WFC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.52Å | 1.38Å | |
C01 | C03 | sing | 1.55Å | 1.53Å | |
C01 | C04 | sing | 1.54Å | 1.49Å | |
C02 | C05 | sing | 1.48Å | 1.53Å | |
C02 | N06 | doub | 1.29Å | 1.33Å | |
C03 | C07 | sing | 1.54Å | 1.53Å | |
C03 | O08 | sing | 1.44Å | 1.42Å | |
N06 | O08 | sing | 1.42Å | 1.39Å | |
C04 | C09 | sing | 1.53Å | 1.49Å | |
C07 | C09 | sing | 1.54Å | 1.49Å | |
C05 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
C05 | C11 | sing | 1.40Å | 1.35Å | Aromatic |
C09 | C12 | sing | 1.51Å | 1.50Å | |
C10 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
C12 | O15 | doub | 1.21Å | 1.25Å | |
C12 | O16 | sing | 1.34Å | 1.27Å | |
C13 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
C14 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | CL18 | sing | 1.74Å | 1.72Å | |
C01 | H19 | sing | 1.09Å | 1.10Å | |
C04 | H22 | sing | 1.09Å | 1.10Å | |
C04 | H21 | sing | 1.09Å | 1.10Å | |
C07 | H24 | sing | 1.09Å | 1.10Å | |
C07 | H23 | sing | 1.09Å | 1.10Å | |
C10 | H26 | sing | 1.08Å | 1.08Å | |
C11 | H27 | sing | 1.08Å | 1.08Å | |
C13 | H28 | sing | 1.08Å | 1.08Å | |
C03 | H20 | sing | 1.09Å | 1.10Å | |
C09 | H25 | sing | 1.09Å | 1.10Å | |
C14 | H29 | sing | 1.08Å | 1.08Å | |
O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C03 | 109.8° | 102.0° |
C02 | C01 | C04 | 116.5° | 108.5° |
C01 | C02 | C05 | 133.5° | 125.9° |
C01 | C02 | N06 | 104.1° | 108.3° |
C02 | C01 | H19 | 108.8° | 113.1° |
C03 | C01 | C04 | 107.1° | 105.7° |
C01 | C03 | C07 | 105.0° | 105.2° |
C01 | C03 | O08 | 103.6° | 101.6° |
C03 | C01 | H19 | 106.9° | 113.2° |
C01 | C03 | H20 | 108.1° | 113.1° |
C01 | C04 | C09 | 105.4° | 107.6° |
C04 | C01 | H19 | 107.3° | 113.5° |
C01 | C04 | H22 | 110.5° | 109.8° |
C01 | C04 | H21 | 110.5° | 109.8° |
C05 | C02 | N06 | 121.4° | 125.8° |
C02 | C05 | C10 | 129.0° | 120.1° |
C02 | C05 | C11 | 113.8° | 120.1° |
C02 | N06 | O08 | 117.7° | 112.8° |
C07 | C03 | O08 | 121.7° | 110.0° |
C03 | C07 | C09 | 104.5° | 106.3° |
C03 | C07 | H24 | 110.7° | 110.1° |
C03 | C07 | H23 | 110.7° | 110.2° |
C07 | C03 | H20 | 108.1° | 112.7° |
C03 | O08 | N06 | 104.5° | 107.4° |
O08 | C03 | H20 | 109.5° | 113.5° |
C04 | C09 | C07 | 105.1° | 107.3° |
C04 | C09 | C12 | 109.7° | 109.9° |
C09 | C04 | H22 | 110.5° | 109.8° |
C09 | C04 | H21 | 110.5° | 109.9° |
C04 | C09 | H25 | 109.4° | 109.9° |
C07 | C09 | C12 | 114.1° | 109.9° |
C09 | C07 | H24 | 110.7° | 110.1° |
C09 | C07 | H23 | 110.7° | 110.1° |
C07 | C09 | H25 | 109.3° | 109.9° |
C10 | C05 | C11 | 117.2° | 119.8° |
C05 | C10 | C13 | 121.5° | 119.8° |
C05 | C10 | H26 | 119.3° | 120.0° |
C05 | C11 | C14 | 122.9° | 119.8° |
C05 | C11 | H27 | 118.6° | 120.1° |
C09 | C12 | O15 | 119.8° | 120.0° |
C09 | C12 | O16 | 115.1° | 120.0° |
C12 | C09 | H25 | 109.2° | 110.0° |
C10 | C13 | C17 | 120.1° | 120.2° |
C13 | C10 | H26 | 119.3° | 120.1° |
C10 | C13 | H28 | 120.0° | 119.9° |
C11 | C14 | C17 | 119.8° | 120.1° |
C14 | C11 | H27 | 118.6° | 120.1° |
C11 | C14 | H29 | 120.1° | 120.0° |
O15 | C12 | O16 | 125.0° | 120.0° |
C12 | O16 | H1 | 109.5° | 117.0° |
C13 | C17 | C14 | 118.5° | 120.3° |
C13 | C17 | CL18 | 121.6° | 119.9° |
C17 | C13 | H28 | 120.0° | 119.9° |
C14 | C17 | CL18 | 119.8° | 119.8° |
C17 | C14 | H29 | 120.1° | 119.9° |
H22 | C04 | H21 | 109.5° | 109.9° |
H24 | C07 | H23 | 109.5° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C03 | C04 | 127.4° | 113.4° |
C02 | C01 | C03 | H19 | 117.9° | 121.8° |
C02 | C01 | C04 | H19 | 122.2° | 126.7° |
C01 | C02 | C05 | N06 | 166.6° | 180.0° |
C02 | C01 | C03 | C07 | 125.0° | 140.7° |
C02 | C01 | C03 | O08 | 3.7° | 26.0° |
C01 | C02 | N06 | O08 | 4.8° | 0.1° |
C02 | C01 | C04 | C09 | 142.6° | 125.2° |
C01 | C02 | C05 | C10 | 160.1° | 180.0° |
C01 | C02 | C05 | C11 | 21.5° | 0.2° |
C02 | C01 | C04 | H22 | 23.3° | 5.7° |
C02 | C01 | C04 | H21 | 98.0° | 115.2° |
C02 | C01 | C03 | H20 | 119.8° | 95.9° |
C03 | C01 | C04 | H19 | 114.5° | 124.6° |
C03 | C01 | C02 | C05 | 173.2° | 163.4° |
C03 | C01 | C02 | N06 | 5.0° | 16.6° |
C01 | C03 | C07 | O08 | 116.8° | 108.6° |
C01 | C03 | C07 | H20 | 115.2° | 123.6° |
C01 | C03 | O08 | H20 | 115.1° | 121.7° |
C01 | C03 | O08 | N06 | 0.8° | 27.2° |
C03 | C01 | C04 | C09 | 19.3° | 16.5° |
C01 | C03 | C07 | C09 | 23.0° | 27.8° |
C03 | C01 | C04 | H22 | 100.1° | 103.0° |
C03 | C01 | C04 | H21 | 138.6° | 136.0° |
C01 | C03 | C07 | H24 | 142.2° | 91.4° |
C01 | C03 | C07 | H23 | 96.2° | 147.0° |
C04 | C01 | C02 | C05 | 64.8° | 85.4° |
C04 | C01 | C02 | N06 | 126.9° | 94.7° |
C04 | C01 | C03 | C07 | 2.4° | 27.3° |
C04 | C01 | C03 | O08 | 131.0° | 87.4° |
C01 | C04 | C09 | H22 | 119.4° | 119.5° |
C01 | C04 | C09 | H21 | 119.3° | 119.5° |
C01 | C04 | C09 | C07 | 34.1° | 0.6° |
C01 | C04 | C09 | C12 | 88.9° | 120.0° |
C01 | C04 | H22 | H21 | 121.9° | 120.9° |
C04 | C01 | C03 | H20 | 112.8° | 150.7° |
C01 | C04 | C09 | H25 | 151.4° | 118.8° |
C05 | C02 | N06 | O08 | 174.9° | 179.9° |
C02 | C05 | C10 | C11 | 178.3° | 179.8° |
C02 | C05 | C10 | C13 | 176.9° | 180.0° |
C02 | C05 | C11 | C14 | 176.1° | 180.0° |
C05 | C02 | C01 | H19 | 56.5° | 41.5° |
C02 | C05 | C10 | H26 | 3.1° | 0.0° |
C02 | C05 | C11 | H27 | 3.9° | 0.1° |
C02 | N06 | O08 | C03 | 2.5° | 18.6° |
N06 | C02 | C05 | C10 | 33.2° | 0.0° |
N06 | C02 | C05 | C11 | 145.1° | 179.8° |
N06 | C02 | C01 | H19 | 111.7° | 138.5° |
C07 | C03 | O08 | H20 | 127.3° | 127.3° |
C07 | C03 | O08 | N06 | 116.7° | 138.2° |
C03 | C07 | C09 | C04 | 35.5° | 17.8° |
C03 | C07 | C09 | H24 | 119.2° | 119.2° |
C03 | C07 | C09 | H23 | 119.2° | 119.3° |
C03 | C07 | C09 | C12 | 84.8° | 137.2° |
C07 | C03 | C01 | H19 | 117.1° | 97.5° |
C03 | C07 | H24 | H23 | 122.3° | 121.6° |
C03 | C07 | C09 | H25 | 152.8° | 101.7° |
O08 | C03 | C07 | C09 | 139.8° | 80.9° |
O08 | C03 | C01 | H19 | 114.2° | 147.8° |
O08 | C03 | C07 | H24 | 101.0° | 160.0° |
O08 | C03 | C07 | H23 | 20.6° | 38.4° |
N06 | O08 | C03 | H20 | 116.0° | 94.5° |
C04 | C09 | C07 | C12 | 120.2° | 119.4° |
C04 | C09 | C07 | H25 | 117.3° | 119.4° |
C04 | C09 | C12 | H25 | 119.8° | 121.1° |
C04 | C09 | C12 | O15 | 83.0° | 0.0° |
C04 | C09 | C12 | O16 | 93.2° | 179.9° |
C09 | C04 | C01 | H19 | 95.2° | 108.1° |
C09 | C04 | H22 | H21 | 121.9° | 121.0° |
C04 | C09 | C07 | H24 | 154.7° | 101.4° |
C04 | C09 | C07 | H23 | 83.8° | 137.0° |
C07 | C09 | C12 | H25 | 122.6° | 121.1° |
C07 | C09 | C12 | O15 | 159.4° | 117.8° |
C07 | C09 | C12 | O16 | 24.4° | 62.2° |
C07 | C09 | C04 | H22 | 85.2° | 120.1° |
C07 | C09 | C04 | H21 | 153.5° | 118.9° |
C09 | C07 | H24 | H23 | 122.3° | 121.6° |
C09 | C07 | C03 | H20 | 92.2° | 151.4° |
C05 | C10 | C13 | H26 | 180.0° | 180.0° |
C10 | C05 | C11 | C14 | 2.5° | 0.2° |
C05 | C10 | C13 | C17 | 0.5° | 0.1° |
C10 | C05 | C11 | H27 | 177.5° | 179.7° |
C05 | C10 | C13 | H28 | 179.5° | 180.0° |
C11 | C05 | C10 | C13 | 1.4° | 0.2° |
C05 | C11 | C14 | H27 | 180.0° | 179.9° |
C05 | C11 | C14 | C17 | 2.6° | 0.1° |
C11 | C05 | C10 | H26 | 178.6° | 179.8° |
C05 | C11 | C14 | H29 | 177.4° | 180.0° |
C09 | C12 | O15 | O16 | 175.8° | 179.9° |
C12 | C09 | C04 | H22 | 151.7° | 120.5° |
C12 | C09 | C04 | H21 | 30.4° | 0.5° |
C12 | C09 | C07 | H24 | 34.4° | 18.0° |
C12 | C09 | C07 | H23 | 156.0° | 103.5° |
C09 | C12 | O16 | H1 | 176.0° | 180.0° |
C10 | C13 | C17 | H28 | 180.0° | 179.9° |
C10 | C13 | C17 | C14 | 0.5° | 0.3° |
C10 | C13 | C17 | CL18 | 177.4° | 180.0° |
C11 | C14 | C17 | C13 | 1.5° | 0.3° |
C11 | C14 | C17 | H29 | 180.0° | 180.0° |
C11 | C14 | C17 | CL18 | 178.4° | 180.0° |
O15 | C12 | C09 | H25 | 36.8° | 121.1° |
O15 | C12 | O16 | H1 | 0.0° | 0.1° |
O16 | C12 | C09 | H25 | 147.0° | 58.8° |
C13 | C17 | C14 | CL18 | 177.0° | 179.7° |
C17 | C13 | C10 | H26 | 179.5° | 179.9° |
C13 | C17 | C14 | H29 | 178.5° | 179.7° |
C17 | C14 | C11 | H27 | 177.4° | 180.0° |
C14 | C17 | C13 | H28 | 179.5° | 179.7° |
CL18 | C17 | C13 | H28 | 2.6° | 0.0° |
CL18 | C17 | C14 | H29 | 1.6° | 0.0° |
H19 | C01 | C04 | H22 | 145.4° | 132.4° |
H19 | C01 | C04 | H21 | 24.1° | 11.4° |
H19 | C01 | C03 | H20 | 1.9° | 25.9° |
H22 | C04 | C09 | H25 | 32.0° | 0.7° |
H21 | C04 | C09 | H25 | 89.3° | 121.7° |
H24 | C07 | C03 | H20 | 27.0° | 32.3° |
H24 | C07 | C09 | H25 | 88.0° | 139.2° |
H23 | C07 | C03 | H20 | 148.5° | 89.3° |
H23 | C07 | C09 | H25 | 33.5° | 17.6° |
H26 | C10 | C13 | H28 | 0.5° | 0.0° |
H27 | C11 | C14 | H29 | 2.5° | 0.0° |