JI3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
C21 | C22 | sing | 1.40Å | 1.43Å | Aromatic |
C21 | H21 | sing | 1.09Å | 1.08Å | |
C22 | C23 | doub | 1.39Å | 1.43Å | Aromatic |
C22 | H22 | sing | 1.09Å | 1.08Å | |
C23 | C24 | sing | 1.40Å | 1.44Å | Aromatic |
C23 | CL | sing | 1.72Å | 1.78Å | |
C24 | C25 | doub | 1.40Å | 1.43Å | Aromatic |
C24 | H24 | sing | 1.09Å | 1.08Å | |
C25 | C26 | sing | 1.39Å | 1.43Å | Aromatic |
C25 | H25 | sing | 1.09Å | 1.08Å | |
C26 | C12 | sing | 1.50Å | 1.53Å | |
C6 | N1 | sing | 1.35Å | 1.40Å | Aromatic |
C6 | N6 | sing | 1.42Å | 1.33Å | |
C6 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
N6 | HN61 | sing | 1.00Å | 1.00Å | |
N6 | HN62 | sing | 1.00Å | 1.00Å | |
C5 | C4 | sing | 1.39Å | 1.46Å | Aromatic |
C5 | H5 | sing | 1.09Å | 1.08Å | |
C4 | C3 | doub | 1.39Å | 1.46Å | Aromatic |
C4 | C8 | sing | 1.49Å | 1.54Å | |
C3 | C2 | sing | 1.38Å | 1.45Å | Aromatic |
C3 | H3 | sing | 1.09Å | 1.08Å | |
C2 | C7 | sing | 1.50Å | 1.55Å | |
C2 | N1 | doub | 1.35Å | 1.40Å | Aromatic |
N1' | C2' | sing | 1.47Å | 1.51Å | |
N1' | C5' | sing | 1.47Å | 1.49Å | |
N1' | HN1' | sing | 1.02Å | 1.00Å | |
C2' | C3' | sing | 1.53Å | 1.59Å | |
C2' | H2'1 | sing | 1.10Å | 1.10Å | |
C2' | H2'2 | sing | 1.10Å | 1.10Å | |
C3' | N8 | sing | 1.45Å | 1.49Å | |
C3' | C4' | sing | 1.53Å | 1.55Å | |
C3' | H3' | sing | 1.10Å | 1.10Å | |
C4' | C7 | sing | 1.53Å | 1.60Å | |
C4' | C5' | sing | 1.53Å | 1.56Å | |
C4' | H4' | sing | 1.10Å | 1.10Å | |
C5' | H5'1 | sing | 1.10Å | 1.10Å | |
C5' | H5'2 | sing | 1.09Å | 1.10Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C8 | H81 | sing | 1.10Å | 1.10Å | |
C8 | H82 | sing | 1.10Å | 1.10Å | |
C8 | H83 | sing | 1.10Å | 1.10Å | |
N8 | C9 | sing | 1.46Å | 1.48Å | |
N8 | HN8 | sing | 1.02Å | 1.00Å | |
C9 | C10 | sing | 1.52Å | 1.51Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C10 | N11 | sing | 1.44Å | 1.48Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
N11 | C12 | sing | 1.46Å | 1.48Å | |
N11 | HN11 | sing | 1.03Å | 1.00Å | |
C12 | H121 | sing | 1.10Å | 1.10Å | |
C12 | H122 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | C21 | C22 | 119.9° | 119.7° |
C26 | C21 | H21 | 120.0° | 120.9° |
C21 | C26 | C25 | 120.5° | 120.7° |
C21 | C26 | C12 | 119.7° | 119.7° |
C22 | C21 | H21 | 120.0° | 119.5° |
C21 | C22 | C23 | 120.0° | 120.0° |
C21 | C22 | H22 | 120.0° | 119.2° |
C23 | C22 | H22 | 120.0° | 120.8° |
C22 | C23 | C24 | 119.8° | 120.0° |
C22 | C23 | CL | 119.9° | 120.0° |
C24 | C23 | CL | 120.3° | 120.0° |
C23 | C24 | C25 | 120.0° | 120.0° |
C23 | C24 | H24 | 120.0° | 120.8° |
C25 | C24 | H24 | 120.0° | 119.2° |
C24 | C25 | C26 | 119.7° | 119.6° |
C24 | C25 | H25 | 120.1° | 119.5° |
C26 | C25 | H25 | 120.1° | 120.9° |
C25 | C26 | C12 | 119.8° | 119.6° |
C26 | C12 | N11 | 108.1° | 112.0° |
C26 | C12 | H121 | 109.9° | 110.6° |
C26 | C12 | H122 | 110.2° | 111.0° |
N1 | C6 | N6 | 119.9° | 118.7° |
N1 | C6 | C5 | 118.7° | 124.0° |
C6 | N1 | C2 | 124.3° | 116.0° |
N6 | C6 | C5 | 121.5° | 117.3° |
C6 | N6 | HN61 | 109.5° | 118.9° |
C6 | N6 | HN62 | 109.5° | 118.9° |
C6 | C5 | C4 | 118.0° | 117.9° |
C6 | C5 | H5 | 121.0° | 121.4° |
HN61 | N6 | HN62 | 109.5° | 121.9° |
C4 | C5 | H5 | 121.0° | 120.7° |
C5 | C4 | C3 | 121.5° | 119.7° |
C5 | C4 | C8 | 120.0° | 120.1° |
C3 | C4 | C8 | 118.5° | 120.1° |
C4 | C3 | C2 | 117.3° | 117.6° |
C4 | C3 | H3 | 121.4° | 121.0° |
C4 | C8 | H81 | 109.5° | 110.4° |
C4 | C8 | H82 | 109.5° | 111.3° |
C4 | C8 | H83 | 109.5° | 111.3° |
C2 | C3 | H3 | 121.3° | 121.5° |
C3 | C2 | C7 | 121.0° | 119.0° |
C3 | C2 | N1 | 120.2° | 124.8° |
C7 | C2 | N1 | 118.8° | 116.2° |
C2 | C7 | C4' | 114.0° | 111.5° |
C2 | C7 | H71 | 108.0° | 110.1° |
C2 | C7 | H72 | 106.9° | 110.2° |
C2' | N1' | C5' | 108.7° | 108.0° |
C2' | N1' | HN1' | 109.7° | 110.8° |
N1' | C2' | C3' | 104.2° | 106.0° |
N1' | C2' | H2'1 | 111.3° | 108.3° |
N1' | C2' | H2'2 | 112.4° | 111.6° |
C5' | N1' | HN1' | 109.7° | 110.2° |
N1' | C5' | C4' | 104.2° | 105.3° |
N1' | C5' | H5'1 | 111.3° | 109.4° |
N1' | C5' | H5'2 | 112.4° | 111.2° |
C3' | C2' | H2'1 | 111.3° | 111.8° |
C3' | C2' | H2'2 | 112.4° | 111.3° |
C2' | C3' | N8 | 109.2° | 113.3° |
C2' | C3' | C4' | 103.9° | 103.7° |
C2' | C3' | H3' | 114.1° | 108.3° |
H2'1 | C2' | H2'2 | 105.5° | 107.8° |
N8 | C3' | C4' | 112.1° | 115.6° |
N8 | C3' | H3' | 106.3° | 107.6° |
C3' | N8 | C9 | 118.4° | 111.1° |
C3' | N8 | HN8 | 106.6° | 109.4° |
C4' | C3' | H3' | 111.3° | 108.1° |
C3' | C4' | C7 | 111.0° | 114.4° |
C3' | C4' | C5' | 100.0° | 100.2° |
C3' | C4' | H4' | 115.4° | 111.0° |
C7 | C4' | C5' | 112.0° | 111.7° |
C7 | C4' | H4' | 104.2° | 108.3° |
C4' | C7 | H71 | 108.0° | 109.2° |
C4' | C7 | H72 | 106.9° | 109.3° |
C5' | C4' | H4' | 114.5° | 111.1° |
C4' | C5' | H5'1 | 111.2° | 110.0° |
C4' | C5' | H5'2 | 112.4° | 112.8° |
H5'1 | C5' | H5'2 | 105.5° | 108.2° |
H71 | C7 | H72 | 113.1° | 106.5° |
H81 | C8 | H82 | 109.5° | 108.4° |
H81 | C8 | H83 | 109.5° | 108.4° |
H82 | C8 | H83 | 109.5° | 106.8° |
C9 | N8 | HN8 | 106.6° | 109.0° |
N8 | C9 | C10 | 109.6° | 112.2° |
N8 | C9 | H91 | 109.4° | 107.4° |
N8 | C9 | H92 | 109.4° | 107.1° |
C10 | C9 | H91 | 109.4° | 111.4° |
C10 | C9 | H92 | 109.4° | 110.1° |
C9 | C10 | N11 | 107.7° | 112.0° |
C9 | C10 | H101 | 110.1° | 110.2° |
C9 | C10 | H102 | 110.4° | 111.4° |
H91 | C9 | H92 | 109.6° | 108.5° |
N11 | C10 | H101 | 110.0° | 107.1° |
N11 | C10 | H102 | 110.4° | 107.5° |
C10 | N11 | C12 | 109.7° | 111.6° |
C10 | N11 | HN11 | 109.4° | 110.2° |
H101 | C10 | H102 | 108.1° | 108.5° |
C12 | N11 | HN11 | 109.4° | 108.3° |
N11 | C12 | H121 | 109.9° | 108.0° |
N11 | C12 | H122 | 110.2° | 107.8° |
H121 | C12 | H122 | 108.4° | 107.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C26 | C21 | C22 | H21 | 180.0° | 179.9° |
C26 | C21 | C22 | C23 | 0.0° | 0.0° |
C26 | C21 | C22 | H22 | 180.0° | 179.9° |
C21 | C26 | C25 | C24 | 0.2° | 0.1° |
C21 | C26 | C25 | C12 | 179.4° | 179.9° |
C21 | C26 | C25 | H25 | 179.8° | 179.9° |
C21 | C26 | C12 | N11 | 102.4° | 89.9° |
C21 | C26 | C12 | H121 | 17.6° | 30.6° |
C21 | C26 | C12 | H122 | 137.1° | 149.5° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.3° | 0.0° |
C21 | C22 | C23 | CL | 179.1° | 180.0° |
C22 | C21 | C26 | C25 | 0.2° | 0.1° |
C22 | C21 | C26 | C12 | 179.1° | 179.9° |
H21 | C21 | C22 | C23 | 180.0° | 180.0° |
H21 | C21 | C22 | H22 | 0.0° | 0.0° |
H21 | C21 | C26 | C25 | 179.8° | 180.0° |
H21 | C21 | C26 | C12 | 0.9° | 0.1° |
C22 | C23 | C24 | CL | 179.4° | 180.0° |
C22 | C23 | C24 | C25 | 0.4° | 0.0° |
C22 | C23 | C24 | H24 | 179.7° | 180.0° |
H22 | C22 | C23 | C24 | 179.7° | 180.0° |
H22 | C22 | C23 | CL | 0.9° | 0.0° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.1° | 0.0° |
C23 | C24 | C25 | H25 | 179.9° | 180.0° |
CL | C23 | C24 | C25 | 179.1° | 180.0° |
CL | C23 | C24 | H24 | 0.9° | 0.0° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | C12 | 179.2° | 179.9° |
H24 | C24 | C25 | C26 | 179.9° | 180.0° |
H24 | C24 | C25 | H25 | 0.1° | 0.0° |
C25 | C26 | C12 | N11 | 77.0° | 89.9° |
C25 | C26 | C12 | H121 | 163.0° | 149.5° |
C25 | C26 | C12 | H122 | 43.6° | 30.6° |
H25 | C25 | C26 | C12 | 0.8° | 0.1° |
C26 | C12 | N11 | C10 | 158.3° | 178.5° |
C26 | C12 | N11 | H121 | 120.0° | 122.1° |
C26 | C12 | N11 | H122 | 120.5° | 122.4° |
C26 | C12 | N11 | HN11 | 81.7° | 60.0° |
C26 | C12 | H121 | H122 | 120.5° | 121.2° |
N1 | C6 | N6 | C5 | 179.9° | 179.9° |
N1 | C6 | N6 | HN61 | 51.4° | 158.8° |
N1 | C6 | N6 | HN62 | 68.6° | 27.6° |
N1 | C6 | C5 | C4 | 0.2° | 0.0° |
N1 | C6 | C5 | H5 | 179.8° | 179.9° |
C6 | N1 | C2 | C3 | 0.0° | 0.0° |
C6 | N1 | C2 | C7 | 179.9° | 179.9° |
C6 | N6 | HN61 | HN62 | 120.0° | 173.5° |
N6 | C6 | C5 | C4 | 179.7° | 179.9° |
N6 | C6 | C5 | H5 | 0.3° | 0.2° |
N6 | C6 | N1 | C2 | 179.8° | 179.9° |
C5 | C6 | N6 | HN61 | 128.5° | 21.2° |
C5 | C6 | N6 | HN62 | 111.5° | 152.5° |
C6 | C5 | C4 | H5 | 180.0° | 179.9° |
C6 | C5 | C4 | C3 | 0.1° | 0.0° |
C6 | C5 | C4 | C8 | 180.0° | 179.9° |
C5 | C6 | N1 | C2 | 0.1° | 0.0° |
C5 | C4 | C3 | C8 | 179.9° | 179.9° |
C5 | C4 | C3 | C2 | 0.0° | 0.1° |
C5 | C4 | C3 | H3 | 180.0° | 179.9° |
C5 | C4 | C8 | H81 | 50.8° | 3.4° |
C5 | C4 | C8 | H82 | 170.8° | 117.2° |
C5 | C4 | C8 | H83 | 69.3° | 123.9° |
H5 | C5 | C4 | C3 | 179.9° | 179.9° |
H5 | C5 | C4 | C8 | 0.0° | 0.2° |
C4 | C3 | C2 | H3 | 180.0° | 180.0° |
C4 | C3 | C2 | C7 | 180.0° | 179.9° |
C4 | C3 | C2 | N1 | 0.1° | 0.0° |
C3 | C4 | C8 | H81 | 129.1° | 176.5° |
C3 | C4 | C8 | H82 | 9.1° | 63.0° |
C3 | C4 | C8 | H83 | 110.9° | 56.0° |
C8 | C4 | C3 | C2 | 179.9° | 179.9° |
C8 | C4 | C3 | H3 | 0.2° | 0.0° |
C4 | C8 | H81 | H82 | 120.0° | 122.2° |
C4 | C8 | H81 | H83 | 120.0° | 122.2° |
C4 | C8 | H82 | H83 | 120.0° | 121.6° |
C3 | C2 | C7 | N1 | 179.9° | 179.9° |
C3 | C2 | C7 | C4' | 83.0° | 90.0° |
C3 | C2 | C7 | H71 | 37.0° | 148.7° |
C3 | C2 | C7 | H72 | 159.1° | 31.5° |
H3 | C3 | C2 | C7 | 0.0° | 0.1° |
H3 | C3 | C2 | N1 | 179.9° | 179.9° |
C2 | C7 | C4' | C3' | 177.7° | 164.5° |
C2 | C7 | C4' | H71 | 120.0° | 121.9° |
C2 | C7 | C4' | H72 | 118.0° | 122.0° |
C2 | C7 | C4' | C5' | 66.9° | 82.6° |
C2 | C7 | C4' | H4' | 57.4° | 40.1° |
C2 | C7 | H71 | H72 | 118.1° | 119.4° |
N1 | C2 | C7 | C4' | 97.2° | 90.0° |
N1 | C2 | C7 | H71 | 142.8° | 31.4° |
N1 | C2 | C7 | H72 | 20.8° | 148.6° |
C2' | N1' | C5' | HN1' | 120.0° | 121.1° |
N1' | C2' | C3' | H2'1 | 120.0° | 117.9° |
N1' | C2' | C3' | H2'2 | 121.9° | 121.5° |
N1' | C2' | H2'1 | H2'2 | 122.1° | 120.9° |
N1' | C2' | C3' | N8 | 143.2° | 151.3° |
N1' | C2' | C3' | C4' | 23.4° | 25.2° |
N1' | C2' | C3' | H3' | 98.0° | 89.4° |
C2' | N1' | C5' | C4' | 28.9° | 24.5° |
C2' | N1' | C5' | H5'1 | 148.9° | 93.6° |
C2' | N1' | C5' | H5'2 | 93.0° | 147.0° |
C5' | N1' | C2' | C3' | 3.5° | 0.6° |
C5' | N1' | C2' | H2'1 | 116.5° | 119.5° |
C5' | N1' | C2' | H2'2 | 125.4° | 122.0° |
N1' | C5' | C4' | C3' | 42.4° | 39.0° |
N1' | C5' | C4' | C7 | 75.2° | 82.6° |
N1' | C5' | C4' | H5'1 | 120.0° | 117.7° |
N1' | C5' | C4' | H5'2 | 121.9° | 121.4° |
N1' | C5' | C4' | H4' | 166.4° | 156.4° |
N1' | C5' | H5'1 | H5'2 | 122.2° | 121.2° |
HN1' | N1' | C2' | C3' | 116.5° | 120.1° |
HN1' | N1' | C2' | H2'1 | 123.5° | 119.8° |
HN1' | N1' | C2' | H2'2 | 5.5° | 1.2° |
HN1' | N1' | C5' | C4' | 91.0° | 145.6° |
HN1' | N1' | C5' | H5'1 | 29.0° | 27.5° |
HN1' | N1' | C5' | H5'2 | 147.0° | 91.9° |
C3' | C2' | H2'1 | H2'2 | 122.1° | 122.7° |
C2' | C3' | N8 | C4' | 114.6° | 119.4° |
C2' | C3' | N8 | H3' | 123.5° | 119.7° |
C2' | C3' | C4' | H3' | 123.3° | 114.7° |
C2' | C3' | C4' | C7 | 78.6° | 80.9° |
C2' | C3' | C4' | C5' | 39.7° | 38.7° |
C2' | C3' | C4' | H4' | 163.1° | 156.1° |
C2' | C3' | N8 | C9 | 82.8° | 179.6° |
C2' | C3' | N8 | HN8 | 157.2° | 60.0° |
H2'1 | C2' | C3' | N8 | 96.8° | 33.4° |
H2'1 | C2' | C3' | C4' | 143.5° | 92.6° |
H2'1 | C2' | C3' | H3' | 22.0° | 152.7° |
H2'2 | C2' | C3' | N8 | 21.3° | 87.2° |
H2'2 | C2' | C3' | C4' | 98.5° | 146.7° |
H2'2 | C2' | C3' | H3' | 140.0° | 32.1° |
N8 | C3' | C4' | H3' | 118.9° | 120.6° |
N8 | C3' | C4' | C7 | 39.2° | 43.7° |
N8 | C3' | C4' | C5' | 157.5° | 163.3° |
N8 | C3' | C4' | H4' | 79.1° | 79.3° |
C3' | N8 | C9 | HN8 | 120.0° | 120.6° |
C3' | N8 | C9 | C10 | 158.7° | 177.3° |
C3' | N8 | C9 | H91 | 38.7° | 60.0° |
C3' | N8 | C9 | H92 | 81.4° | 56.4° |
C3' | C4' | C7 | C5' | 110.8° | 112.9° |
C3' | C4' | C7 | H4' | 124.9° | 124.4° |
C3' | C4' | C5' | H4' | 124.0° | 117.4° |
C3' | C4' | C5' | H5'1 | 162.4° | 78.7° |
C3' | C4' | C5' | H5'2 | 79.6° | 160.4° |
C3' | C4' | C7 | H71 | 62.3° | 73.6° |
C3' | C4' | C7 | H72 | 59.7° | 42.5° |
C4' | C3' | N8 | C9 | 162.5° | 60.2° |
C4' | C3' | N8 | HN8 | 42.6° | 179.5° |
H3' | C3' | C4' | C7 | 158.1° | 164.3° |
H3' | C3' | C4' | C5' | 83.5° | 76.1° |
H3' | C3' | C4' | H4' | 39.9° | 41.3° |
H3' | C3' | N8 | C9 | 40.7° | 60.7° |
H3' | C3' | N8 | HN8 | 79.3° | 59.7° |
C7 | C4' | C5' | H4' | 118.4° | 121.1° |
C7 | C4' | C5' | H5'1 | 44.8° | 159.7° |
C7 | C4' | C5' | H5'2 | 162.8° | 38.9° |
C4' | C7 | H71 | H72 | 118.1° | 117.9° |
C4' | C5' | H5'1 | H5'2 | 122.1° | 123.6° |
C5' | C4' | C7 | H71 | 173.1° | 39.3° |
C5' | C4' | C7 | H72 | 51.1° | 155.4° |
H4' | C4' | C5' | H5'1 | 73.6° | 38.6° |
H4' | C4' | C5' | H5'2 | 44.5° | 82.2° |
H4' | C4' | C7 | H71 | 62.6° | 161.9° |
H4' | C4' | C7 | H72 | 175.4° | 81.9° |
H81 | C8 | H82 | H83 | 120.0° | 116.7° |
N8 | C9 | C10 | H91 | 120.0° | 120.4° |
N8 | C9 | C10 | H92 | 119.9° | 119.2° |
N8 | C9 | H91 | H92 | 120.0° | 115.4° |
N8 | C9 | C10 | N11 | 178.9° | 179.1° |
N8 | C9 | C10 | H101 | 58.9° | 60.0° |
N8 | C9 | C10 | H102 | 60.4° | 60.4° |
HN8 | N8 | C9 | C10 | 81.3° | 56.7° |
HN8 | N8 | C9 | H91 | 158.7° | 179.4° |
HN8 | N8 | C9 | H92 | 38.6° | 64.2° |
C10 | C9 | H91 | H92 | 120.0° | 121.4° |
C9 | C10 | N11 | H101 | 120.0° | 120.9° |
C9 | C10 | N11 | H102 | 120.7° | 122.7° |
C9 | C10 | H101 | H102 | 120.7° | 122.2° |
C9 | C10 | N11 | C12 | 178.5° | 179.0° |
C9 | C10 | N11 | HN11 | 58.5° | 58.6° |
H91 | C9 | C10 | N11 | 61.1° | 60.5° |
H91 | C9 | C10 | H101 | 178.9° | 179.6° |
H91 | C9 | C10 | H102 | 59.6° | 60.0° |
H92 | C9 | C10 | N11 | 59.0° | 60.0° |
H92 | C9 | C10 | H101 | 61.0° | 59.1° |
H92 | C9 | C10 | H102 | 179.7° | 179.6° |
N11 | C10 | H101 | H102 | 120.7° | 115.8° |
C10 | N11 | C12 | HN11 | 120.0° | 121.5° |
C10 | N11 | C12 | H121 | 38.3° | 59.4° |
C10 | N11 | C12 | H122 | 81.2° | 56.1° |
H101 | C10 | N11 | C12 | 61.5° | 60.0° |
H101 | C10 | N11 | HN11 | 178.5° | 179.6° |
H102 | C10 | N11 | C12 | 57.9° | 56.4° |
H102 | C10 | N11 | HN11 | 62.2° | 64.0° |
N11 | C12 | H121 | H122 | 120.6° | 115.9° |
HN11 | N11 | C12 | H121 | 158.3° | 62.1° |
HN11 | N11 | C12 | H122 | 38.9° | 177.6° |