IF2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | sing | 1.49Å | 1.43Å | |
C02 | C03 | sing | 1.54Å | 1.48Å | |
C03 | C04 | sing | 1.54Å | 1.49Å | |
N01 | C05 | sing | 1.49Å | 1.41Å | |
C04 | C05 | sing | 1.54Å | 1.47Å | |
C07 | N08 | doub | 1.31Å | 1.37Å | Aromatic |
N01 | C09 | sing | 1.40Å | 1.39Å | |
N08 | C09 | sing | 1.34Å | 1.35Å | Aromatic |
C09 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
C07 | N11 | sing | 1.34Å | 1.34Å | Aromatic |
N10 | N11 | sing | 1.40Å | 1.37Å | Aromatic |
N11 | C12 | sing | 1.46Å | 1.43Å | |
C07 | C13 | sing | 1.51Å | 1.53Å | |
C06 | C14 | sing | 1.51Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.51Å | |
C06 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
C15 | N16 | sing | 1.31Å | 1.37Å | Aromatic |
N16 | C17 | doub | 1.34Å | 1.41Å | Aromatic |
C17 | C18 | sing | 1.42Å | 1.36Å | Aromatic |
C06 | N19 | sing | 1.31Å | 1.35Å | Aromatic |
C18 | N19 | doub | 1.34Å | 1.42Å | Aromatic |
C17 | C20 | sing | 1.41Å | 1.44Å | Aromatic |
C20 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C23 | sing | 1.41Å | 1.46Å | Aromatic |
C22 | C23 | doub | 1.36Å | 1.41Å | Aromatic |
C15 | C24 | sing | 1.51Å | 1.54Å | |
C02 | H26 | sing | 1.09Å | 1.10Å | |
C02 | H25 | sing | 1.09Å | 1.10Å | |
C04 | H30 | sing | 1.09Å | 1.10Å | |
C04 | H29 | sing | 1.09Å | 1.10Å | |
C05 | H31 | sing | 1.09Å | 1.10Å | |
C05 | H32 | sing | 1.09Å | 1.10Å | |
C13 | H37 | sing | 1.09Å | 1.10Å | |
C13 | H36 | sing | 1.09Å | 1.10Å | |
C20 | H40 | sing | 1.08Å | 1.08Å | |
C21 | H41 | sing | 1.08Å | 1.08Å | |
C22 | H42 | sing | 1.08Å | 1.08Å | |
C23 | H43 | sing | 1.08Å | 1.08Å | |
C24 | H45 | sing | 1.09Å | 1.10Å | |
C24 | H46 | sing | 1.09Å | 1.10Å | |
C24 | H44 | sing | 1.09Å | 1.10Å | |
C03 | H28 | sing | 1.09Å | 1.10Å | |
C03 | H27 | sing | 1.09Å | 1.10Å | |
C12 | H33 | sing | 1.09Å | 1.10Å | |
C12 | H34 | sing | 1.09Å | 1.10Å | |
C12 | H35 | sing | 1.09Å | 1.10Å | |
C14 | H39 | sing | 1.09Å | 1.10Å | |
C14 | H38 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | C03 | 105.1° | 104.6° |
C02 | N01 | C05 | 112.7° | 104.2° |
C02 | N01 | C09 | 122.8° | 111.0° |
N01 | C02 | H26 | 110.6° | 110.4° |
N01 | C02 | H25 | 110.6° | 110.5° |
C02 | C03 | C04 | 107.5° | 105.1° |
C03 | C02 | H26 | 110.5° | 110.4° |
C03 | C02 | H25 | 110.5° | 110.4° |
C02 | C03 | H28 | 110.0° | 110.3° |
C02 | C03 | H27 | 110.0° | 110.3° |
C03 | C04 | C05 | 106.8° | 105.1° |
C03 | C04 | H30 | 110.1° | 110.3° |
C03 | C04 | H29 | 110.2° | 110.4° |
C04 | C03 | H28 | 109.9° | 110.4° |
C04 | C03 | H27 | 109.9° | 110.3° |
N01 | C05 | C04 | 106.2° | 104.6° |
C05 | N01 | C09 | 121.4° | 111.0° |
N01 | C05 | H31 | 110.3° | 110.4° |
N01 | C05 | H32 | 110.3° | 110.5° |
C05 | C04 | H30 | 110.1° | 110.3° |
C05 | C04 | H29 | 110.1° | 110.3° |
C04 | C05 | H31 | 110.3° | 110.4° |
C04 | C05 | H32 | 110.3° | 110.4° |
C07 | N08 | C09 | 104.9° | 109.8° |
N08 | C07 | N11 | 109.3° | 108.2° |
N08 | C07 | C13 | 124.3° | 125.9° |
N01 | C09 | N08 | 126.3° | 125.6° |
N01 | C09 | N10 | 121.7° | 125.6° |
N08 | C09 | N10 | 112.0° | 108.8° |
C09 | N10 | N11 | 105.5° | 106.8° |
C07 | N11 | N10 | 108.3° | 106.5° |
C07 | N11 | C12 | 126.1° | 126.7° |
N11 | C07 | C13 | 126.4° | 125.9° |
N10 | N11 | C12 | 125.5° | 126.8° |
N11 | C12 | H33 | 109.5° | 109.5° |
N11 | C12 | H34 | 109.4° | 109.5° |
N11 | C12 | H35 | 109.5° | 109.5° |
C07 | C13 | C14 | 107.9° | 109.5° |
C07 | C13 | H37 | 109.8° | 109.5° |
C07 | C13 | H36 | 109.9° | 109.4° |
C06 | C14 | C13 | 108.9° | 109.5° |
C14 | C06 | C15 | 124.3° | 119.7° |
C14 | C06 | N19 | 115.8° | 119.7° |
C06 | C14 | H39 | 109.6° | 109.5° |
C06 | C14 | H38 | 109.6° | 109.5° |
C14 | C13 | H37 | 109.9° | 109.5° |
C14 | C13 | H36 | 109.9° | 109.4° |
C13 | C14 | H39 | 109.6° | 109.4° |
C13 | C14 | H38 | 109.6° | 109.5° |
C06 | C15 | N16 | 120.6° | 120.7° |
C15 | C06 | N19 | 119.9° | 120.7° |
C06 | C15 | C24 | 123.4° | 119.6° |
C15 | N16 | C17 | 119.2° | 119.7° |
N16 | C15 | C24 | 115.9° | 119.7° |
N16 | C17 | C18 | 119.8° | 119.6° |
N16 | C17 | C20 | 118.7° | 121.1° |
C17 | C18 | N19 | 121.0° | 119.6° |
C18 | C17 | C20 | 121.5° | 119.3° |
C17 | C18 | C23 | 119.4° | 119.3° |
C06 | N19 | C18 | 119.3° | 119.7° |
N19 | C18 | C23 | 119.6° | 121.1° |
C17 | C20 | C21 | 119.5° | 119.7° |
C17 | C20 | H40 | 120.2° | 120.2° |
C20 | C21 | C22 | 119.4° | 120.9° |
C21 | C20 | H40 | 120.3° | 120.1° |
C20 | C21 | H41 | 120.3° | 119.5° |
C21 | C22 | C23 | 121.9° | 121.0° |
C22 | C21 | H41 | 120.3° | 119.6° |
C21 | C22 | H42 | 119.1° | 119.5° |
C18 | C23 | C22 | 118.3° | 119.7° |
C18 | C23 | H43 | 120.8° | 120.1° |
C23 | C22 | H42 | 119.0° | 119.5° |
C22 | C23 | H43 | 120.8° | 120.1° |
C15 | C24 | H45 | 109.5° | 109.5° |
C15 | C24 | H46 | 109.5° | 109.5° |
C15 | C24 | H44 | 109.5° | 109.5° |
H26 | C02 | H25 | 109.5° | 110.4° |
H30 | C04 | H29 | 109.5° | 110.3° |
H31 | C05 | H32 | 109.5° | 110.4° |
H37 | C13 | H36 | 109.5° | 109.5° |
H45 | C24 | H46 | 109.5° | 109.5° |
H45 | C24 | H44 | 109.4° | 109.5° |
H46 | C24 | H44 | 109.5° | 109.4° |
H28 | C03 | H27 | 109.4° | 110.3° |
H33 | C12 | H34 | 109.5° | 109.4° |
H33 | C12 | H35 | 109.5° | 109.5° |
H34 | C12 | H35 | 109.5° | 109.5° |
H39 | C14 | H38 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | C03 | H26 | 119.3° | 118.8° |
N01 | C02 | C03 | H25 | 119.3° | 118.9° |
N01 | C02 | C03 | C04 | 1.2° | 23.9° |
C02 | N01 | C05 | C09 | 160.4° | 119.5° |
C02 | N01 | C05 | C04 | 13.8° | 39.5° |
C02 | N01 | C09 | N08 | 176.6° | 180.0° |
C02 | N01 | C09 | N10 | 4.6° | 0.0° |
N01 | C02 | H26 | H25 | 122.0° | 122.5° |
C02 | N01 | C05 | H31 | 105.7° | 158.2° |
C02 | N01 | C05 | H32 | 133.2° | 79.3° |
N01 | C02 | C03 | H28 | 118.5° | 95.1° |
N01 | C02 | C03 | H27 | 120.9° | 142.8° |
C02 | C03 | C04 | H28 | 119.7° | 118.9° |
C02 | C03 | C04 | H27 | 119.7° | 118.9° |
C03 | C02 | N01 | C05 | 9.4° | 39.5° |
C02 | C03 | C04 | C05 | 6.8° | 0.0° |
C03 | C02 | N01 | C09 | 169.5° | 159.0° |
C03 | C02 | H26 | H25 | 122.0° | 122.3° |
C02 | C03 | C04 | H30 | 112.8° | 118.9° |
C02 | C03 | C04 | H29 | 126.3° | 118.9° |
C02 | C03 | H28 | H27 | 120.9° | 122.1° |
C03 | C04 | C05 | N01 | 12.2° | 23.9° |
C03 | C04 | C05 | H30 | 119.5° | 118.9° |
C03 | C04 | C05 | H29 | 119.6° | 119.0° |
C04 | C03 | C02 | H26 | 120.5° | 142.6° |
C04 | C03 | C02 | H25 | 118.1° | 95.0° |
C03 | C04 | H30 | H29 | 121.3° | 122.2° |
C03 | C04 | C05 | H31 | 107.3° | 142.6° |
C03 | C04 | C05 | H32 | 131.7° | 95.0° |
C04 | C03 | H28 | H27 | 120.9° | 122.2° |
N01 | C05 | C04 | H31 | 119.5° | 118.7° |
N01 | C05 | C04 | H32 | 119.5° | 118.9° |
C05 | N01 | C09 | N08 | 18.2° | 64.7° |
C05 | N01 | C09 | N10 | 163.0° | 115.4° |
C05 | N01 | C02 | H26 | 128.7° | 158.3° |
C05 | N01 | C02 | H25 | 109.9° | 79.3° |
N01 | C05 | C04 | H30 | 107.3° | 142.8° |
N01 | C05 | C04 | H29 | 131.8° | 95.1° |
N01 | C05 | H31 | H32 | 121.5° | 122.5° |
C04 | C05 | N01 | C09 | 174.2° | 159.0° |
C05 | C04 | H30 | H29 | 121.2° | 122.1° |
C04 | C05 | H31 | H32 | 121.6° | 122.4° |
C05 | C04 | C03 | H28 | 126.5° | 118.9° |
C05 | C04 | C03 | H27 | 113.0° | 118.9° |
C07 | N08 | C09 | N01 | 177.7° | 180.0° |
C07 | N08 | C09 | N10 | 1.2° | 0.0° |
N08 | C07 | N11 | C13 | 178.6° | 179.7° |
N08 | C07 | N11 | N10 | 2.2° | 0.0° |
N08 | C07 | N11 | C12 | 179.9° | 180.0° |
N08 | C07 | C13 | C14 | 56.7° | 90.0° |
N08 | C07 | C13 | H37 | 63.1° | 150.0° |
N08 | C07 | C13 | H36 | 176.5° | 30.0° |
N01 | C09 | N08 | N10 | 178.9° | 179.9° |
N01 | C09 | N10 | N11 | 179.1° | 180.0° |
C09 | N01 | C02 | H26 | 71.2° | 82.2° |
C09 | N01 | C02 | H25 | 50.2° | 40.2° |
C09 | N01 | C05 | H31 | 54.7° | 82.3° |
C09 | N01 | C05 | H32 | 66.3° | 40.2° |
C09 | N08 | C07 | N11 | 2.1° | 0.0° |
N08 | C09 | N10 | N11 | 0.1° | 0.0° |
C09 | N08 | C07 | C13 | 179.3° | 179.8° |
C09 | N10 | N11 | C07 | 1.4° | 0.0° |
C09 | N10 | N11 | C12 | 179.4° | 179.9° |
C07 | N11 | N10 | C12 | 177.9° | 180.0° |
N11 | C07 | C13 | C14 | 124.9° | 90.3° |
N11 | C07 | C13 | H37 | 115.4° | 29.7° |
N11 | C07 | C13 | H36 | 5.1° | 149.7° |
C07 | N11 | C12 | H33 | 177.6° | 90.0° |
C07 | N11 | C12 | H34 | 57.6° | 150.1° |
C07 | N11 | C12 | H35 | 62.4° | 30.0° |
N10 | N11 | C07 | C13 | 179.1° | 179.7° |
N10 | N11 | C12 | H33 | 0.0° | 89.9° |
N10 | N11 | C12 | H34 | 120.0° | 30.0° |
N10 | N11 | C12 | H35 | 120.0° | 150.1° |
C12 | N11 | C07 | C13 | 1.2° | 0.3° |
N11 | C12 | H33 | H34 | 120.0° | 119.9° |
N11 | C12 | H33 | H35 | 120.0° | 120.0° |
N11 | C12 | H34 | H35 | 120.0° | 120.1° |
C07 | C13 | C14 | C06 | 172.0° | 180.0° |
C07 | C13 | C14 | H37 | 119.7° | 120.0° |
C07 | C13 | C14 | H36 | 119.8° | 120.0° |
C07 | C13 | H37 | H36 | 120.7° | 120.0° |
C07 | C13 | C14 | H39 | 68.1° | 60.0° |
C07 | C13 | C14 | H38 | 52.1° | 60.0° |
C06 | C14 | C13 | H39 | 119.9° | 120.0° |
C06 | C14 | C13 | H38 | 119.9° | 120.0° |
C14 | C06 | C15 | N19 | 179.9° | 179.7° |
C14 | C06 | C15 | N16 | 178.5° | 180.0° |
C14 | C06 | N19 | C18 | 179.6° | 180.0° |
C14 | C06 | C15 | C24 | 0.4° | 0.0° |
C06 | C14 | C13 | H37 | 68.3° | 60.0° |
C06 | C14 | C13 | H36 | 52.2° | 60.0° |
C06 | C14 | H39 | H38 | 120.3° | 120.0° |
C13 | C14 | C06 | C15 | 94.9° | 90.0° |
C13 | C14 | C06 | N19 | 85.1° | 89.7° |
C14 | C13 | H37 | H36 | 120.7° | 120.0° |
C13 | C14 | H39 | H38 | 120.2° | 120.0° |
C06 | C15 | N16 | C24 | 178.3° | 180.0° |
C06 | C15 | N16 | C17 | 2.4° | 0.0° |
C15 | C06 | N19 | C18 | 0.5° | 0.3° |
C06 | C15 | C24 | H45 | 178.2° | 90.0° |
C06 | C15 | C24 | H46 | 61.8° | 150.0° |
C06 | C15 | C24 | H44 | 58.3° | 30.0° |
C15 | C06 | C14 | H39 | 145.1° | 150.0° |
C15 | C06 | C14 | H38 | 25.0° | 30.0° |
C15 | N16 | C17 | C18 | 1.5° | 0.3° |
N16 | C15 | C06 | N19 | 1.4° | 0.3° |
C15 | N16 | C17 | C20 | 179.1° | 180.0° |
N16 | C15 | C24 | H45 | 0.0° | 90.0° |
N16 | C15 | C24 | H46 | 120.0° | 30.0° |
N16 | C15 | C24 | H44 | 120.0° | 150.0° |
N16 | C17 | C18 | C20 | 179.4° | 179.8° |
N16 | C17 | C18 | N19 | 0.4° | 0.2° |
N16 | C17 | C20 | C21 | 179.9° | 179.8° |
N16 | C17 | C18 | C23 | 179.4° | 179.8° |
C17 | N16 | C15 | C24 | 179.3° | 180.0° |
N16 | C17 | C20 | H40 | 0.1° | 0.2° |
C17 | C18 | N19 | C06 | 1.4° | 0.0° |
C17 | C18 | N19 | C23 | 179.8° | 180.0° |
C18 | C17 | C20 | C21 | 0.5° | 0.0° |
C17 | C18 | C23 | C22 | 2.1° | 0.0° |
C18 | C17 | C20 | H40 | 179.5° | 180.0° |
C17 | C18 | C23 | H43 | 177.9° | 180.0° |
C06 | N19 | C18 | C23 | 178.4° | 180.0° |
N19 | C06 | C15 | C24 | 179.5° | 179.7° |
N19 | C06 | C14 | H39 | 34.8° | 30.3° |
N19 | C06 | C14 | H38 | 155.0° | 150.3° |
N19 | C18 | C17 | C20 | 179.0° | 180.0° |
N19 | C18 | C23 | C22 | 178.2° | 180.0° |
N19 | C18 | C23 | H43 | 1.8° | 0.1° |
C17 | C20 | C21 | H40 | 180.0° | 179.9° |
C17 | C20 | C21 | C22 | 0.7° | 0.0° |
C20 | C17 | C18 | C23 | 1.2° | 0.0° |
C17 | C20 | C21 | H41 | 179.3° | 180.0° |
C20 | C21 | C22 | H41 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 1.7° | 0.0° |
C20 | C21 | C22 | H42 | 178.3° | 180.0° |
C21 | C22 | C23 | C18 | 2.3° | 0.0° |
C21 | C22 | C23 | H42 | 180.0° | 180.0° |
C22 | C21 | C20 | H40 | 179.3° | 180.0° |
C21 | C22 | C23 | H43 | 177.7° | 179.9° |
C18 | C23 | C22 | H43 | 180.0° | 180.0° |
C18 | C23 | C22 | H42 | 177.7° | 180.0° |
C23 | C22 | C21 | H41 | 178.4° | 179.9° |
C15 | C24 | H45 | H46 | 120.0° | 120.0° |
C15 | C24 | H45 | H44 | 120.0° | 120.0° |
C15 | C24 | H46 | H44 | 120.0° | 120.0° |
H26 | C02 | C03 | H28 | 0.8° | 23.7° |
H26 | C02 | C03 | H27 | 119.8° | 98.4° |
H25 | C02 | C03 | H28 | 122.2° | 146.1° |
H25 | C02 | C03 | H27 | 1.6° | 23.9° |
H30 | C04 | C05 | H31 | 133.2° | 98.5° |
H30 | C04 | C05 | H32 | 12.1° | 23.9° |
H30 | C04 | C03 | H28 | 6.9° | 122.2° |
H30 | C04 | C03 | H27 | 127.5° | 0.0° |
H29 | C04 | C05 | H31 | 12.3° | 23.6° |
H29 | C04 | C05 | H32 | 108.8° | 146.0° |
H29 | C04 | C03 | H28 | 114.0° | 0.1° |
H29 | C04 | C03 | H27 | 6.6° | 122.2° |
H37 | C13 | C14 | H39 | 51.6° | 60.0° |
H37 | C13 | C14 | H38 | 171.8° | 180.0° |
H36 | C13 | C14 | H39 | 172.1° | 180.0° |
H36 | C13 | C14 | H38 | 67.7° | 60.0° |
H40 | C20 | C21 | H41 | 0.7° | 0.1° |
H41 | C21 | C22 | H42 | 1.6° | 0.1° |
H42 | C22 | C23 | H43 | 2.3° | 0.1° |
H45 | C24 | H46 | H44 | 120.0° | 120.0° |
H33 | C12 | H34 | H35 | 120.0° | 120.0° |