WX0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.53Å | |
C1 | C4 | sing | 1.54Å | 1.55Å | |
C1 | C2 | sing | 1.54Å | 1.55Å | |
C4 | C3 | sing | 1.54Å | 1.55Å | |
C2 | C3 | sing | 1.54Å | 1.56Å | |
C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C5 | sing | 1.51Å | 1.53Å | |
C3 | C20 | sing | 1.51Å | 1.53Å | |
C5 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C11 | sing | 1.48Å | 1.48Å | |
C20 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
C20 | N4 | sing | 1.36Å | 1.41Å | Aromatic |
O | C15 | doub | 1.22Å | 1.22Å | |
N2 | N3 | sing | 1.29Å | 1.40Å | Aromatic |
C22 | N4 | sing | 1.47Å | 1.46Å | |
C11 | C15 | sing | 1.42Å | 1.47Å | |
C11 | C12 | doub | 1.38Å | 1.36Å | |
C15 | N | sing | 1.35Å | 1.38Å | |
N4 | C21 | sing | 1.35Å | 1.35Å | Aromatic |
C12 | C13 | sing | 1.41Å | 1.42Å | |
N | C14 | sing | 1.37Å | 1.36Å | |
N3 | C21 | doub | 1.31Å | 1.31Å | Aromatic |
C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
C13 | C18 | sing | 1.47Å | 1.42Å | Aromatic |
C14 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
F1 | C19 | sing | 1.40Å | 1.32Å | |
N1 | C16 | sing | 1.47Å | 1.46Å | |
N1 | C17 | sing | 1.37Å | 1.35Å | Aromatic |
C18 | C19 | sing | 1.51Å | 1.47Å | |
C18 | C17 | doub | 1.34Å | 1.35Å | Aromatic |
C19 | F | sing | 1.40Å | 1.32Å | |
C19 | F2 | sing | 1.40Å | 1.32Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.08Å | 1.08Å | |
C16 | H8 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.08Å | 1.08Å | |
N | H16 | sing | 0.97Å | 1.00Å | |
C6 | H17 | sing | 1.08Å | 1.08Å | |
C4 | H18 | sing | 1.09Å | 1.10Å | |
C4 | H19 | sing | 1.09Å | 1.10Å | |
C | H20 | sing | 1.09Å | 1.10Å | |
C | H21 | sing | 1.09Å | 1.10Å | |
C | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | C4 | 118.6° | 113.6° |
C | C1 | C2 | 116.6° | 113.6° |
C | C1 | H1 | 110.8° | 112.9° |
C1 | C | H20 | 109.5° | 109.5° |
C1 | C | H21 | 109.5° | 109.5° |
C1 | C | H22 | 109.4° | 109.4° |
C4 | C1 | C2 | 88.1° | 87.1° |
C1 | C4 | C3 | 87.1° | 87.1° |
C4 | C1 | H1 | 110.5° | 113.7° |
C1 | C4 | H18 | 114.8° | 113.6° |
C1 | C4 | H19 | 114.7° | 113.7° |
C1 | C2 | C3 | 86.9° | 87.1° |
C2 | C1 | H1 | 110.5° | 113.6° |
C1 | C2 | H2 | 114.8° | 113.6° |
C1 | C2 | H3 | 114.8° | 113.7° |
C4 | C3 | C2 | 87.8° | 87.1° |
C4 | C3 | C5 | 119.8° | 113.6° |
C4 | C3 | C20 | 118.8° | 113.7° |
C3 | C4 | H18 | 114.7° | 113.6° |
C3 | C4 | H19 | 114.7° | 113.6° |
C2 | C3 | C5 | 111.1° | 113.6° |
C2 | C3 | C20 | 113.0° | 113.7° |
C3 | C2 | H2 | 114.8° | 113.5° |
C3 | C2 | H3 | 114.8° | 113.6° |
C7 | C6 | C5 | 120.5° | 120.3° |
C6 | C7 | C8 | 120.2° | 120.1° |
C6 | C7 | H4 | 119.9° | 119.9° |
C7 | C6 | H17 | 119.8° | 119.9° |
C6 | C5 | C3 | 123.0° | 119.9° |
C6 | C5 | C10 | 118.8° | 120.1° |
C5 | C6 | H17 | 119.8° | 119.8° |
C7 | C8 | C9 | 120.1° | 119.9° |
C8 | C7 | H4 | 119.9° | 120.0° |
C7 | C8 | H5 | 119.9° | 120.0° |
C5 | C3 | C20 | 105.4° | 112.8° |
C3 | C5 | C10 | 118.2° | 120.0° |
C3 | C20 | N2 | 124.5° | 126.4° |
C3 | C20 | N4 | 127.8° | 126.3° |
C5 | C10 | C9 | 121.2° | 119.9° |
C5 | C10 | H6 | 119.4° | 120.1° |
C8 | C9 | C10 | 119.2° | 119.7° |
C8 | C9 | C11 | 122.1° | 120.1° |
C9 | C8 | H5 | 119.9° | 120.1° |
C10 | C9 | C11 | 118.7° | 120.2° |
C9 | C10 | H6 | 119.4° | 120.0° |
C9 | C11 | C15 | 118.5° | 120.3° |
C9 | C11 | C12 | 121.5° | 120.3° |
N2 | C20 | N4 | 107.6° | 107.3° |
C20 | N2 | N3 | 108.0° | 109.7° |
C20 | N4 | C22 | 127.8° | 127.0° |
C20 | N4 | C21 | 106.4° | 106.0° |
O | C15 | C11 | 123.5° | 119.7° |
O | C15 | N | 118.8° | 119.6° |
N2 | N3 | C21 | 108.1° | 109.7° |
C22 | N4 | C21 | 125.8° | 127.0° |
N4 | C22 | H12 | 109.5° | 109.5° |
N4 | C22 | H13 | 109.5° | 109.5° |
N4 | C22 | H14 | 109.5° | 109.5° |
C15 | C11 | C12 | 120.0° | 119.4° |
C11 | C15 | N | 117.7° | 120.8° |
C11 | C12 | C13 | 121.6° | 118.9° |
C11 | C12 | H7 | 119.2° | 120.6° |
C15 | N | C14 | 120.5° | 120.9° |
C15 | N | H16 | 119.8° | 119.6° |
N4 | C21 | N3 | 109.8° | 107.3° |
N4 | C21 | H11 | 125.1° | 126.4° |
C12 | C13 | C14 | 116.2° | 120.0° |
C12 | C13 | C18 | 137.5° | 133.7° |
C13 | C12 | H7 | 119.2° | 120.5° |
N | C14 | C13 | 124.0° | 119.9° |
N | C14 | N1 | 127.9° | 132.7° |
C14 | N | H16 | 119.8° | 119.5° |
N3 | C21 | H11 | 125.1° | 126.4° |
C14 | C13 | C18 | 106.3° | 106.2° |
C13 | C14 | N1 | 108.1° | 107.4° |
C13 | C18 | C19 | 126.7° | 126.7° |
C13 | C18 | C17 | 107.0° | 106.6° |
C14 | N1 | C16 | 127.4° | 124.9° |
C14 | N1 | C17 | 108.2° | 110.2° |
F1 | C19 | C18 | 112.3° | 109.5° |
F1 | C19 | F | 105.9° | 109.5° |
F1 | C19 | F2 | 105.8° | 109.4° |
C16 | N1 | C17 | 124.5° | 124.9° |
N1 | C16 | H8 | 109.5° | 109.5° |
N1 | C16 | H9 | 109.5° | 109.4° |
N1 | C16 | H10 | 109.5° | 109.5° |
N1 | C17 | C18 | 110.4° | 109.6° |
N1 | C17 | H15 | 124.8° | 125.2° |
C19 | C18 | C17 | 126.3° | 126.7° |
C18 | C19 | F | 111.7° | 109.5° |
C18 | C19 | F2 | 112.4° | 109.5° |
C18 | C17 | H15 | 124.8° | 125.2° |
F | C19 | F2 | 108.2° | 109.5° |
H2 | C2 | H3 | 109.5° | 112.9° |
H8 | C16 | H9 | 109.4° | 109.5° |
H8 | C16 | H10 | 109.5° | 109.4° |
H9 | C16 | H10 | 109.5° | 109.5° |
H12 | C22 | H13 | 109.5° | 109.5° |
H12 | C22 | H14 | 109.5° | 109.5° |
H13 | C22 | H14 | 109.5° | 109.5° |
H18 | C4 | H19 | 109.5° | 112.9° |
H20 | C | H21 | 109.5° | 109.5° |
H20 | C | H22 | 109.5° | 109.5° |
H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | C4 | C2 | 119.4° | 114.6° |
C | C1 | C4 | H1 | 129.4° | 130.9° |
C | C1 | C2 | H1 | 127.6° | 130.9° |
C | C1 | C4 | C3 | 143.3° | 140.0° |
C | C1 | C2 | C3 | 145.0° | 140.0° |
C | C1 | C2 | H2 | 29.1° | 25.5° |
C | C1 | C2 | H3 | 99.1° | 105.5° |
C | C1 | C4 | H18 | 100.7° | 105.5° |
C | C1 | C4 | H19 | 27.3° | 25.4° |
C1 | C | H20 | H21 | 120.0° | 120.0° |
C1 | C | H20 | H22 | 120.0° | 119.9° |
C1 | C | H21 | H22 | 120.0° | 120.0° |
C4 | C1 | C2 | H1 | 111.2° | 114.6° |
C1 | C4 | C3 | H18 | 116.0° | 114.5° |
C1 | C4 | C3 | H19 | 116.0° | 114.6° |
C4 | C1 | C2 | C3 | 23.8° | 25.4° |
C1 | C4 | C3 | C5 | 89.4° | 89.1° |
C1 | C4 | C3 | C20 | 138.9° | 140.0° |
C4 | C1 | C2 | H2 | 92.2° | 89.0° |
C4 | C1 | C2 | H3 | 139.7° | 140.0° |
C1 | C4 | H18 | H19 | 130.7° | 131.3° |
C4 | C1 | C | H20 | 180.0° | 60.0° |
C4 | C1 | C | H21 | 60.0° | 180.0° |
C4 | C1 | C | H22 | 60.0° | 60.0° |
C1 | C2 | C3 | H2 | 115.9° | 114.5° |
C1 | C2 | C3 | H3 | 115.9° | 114.6° |
C1 | C2 | C3 | C5 | 97.4° | 89.2° |
C1 | C2 | C3 | C20 | 144.3° | 140.1° |
C1 | C2 | H2 | H3 | 130.8° | 131.3° |
C2 | C1 | C4 | H18 | 139.9° | 139.9° |
C2 | C1 | C4 | H19 | 92.1° | 89.2° |
C2 | C1 | C | H20 | 76.7° | 157.5° |
C2 | C1 | C | H21 | 43.3° | 82.5° |
C2 | C1 | C | H22 | 163.2° | 37.5° |
C4 | C3 | C2 | C5 | 121.2° | 114.6° |
C4 | C3 | C2 | C20 | 120.5° | 114.6° |
C4 | C3 | C5 | C6 | 18.2° | 92.2° |
C4 | C3 | C5 | C20 | 137.2° | 131.3° |
C4 | C3 | C5 | C10 | 161.9° | 87.2° |
C4 | C3 | C20 | N2 | 102.9° | 15.5° |
C4 | C3 | C20 | N4 | 77.4° | 164.8° |
C3 | C4 | C1 | H1 | 87.3° | 89.1° |
C4 | C3 | C2 | H2 | 92.2° | 89.1° |
C4 | C3 | C2 | H3 | 139.7° | 140.0° |
C3 | C4 | H18 | H19 | 130.6° | 131.3° |
C2 | C3 | C5 | C6 | 118.2° | 5.3° |
C2 | C3 | C5 | C20 | 122.8° | 131.2° |
C2 | C3 | C5 | C10 | 61.9° | 175.3° |
C2 | C3 | C20 | N2 | 2.2° | 113.1° |
C2 | C3 | C20 | N4 | 178.1° | 67.2° |
C3 | C2 | C1 | H1 | 87.4° | 89.2° |
C3 | C2 | H2 | H3 | 130.7° | 131.2° |
C2 | C3 | C4 | H18 | 139.7° | 139.9° |
C2 | C3 | C4 | H19 | 92.2° | 89.2° |
C7 | C6 | C5 | H17 | 180.0° | 179.4° |
C6 | C7 | C8 | H4 | 180.0° | 179.8° |
C7 | C6 | C5 | C3 | 179.9° | 180.0° |
C7 | C6 | C5 | C10 | 0.1° | 0.6° |
C6 | C7 | C8 | C9 | 0.2° | 0.3° |
C6 | C7 | C8 | H5 | 179.8° | 179.8° |
C5 | C6 | C7 | C8 | 0.2° | 0.6° |
C6 | C5 | C3 | C10 | 179.9° | 179.4° |
C6 | C5 | C3 | C20 | 119.0° | 136.5° |
C6 | C5 | C10 | C9 | 0.3° | 0.3° |
C5 | C6 | C7 | H4 | 179.8° | 179.6° |
C6 | C5 | C10 | H6 | 179.7° | 179.7° |
C7 | C8 | C9 | H5 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.0° | 0.0° |
C7 | C8 | C9 | C11 | 179.8° | 180.0° |
C8 | C7 | C6 | H17 | 179.8° | 180.0° |
C3 | C5 | C10 | C9 | 179.8° | 179.7° |
C5 | C3 | C20 | N2 | 119.3° | 115.7° |
C5 | C3 | C20 | N4 | 60.4° | 64.0° |
C5 | C3 | C2 | H2 | 146.6° | 156.3° |
C5 | C3 | C2 | H3 | 18.5° | 25.5° |
C3 | C5 | C10 | H6 | 0.2° | 0.3° |
C3 | C5 | C6 | H17 | 0.1° | 0.6° |
C5 | C3 | C4 | H18 | 26.6° | 25.4° |
C5 | C3 | C4 | H19 | 154.6° | 156.3° |
C20 | C3 | C5 | C10 | 60.9° | 44.1° |
C3 | C20 | N2 | N4 | 179.7° | 179.8° |
C3 | C20 | N2 | N3 | 180.0° | 180.0° |
C3 | C20 | N4 | C22 | 0.3° | 0.1° |
C3 | C20 | N4 | C21 | 180.0° | 180.0° |
C20 | C3 | C2 | H2 | 28.3° | 25.6° |
C20 | C3 | C2 | H3 | 99.8° | 105.3° |
C20 | C3 | C4 | H18 | 105.1° | 105.5° |
C20 | C3 | C4 | H19 | 23.0° | 25.4° |
C5 | C10 | C9 | C8 | 0.2° | 0.0° |
C5 | C10 | C9 | H6 | 180.0° | 180.0° |
C5 | C10 | C9 | C11 | 179.9° | 180.0° |
C10 | C5 | C6 | H17 | 179.9° | 180.0° |
C8 | C9 | C10 | C11 | 179.9° | 180.0° |
C8 | C9 | C11 | C15 | 147.5° | 115.0° |
C8 | C9 | C11 | C12 | 32.7° | 65.2° |
C9 | C8 | C7 | H4 | 179.8° | 179.9° |
C8 | C9 | C10 | H6 | 179.8° | 180.0° |
C10 | C9 | C11 | C15 | 32.6° | 65.0° |
C10 | C9 | C11 | C12 | 147.2° | 114.8° |
C10 | C9 | C8 | H5 | 180.0° | 179.9° |
C9 | C11 | C15 | O | 0.5° | 0.1° |
C9 | C11 | C15 | C12 | 179.8° | 179.8° |
C9 | C11 | C15 | N | 179.5° | 179.7° |
C9 | C11 | C12 | C13 | 179.2° | 180.0° |
C11 | C9 | C8 | H5 | 0.1° | 0.0° |
C11 | C9 | C10 | H6 | 0.1° | 0.0° |
C9 | C11 | C12 | H7 | 0.8° | 0.0° |
N2 | C20 | N4 | C22 | 180.0° | 179.8° |
N2 | C20 | N4 | C21 | 0.2° | 0.2° |
C20 | N2 | N3 | C21 | 0.2° | 0.2° |
N4 | C20 | N2 | N3 | 0.2° | 0.3° |
C20 | N4 | C22 | C21 | 179.7° | 179.9° |
C20 | N4 | C21 | N3 | 0.1° | 0.1° |
C20 | N4 | C21 | H11 | 179.9° | 180.0° |
C20 | N4 | C22 | H12 | 180.0° | 91.3° |
C20 | N4 | C22 | H13 | 60.0° | 148.7° |
C20 | N4 | C22 | H14 | 60.0° | 28.6° |
O | C15 | C11 | N | 180.0° | 179.8° |
O | C15 | C11 | C12 | 179.7° | 179.7° |
O | C15 | N | C14 | 179.2° | 179.7° |
O | C15 | N | H16 | 0.8° | 0.3° |
N2 | N3 | C21 | N4 | 0.0° | 0.0° |
N2 | N3 | C21 | H11 | 179.9° | 179.9° |
C22 | N4 | C21 | N3 | 179.8° | 179.9° |
C22 | N4 | C21 | H11 | 0.2° | 0.0° |
N4 | C22 | H12 | H13 | 120.0° | 120.0° |
N4 | C22 | H12 | H14 | 120.0° | 120.0° |
N4 | C22 | H13 | H14 | 120.0° | 120.0° |
C15 | C11 | C12 | C13 | 0.6° | 0.2° |
C11 | C15 | N | C14 | 0.7° | 0.5° |
C15 | C11 | C12 | H7 | 179.4° | 179.8° |
C11 | C15 | N | H16 | 179.3° | 179.9° |
C12 | C11 | C15 | N | 0.3° | 0.5° |
C11 | C12 | C13 | H7 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C11 | C12 | C13 | C18 | 178.2° | 180.0° |
C15 | N | C14 | H16 | 180.0° | 179.4° |
C15 | N | C14 | C13 | 1.5° | 0.3° |
C15 | N | C14 | N1 | 179.0° | 179.7° |
N4 | C21 | N3 | H11 | 180.0° | 179.9° |
C21 | N4 | C22 | H12 | 0.3° | 88.7° |
C21 | N4 | C22 | H13 | 120.3° | 31.2° |
C21 | N4 | C22 | H14 | 119.7° | 151.3° |
C12 | C13 | C14 | N | 1.2° | 0.0° |
C12 | C13 | C14 | C18 | 178.6° | 180.0° |
C12 | C13 | C14 | N1 | 179.3° | 180.0° |
C12 | C13 | C18 | C19 | 1.5° | 0.0° |
C12 | C13 | C18 | C17 | 178.8° | 180.0° |
N | C14 | C13 | N1 | 179.5° | 180.0° |
N | C14 | C13 | C18 | 179.8° | 180.0° |
N | C14 | N1 | C16 | 0.1° | 0.0° |
N | C14 | N1 | C17 | 179.9° | 180.0° |
C13 | C14 | N1 | C16 | 179.6° | 180.0° |
C13 | C14 | N1 | C17 | 0.4° | 0.0° |
C14 | C13 | C18 | C19 | 179.7° | 180.0° |
C14 | C13 | C18 | C17 | 0.6° | 0.0° |
C14 | C13 | C12 | H7 | 179.9° | 180.0° |
C13 | C14 | N | H16 | 178.5° | 179.7° |
C18 | C13 | C14 | N1 | 0.6° | 0.0° |
C13 | C18 | C19 | F1 | 49.5° | 60.0° |
C13 | C18 | C17 | N1 | 0.4° | 0.0° |
C13 | C18 | C19 | C17 | 179.6° | 180.0° |
C13 | C18 | C19 | F | 69.4° | 180.0° |
C13 | C18 | C19 | F2 | 168.7° | 60.0° |
C18 | C13 | C12 | H7 | 1.8° | 0.1° |
C13 | C18 | C17 | H15 | 179.6° | 179.9° |
C14 | N1 | C16 | C17 | 180.0° | 180.0° |
C14 | N1 | C17 | C18 | 0.0° | 0.0° |
C14 | N1 | C16 | H8 | 180.0° | 90.0° |
C14 | N1 | C16 | H9 | 60.0° | 150.0° |
C14 | N1 | C16 | H10 | 60.0° | 30.0° |
C14 | N1 | C17 | H15 | 180.0° | 180.0° |
N1 | C14 | N | H16 | 1.0° | 0.3° |
F1 | C19 | C18 | F | 118.8° | 120.0° |
F1 | C19 | C18 | F2 | 119.2° | 120.0° |
F1 | C19 | C18 | C17 | 130.1° | 120.0° |
F1 | C19 | F | F2 | 113.1° | 120.0° |
C16 | N1 | C17 | C18 | 180.0° | 180.0° |
N1 | C16 | H8 | H9 | 120.0° | 120.0° |
N1 | C16 | H8 | H10 | 120.0° | 120.0° |
N1 | C16 | H9 | H10 | 120.0° | 120.0° |
C16 | N1 | C17 | H15 | 0.0° | 0.0° |
N1 | C17 | C18 | C19 | 180.0° | 180.0° |
N1 | C17 | C18 | H15 | 180.0° | 179.9° |
C17 | N1 | C16 | H8 | 0.0° | 90.0° |
C17 | N1 | C16 | H9 | 120.0° | 30.0° |
C17 | N1 | C16 | H10 | 120.0° | 150.0° |
C18 | C19 | F | F2 | 124.3° | 120.0° |
C19 | C18 | C17 | H15 | 0.0° | 0.1° |
C17 | C18 | C19 | F | 111.0° | 0.1° |
C17 | C18 | C19 | F2 | 10.9° | 120.1° |
H1 | C1 | C2 | H2 | 156.7° | 156.4° |
H1 | C1 | C2 | H3 | 28.5° | 25.4° |
H1 | C1 | C4 | H18 | 28.7° | 25.4° |
H1 | C1 | C4 | H19 | 156.7° | 156.3° |
H1 | C1 | C | H20 | 50.7° | 71.3° |
H1 | C1 | C | H21 | 170.7° | 48.8° |
H1 | C1 | C | H22 | 69.3° | 168.7° |
H4 | C7 | C8 | H5 | 0.2° | 0.0° |
H4 | C7 | C6 | H17 | 0.2° | 0.2° |
H8 | C16 | H9 | H10 | 120.0° | 120.0° |
H12 | C22 | H13 | H14 | 120.0° | 120.0° |
H20 | C | H21 | H22 | 120.0° | 120.0° |