XOV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F26 | C5 | sing | 1.35Å | 1.36Å | |
C3 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
CL27 | C6 | sing | 1.74Å | 1.71Å | |
C6 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | O25 | sing | 1.36Å | 1.40Å | |
O25 | C19 | sing | 1.43Å | 1.43Å | |
C10 | C14 | sing | 1.53Å | 1.52Å | |
C10 | C17 | sing | 1.53Å | 1.54Å | |
C19 | C17 | sing | 1.53Å | 1.51Å | |
C14 | N21 | sing | 1.47Å | 1.47Å | |
C17 | C9 | sing | 1.53Å | 1.54Å | |
O23 | C8 | doub | 1.21Å | 1.22Å | |
N21 | C8 | sing | 1.35Å | 1.39Å | |
N21 | C13 | sing | 1.47Å | 1.47Å | |
C9 | C13 | sing | 1.53Å | 1.53Å | |
C8 | C16 | sing | 1.51Å | 1.53Å | |
C16 | C12 | sing | 1.54Å | 1.54Å | |
C16 | C11 | sing | 1.54Å | 1.57Å | |
C12 | C18 | sing | 1.53Å | 1.55Å | |
C11 | C18 | sing | 1.53Å | 1.54Å | |
C18 | C15 | sing | 1.53Å | 1.52Å | |
C18 | N20 | sing | 1.46Å | 1.48Å | |
C15 | O24 | sing | 1.46Å | 1.44Å | |
N20 | C7 | sing | 1.34Å | 1.38Å | |
O24 | C7 | sing | 1.34Å | 1.41Å | |
C7 | O22 | doub | 1.22Å | 1.23Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å | |
C3 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.09Å | 1.10Å | |
N20 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F26 | C5 | C3 | 119.2° | 120.0° |
F26 | C5 | C2 | 121.0° | 120.0° |
C5 | C3 | C6 | 118.8° | 120.0° |
C3 | C5 | C2 | 119.8° | 120.1° |
C5 | C3 | H10 | 120.6° | 120.0° |
C3 | C6 | CL27 | 116.9° | 120.0° |
C3 | C6 | C4 | 121.8° | 119.9° |
C6 | C3 | H10 | 120.6° | 120.0° |
C5 | C2 | C1 | 121.2° | 120.0° |
C5 | C2 | H9 | 119.4° | 120.0° |
CL27 | C6 | C4 | 121.3° | 120.1° |
C6 | C4 | C1 | 119.1° | 120.0° |
C6 | C4 | O25 | 118.4° | 120.0° |
C2 | C1 | C4 | 119.3° | 120.0° |
C2 | C1 | H8 | 120.4° | 120.0° |
C1 | C2 | H9 | 119.4° | 119.9° |
C1 | C4 | O25 | 122.4° | 120.0° |
C4 | C1 | H8 | 120.4° | 120.0° |
C4 | O25 | C19 | 112.9° | 117.0° |
O25 | C19 | C17 | 106.7° | 109.5° |
O25 | C19 | H20 | 110.2° | 109.4° |
O25 | C19 | H21 | 110.2° | 109.4° |
C14 | C10 | C17 | 113.9° | 109.3° |
C10 | C14 | N21 | 111.1° | 108.8° |
C14 | C10 | H1 | 108.4° | 109.5° |
C14 | C10 | H2 | 108.4° | 109.5° |
C10 | C14 | H17 | 109.1° | 109.5° |
C10 | C14 | H18 | 109.1° | 109.6° |
C10 | C17 | C19 | 109.9° | 109.5° |
C10 | C17 | C9 | 111.1° | 109.6° |
C17 | C10 | H1 | 108.4° | 109.5° |
C17 | C10 | H2 | 108.4° | 109.5° |
C10 | C17 | H7 | 107.2° | 109.4° |
C19 | C17 | C9 | 113.5° | 109.4° |
C19 | C17 | H7 | 107.6° | 109.5° |
C17 | C19 | H20 | 110.2° | 109.5° |
C17 | C19 | H21 | 110.1° | 109.5° |
C14 | N21 | C8 | 118.8° | 120.6° |
C14 | N21 | C13 | 116.7° | 118.7° |
N21 | C14 | H17 | 109.0° | 109.6° |
N21 | C14 | H18 | 109.1° | 109.6° |
C17 | C9 | C13 | 112.0° | 109.3° |
C9 | C17 | H7 | 107.2° | 109.4° |
C17 | C9 | H11 | 108.8° | 109.6° |
C17 | C9 | H12 | 108.8° | 109.5° |
O23 | C8 | N21 | 121.4° | 120.0° |
O23 | C8 | C16 | 123.3° | 120.0° |
C8 | N21 | C13 | 123.5° | 120.7° |
N21 | C8 | C16 | 115.3° | 120.0° |
N21 | C13 | C9 | 110.6° | 108.8° |
N21 | C13 | H3 | 109.2° | 109.5° |
N21 | C13 | H4 | 109.2° | 109.7° |
C9 | C13 | H3 | 109.2° | 109.6° |
C9 | C13 | H4 | 109.2° | 109.6° |
C13 | C9 | H11 | 108.8° | 109.5° |
C13 | C9 | H12 | 108.8° | 109.5° |
C8 | C16 | C12 | 113.9° | 113.6° |
C8 | C16 | C11 | 122.3° | 113.6° |
C8 | C16 | H19 | 111.0° | 112.8° |
C12 | C16 | C11 | 86.0° | 87.3° |
C16 | C12 | C18 | 87.9° | 86.8° |
C16 | C12 | H15 | 114.6° | 113.7° |
C16 | C12 | H16 | 114.5° | 113.8° |
C12 | C16 | H19 | 110.8° | 113.6° |
C16 | C11 | C18 | 87.2° | 86.8° |
C16 | C11 | H13 | 114.7° | 113.6° |
C16 | C11 | H14 | 114.7° | 113.7° |
C11 | C16 | H19 | 110.4° | 113.6° |
C12 | C18 | C11 | 86.9° | 88.1° |
C12 | C18 | C15 | 118.7° | 115.8° |
C12 | C18 | N20 | 114.1° | 116.2° |
C18 | C12 | H15 | 114.5° | 113.6° |
C18 | C12 | H16 | 114.6° | 113.6° |
C11 | C18 | C15 | 116.1° | 115.7° |
C11 | C18 | N20 | 118.3° | 116.2° |
C18 | C11 | H13 | 114.7° | 113.7° |
C18 | C11 | H14 | 114.7° | 113.7° |
C15 | C18 | N20 | 103.3° | 104.8° |
C18 | C15 | O24 | 102.2° | 103.5° |
C18 | C15 | H5 | 111.3° | 110.4° |
C18 | C15 | H6 | 111.3° | 110.8° |
C18 | N20 | C7 | 110.3° | 108.4° |
C18 | N20 | H22 | 124.8° | 125.8° |
C15 | O24 | C7 | 111.7° | 109.4° |
O24 | C15 | H5 | 111.2° | 110.6° |
O24 | C15 | H6 | 111.3° | 110.6° |
N20 | C7 | O24 | 106.7° | 113.9° |
N20 | C7 | O22 | 127.8° | 123.1° |
C7 | N20 | H22 | 124.9° | 125.8° |
O24 | C7 | O22 | 125.4° | 123.1° |
H1 | C10 | H2 | 109.4° | 109.5° |
H3 | C13 | H4 | 109.5° | 109.6° |
H5 | C15 | H6 | 109.5° | 110.6° |
H11 | C9 | H12 | 109.5° | 109.5° |
H13 | C11 | H14 | 109.5° | 112.9° |
H15 | C12 | H16 | 109.5° | 112.9° |
H17 | C14 | H18 | 109.5° | 109.7° |
H20 | C19 | H21 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F26 | C5 | C3 | C2 | 180.0° | 179.5° |
F26 | C5 | C3 | C6 | 179.4° | 179.8° |
F26 | C5 | C2 | C1 | 179.4° | 180.0° |
F26 | C5 | C2 | H9 | 0.6° | 0.5° |
F26 | C5 | C3 | H10 | 0.6° | 0.5° |
C5 | C3 | C6 | H10 | 180.0° | 179.2° |
C5 | C3 | C6 | CL27 | 179.4° | 179.4° |
C5 | C3 | C6 | C4 | 0.3° | 0.5° |
C3 | C5 | C2 | C1 | 0.6° | 0.5° |
C3 | C5 | C2 | H9 | 179.4° | 180.0° |
C6 | C3 | C5 | C2 | 0.6° | 0.8° |
C3 | C6 | CL27 | C4 | 179.1° | 180.0° |
C3 | C6 | C4 | C1 | 1.2° | 0.0° |
C3 | C6 | C4 | O25 | 179.3° | 179.8° |
C5 | C2 | C1 | H9 | 180.0° | 179.5° |
C5 | C2 | C1 | C4 | 0.2° | 0.0° |
C5 | C2 | C1 | H8 | 179.8° | 179.9° |
C2 | C5 | C3 | H10 | 179.4° | 180.0° |
CL27 | C6 | C4 | C1 | 179.8° | 179.9° |
CL27 | C6 | C4 | O25 | 0.2° | 0.3° |
CL27 | C6 | C3 | H10 | 0.6° | 0.2° |
C6 | C4 | C1 | C2 | 1.1° | 0.2° |
C6 | C4 | C1 | O25 | 179.5° | 179.8° |
C6 | C4 | O25 | C19 | 160.8° | 179.7° |
C6 | C4 | C1 | H8 | 178.9° | 179.7° |
C4 | C6 | C3 | H10 | 179.7° | 179.7° |
C2 | C1 | C4 | H8 | 180.0° | 179.9° |
C2 | C1 | C4 | O25 | 179.3° | 180.0° |
C1 | C4 | O25 | C19 | 19.6° | 0.0° |
C4 | C1 | C2 | H9 | 179.7° | 179.5° |
C4 | O25 | C19 | C17 | 168.1° | 180.0° |
O25 | C4 | C1 | H8 | 0.6° | 0.1° |
C4 | O25 | C19 | H20 | 48.5° | 60.0° |
C4 | O25 | C19 | H21 | 72.4° | 60.0° |
O25 | C19 | C17 | C10 | 61.8° | 175.0° |
O25 | C19 | C17 | H20 | 119.6° | 120.0° |
O25 | C19 | C17 | H21 | 119.6° | 120.0° |
O25 | C19 | C17 | C9 | 173.1° | 64.9° |
O25 | C19 | C17 | H7 | 54.7° | 55.0° |
O25 | C19 | H20 | H21 | 121.3° | 119.9° |
C14 | C10 | C17 | H1 | 120.7° | 120.0° |
C14 | C10 | C17 | H2 | 120.7° | 119.9° |
C14 | C10 | C17 | C19 | 175.3° | 178.6° |
C10 | C14 | N21 | H17 | 120.2° | 119.7° |
C10 | C14 | N21 | H18 | 120.3° | 119.8° |
C14 | C10 | C17 | C9 | 48.8° | 61.3° |
C10 | C14 | N21 | C8 | 138.4° | 126.4° |
C10 | C14 | N21 | C13 | 52.7° | 53.6° |
C14 | C10 | H1 | H2 | 118.0° | 120.0° |
C14 | C10 | C17 | H7 | 68.1° | 58.7° |
C10 | C14 | H17 | H18 | 119.3° | 120.3° |
C10 | C17 | C19 | C9 | 125.1° | 120.1° |
C10 | C17 | C19 | H7 | 116.4° | 120.0° |
C17 | C10 | C14 | N21 | 48.4° | 54.6° |
C10 | C17 | C9 | H7 | 116.8° | 120.0° |
C10 | C17 | C9 | C13 | 50.7° | 61.4° |
C17 | C10 | H1 | H2 | 118.0° | 120.1° |
C10 | C17 | C9 | H11 | 69.7° | 178.7° |
C10 | C17 | C9 | H12 | 171.0° | 58.6° |
C17 | C10 | C14 | H17 | 71.8° | 65.2° |
C17 | C10 | C14 | H18 | 168.7° | 174.4° |
C10 | C17 | C19 | H20 | 57.8° | 65.0° |
C10 | C17 | C19 | H21 | 178.7° | 55.0° |
C19 | C17 | C9 | H7 | 118.7° | 119.9° |
C19 | C17 | C9 | C13 | 175.1° | 178.6° |
C19 | C17 | C10 | H1 | 54.6° | 58.6° |
C19 | C17 | C10 | H2 | 64.0° | 61.4° |
C19 | C17 | C9 | H11 | 54.8° | 58.6° |
C19 | C17 | C9 | H12 | 64.5° | 61.4° |
C17 | C19 | H20 | H21 | 121.2° | 120.0° |
C14 | N21 | C8 | O23 | 4.0° | 0.0° |
C14 | N21 | C8 | C13 | 168.2° | 180.0° |
C14 | N21 | C13 | C9 | 55.2° | 53.6° |
C14 | N21 | C8 | C16 | 175.6° | 180.0° |
N21 | C14 | C10 | H1 | 72.2° | 174.6° |
N21 | C14 | C10 | H2 | 169.1° | 65.4° |
C14 | N21 | C13 | H3 | 64.9° | 173.4° |
C14 | N21 | C13 | H4 | 175.4° | 66.3° |
N21 | C14 | H17 | H18 | 119.2° | 120.4° |
C17 | C9 | C13 | N21 | 52.9° | 54.6° |
C17 | C9 | C13 | H11 | 120.4° | 120.0° |
C17 | C9 | C13 | H12 | 120.4° | 120.0° |
C9 | C17 | C10 | H1 | 71.9° | 178.7° |
C9 | C17 | C10 | H2 | 169.4° | 58.6° |
C17 | C9 | C13 | H3 | 67.2° | 174.4° |
C17 | C9 | C13 | H4 | 173.1° | 65.3° |
C17 | C9 | H11 | H12 | 118.8° | 120.1° |
C9 | C17 | C19 | H20 | 67.3° | 55.1° |
C9 | C17 | C19 | H21 | 53.5° | 175.1° |
O23 | C8 | N21 | C16 | 179.6° | 179.9° |
O23 | C8 | N21 | C13 | 172.2° | 180.0° |
O23 | C8 | C16 | C12 | 21.9° | 0.0° |
O23 | C8 | C16 | C11 | 122.8° | 97.7° |
O23 | C8 | C16 | H19 | 103.9° | 131.1° |
C8 | N21 | C13 | C9 | 136.4° | 126.4° |
N21 | C8 | C16 | C12 | 157.8° | 180.0° |
N21 | C8 | C16 | C11 | 56.8° | 82.3° |
C8 | N21 | C13 | H3 | 103.5° | 6.5° |
C8 | N21 | C13 | H4 | 16.2° | 113.8° |
C8 | N21 | C14 | H17 | 101.4° | 113.9° |
C8 | N21 | C14 | H18 | 18.1° | 6.6° |
N21 | C8 | C16 | H19 | 76.4° | 48.9° |
N21 | C13 | C9 | H3 | 120.2° | 119.8° |
N21 | C13 | C9 | H4 | 120.2° | 119.9° |
C13 | N21 | C8 | C16 | 7.5° | 0.1° |
N21 | C13 | H3 | H4 | 119.4° | 120.4° |
N21 | C13 | C9 | H11 | 67.5° | 174.6° |
N21 | C13 | C9 | H12 | 173.3° | 65.4° |
C13 | N21 | C14 | H17 | 67.6° | 66.1° |
C13 | N21 | C14 | H18 | 172.9° | 173.4° |
C9 | C13 | H3 | H4 | 119.5° | 120.4° |
C13 | C9 | C17 | H7 | 66.2° | 58.7° |
C13 | C9 | H11 | H12 | 118.8° | 120.0° |
C8 | C16 | C12 | C11 | 123.7° | 114.6° |
C8 | C16 | C12 | H19 | 125.9° | 130.7° |
C8 | C16 | C11 | H19 | 133.5° | 130.8° |
C8 | C16 | C12 | C18 | 149.2° | 89.9° |
C8 | C16 | C11 | C18 | 141.5° | 89.9° |
C8 | C16 | C11 | H13 | 102.5° | 155.6° |
C8 | C16 | C11 | H14 | 25.5° | 24.6° |
C8 | C16 | C12 | H15 | 33.1° | 24.5° |
C8 | C16 | C12 | H16 | 94.6° | 155.6° |
C12 | C16 | C11 | H19 | 110.7° | 114.6° |
C16 | C12 | C18 | H15 | 116.1° | 114.5° |
C16 | C12 | C18 | H16 | 116.1° | 114.6° |
C12 | C16 | C11 | C18 | 25.6° | 24.7° |
C16 | C12 | C18 | C15 | 92.2° | 142.7° |
C16 | C12 | C18 | N20 | 145.7° | 93.6° |
C12 | C16 | C11 | H13 | 141.7° | 89.8° |
C12 | C16 | C11 | H14 | 90.4° | 139.2° |
C16 | C12 | H15 | H16 | 130.2° | 131.6° |
C16 | C11 | C18 | H13 | 116.0° | 114.5° |
C16 | C11 | C18 | H14 | 116.0° | 114.5° |
C16 | C11 | C18 | C15 | 95.0° | 142.7° |
C16 | C11 | C18 | N20 | 141.3° | 93.6° |
C16 | C11 | H13 | H14 | 130.6° | 131.4° |
C11 | C16 | C12 | H15 | 90.6° | 139.1° |
C11 | C16 | C12 | H16 | 141.7° | 89.7° |
C12 | C18 | C11 | C15 | 120.5° | 117.8° |
C12 | C18 | C11 | N20 | 115.8° | 118.5° |
C12 | C18 | C15 | N20 | 127.4° | 129.5° |
C12 | C18 | C15 | O24 | 104.0° | 129.5° |
C12 | C18 | N20 | C7 | 110.8° | 129.3° |
C12 | C18 | C15 | H5 | 14.8° | 11.0° |
C12 | C18 | C15 | H6 | 137.2° | 111.9° |
C12 | C18 | C11 | H13 | 141.6° | 89.6° |
C12 | C18 | C11 | H14 | 90.4° | 139.4° |
C18 | C12 | H15 | H16 | 130.3° | 131.3° |
C18 | C12 | C16 | H19 | 84.9° | 139.3° |
C12 | C18 | N20 | H22 | 69.2° | 50.6° |
C11 | C18 | C15 | N20 | 131.2° | 129.4° |
C11 | C18 | C15 | O24 | 154.5° | 129.4° |
C11 | C18 | N20 | C7 | 149.2° | 129.0° |
C11 | C18 | C15 | H5 | 86.7° | 112.1° |
C11 | C18 | C15 | H6 | 35.7° | 10.9° |
C18 | C11 | H13 | H14 | 130.6° | 131.4° |
C11 | C18 | C12 | H15 | 90.2° | 139.4° |
C11 | C18 | C12 | H16 | 142.1° | 89.7° |
C18 | C11 | C16 | H19 | 85.1° | 139.3° |
C11 | C18 | N20 | H22 | 30.8° | 51.1° |
C18 | C15 | O24 | H5 | 118.8° | 118.3° |
C18 | C15 | O24 | H6 | 118.8° | 118.8° |
C15 | C18 | N20 | C7 | 19.4° | 0.1° |
C18 | C15 | O24 | C7 | 21.2° | 0.1° |
C18 | C15 | H5 | H6 | 123.4° | 123.1° |
C15 | C18 | C11 | H13 | 21.0° | 28.2° |
C15 | C18 | C11 | H14 | 149.0° | 102.8° |
C15 | C18 | C12 | H15 | 151.7° | 102.8° |
C15 | C18 | C12 | H16 | 24.0° | 28.1° |
C15 | C18 | N20 | H22 | 160.6° | 179.8° |
N20 | C18 | C15 | O24 | 23.4° | 0.0° |
C18 | N20 | C7 | H22 | 180.0° | 179.9° |
C18 | N20 | C7 | O24 | 6.8° | 0.2° |
C18 | N20 | C7 | O22 | 169.7° | 180.0° |
N20 | C18 | C15 | H5 | 142.2° | 118.5° |
N20 | C18 | C15 | H6 | 95.4° | 118.6° |
N20 | C18 | C11 | H13 | 102.7° | 151.9° |
N20 | C18 | C11 | H14 | 25.3° | 20.9° |
N20 | C18 | C12 | H15 | 29.6° | 20.9° |
N20 | C18 | C12 | H16 | 98.1° | 151.8° |
C15 | O24 | C7 | N20 | 9.8° | 0.2° |
C15 | O24 | C7 | O22 | 173.6° | 180.0° |
O24 | C15 | H5 | H6 | 123.4° | 122.9° |
N20 | C7 | O24 | O22 | 176.6° | 179.8° |
C7 | O24 | C15 | H5 | 140.0° | 118.4° |
C7 | O24 | C15 | H6 | 97.6° | 118.7° |
O24 | C7 | N20 | H22 | 173.2° | 179.7° |
O22 | C7 | N20 | H22 | 10.3° | 0.1° |
H1 | C10 | C17 | H7 | 171.3° | 61.3° |
H1 | C10 | C14 | H17 | 167.5° | 54.9° |
H1 | C10 | C14 | H18 | 48.0° | 65.6° |
H2 | C10 | C17 | H7 | 52.6° | 178.6° |
H2 | C10 | C14 | H17 | 48.9° | 174.9° |
H2 | C10 | C14 | H18 | 70.7° | 54.5° |
H3 | C13 | C9 | H11 | 172.4° | 65.6° |
H3 | C13 | C9 | H12 | 53.1° | 54.4° |
H4 | C13 | C9 | H11 | 52.7° | 54.7° |
H4 | C13 | C9 | H12 | 66.5° | 174.7° |
H7 | C17 | C9 | H11 | 173.5° | 61.3° |
H7 | C17 | C9 | H12 | 54.2° | 178.6° |
H7 | C17 | C19 | H20 | 174.3° | 175.0° |
H7 | C17 | C19 | H21 | 64.9° | 65.0° |
H8 | C1 | C2 | H9 | 0.2° | 0.6° |
H13 | C11 | C16 | H19 | 31.0° | 24.8° |
H14 | C11 | C16 | H19 | 158.9° | 106.2° |
H15 | C12 | C16 | H19 | 159.0° | 106.2° |
H16 | C12 | C16 | H19 | 31.3° | 24.9° |