X4F
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | N09 | sing | 1.46Å | 1.52Å | |
C10 | C11 | sing | 1.51Å | 1.56Å | |
N09 | C08 | sing | 1.38Å | 1.41Å | |
N06 | C05 | doub | 1.31Å | 1.37Å | Aromatic |
N06 | N07 | sing | 1.40Å | 1.37Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.44Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | N07 | sing | 1.37Å | 1.41Å | Aromatic |
C08 | C17 | doub | 1.36Å | 1.41Å | Aromatic |
N07 | C27 | sing | 1.37Å | 1.43Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.46Å | Aromatic |
C04 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
C04 | C02 | sing | 1.51Å | 1.47Å | |
C27 | N26 | sing | 1.34Å | 1.36Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C03 | C02 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C01 | sing | 1.53Å | 1.53Å | |
C18 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
C18 | N19 | sing | 1.38Å | 1.43Å | |
N19 | C20 | sing | 1.46Å | 1.47Å | |
C21 | C20 | sing | 1.55Å | 1.56Å | |
C21 | N22 | sing | 1.49Å | 1.48Å | |
C20 | C24 | sing | 1.55Å | 1.58Å | |
N22 | C23 | sing | 1.48Å | 1.48Å | |
C24 | C23 | sing | 1.54Å | 1.57Å | |
C24 | O25 | sing | 1.43Å | 1.40Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C21 | H8 | sing | 1.09Å | 1.10Å | |
C24 | H9 | sing | 1.09Å | 1.10Å | |
C01 | H10 | sing | 1.09Å | 1.10Å | |
C01 | H11 | sing | 1.09Å | 1.10Å | |
C01 | H12 | sing | 1.09Å | 1.10Å | |
C02 | H13 | sing | 1.09Å | 1.10Å | |
C03 | H14 | sing | 1.09Å | 1.10Å | |
C03 | H15 | sing | 1.09Å | 1.10Å | |
C03 | H16 | sing | 1.09Å | 1.10Å | |
C05 | H17 | sing | 1.08Å | 1.08Å | |
C12 | H18 | sing | 1.08Å | 1.08Å | |
C14 | H19 | sing | 1.08Å | 1.08Å | |
C16 | H20 | sing | 1.08Å | 1.08Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
N09 | H23 | sing | 0.97Å | 1.00Å | |
N19 | H24 | sing | 0.97Å | 1.00Å | |
N22 | H25 | sing | 1.01Å | 1.00Å | |
O25 | H27 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N09 | C10 | C11 | 117.6° | 109.5° |
C10 | N09 | C08 | 127.6° | 120.0° |
N09 | C10 | H1 | 107.4° | 109.5° |
N09 | C10 | H2 | 107.4° | 109.5° |
C10 | N09 | H23 | 104.8° | 120.0° |
C10 | C11 | C12 | 119.2° | 120.0° |
C10 | C11 | C16 | 124.0° | 120.0° |
C11 | C10 | H1 | 107.4° | 109.4° |
C11 | C10 | H2 | 107.4° | 109.5° |
N09 | C08 | N07 | 126.8° | 120.5° |
N09 | C08 | C17 | 119.6° | 120.4° |
C08 | N09 | H23 | 104.8° | 120.0° |
C05 | N06 | N07 | 104.5° | 108.9° |
N06 | C05 | C04 | 112.7° | 108.9° |
N06 | C05 | H17 | 123.7° | 125.6° |
N06 | N07 | C08 | 125.7° | 132.5° |
N06 | N07 | C27 | 112.5° | 107.7° |
C05 | C04 | C27 | 104.8° | 107.6° |
C05 | C04 | C02 | 123.2° | 126.2° |
C04 | C05 | H17 | 123.6° | 125.5° |
C12 | C11 | C16 | 116.8° | 120.1° |
C11 | C12 | C13 | 121.6° | 120.0° |
C11 | C12 | H18 | 119.2° | 120.0° |
C11 | C16 | C15 | 122.1° | 119.9° |
C11 | C16 | H20 | 118.9° | 120.0° |
N07 | C08 | C17 | 113.6° | 119.1° |
C08 | N07 | C27 | 121.7° | 119.8° |
C08 | C17 | C18 | 121.6° | 119.3° |
C08 | C17 | H5 | 119.2° | 120.3° |
N07 | C27 | C04 | 105.4° | 106.9° |
N07 | C27 | N26 | 123.7° | 120.7° |
C12 | C13 | C14 | 120.0° | 120.0° |
C12 | C13 | H3 | 120.0° | 120.0° |
C13 | C12 | H18 | 119.3° | 120.0° |
C16 | C15 | C14 | 119.7° | 120.1° |
C16 | C15 | H4 | 120.2° | 119.9° |
C15 | C16 | H20 | 118.9° | 120.0° |
C17 | C18 | N26 | 123.2° | 120.2° |
C17 | C18 | N19 | 118.2° | 119.9° |
C18 | C17 | H5 | 119.2° | 120.4° |
C27 | C04 | C02 | 132.0° | 126.2° |
C04 | C27 | N26 | 130.9° | 132.4° |
C04 | C02 | C03 | 110.4° | 109.5° |
C04 | C02 | C01 | 116.3° | 109.5° |
C04 | C02 | H13 | 108.1° | 109.5° |
C27 | N26 | C18 | 116.2° | 120.9° |
C13 | C14 | C15 | 119.9° | 120.0° |
C14 | C13 | H3 | 120.0° | 120.0° |
C13 | C14 | H19 | 120.1° | 120.0° |
C03 | C02 | C01 | 107.1° | 109.5° |
C03 | C02 | H13 | 107.3° | 109.4° |
C02 | C03 | H14 | 109.5° | 109.4° |
C02 | C03 | H15 | 109.5° | 109.5° |
C02 | C03 | H16 | 109.5° | 109.5° |
C14 | C15 | H4 | 120.2° | 120.0° |
C15 | C14 | H19 | 120.1° | 120.0° |
C02 | C01 | H10 | 109.5° | 109.5° |
C02 | C01 | H11 | 109.4° | 109.5° |
C02 | C01 | H12 | 109.5° | 109.5° |
C01 | C02 | H13 | 107.2° | 109.5° |
N26 | C18 | N19 | 118.6° | 119.9° |
C18 | N19 | C20 | 128.3° | 120.0° |
C18 | N19 | H24 | 104.6° | 120.0° |
N19 | C20 | C21 | 117.5° | 110.9° |
N19 | C20 | C24 | 112.9° | 110.7° |
N19 | C20 | H6 | 108.8° | 110.6° |
C20 | N19 | H24 | 104.6° | 120.0° |
C20 | C21 | N22 | 108.9° | 103.2° |
C21 | C20 | C24 | 102.0° | 102.9° |
C21 | C20 | H6 | 107.6° | 110.7° |
C20 | C21 | H7 | 109.6° | 110.7° |
C20 | C21 | H8 | 109.6° | 110.7° |
C21 | N22 | C23 | 105.8° | 105.8° |
N22 | C21 | H7 | 109.6° | 110.7° |
N22 | C21 | H8 | 109.6° | 110.7° |
C21 | N22 | H25 | 110.4° | 111.0° |
C20 | C24 | C23 | 106.5° | 105.2° |
C20 | C24 | O25 | 109.9° | 110.3° |
C24 | C20 | H6 | 107.5° | 110.7° |
C20 | C24 | H9 | 109.6° | 110.3° |
N22 | C23 | C24 | 107.3° | 107.1° |
N22 | C23 | H21 | 110.0° | 109.9° |
N22 | C23 | H22 | 110.0° | 110.0° |
C23 | N22 | H25 | 110.4° | 111.0° |
C23 | C24 | O25 | 108.6° | 110.3° |
C23 | C24 | H9 | 109.8° | 110.3° |
C24 | C23 | H21 | 110.0° | 110.0° |
C24 | C23 | H22 | 110.0° | 109.9° |
O25 | C24 | H9 | 112.2° | 110.3° |
C24 | O25 | H27 | 109.5° | 114.0° |
H1 | C10 | H2 | 109.5° | 109.5° |
H7 | C21 | H8 | 109.5° | 110.7° |
H10 | C01 | H11 | 109.4° | 109.4° |
H10 | C01 | H12 | 109.5° | 109.4° |
H11 | C01 | H12 | 109.5° | 109.5° |
H14 | C03 | H15 | 109.5° | 109.5° |
H14 | C03 | H16 | 109.4° | 109.4° |
H15 | C03 | H16 | 109.5° | 109.5° |
H21 | C23 | H22 | 109.5° | 109.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N09 | C10 | C11 | H1 | 121.2° | 120.0° |
N09 | C10 | C11 | H2 | 121.2° | 120.0° |
C10 | N09 | C08 | H23 | 122.4° | 180.0° |
N09 | C10 | C11 | C12 | 150.0° | 90.0° |
N09 | C10 | C11 | C16 | 30.1° | 90.5° |
C10 | N09 | C08 | N07 | 145.9° | 180.0° |
C10 | N09 | C08 | C17 | 34.0° | 0.1° |
N09 | C10 | H1 | H2 | 116.4° | 120.0° |
C11 | C10 | N09 | C08 | 29.9° | 179.9° |
C10 | C11 | C12 | C16 | 180.0° | 179.4° |
C10 | C11 | C12 | C13 | 179.9° | 180.0° |
C10 | C11 | C16 | C15 | 179.7° | 179.7° |
C11 | C10 | H1 | H2 | 116.3° | 120.0° |
C10 | C11 | C12 | H18 | 0.1° | 0.0° |
C10 | C11 | C16 | H20 | 0.3° | 0.0° |
C11 | C10 | N09 | H23 | 92.5° | 0.0° |
N09 | C08 | N07 | N06 | 0.3° | 0.2° |
N09 | C08 | N07 | C17 | 179.9° | 179.9° |
N09 | C08 | N07 | C27 | 179.8° | 180.0° |
N09 | C08 | C17 | C18 | 179.5° | 180.0° |
C08 | N09 | C10 | H1 | 91.2° | 60.0° |
C08 | N09 | C10 | H2 | 151.1° | 60.0° |
N09 | C08 | C17 | H5 | 0.4° | 0.4° |
N06 | C05 | C04 | H17 | 180.0° | 179.7° |
C05 | N06 | N07 | C08 | 179.9° | 179.9° |
C05 | N06 | N07 | C27 | 0.0° | 0.0° |
N06 | C05 | C04 | C27 | 0.3° | 0.3° |
N06 | C05 | C04 | C02 | 179.9° | 179.5° |
N07 | N06 | C05 | C04 | 0.2° | 0.2° |
N06 | N07 | C08 | C27 | 179.9° | 179.9° |
N06 | N07 | C08 | C17 | 179.8° | 180.0° |
N06 | N07 | C27 | C04 | 0.1° | 0.2° |
N06 | N07 | C27 | N26 | 180.0° | 179.8° |
N07 | N06 | C05 | H17 | 179.8° | 179.9° |
C05 | C04 | C27 | N07 | 0.2° | 0.3° |
C05 | C04 | C27 | C02 | 179.6° | 179.8° |
C05 | C04 | C27 | N26 | 179.9° | 179.8° |
C05 | C04 | C02 | C03 | 16.6° | 60.3° |
C05 | C04 | C02 | C01 | 105.7° | 59.8° |
C05 | C04 | C02 | H13 | 133.6° | 179.8° |
C11 | C12 | C13 | H18 | 180.0° | 180.0° |
C12 | C11 | C16 | C15 | 0.3° | 0.8° |
C11 | C12 | C13 | C14 | 0.0° | 0.0° |
C12 | C11 | C10 | H1 | 28.8° | 150.0° |
C12 | C11 | C10 | H2 | 88.9° | 30.0° |
C11 | C12 | C13 | H3 | 180.0° | 179.8° |
C12 | C11 | C16 | H20 | 179.7° | 179.5° |
C16 | C11 | C12 | C13 | 0.1° | 0.5° |
C11 | C16 | C15 | H20 | 180.0° | 179.7° |
C11 | C16 | C15 | C14 | 0.4° | 0.6° |
C16 | C11 | C10 | H1 | 151.2° | 29.4° |
C16 | C11 | C10 | H2 | 91.1° | 149.5° |
C11 | C16 | C15 | H4 | 179.6° | 179.5° |
C16 | C11 | C12 | H18 | 179.9° | 179.5° |
N07 | C08 | C17 | C18 | 0.4° | 0.1° |
C08 | N07 | C27 | C04 | 180.0° | 179.9° |
C08 | N07 | C27 | N26 | 0.1° | 0.3° |
N07 | C08 | C17 | H5 | 179.6° | 179.8° |
N07 | C08 | N09 | H23 | 23.5° | 0.1° |
C17 | C08 | N07 | C27 | 0.1° | 0.1° |
C08 | C17 | C18 | H5 | 180.0° | 179.7° |
C08 | C17 | C18 | N26 | 0.5° | 0.4° |
C08 | C17 | C18 | N19 | 179.7° | 179.7° |
C17 | C08 | N09 | H23 | 156.4° | 179.9° |
N07 | C27 | C04 | N26 | 179.8° | 179.5° |
N07 | C27 | C04 | C02 | 179.8° | 179.5° |
N07 | C27 | N26 | C18 | 0.1° | 0.6° |
C12 | C13 | C14 | H3 | 180.0° | 179.8° |
C12 | C13 | C14 | C15 | 0.1° | 0.2° |
C12 | C13 | C14 | H19 | 179.9° | 179.8° |
C16 | C15 | C14 | C13 | 0.3° | 0.0° |
C16 | C15 | C14 | H4 | 180.0° | 180.0° |
C16 | C15 | C14 | H19 | 179.7° | 180.0° |
C17 | C18 | N26 | C27 | 0.2° | 0.6° |
C17 | C18 | N26 | N19 | 179.8° | 180.0° |
C17 | C18 | N19 | C20 | 5.5° | 180.0° |
C17 | C18 | N19 | H24 | 128.0° | 0.1° |
C27 | C04 | C02 | C03 | 163.9° | 120.0° |
C27 | C04 | C02 | C01 | 73.8° | 120.0° |
C04 | C27 | N26 | C18 | 179.9° | 180.0° |
C27 | C04 | C02 | H13 | 46.9° | 0.0° |
C27 | C04 | C05 | H17 | 179.7° | 180.0° |
C02 | C04 | C27 | N26 | 0.4° | 0.0° |
C04 | C02 | C03 | C01 | 127.6° | 120.0° |
C04 | C02 | C03 | H13 | 117.5° | 120.0° |
C04 | C02 | C01 | H13 | 121.1° | 120.0° |
C04 | C02 | C01 | H10 | 180.0° | 60.0° |
C04 | C02 | C01 | H11 | 60.0° | 180.0° |
C04 | C02 | C01 | H12 | 60.0° | 59.9° |
C04 | C02 | C03 | H14 | 180.0° | 60.0° |
C04 | C02 | C03 | H15 | 60.0° | 59.9° |
C04 | C02 | C03 | H16 | 60.0° | 180.0° |
C02 | C04 | C05 | H17 | 0.1° | 0.2° |
C27 | N26 | C18 | N19 | 180.0° | 179.4° |
C13 | C14 | C15 | H19 | 180.0° | 180.0° |
C13 | C14 | C15 | H4 | 179.7° | 180.0° |
C14 | C13 | C12 | H18 | 180.0° | 180.0° |
C03 | C02 | C01 | H13 | 114.9° | 120.0° |
C03 | C02 | C01 | H10 | 56.0° | 60.0° |
C03 | C02 | C01 | H11 | 64.0° | 60.0° |
C03 | C02 | C01 | H12 | 176.0° | 180.0° |
C02 | C03 | H14 | H15 | 120.0° | 120.0° |
C02 | C03 | H14 | H16 | 120.0° | 120.0° |
C02 | C03 | H15 | H16 | 120.0° | 120.0° |
C15 | C14 | C13 | H3 | 179.9° | 180.0° |
C14 | C15 | C16 | H20 | 179.6° | 179.7° |
C02 | C01 | H10 | H11 | 119.9° | 120.0° |
C02 | C01 | H10 | H12 | 120.0° | 120.0° |
C02 | C01 | H11 | H12 | 120.0° | 120.1° |
C01 | C02 | C03 | H14 | 52.4° | 60.0° |
C01 | C02 | C03 | H15 | 172.4° | 180.0° |
C01 | C02 | C03 | H16 | 67.6° | 60.0° |
N26 | C18 | N19 | C20 | 174.6° | 0.0° |
N26 | C18 | C17 | H5 | 179.6° | 180.0° |
N26 | C18 | N19 | H24 | 52.2° | 180.0° |
C18 | N19 | C20 | H24 | 122.5° | 180.0° |
C18 | N19 | C20 | C21 | 61.1° | 91.4° |
C18 | N19 | C20 | C24 | 179.4° | 155.0° |
N19 | C18 | C17 | H5 | 0.3° | 0.0° |
C18 | N19 | C20 | H6 | 61.4° | 31.8° |
N19 | C20 | C21 | C24 | 124.0° | 118.4° |
N19 | C20 | C21 | H6 | 123.1° | 123.2° |
N19 | C20 | C21 | N22 | 99.7° | 155.9° |
N19 | C20 | C24 | H6 | 119.9° | 123.1° |
N19 | C20 | C24 | C23 | 119.8° | 140.5° |
N19 | C20 | C24 | O25 | 2.3° | 21.6° |
N19 | C20 | C21 | H7 | 140.4° | 85.7° |
N19 | C20 | C21 | H8 | 20.2° | 37.4° |
N19 | C20 | C24 | H9 | 121.5° | 100.6° |
C20 | C21 | N22 | H7 | 119.9° | 118.4° |
C20 | C21 | N22 | H8 | 119.9° | 118.5° |
C21 | C20 | C24 | H6 | 113.1° | 118.4° |
C20 | C21 | N22 | C23 | 32.6° | 39.2° |
C21 | C20 | C24 | C23 | 7.2° | 21.9° |
C21 | C20 | C24 | O25 | 124.7° | 96.9° |
C20 | C21 | H7 | H8 | 120.3° | 123.1° |
C21 | C20 | C24 | H9 | 111.5° | 140.9° |
C21 | C20 | N19 | H24 | 61.4° | 88.6° |
C20 | C21 | N22 | H25 | 152.1° | 81.3° |
N22 | C21 | C20 | C24 | 24.2° | 37.4° |
C21 | N22 | C23 | H25 | 119.4° | 120.5° |
C21 | N22 | C23 | C24 | 26.9° | 25.4° |
N22 | C21 | C20 | H6 | 137.2° | 80.9° |
N22 | C21 | H7 | H8 | 120.3° | 123.1° |
C21 | N22 | C23 | H21 | 92.8° | 94.0° |
C21 | N22 | C23 | H22 | 146.5° | 144.8° |
C20 | C24 | C23 | N22 | 11.6° | 1.3° |
C20 | C24 | C23 | O25 | 118.3° | 118.9° |
C20 | C24 | C23 | H9 | 118.6° | 119.0° |
C20 | C24 | O25 | H9 | 122.3° | 122.2° |
C24 | C20 | C21 | H7 | 95.6° | 155.9° |
C24 | C20 | C21 | H8 | 144.2° | 81.1° |
C20 | C24 | C23 | H21 | 108.0° | 118.1° |
C20 | C24 | C23 | H22 | 131.3° | 120.8° |
C24 | C20 | N19 | H24 | 56.9° | 25.0° |
C20 | C24 | O25 | H27 | 180.0° | 180.0° |
N22 | C23 | C24 | H21 | 119.6° | 119.4° |
N22 | C23 | C24 | H22 | 119.7° | 119.5° |
N22 | C23 | C24 | O25 | 106.7° | 120.2° |
C23 | N22 | C21 | H7 | 87.3° | 157.7° |
C23 | N22 | C21 | H8 | 152.5° | 79.2° |
N22 | C23 | C24 | H9 | 130.2° | 117.7° |
N22 | C23 | H21 | H22 | 121.0° | 121.3° |
C23 | C24 | O25 | H9 | 121.6° | 122.1° |
C23 | C24 | C20 | H6 | 120.3° | 96.4° |
C24 | C23 | H21 | H22 | 121.0° | 121.1° |
C24 | C23 | N22 | H25 | 146.3° | 95.1° |
C23 | C24 | O25 | H27 | 63.9° | 64.3° |
O25 | C24 | C20 | H6 | 122.3° | 144.7° |
O25 | C24 | C23 | H21 | 133.7° | 0.8° |
O25 | C24 | C23 | H22 | 13.0° | 120.3° |
H1 | C10 | N09 | H23 | 146.4° | 120.0° |
H2 | C10 | N09 | H23 | 28.7° | 120.0° |
H3 | C13 | C12 | H18 | 0.0° | 0.2° |
H3 | C13 | C14 | H19 | 0.1° | 0.0° |
H4 | C15 | C14 | H19 | 0.3° | 0.0° |
H4 | C15 | C16 | H20 | 0.4° | 0.3° |
H6 | C20 | C21 | H7 | 17.3° | 37.5° |
H6 | C20 | C21 | H8 | 102.9° | 160.6° |
H6 | C20 | C24 | H9 | 1.6° | 22.5° |
H6 | C20 | N19 | H24 | 176.1° | 148.2° |
H7 | C21 | N22 | H25 | 32.2° | 37.2° |
H8 | C21 | N22 | H25 | 88.0° | 160.3° |
H9 | C24 | C23 | H21 | 10.6° | 122.9° |
H9 | C24 | C23 | H22 | 110.1° | 1.8° |
H9 | C24 | O25 | H27 | 57.7° | 57.8° |
H10 | C01 | H11 | H12 | 120.0° | 119.9° |
H10 | C01 | C02 | H13 | 58.9° | 180.0° |
H11 | C01 | C02 | H13 | 178.9° | 60.0° |
H12 | C01 | C02 | H13 | 61.1° | 60.0° |
H13 | C02 | C03 | H14 | 62.5° | 180.0° |
H13 | C02 | C03 | H15 | 57.5° | 60.0° |
H13 | C02 | C03 | H16 | 177.5° | 60.0° |
H14 | C03 | H15 | H16 | 120.0° | 120.0° |
H21 | C23 | N22 | H25 | 26.6° | 145.5° |
H22 | C23 | N22 | H25 | 94.1° | 24.3° |