2° | 109.4° |
| C19 | C18 | H19 | 106.2° | 109.5° |
| C08 | C13 | C12 | 120.1° | 119.3° |
| C13 | C08 | C09 | 119.6° | 119.3° |
| C08 | C13 | H1 | 119.9° | 120.3° |
| C13 | C12 | C17 | 114.8° | 120.5° |
| C13 | C12 | C11 | 122.4° | 120.9° |
| C12 | C13 | H1 | 120.0° | 120.4° |
| N16 | C17 | C12 | 120.2° | 118.5° |
| C17 | N16 | C15 | 118.7° | 120.0° |
| C17 | C12 | C11 | 122.8° | 118.6° |
| C05 | C06 | C01 | 119.7° | 122.6° |
| C05 | C06 | O30 | 120.4° | 118.8° |
| C23 | C22 | C21 | 120.5° | 120.0° |
| C23 | C22 | H4 | 119.8° | 120.0° |
| C22 | C23 | H20 | 120.4° | 120.0° |
| C08 | C09 | C10 | 121.1° | 121.3° |
| C08 | C09 | H17 | 119.4° | 119.9° |
| N16 | C15 | O25 | 119.7° | 119.2° |
| N16 | C15 | N14 | 122.0° | 121.7° |
| C12 | C11 | C10 | 116.4° | 117.9° |
| C12 | C11 | N14 | 115.8° | 115.3° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C19 | C20 | H2 | 120.5° | 120.0° |
| C02 | C01 | C06 | 110.1° | 111.0° |
| C02 | C01 | H9 | 109.3° | 109.1° |
| C02 | C01 | H10 | 109.3° | 109.2° |
| C01 | C02 | H11 | 109.3° | 109.5° |
| C01 | C02 | H12 | 109.3° | 109.6° |
| C01 | C06 | O30 | 118.1° | 118.6° |
| C06 | C01 | H9 | 109.3° | 109.1° |
| C06 | C01 | H10 | 109.3° | 109.1° |
| C06 | O30 | H24 | 109.5° | 117.0° |
| C09 | C10 | C11 | 120.4° | 120.3° |
| C09 | C10 | C28 | 111.8° | 116.0° |
| C10 | C09 | H17 | 119.5° | 118.7° |
| O25 | C15 | N14 | 118.2° | 119.1° |
| C15 | N14 | C11 | 120.4° | 120.6° |
| C15 | N14 | C27 | 111.3° | 116.0° |
| C10 | C11 | N14 | 127.8° | 126.7° |
| C11 | C10 | C28 | 127.9° | 123.7° |
| C11 | N14 | C27 | 128.3° | 123.2° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C22 | C21 | H3 | 119.8° | 120.0° |
| C21 | C22 | H4 | 119.8° | 120.0° |
| C21 | C20 | H2 | 120.5° | 120.0° |
| C20 | C21 | H3 | 119.8° | 120.0° |
| C10 | C28 | H6 | 109.5° | 109.4° |
| C10 | C28 | H7 | 109.4° | 109.5° |
| C10 | C28 | H8 | 109.4° | 109.4° |
| N14 | C27 | H21 | 109.5° | 109.5° |
| N14 | C27 | H22 | 109.5° | 109.5° |
| N14 | C27 | H23 | 109.5° | 109.4° |
| H6 | C28 | H7 | 109.4° | 109.5° |
| H6 | C28 | H8 | 109.5° | 109.4° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.2° |
| H11 | C02 | H12 | 109.5° | 109.5° |
| H13 | C03 | H14 | 109.5° | 109.8° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.4° | 109.5° |
| H21 | C27 | H23 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C04 | C03 | C05 | 179.8° | 179.9° |
| O31 | C04 | C03 | C02 | 153.5° | 137.3° |
| O31 | C04 | C05 | C07 | 10.9° | 11.9° |
| O31 | C04 | C05 | C06 | 177.3° | 168.1° |
| O31 | C04 | C03 | H13 | 86.4° | 103.2° |
| O31 | C04 | C03 | H14 | 33.5° | 17.7° |
| O29 | C07 | C05 | C04 | 4.6° | 113.2° |
| O29 | C07 | C05 | C08 | 177.9° | 179.9° |
| O29 | C07 | C08 | C13 | 73.9° | 4.6° |
| O29 | C07 | C05 | C06 | 176.4° | 66.8° |
| O29 | C07 | C08 | C09 | 99.7° | 176.3° |
| O26 | C17 | N16 | C18 | 5.2° | 6.8° |
| O26 | C17 | C12 | C13 | 1.4° | 5.4° |
| O26 | C17 | N16 | C12 | 177.0° | 179.9° |
| O26 | C17 | N16 | C15 | 180.0° | 172.1° |
| O26 | C17 | C12 | C11 | 178.8° | 174.6° |
| C04 | C03 | C02 | H13 | 120.1° | 119.5° |
| C04 | C03 | C02 | H14 | 120.1° | 119.6° |
| C03 | C04 | C05 | C07 | 169.4° | 168.2° |
| C03 | C04 | C05 | C06 | 2.5° | 11.8° |
| C04 | C03 | C02 | C01 | 55.6° | 63.3° |
| C04 | C03 | C02 | H11 | 175.7° | 176.8° |
| C04 | C03 | C02 | H12 | 64.5° | 56.8° |
| C04 | C03 | H13 | H14 | 119.8° | 120.9° |
| C05 | C04 | C03 | C02 | 26.2° | 42.7° |
| C04 | C05 | C07 | C06 | 171.8° | 180.0° |
| C04 | C05 | C07 | C08 | 177.5° | 66.7° |
| C04 | C05 | C06 | C01 | 8.3° | 0.6° |
| C04 | C05 | C06 | O30 | 156.2° | 179.5° |
| C05 | C04 | C03 | H13 | 93.8° | 76.9° |
| C05 | C04 | C03 | H14 | 146.3° | 162.2° |
| C03 | C02 | C01 | H11 | 120.1° | 119.9° |
| C03 | C02 | C01 | H12 | 120.1° | 120.0° |
| C03 | C02 | C01 | C06 | 61.9° | 53.5° |
| C03 | C02 | C01 | H9 | 58.2° | 173.8° |
| C03 | C02 | C01 | H10 | 178.0° | 66.9° |
| C03 | C02 | H11 | H12 | 119.7° | 120.1° |
| C02 | C03 | H13 | H14 | 119.8° | 121.0° |
| C05 | C07 | C08 | C13 | 108.1° | 175.4° |
| C05 | C07 | C08 | C09 | 78.3° | 3.7° |
| C07 | C05 | C06 | C01 | 163.2° | 179.3° |
| C07 | C05 | C06 | O30 | 32.3° | 0.6° |
| C07 | C08 | C13 | C09 | 173.7° | 179.1° |
| C07 | C08 | C13 | C12 | 175.4° | 178.4° |
| C08 | C07 | C05 | C06 | 5.7° | 113.3° |
| C07 | C08 | C09 | C10 | 175.5° | 178.2° |
| C07 | C08 | C13 | H1 | 4.6° | 1.5° |
| C07 | C08 | C09 | H17 | 4.5° | 1.7° |
| C23 | C24 | C19 | H5 | 180.0° | 179.2° |
| C23 | C24 | C19 | C18 | 179.5° | 180.0° |
| C24 | C23 | C22 | H20 | 180.0° | 179.2° |
| C23 | C24 | C19 | C20 | 0.8° | 0.6° |
| C24 | C23 | C22 | C21 | 0.0° | 0.5° |
| C24 | C23 | C22 | H4 | 180.0° | 179.5° |
| C24 | C19 | C18 | N16 | 156.3° | 90.0° |
| C24 | C19 | C18 | C20 | 178.7° | 179.4° |
| C19 | C24 | C23 | C22 | 0.3° | 0.8° |
| C24 | C19 | C20 | C21 | 1.0° | 0.0° |
| C24 | C19 | C20 | H2 | 179.0° | 179.8° |
| C24 | C19 | C18 | H18 | 81.9° | 150.0° |
| C24 | C19 | C18 | H19 | 34.6° | 30.0° |
| C19 | C24 | C23 | H20 | 179.7° | 180.0° |
| N16 | C18 | C19 | H18 | 121.8° | 120.0° |
| N16 | C18 | C19 | H19 | 121.7° | 120.1° |
| C18 | N16 | C17 | C15 | 174.8° | 178.9° |
| C18 | N16 | C17 | C12 | 177.8° | 173.3° |
| N16 | C18 | C19 | C20 | 24.9° | 89.4° |
| C18 | N16 | C15 | O25 | 4.3° | 4.5° |
| C18 | N16 | C15 | N14 | 177.7° | 172.1° |
| N16 | C18 | H18 | H19 | 114.3° | 120.1° |
| C19 | C18 | N16 | C17 | 115.0° | 90.0° |
| C19 | C18 | N16 | C15 | 70.4° | 91.1° |
| C18 | C19 | C20 | C21 | 179.6° | 179.4° |
| C18 | C19 | C20 | H2 | 0.3° | 0.4° |
| C18 | C19 | C24 | H5 | 0.5° | 0.8° |
| C19 | C18 | H18 | H19 | 114.3° | 119.9° |
| C08 | C13 | C12 | H1 | 180.0° | 179.9° |
| C08 | C13 | C12 | C17 | 179.8° | 175.5° |
| C08 | C13 | C12 | C11 | 0.5° | 4.5° |
| C13 | C08 | C09 | C10 | 2.0° | 2.6° |
| C13 | C08 | C09 | H17 | 178.0° | 177.5° |
| C13 | C12 | C17 | N16 | 178.4° | 174.7° |
| C13 | C12 | C17 | C11 | 179.8° | 180.0° |
| C12 | C13 | C08 | C09 | 1.6° | 2.4° |
| C13 | C12 | C11 | C10 | 0.4° | 11.1° |
| C13 | C12 | C11 | N14 | 179.7° | 169.0° |
| N16 | C17 | C12 | C11 | 1.8° | 5.3° |
| C17 | N16 | C15 | O25 | 179.0° | 176.6° |
| C17 | N16 | C15 | N14 | 3.1° | 6.8° |
| C17 | N16 | C18 | H18 | 123.2° | 30.0° |
| C17 | N16 | C18 | H19 | 6.7° | 150.0° |
| C12 | C17 | N16 | C15 | 3.0° | 7.8° |
| C17 | C12 | C11 | C10 | 179.4° | 168.8° |
| C17 | C12 | C11 | N14 | 0.5° | 11.1° |
| C17 | C12 | C13 | H1 | 0.2° | 4.6° |
| C05 | C06 | C01 | C02 | 37.8° | 22.2° |
| C05 | C06 | C01 | O30 | 164.9° | 179.9° |
| C05 | C06 | C01 | H9 | 82.3° | 142.5° |
| C05 | C06 | C01 | H10 | 157.9° | 98.3° |
| C05 | C06 | O30 | H24 | 180.0° | 5.0° |
| C23 | C22 | C21 | H4 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | H3 | 179.8° | 180.0° |
| C22 | C23 | C24 | H5 | 179.7° | 180.0° |
| C08 | C09 | C10 | H17 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 1.2° | 4.3° |
| C08 | C09 | C10 | C28 | 178.9° | 177.4° |
| C09 | C08 | C13 | H1 | 178.4° | 177.7° |
| N16 | C15 | O25 | N14 | 178.0° | 176.7° |
| N16 | C15 | N14 | C11 | 1.9° | 25.0° |
| N16 | C15 | N14 | C27 | 178.3° | 150.6° |
| C15 | N16 | C18 | H18 | 51.4° | 148.9° |
| C15 | N16 | C18 | H19 | 167.9° | 28.9° |
| C12 | C11 | C10 | C09 | 0.0° | 10.9° |
| C12 | C11 | N14 | C15 | 0.6° | 26.0° |
| C12 | C11 | C10 | N14 | 179.9° | 179.9° |
| C12 | C11 | C10 | C28 | 179.9° | 170.9° |
| C12 | C11 | N14 | C27 | 179.7° | 149.3° |
| C11 | C12 | C13 | H1 | 179.6° | 175.4° |
| C19 | C20 | C21 | C22 | 0.7° | 0.3° |
| C19 | C20 | C21 | H2 | 180.0° | 179.8° |
| C19 | C20 | C21 | H3 | 179.3° | 179.8° |
| C20 | C19 | C24 | H5 | 179.3° | 179.8° |
| C20 | C19 | C18 | H18 | 96.8° | 30.6° |
| C20 | C19 | C18 | H19 | 146.7° | 150.6° |
| C02 | C01 | C06 | H9 | 120.1° | 120.4° |
| C02 | C01 | C06 | H10 | 120.1° | 120.4° |
| C02 | C01 | C06 | O30 | 127.0° | 157.9° |
| C02 | C01 | H9 | H10 | 119.7° | 119.3° |
| C01 | C02 | H11 | H12 | 119.7° | 120.2° |
| C01 | C02 | C03 | H13 | 64.4° | 56.2° |
| C01 | C02 | C03 | H14 | 175.7° | 177.2° |
| C06 | C01 | H9 | H10 | 119.7° | 119.2° |
| C06 | C01 | C02 | H11 | 178.0° | 173.4° |
| C06 | C01 | C02 | H12 | 58.2° | 66.5° |
| C01 | C06 | O30 | H24 | 15.3° | 175.1° |
| O30 | C06 | C01 | H9 | 112.9° | 37.6° |
| O30 | C06 | C01 | H10 | 6.9° | 81.7° |
| C09 | C10 | C11 | C28 | 179.9° | 178.2° |
| C09 | C10 | C11 | N14 | 180.0° | 169.2° |
| C09 | C10 | C28 | H6 | 90.0° | 90.0° |
| C09 | C10 | C28 | H7 | 150.0° | 150.0° |
| C09 | C10 | C28 | H8 | 30.1° | 29.9° |
| O25 | C15 | N14 | C11 | 179.9° | 158.4° |
| O25 | C15 | N14 | C27 | 0.4° | 26.0° |
| C15 | N14 | C11 | C10 | 179.3° | 153.9° |
| C15 | N14 | C11 | C27 | 179.7° | 175.3° |
| C15 | N14 | C27 | H21 | 180.0° | 0.0° |
| C15 | N14 | C27 | H22 | 60.0° | 120.0° |
| C15 | N14 | C27 | H23 | 60.0° | 120.1° |
| C10 | C11 | N14 | C27 | 0.4° | 30.8° |
| C11 | C10 | C28 | H6 | 89.9° | 88.3° |
| C11 | C10 | C28 | H7 | 30.1° | 31.8° |
| C11 | C10 | C28 | H8 | 150.1° | 151.8° |
| C11 | C10 | C09 | H17 | 178.8° | 175.6° |
| N14 | C11 | C10 | C28 | 0.1° | 9.0° |
| C11 | N14 | C27 | H21 | 0.3° | 175.5° |
| C11 | N14 | C27 | H22 | 119.7° | 64.5° |
| C11 | N14 | C27 | H23 | 120.3° | 55.4° |
| C22 | C21 | C20 | H3 | 180.0° | 179.9° |
| C22 | C21 | C20 | H2 | 179.3° | 179.9° |
| C21 | C22 | C23 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | H4 | 179.8° | 180.0° |
| C10 | C28 | H6 | H7 | 120.0° | 120.0° |
| C10 | C28 | H6 | H8 | 120.0° | 119.9° |
| C10 | C28 | H7 | H8 | 120.0° | 120.0° |
| C28 | C10 | C09 | H17 | 1.1° | 2.7° |
| N14 | C27 | H21 | H22 | 120.0° | 120.0° |
| N14 | C27 | H21 | H23 | 120.0° | 120.0° |
| N14 | C27 | H22 | H23 | 120.0° | 119.9° |
| H2 | C20 | C21 | H3 | 0.7° | 0.0° |
| H3 | C21 | C22 | H4 | 0.2° | 0.0° |
| H4 | C22 | C23 | H20 | 0.0° | 0.3° |
| H5 | C24 | C23 | H20 | 0.3° | 0.8° |
| H6 | C28 | H7 | H8 | 120.0° | 120.0° |
| H9 | C01 | C02 | H11 | 61.9° | 66.3° |
| H9 | C01 | C02 | H12 | 178.3° | 53.8° |
| H10 | C01 | C02 | H11 | 57.9° | 53.0° |
| H10 | C01 | C02 | H12 | 61.9° | 173.1° |
| H11 | C02 | C03 | H13 | 55.7° | 63.7° |
| H11 | C02 | C03 | H14 | 64.2° | 57.3° |
| H12 | C02 | C03 | H13 | 175.5° | 176.3° |
| H12 | C02 | C03 | H14 | 55.6° | 62.8° |
| H21 | C27 | H22 | H23 | 120.0° | 120.0° |
