WDI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.51Å | |
C01 | C03 | sing | 1.53Å | 1.50Å | |
C01 | C04 | sing | 1.53Å | 1.50Å | |
C02 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C02 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C07 | sing | 1.50Å | 1.49Å | |
C04 | C08 | sing | 1.51Å | 1.48Å | |
C05 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
C06 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C07 | C11 | doub | 1.34Å | 1.36Å | |
C08 | C11 | sing | 1.40Å | 1.48Å | |
C07 | O12 | sing | 1.35Å | 1.36Å | |
C08 | O13 | doub | 1.22Å | 1.22Å | |
C09 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C16 | sing | 1.51Å | 1.50Å | |
C16 | F19 | sing | 1.40Å | 1.34Å | |
C16 | F20 | sing | 1.40Å | 1.32Å | |
C16 | F21 | sing | 1.40Å | 1.35Å | |
C01 | H22 | sing | 1.09Å | 1.10Å | |
C04 | H25 | sing | 1.09Å | 1.10Å | |
C04 | H26 | sing | 1.09Å | 1.10Å | |
C05 | H27 | sing | 1.08Å | 1.08Å | |
C06 | H28 | sing | 1.08Å | 1.08Å | |
C10 | H30 | sing | 1.08Å | 1.08Å | |
C11 | H31 | sing | 1.08Å | 1.08Å | |
O12 | H1 | sing | 0.97Å | 0.95Å | |
C03 | H24 | sing | 1.09Å | 1.10Å | |
C03 | H23 | sing | 1.09Å | 1.10Å | |
C09 | H29 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C03 | 108.7° | 109.6° |
C02 | C01 | C04 | 111.9° | 109.6° |
C01 | C02 | C05 | 119.1° | 120.1° |
C01 | C02 | C06 | 124.1° | 120.0° |
C02 | C01 | H22 | 108.1° | 109.5° |
C03 | C01 | C04 | 111.6° | 108.9° |
C01 | C03 | C07 | 118.0° | 109.5° |
C03 | C01 | H22 | 108.2° | 109.6° |
C01 | C03 | H24 | 107.3° | 109.5° |
C01 | C03 | H23 | 107.3° | 109.4° |
C01 | C04 | C08 | 114.8° | 109.1° |
C04 | C01 | H22 | 108.2° | 109.7° |
C01 | C04 | H25 | 108.1° | 109.5° |
C01 | C04 | H26 | 108.1° | 109.6° |
C05 | C02 | C06 | 116.7° | 120.0° |
C02 | C05 | C09 | 122.3° | 120.0° |
C02 | C05 | H27 | 118.8° | 120.0° |
C02 | C06 | C10 | 121.1° | 120.0° |
C02 | C06 | H28 | 119.4° | 120.0° |
C03 | C07 | C11 | 121.9° | 121.2° |
C03 | C07 | O12 | 116.2° | 119.4° |
C07 | C03 | H24 | 107.3° | 109.5° |
C07 | C03 | H23 | 107.3° | 109.5° |
C04 | C08 | C11 | 119.7° | 120.6° |
C04 | C08 | O13 | 120.3° | 119.7° |
C08 | C04 | H25 | 108.1° | 109.5° |
C08 | C04 | H26 | 108.1° | 109.6° |
C05 | C09 | C14 | 119.5° | 120.0° |
C09 | C05 | H27 | 118.8° | 120.0° |
C05 | C09 | H29 | 120.2° | 120.0° |
C06 | C10 | C14 | 121.6° | 120.0° |
C10 | C06 | H28 | 119.4° | 120.0° |
C06 | C10 | H30 | 119.2° | 120.0° |
C07 | C11 | C08 | 119.0° | 121.7° |
C11 | C07 | O12 | 121.8° | 119.4° |
C07 | C11 | H31 | 120.5° | 119.1° |
C11 | C08 | O13 | 120.0° | 119.8° |
C08 | C11 | H31 | 120.5° | 119.2° |
C07 | O12 | H1 | 109.5° | 117.1° |
C09 | C14 | C10 | 118.6° | 120.0° |
C09 | C14 | C16 | 126.1° | 120.0° |
C14 | C09 | H29 | 120.2° | 120.0° |
C10 | C14 | C16 | 115.3° | 120.0° |
C14 | C10 | H30 | 119.2° | 120.0° |
C14 | C16 | F19 | 114.0° | 109.4° |
C14 | C16 | F20 | 107.6° | 109.5° |
C14 | C16 | F21 | 107.1° | 109.5° |
F19 | C16 | F20 | 113.3° | 109.4° |
F19 | C16 | F21 | 107.7° | 109.5° |
F20 | C16 | F21 | 106.8° | 109.5° |
H25 | C04 | H26 | 109.5° | 109.6° |
H24 | C03 | H23 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C03 | C04 | 123.9° | 119.9° |
C02 | C01 | C03 | H22 | 117.2° | 120.2° |
C02 | C01 | C04 | H22 | 119.0° | 120.3° |
C01 | C02 | C05 | C06 | 176.0° | 179.7° |
C02 | C01 | C03 | C07 | 161.1° | 177.3° |
C02 | C01 | C04 | C08 | 166.4° | 176.5° |
C01 | C02 | C05 | C09 | 178.6° | 180.0° |
C01 | C02 | C06 | C10 | 178.2° | 180.0° |
C02 | C01 | C04 | H25 | 45.7° | 56.6° |
C02 | C01 | C04 | H26 | 72.8° | 63.6° |
C01 | C02 | C05 | H27 | 1.4° | 0.1° |
C01 | C02 | C06 | H28 | 1.8° | 0.0° |
C02 | C01 | C03 | H24 | 77.7° | 62.7° |
C02 | C01 | C03 | H23 | 39.9° | 57.3° |
C03 | C01 | C04 | H22 | 118.9° | 119.9° |
C03 | C01 | C02 | C05 | 65.8° | 120.0° |
C03 | C01 | C02 | C06 | 109.9° | 60.3° |
C01 | C03 | C07 | H24 | 121.2° | 120.1° |
C01 | C03 | C07 | H23 | 121.2° | 120.0° |
C03 | C01 | C04 | C08 | 44.4° | 56.6° |
C01 | C03 | C07 | C11 | 15.8° | 29.8° |
C01 | C03 | C07 | O12 | 166.9° | 150.3° |
C03 | C01 | C04 | H25 | 76.4° | 63.2° |
C03 | C01 | C04 | H26 | 165.1° | 176.5° |
C01 | C03 | H24 | H23 | 116.2° | 120.0° |
C04 | C01 | C02 | C05 | 57.9° | 120.6° |
C04 | C01 | C02 | C06 | 126.4° | 59.1° |
C04 | C01 | C03 | C07 | 37.2° | 57.4° |
C01 | C04 | C08 | H25 | 120.8° | 119.8° |
C01 | C04 | C08 | H26 | 120.8° | 119.9° |
C01 | C04 | C08 | C11 | 31.7° | 28.7° |
C01 | C04 | C08 | O13 | 150.9° | 151.3° |
C01 | C04 | H25 | H26 | 117.6° | 120.2° |
C04 | C01 | C03 | H24 | 158.4° | 177.4° |
C04 | C01 | C03 | H23 | 84.0° | 62.6° |
C02 | C05 | C09 | H27 | 180.0° | 179.9° |
C05 | C02 | C06 | C10 | 2.4° | 0.2° |
C02 | C05 | C09 | C14 | 2.3° | 0.0° |
C05 | C02 | C01 | H22 | 176.9° | 0.2° |
C05 | C02 | C06 | H28 | 177.6° | 179.7° |
C02 | C05 | C09 | H29 | 177.7° | 179.9° |
C06 | C02 | C05 | C09 | 2.6° | 0.3° |
C02 | C06 | C10 | H28 | 180.0° | 179.9° |
C02 | C06 | C10 | C14 | 1.9° | 0.1° |
C06 | C02 | C01 | H22 | 7.4° | 179.5° |
C06 | C02 | C05 | H27 | 177.4° | 179.8° |
C02 | C06 | C10 | H30 | 178.0° | 180.0° |
C03 | C07 | C11 | O12 | 177.1° | 179.9° |
C03 | C07 | C11 | C08 | 0.5° | 0.3° |
C07 | C03 | C01 | H22 | 81.7° | 62.6° |
C03 | C07 | C11 | H31 | 179.5° | 179.7° |
C03 | C07 | O12 | H1 | 180.0° | 179.9° |
C07 | C03 | H24 | H23 | 116.1° | 120.0° |
C04 | C08 | C11 | C07 | 8.8° | 0.2° |
C04 | C08 | C11 | O13 | 177.4° | 180.0° |
C08 | C04 | C01 | H22 | 74.6° | 63.3° |
C08 | C04 | H25 | H26 | 117.5° | 120.3° |
C04 | C08 | C11 | H31 | 171.2° | 179.8° |
C05 | C09 | C14 | H29 | 180.0° | 179.9° |
C05 | C09 | C14 | C10 | 1.6° | 0.3° |
C05 | C09 | C14 | C16 | 177.3° | 179.9° |
C06 | C10 | C14 | C09 | 1.5° | 0.4° |
C06 | C10 | C14 | H30 | 180.0° | 179.9° |
C06 | C10 | C14 | C16 | 177.5° | 180.0° |
C07 | C11 | C08 | H31 | 180.0° | 179.9° |
C07 | C11 | C08 | O13 | 173.8° | 179.8° |
C11 | C07 | O12 | H1 | 2.7° | 0.0° |
C11 | C07 | C03 | H24 | 137.0° | 149.8° |
C11 | C07 | C03 | H23 | 105.4° | 90.2° |
C08 | C11 | C07 | O12 | 177.6° | 179.8° |
C11 | C08 | C04 | H25 | 89.0° | 91.1° |
C11 | C08 | C04 | H26 | 152.5° | 148.6° |
O12 | C07 | C11 | H31 | 2.4° | 0.3° |
O12 | C07 | C03 | H24 | 45.7° | 30.3° |
O12 | C07 | C03 | H23 | 71.9° | 89.7° |
O13 | C08 | C04 | H25 | 88.3° | 88.9° |
O13 | C08 | C04 | H26 | 30.1° | 31.3° |
O13 | C08 | C11 | H31 | 6.2° | 0.1° |
C09 | C14 | C10 | C16 | 179.0° | 179.6° |
C09 | C14 | C16 | F19 | 1.4° | 90.3° |
C09 | C14 | C16 | F20 | 125.0° | 29.6° |
C09 | C14 | C16 | F21 | 120.4° | 149.6° |
C14 | C09 | C05 | H27 | 177.7° | 179.9° |
C09 | C14 | C10 | H30 | 178.5° | 179.7° |
C10 | C14 | C16 | F19 | 177.5° | 90.1° |
C10 | C14 | C16 | F20 | 56.1° | 150.0° |
C10 | C14 | C16 | F21 | 58.5° | 30.0° |
C14 | C10 | C06 | H28 | 178.1° | 180.0° |
C10 | C14 | C09 | H29 | 178.4° | 179.7° |
C14 | C16 | F19 | F20 | 123.4° | 120.0° |
C14 | C16 | F19 | F21 | 118.7° | 120.0° |
C14 | C16 | F20 | F21 | 114.7° | 120.0° |
C16 | C14 | C10 | H30 | 2.5° | 0.1° |
C16 | C14 | C09 | H29 | 2.7° | 0.1° |
F19 | C16 | F20 | F21 | 118.4° | 120.0° |
H22 | C01 | C04 | H25 | 164.7° | 176.9° |
H22 | C01 | C04 | H26 | 46.2° | 56.7° |
H22 | C01 | C03 | H24 | 39.5° | 57.5° |
H22 | C01 | C03 | H23 | 157.1° | 177.4° |
H27 | C05 | C09 | H29 | 2.3° | 0.0° |
H28 | C06 | C10 | H30 | 1.9° | 0.0° |