WYO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL20 | C16 | sing | 1.74Å | 1.69Å | |
C17 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
C03 | C02 | sing | 1.53Å | 1.47Å | |
C03 | C04 | sing | 1.53Å | 1.50Å | |
C18 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
C02 | C01 | sing | 1.53Å | 1.48Å | |
C13 | O21 | sing | 1.36Å | 1.35Å | |
C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | CL19 | sing | 1.74Å | 1.75Å | |
O21 | C10 | sing | 1.43Å | 1.37Å | |
C04 | C10 | sing | 1.53Å | 1.53Å | |
C04 | C05 | sing | 1.53Å | 1.51Å | |
C01 | C06 | sing | 1.53Å | 1.49Å | |
C05 | C06 | sing | 1.53Å | 1.48Å | |
C05 | C07 | sing | 1.51Å | 1.50Å | |
C07 | O09 | doub | 1.21Å | 1.29Å | |
C07 | O08 | sing | 1.34Å | 1.28Å | |
C01 | H22 | sing | 1.09Å | 1.10Å | |
C01 | H23 | sing | 1.09Å | 1.10Å | |
C02 | H25 | sing | 1.09Å | 1.10Å | |
C02 | H24 | sing | 1.09Å | 1.10Å | |
C04 | H12 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H28 | sing | 1.09Å | 1.10Å | |
C06 | H29 | sing | 1.09Å | 1.10Å | |
O08 | H1 | sing | 0.97Å | 0.95Å | |
C10 | H31 | sing | 1.09Å | 1.10Å | |
C10 | H32 | sing | 1.09Å | 1.10Å | |
C17 | H34 | sing | 1.08Å | 1.08Å | |
C18 | H35 | sing | 1.08Å | 1.08Å | |
C03 | H27 | sing | 1.09Å | 1.10Å | |
C03 | H26 | sing | 1.09Å | 1.10Å | |
C14 | H33 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL20 | C16 | C17 | 114.1° | 119.9° |
CL20 | C16 | C15 | 123.2° | 120.0° |
C18 | C17 | C16 | 119.9° | 120.1° |
C17 | C18 | C13 | 119.7° | 120.0° |
C18 | C17 | H34 | 120.0° | 119.9° |
C17 | C18 | H35 | 120.1° | 120.0° |
C17 | C16 | C15 | 122.7° | 120.1° |
C16 | C17 | H34 | 120.0° | 120.0° |
C02 | C03 | C04 | 109.0° | 109.5° |
C03 | C02 | C01 | 110.2° | 109.5° |
C03 | C02 | H25 | 109.3° | 109.4° |
C03 | C02 | H24 | 109.3° | 109.4° |
C02 | C03 | H27 | 109.6° | 109.5° |
C02 | C03 | H26 | 109.6° | 109.5° |
C03 | C04 | C10 | 106.0° | 109.5° |
C03 | C04 | C05 | 112.6° | 109.5° |
C03 | C04 | H12 | 106.0° | 109.5° |
C04 | C03 | H27 | 109.6° | 109.4° |
C04 | C03 | H26 | 109.6° | 109.5° |
C18 | C13 | O21 | 114.4° | 120.0° |
C18 | C13 | C14 | 121.3° | 119.9° |
C13 | C18 | H35 | 120.1° | 120.0° |
C16 | C15 | C14 | 116.8° | 120.0° |
C16 | C15 | CL19 | 120.0° | 120.0° |
C02 | C01 | C06 | 113.7° | 109.5° |
C02 | C01 | H22 | 108.4° | 109.5° |
C02 | C01 | H23 | 108.4° | 109.5° |
C01 | C02 | H25 | 109.3° | 109.5° |
C01 | C02 | H24 | 109.3° | 109.5° |
O21 | C13 | C14 | 124.3° | 120.0° |
C13 | O21 | C10 | 125.6° | 117.0° |
C13 | C14 | C15 | 119.5° | 119.9° |
C13 | C14 | H33 | 120.3° | 120.0° |
C14 | C15 | CL19 | 123.2° | 120.0° |
C15 | C14 | H33 | 120.3° | 120.0° |
O21 | C10 | C04 | 102.7° | 109.4° |
O21 | C10 | H31 | 111.1° | 109.5° |
O21 | C10 | H32 | 111.1° | 109.5° |
C10 | C04 | C05 | 119.7° | 109.5° |
C10 | C04 | H12 | 105.7° | 109.5° |
C04 | C10 | H31 | 111.1° | 109.5° |
C04 | C10 | H32 | 111.1° | 109.5° |
C04 | C05 | C06 | 115.9° | 109.5° |
C04 | C05 | C07 | 108.6° | 109.5° |
C05 | C04 | H12 | 105.9° | 109.5° |
C04 | C05 | H11 | 107.4° | 109.5° |
C01 | C06 | C05 | 111.2° | 109.5° |
C06 | C01 | H22 | 108.4° | 109.5° |
C06 | C01 | H23 | 108.4° | 109.5° |
C01 | C06 | H28 | 109.0° | 109.4° |
C01 | C06 | H29 | 109.0° | 109.5° |
C06 | C05 | C07 | 109.4° | 109.5° |
C06 | C05 | H11 | 107.8° | 109.4° |
C05 | C06 | H28 | 109.1° | 109.5° |
C05 | C06 | H29 | 109.1° | 109.5° |
C05 | C07 | O09 | 119.2° | 119.9° |
C05 | C07 | O08 | 118.4° | 120.0° |
C07 | C05 | H11 | 107.5° | 109.5° |
O09 | C07 | O08 | 122.4° | 120.0° |
C07 | O08 | H1 | 109.5° | 117.0° |
H22 | C01 | H23 | 109.5° | 109.5° |
H25 | C02 | H24 | 109.5° | 109.5° |
H28 | C06 | H29 | 109.4° | 109.5° |
H31 | C10 | H32 | 109.5° | 109.5° |
H27 | C03 | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL20 | C16 | C17 | C18 | 179.9° | 180.0° |
CL20 | C16 | C17 | C15 | 179.5° | 179.7° |
CL20 | C16 | C15 | C14 | 178.6° | 180.0° |
CL20 | C16 | C15 | CL19 | 0.1° | 0.0° |
CL20 | C16 | C17 | H34 | 0.1° | 0.1° |
C18 | C17 | C16 | H34 | 180.0° | 179.9° |
C17 | C18 | C13 | H35 | 180.0° | 179.9° |
C18 | C17 | C16 | C15 | 0.6° | 0.3° |
C17 | C18 | C13 | O21 | 179.9° | 180.0° |
C17 | C18 | C13 | C14 | 1.0° | 0.3° |
C16 | C17 | C18 | C13 | 0.6° | 0.1° |
C17 | C16 | C15 | C14 | 0.9° | 0.3° |
C17 | C16 | C15 | CL19 | 179.4° | 179.8° |
C16 | C17 | C18 | H35 | 179.4° | 179.9° |
C02 | C03 | C04 | H27 | 120.0° | 120.0° |
C02 | C03 | C04 | H26 | 119.9° | 120.0° |
C03 | C02 | C01 | H25 | 120.1° | 120.0° |
C03 | C02 | C01 | H24 | 120.1° | 120.0° |
C02 | C03 | C04 | C10 | 78.7° | 60.0° |
C02 | C03 | C04 | C05 | 54.0° | 60.0° |
C03 | C02 | C01 | C06 | 60.5° | 60.0° |
C03 | C02 | C01 | H22 | 178.9° | 180.0° |
C03 | C02 | C01 | H23 | 60.1° | 60.0° |
C03 | C02 | H25 | H24 | 119.7° | 119.9° |
C02 | C03 | C04 | H12 | 169.3° | 179.9° |
C02 | C03 | H27 | H26 | 120.2° | 120.0° |
C04 | C03 | C02 | C01 | 61.3° | 60.0° |
C03 | C04 | C10 | O21 | 86.3° | 65.0° |
C03 | C04 | C10 | C05 | 128.6° | 120.0° |
C03 | C04 | C10 | H12 | 112.3° | 120.0° |
C03 | C04 | C05 | H12 | 115.4° | 120.0° |
C03 | C04 | C05 | C06 | 45.4° | 60.0° |
C03 | C04 | C05 | C07 | 169.0° | 180.0° |
C04 | C03 | C02 | H25 | 58.7° | 180.0° |
C04 | C03 | C02 | H24 | 178.6° | 60.0° |
C03 | C04 | C05 | H11 | 75.1° | 60.0° |
C03 | C04 | C10 | H31 | 154.8° | 55.0° |
C03 | C04 | C10 | H32 | 32.6° | 175.0° |
C04 | C03 | H27 | H26 | 120.2° | 120.0° |
C18 | C13 | O21 | C14 | 179.1° | 179.6° |
C18 | C13 | C14 | C15 | 2.5° | 0.3° |
C18 | C13 | O21 | C10 | 160.3° | 0.3° |
C13 | C18 | C17 | H34 | 179.4° | 180.0° |
C18 | C13 | C14 | H33 | 177.5° | 179.7° |
C16 | C15 | C14 | C13 | 2.3° | 0.0° |
C16 | C15 | C14 | CL19 | 178.5° | 179.9° |
C15 | C16 | C17 | H34 | 179.4° | 179.7° |
C16 | C15 | C14 | H33 | 177.7° | 180.0° |
C02 | C01 | C06 | H22 | 120.6° | 120.0° |
C02 | C01 | C06 | H23 | 120.7° | 120.0° |
C02 | C01 | C06 | C05 | 49.0° | 60.0° |
C02 | C01 | H22 | H23 | 118.1° | 120.0° |
C01 | C02 | H25 | H24 | 119.7° | 120.1° |
C02 | C01 | C06 | H28 | 71.3° | 60.0° |
C02 | C01 | C06 | H29 | 169.2° | 180.0° |
C01 | C02 | C03 | H27 | 58.6° | 60.0° |
C01 | C02 | C03 | H26 | 178.8° | 180.0° |
O21 | C13 | C14 | C15 | 178.5° | 179.9° |
C13 | O21 | C10 | C04 | 174.4° | 180.0° |
C13 | O21 | C10 | H31 | 55.6° | 60.0° |
C13 | O21 | C10 | H32 | 66.6° | 60.0° |
O21 | C13 | C18 | H35 | 0.1° | 0.1° |
O21 | C13 | C14 | H33 | 1.5° | 0.1° |
C13 | C14 | C15 | H33 | 180.0° | 180.0° |
C13 | C14 | C15 | CL19 | 179.2° | 180.0° |
C14 | C13 | O21 | C10 | 20.6° | 180.0° |
C14 | C13 | C18 | H35 | 179.0° | 179.8° |
CL19 | C15 | C14 | H33 | 0.8° | 0.0° |
O21 | C10 | C04 | H31 | 118.9° | 120.0° |
O21 | C10 | C04 | H32 | 118.9° | 120.0° |
O21 | C10 | C04 | C05 | 145.1° | 175.0° |
O21 | C10 | C04 | H12 | 25.9° | 55.0° |
O21 | C10 | H31 | H32 | 123.1° | 120.0° |
C10 | C04 | C05 | H12 | 119.1° | 120.0° |
C10 | C04 | C05 | C06 | 80.1° | 60.0° |
C10 | C04 | C05 | C07 | 43.5° | 60.0° |
C10 | C04 | C05 | H11 | 159.4° | 180.0° |
C04 | C10 | H31 | H32 | 123.1° | 120.1° |
C10 | C04 | C03 | H27 | 161.4° | 180.0° |
C10 | C04 | C03 | H26 | 41.2° | 60.0° |
C04 | C05 | C06 | C01 | 41.5° | 60.0° |
C04 | C05 | C06 | C07 | 123.2° | 120.0° |
C04 | C05 | C06 | H11 | 120.3° | 120.0° |
C04 | C05 | C07 | H11 | 115.9° | 120.1° |
C04 | C05 | C07 | O09 | 73.4° | 0.0° |
C04 | C05 | C07 | O08 | 104.4° | 180.0° |
C04 | C05 | C06 | H28 | 78.8° | 60.0° |
C04 | C05 | C06 | H29 | 161.8° | 180.0° |
C05 | C04 | C10 | H31 | 26.2° | 65.0° |
C05 | C04 | C10 | H32 | 96.0° | 55.0° |
C05 | C04 | C03 | H27 | 66.0° | 60.0° |
C05 | C04 | C03 | H26 | 173.9° | 180.0° |
C01 | C06 | C05 | H28 | 120.3° | 120.0° |
C01 | C06 | C05 | H29 | 120.3° | 120.0° |
C01 | C06 | C05 | C07 | 164.7° | 180.0° |
C06 | C01 | H22 | H23 | 118.0° | 120.0° |
C06 | C01 | C02 | H25 | 59.6° | 180.0° |
C06 | C01 | C02 | H24 | 179.4° | 60.0° |
C01 | C06 | C05 | H11 | 78.8° | 60.0° |
C01 | C06 | H28 | H29 | 119.1° | 120.0° |
C06 | C05 | C07 | H11 | 116.7° | 119.9° |
C06 | C05 | C07 | O09 | 159.2° | 120.0° |
C06 | C05 | C07 | O08 | 22.9° | 60.0° |
C05 | C06 | C01 | H22 | 169.6° | 179.9° |
C05 | C06 | C01 | H23 | 71.7° | 60.0° |
C06 | C05 | C04 | H12 | 160.8° | 180.0° |
C05 | C06 | H28 | H29 | 119.2° | 120.0° |
C05 | C07 | O09 | O08 | 177.7° | 180.0° |
C07 | C05 | C04 | H12 | 75.6° | 60.0° |
C07 | C05 | C06 | H28 | 44.4° | 60.1° |
C07 | C05 | C06 | H29 | 75.1° | 60.0° |
C05 | C07 | O08 | H1 | 177.8° | 180.0° |
O09 | C07 | C05 | H11 | 42.5° | 120.1° |
O09 | C07 | O08 | H1 | 0.0° | 0.0° |
O08 | C07 | C05 | H11 | 139.7° | 59.9° |
H22 | C01 | C02 | H25 | 61.0° | 60.0° |
H22 | C01 | C02 | H24 | 58.8° | 60.0° |
H22 | C01 | C06 | H28 | 49.3° | 60.0° |
H22 | C01 | C06 | H29 | 70.1° | 60.0° |
H23 | C01 | C02 | H25 | 179.8° | 60.0° |
H23 | C01 | C02 | H24 | 60.0° | 180.0° |
H23 | C01 | C06 | H28 | 168.0° | 180.0° |
H23 | C01 | C06 | H29 | 48.6° | 60.0° |
H25 | C02 | C03 | H27 | 178.7° | 60.1° |
H25 | C02 | C03 | H26 | 61.1° | 60.0° |
H24 | C02 | C03 | H27 | 61.5° | 180.0° |
H24 | C02 | C03 | H26 | 58.7° | 60.0° |
H12 | C04 | C05 | H11 | 40.3° | 60.0° |
H12 | C04 | C10 | H31 | 93.0° | 175.0° |
H12 | C04 | C10 | H32 | 144.8° | 65.0° |
H12 | C04 | C03 | H27 | 49.3° | 60.0° |
H12 | C04 | C03 | H26 | 70.8° | 60.0° |
H11 | C05 | C06 | H28 | 160.9° | 180.0° |
H11 | C05 | C06 | H29 | 41.5° | 60.0° |
H34 | C17 | C18 | H35 | 0.5° | 0.1° |