WI8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.34Å | 1.37Å | |
| C02 | C03 | sing | 1.51Å | 1.45Å | |
| C03 | C04 | sing | 1.55Å | 1.57Å | |
| C01 | C05 | sing | 1.51Å | 1.46Å | |
| C04 | C05 | sing | 1.54Å | 1.57Å | |
| C01 | C06 | sing | 1.48Å | 1.48Å | |
| C02 | C07 | sing | 1.48Å | 1.48Å | |
| C06 | N08 | sing | 1.35Å | 1.38Å | |
| C06 | O09 | doub | 1.22Å | 1.24Å | |
| C07 | O10 | doub | 1.21Å | 1.26Å | |
| C07 | O11 | sing | 1.35Å | 1.27Å | |
| C12 | C13 | doub | 1.39Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| N08 | C15 | sing | 1.39Å | 1.40Å | |
| C14 | C15 | doub | 1.39Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.44Å | |
| C18 | N19 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C20 | sing | 1.34Å | 1.37Å | Aromatic |
| C20 | N21 | doub | 1.30Å | 1.33Å | Aromatic |
| C18 | O22 | sing | 1.34Å | 1.38Å | Aromatic |
| N21 | O22 | sing | 1.21Å | 1.37Å | Aromatic |
| C20 | C23 | sing | 1.51Å | 1.49Å | |
| C13 | BR24 | sing | 1.89Å | 1.85Å | |
| C23 | C25 | sing | 1.53Å | 1.48Å | |
| C23 | C26 | sing | 1.53Å | 1.47Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C04 | H29 | sing | 1.09Å | 1.10Å | |
| C04 | H30 | sing | 1.09Å | 1.10Å | |
| C05 | H31 | sing | 1.09Å | 1.10Å | |
| C05 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H37 | sing | 1.08Å | 1.08Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C03 | H28 | sing | 1.09Å | 1.10Å | |
| C03 | H27 | sing | 1.09Å | 1.10Å | |
| N08 | H33 | sing | 0.97Å | 1.00Å | |
| O11 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H35 | sing | 1.08Å | 1.08Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.3° | 110.6° |
| C02 | C01 | C05 | 111.8° | 110.5° |
| C02 | C01 | C06 | 122.5° | 124.8° |
| C01 | C02 | C07 | 123.7° | 124.7° |
| C02 | C03 | C04 | 103.9° | 104.9° |
| C03 | C02 | C07 | 123.8° | 124.7° |
| C02 | C03 | H28 | 110.9° | 110.4° |
| C02 | C03 | H27 | 110.9° | 110.4° |
| C03 | C04 | C05 | 102.8° | 101.9° |
| C03 | C04 | H29 | 111.1° | 110.9° |
| C03 | C04 | H30 | 111.1° | 111.0° |
| C04 | C03 | H28 | 110.9° | 110.3° |
| C04 | C03 | H27 | 110.8° | 110.3° |
| C01 | C05 | C04 | 103.7° | 104.9° |
| C05 | C01 | C06 | 125.6° | 124.8° |
| C01 | C05 | H31 | 110.9° | 110.4° |
| C01 | C05 | H32 | 110.9° | 110.3° |
| C05 | C04 | H29 | 111.1° | 110.9° |
| C05 | C04 | H30 | 111.1° | 111.0° |
| C04 | C05 | H31 | 110.9° | 110.4° |
| C04 | C05 | H32 | 110.9° | 110.3° |
| C01 | C06 | N08 | 112.2° | 120.0° |
| C01 | C06 | O09 | 124.3° | 120.0° |
| C02 | C07 | O10 | 125.8° | 120.0° |
| C02 | C07 | O11 | 112.8° | 120.0° |
| N08 | C06 | O09 | 123.5° | 120.0° |
| C06 | N08 | C15 | 129.8° | 120.0° |
| C06 | N08 | H33 | 115.1° | 120.0° |
| O10 | C07 | O11 | 121.4° | 120.0° |
| C07 | O11 | H1 | 109.5° | 117.0° |
| C12 | C13 | C14 | 127.0° | 120.3° |
| C13 | C12 | C17 | 120.5° | 120.3° |
| C12 | C13 | BR24 | 110.6° | 119.8° |
| C13 | C12 | H35 | 119.8° | 119.8° |
| C13 | C14 | C15 | 113.7° | 120.1° |
| C14 | C13 | BR24 | 122.3° | 119.8° |
| C13 | C14 | H36 | 123.2° | 119.9° |
| N08 | C15 | C14 | 118.4° | 120.2° |
| N08 | C15 | C16 | 121.1° | 120.1° |
| C15 | N08 | H33 | 115.1° | 120.0° |
| C14 | C15 | C16 | 120.5° | 119.7° |
| C15 | C14 | H36 | 123.1° | 120.0° |
| C15 | C16 | C17 | 122.5° | 119.6° |
| C15 | C16 | C18 | 126.0° | 120.2° |
| C12 | C17 | C16 | 115.8° | 120.0° |
| C12 | C17 | H37 | 122.1° | 120.0° |
| C17 | C12 | H35 | 119.7° | 119.9° |
| C17 | C16 | C18 | 111.4° | 120.2° |
| C16 | C17 | H37 | 122.1° | 120.0° |
| C16 | C18 | N19 | 127.3° | 126.7° |
| C16 | C18 | O22 | 122.2° | 126.7° |
| C18 | N19 | C20 | 106.3° | 105.6° |
| N19 | C18 | O22 | 110.5° | 106.6° |
| N19 | C20 | N21 | 109.3° | 107.7° |
| N19 | C20 | C23 | 125.9° | 126.2° |
| C20 | N21 | O22 | 108.9° | 110.5° |
| N21 | C20 | C23 | 124.8° | 126.2° |
| C18 | O22 | N21 | 105.0° | 109.7° |
| C20 | C23 | C25 | 115.7° | 117.5° |
| C20 | C23 | C26 | 112.2° | 117.5° |
| C20 | C23 | H38 | 118.2° | 115.6° |
| C25 | C23 | C26 | 61.1° | 60.0° |
| C23 | C25 | C26 | 59.2° | 60.0° |
| C25 | C23 | H38 | 118.4° | 117.5° |
| C23 | C25 | H40 | 120.1° | 117.5° |
| C23 | C25 | H39 | 120.1° | 117.5° |
| C23 | C26 | C25 | 59.7° | 60.0° |
| C26 | C23 | H38 | 118.6° | 117.5° |
| C23 | C26 | H42 | 120.0° | 117.6° |
| C23 | C26 | H41 | 120.1° | 117.5° |
| C26 | C25 | H40 | 120.1° | 117.6° |
| C26 | C25 | H39 | 120.1° | 117.5° |
| C25 | C26 | H42 | 120.0° | 117.5° |
| C25 | C26 | H41 | 120.1° | 117.4° |
| H29 | C04 | H30 | 109.5° | 110.8° |
| H31 | C05 | H32 | 109.5° | 110.4° |
| H40 | C25 | H39 | 109.5° | 115.5° |
| H42 | C26 | H41 | 109.5° | 115.6° |
| H28 | C03 | H27 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 174.6° | 180.0° |
| C01 | C02 | C03 | C04 | 15.2° | 16.7° |
| C02 | C01 | C05 | C06 | 177.4° | 179.7° |
| C02 | C01 | C05 | C04 | 13.8° | 16.7° |
| C02 | C01 | C06 | N08 | 171.7° | 75.1° |
| C02 | C01 | C06 | O09 | 6.2° | 105.0° |
| C01 | C02 | C07 | O10 | 87.4° | 5.0° |
| C01 | C02 | C07 | O11 | 95.5° | 175.0° |
| C02 | C01 | C05 | H31 | 105.3° | 102.2° |
| C02 | C01 | C05 | H32 | 132.9° | 135.6° |
| C01 | C02 | C03 | H28 | 134.3° | 135.5° |
| C01 | C02 | C03 | H27 | 103.9° | 102.1° |
| C02 | C03 | C04 | H28 | 119.1° | 118.9° |
| C02 | C03 | C04 | H27 | 119.1° | 118.8° |
| C03 | C02 | C01 | C05 | 0.9° | 0.0° |
| C02 | C03 | C04 | C05 | 22.1° | 25.3° |
| C03 | C02 | C01 | C06 | 176.5° | 179.7° |
| C03 | C02 | C07 | O10 | 98.6° | 175.0° |
| C03 | C02 | C07 | O11 | 78.5° | 5.0° |
| C02 | C03 | C04 | H29 | 96.8° | 143.4° |
| C02 | C03 | C04 | H30 | 141.1° | 92.9° |
| C02 | C03 | H28 | H27 | 122.6° | 122.3° |
| C03 | C04 | C05 | C01 | 21.5° | 25.3° |
| C03 | C04 | C05 | H29 | 118.9° | 118.1° |
| C03 | C04 | C05 | H30 | 119.0° | 118.2° |
| C04 | C03 | C02 | C07 | 170.2° | 163.3° |
| C03 | C04 | H29 | H30 | 123.1° | 123.7° |
| C03 | C04 | C05 | H31 | 97.6° | 93.6° |
| C03 | C04 | C05 | H32 | 140.6° | 144.1° |
| C04 | C03 | H28 | H27 | 122.6° | 122.2° |
| C01 | C05 | C04 | H31 | 119.1° | 118.9° |
| C01 | C05 | C04 | H32 | 119.1° | 118.8° |
| C05 | C01 | C02 | C07 | 175.5° | 179.9° |
| C05 | C01 | C06 | N08 | 5.4° | 105.3° |
| C05 | C01 | C06 | O09 | 176.7° | 74.7° |
| C01 | C05 | C04 | H29 | 97.4° | 143.5° |
| C01 | C05 | C04 | H30 | 140.5° | 92.9° |
| C01 | C05 | H31 | H32 | 122.7° | 122.2° |
| C04 | C05 | C01 | C06 | 168.8° | 163.6° |
| C05 | C04 | H29 | H30 | 123.1° | 123.8° |
| C04 | C05 | H31 | H32 | 122.6° | 122.3° |
| C05 | C04 | C03 | H28 | 141.2° | 144.2° |
| C05 | C04 | C03 | H27 | 97.0° | 93.5° |
| C06 | C01 | C02 | C07 | 1.9° | 0.2° |
| C01 | C06 | N08 | O09 | 177.9° | 180.0° |
| C01 | C06 | N08 | C15 | 176.5° | 174.5° |
| C06 | C01 | C05 | H31 | 72.1° | 77.5° |
| C06 | C01 | C05 | H32 | 49.8° | 44.7° |
| C01 | C06 | N08 | H33 | 3.5° | 5.4° |
| C02 | C07 | O10 | O11 | 176.9° | 180.0° |
| C07 | C02 | C03 | H28 | 51.1° | 44.5° |
| C07 | C02 | C03 | H27 | 70.7° | 77.9° |
| C02 | C07 | O11 | H1 | 177.3° | 180.0° |
| C06 | N08 | C15 | H33 | 180.0° | 179.9° |
| C06 | N08 | C15 | C14 | 17.4° | 25.0° |
| C06 | N08 | C15 | C16 | 165.4° | 154.5° |
| O09 | C06 | N08 | C15 | 1.4° | 5.5° |
| O09 | C06 | N08 | H33 | 178.5° | 174.5° |
| O10 | C07 | O11 | H1 | 0.0° | 0.0° |
| C12 | C13 | C14 | BR24 | 178.5° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C12 | C17 | H35 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.3° | 0.6° |
| C13 | C12 | C17 | H37 | 179.7° | 179.7° |
| C12 | C13 | C14 | H36 | 180.0° | 179.7° |
| C13 | C14 | C15 | N08 | 177.9° | 179.5° |
| C13 | C14 | C15 | H36 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C12 | C17 | 0.5° | 0.0° |
| C14 | C13 | C12 | H35 | 179.5° | 179.9° |
| N08 | C15 | C14 | C16 | 177.2° | 179.4° |
| N08 | C15 | C16 | C17 | 178.0° | 180.0° |
| N08 | C15 | C16 | C18 | 0.1° | 0.1° |
| N08 | C15 | C14 | H36 | 2.1° | 0.6° |
| C14 | C15 | C16 | C17 | 0.9° | 0.6° |
| C14 | C15 | C16 | C18 | 177.1° | 179.5° |
| C15 | C14 | C13 | BR24 | 178.5° | 180.0° |
| C14 | C15 | N08 | H33 | 162.6° | 155.0° |
| C15 | C16 | C17 | C12 | 0.4° | 0.8° |
| C15 | C16 | C17 | C18 | 178.2° | 179.9° |
| C15 | C16 | C18 | N19 | 2.3° | 180.0° |
| C15 | C16 | C18 | O22 | 179.6° | 0.3° |
| C15 | C16 | C17 | H37 | 179.7° | 180.0° |
| C16 | C15 | N08 | H33 | 14.6° | 25.6° |
| C16 | C15 | C14 | H36 | 179.3° | 180.0° |
| C12 | C17 | C16 | H37 | 180.0° | 179.2° |
| C12 | C17 | C16 | C18 | 177.9° | 179.2° |
| C17 | C12 | C13 | BR24 | 178.1° | 179.7° |
| C17 | C16 | C18 | N19 | 175.9° | 0.1° |
| C17 | C16 | C18 | O22 | 1.5° | 179.7° |
| C16 | C17 | C12 | H35 | 179.6° | 179.4° |
| C16 | C18 | N19 | O22 | 177.6° | 179.8° |
| C16 | C18 | N19 | C20 | 178.7° | 180.0° |
| C16 | C18 | O22 | N21 | 178.5° | 180.0° |
| C18 | C16 | C17 | H37 | 2.1° | 0.0° |
| C18 | N19 | C20 | N21 | 1.1° | 0.1° |
| N19 | C18 | O22 | N21 | 0.8° | 0.2° |
| C18 | N19 | C20 | C23 | 179.6° | 179.8° |
| N19 | C20 | N21 | C23 | 178.6° | 180.0° |
| C20 | N19 | C18 | O22 | 1.1° | 0.2° |
| N19 | C20 | N21 | O22 | 0.6° | 0.0° |
| N19 | C20 | C23 | C25 | 41.9° | 120.0° |
| N19 | C20 | C23 | C26 | 25.5° | 171.4° |
| N19 | C20 | C23 | H38 | 169.0° | 25.6° |
| C20 | N21 | O22 | C18 | 0.1° | 0.1° |
| N21 | C20 | C23 | C25 | 139.7° | 60.1° |
| N21 | C20 | C23 | C26 | 152.8° | 8.6° |
| N21 | C20 | C23 | H38 | 9.3° | 154.3° |
| O22 | N21 | C20 | C23 | 179.2° | 180.0° |
| C20 | C23 | C25 | C26 | 102.3° | 107.5° |
| C20 | C23 | C25 | H38 | 149.0° | 144.9° |
| C20 | C23 | C26 | H38 | 143.4° | 145.1° |
| C20 | C23 | C25 | H40 | 148.5° | 145.0° |
| C20 | C23 | C25 | H39 | 7.0° | 0.0° |
| C20 | C23 | C26 | H42 | 1.3° | 0.0° |
| C20 | C23 | C26 | H41 | 142.5° | 145.1° |
| BR24 | C13 | C12 | H35 | 1.9° | 0.3° |
| BR24 | C13 | C14 | H36 | 1.4° | 0.0° |
| C25 | C23 | C26 | H38 | 108.5° | 107.4° |
| C23 | C25 | C26 | H40 | 109.3° | 107.5° |
| C23 | C25 | C26 | H39 | 109.3° | 107.5° |
| C23 | C25 | H40 | H39 | 145.2° | 145.7° |
| C25 | C23 | C26 | H42 | 109.4° | 107.5° |
| C25 | C23 | C26 | H41 | 109.4° | 107.4° |
| C23 | C26 | H42 | H41 | 144.9° | 145.8° |
| C26 | C25 | H40 | H39 | 145.1° | 145.7° |
| C25 | C26 | H42 | H41 | 144.9° | 145.6° |
| H29 | C04 | C05 | H31 | 143.5° | 24.6° |
| H29 | C04 | C05 | H32 | 21.7° | 97.7° |
| H29 | C04 | C03 | H28 | 22.3° | 97.7° |
| H29 | C04 | C03 | H27 | 144.1° | 24.6° |
| H30 | C04 | C05 | H31 | 21.4° | 148.3° |
| H30 | C04 | C05 | H32 | 100.4° | 26.0° |
| H30 | C04 | C03 | H28 | 99.8° | 26.0° |
| H30 | C04 | C03 | H27 | 21.9° | 148.3° |
| H37 | C17 | C12 | H35 | 0.4° | 0.2° |
| H38 | C23 | C25 | H40 | 0.4° | 0.0° |
| H38 | C23 | C25 | H39 | 142.0° | 145.0° |
| H38 | C23 | C26 | H42 | 142.1° | 145.1° |
| H38 | C23 | C26 | H41 | 0.9° | 0.0° |
| H40 | C25 | C26 | H42 | 141.3° | 145.0° |
| H40 | C25 | C26 | H41 | 0.1° | 0.0° |
| H39 | C25 | C26 | H42 | 0.1° | 0.0° |
| H39 | C25 | C26 | H41 | 141.3° | 145.0° |
