JI7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C22 | sing | 1.74Å | 1.72Å | |
C22 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
C21 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
C26 | C12 | sing | 1.51Å | 1.52Å | |
C12 | N11 | sing | 1.47Å | 1.46Å | |
N11 | C10 | sing | 1.47Å | 1.47Å | |
C10 | C9 | sing | 1.53Å | 1.54Å | |
C2' | N1' | sing | 1.49Å | 1.46Å | |
C2' | C3' | sing | 1.55Å | 1.56Å | |
N1' | C5' | sing | 1.48Å | 1.46Å | |
C3' | N8 | sing | 1.47Å | 1.48Å | |
C3' | C4' | sing | 1.55Å | 1.56Å | |
C9 | N8 | sing | 1.47Å | 1.48Å | |
C7 | C4' | sing | 1.53Å | 1.55Å | |
C7 | C2 | sing | 1.51Å | 1.51Å | |
N1 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
C4' | C5' | sing | 1.54Å | 1.54Å | |
N6 | C6 | sing | 1.39Å | 1.37Å | |
C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
C4 | C8 | sing | 1.51Å | 1.50Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C4' | H4' | sing | 1.09Å | 1.10Å | |
C3' | H3' | sing | 1.09Å | 1.10Å | |
C2' | H2'1 | sing | 1.09Å | 1.10Å | |
C2' | H2'2 | sing | 1.09Å | 1.10Å | |
N1' | HN1' | sing | 1.01Å | 1.00Å | |
C5' | H5'1 | sing | 1.09Å | 1.10Å | |
C5' | H5'2 | sing | 1.09Å | 1.10Å | |
N8 | HN8 | sing | 1.01Å | 1.00Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
N11 | HN11 | sing | 1.01Å | 1.00Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å | |
N6 | HN61 | sing | 0.97Å | 1.00Å | |
N6 | HN62 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C22 | C23 | 120.4° | 120.0° |
CL | C22 | C21 | 119.5° | 120.0° |
C23 | C22 | C21 | 120.1° | 119.9° |
C22 | C23 | C24 | 119.7° | 120.0° |
C22 | C23 | H23 | 120.1° | 120.0° |
C22 | C21 | C26 | 120.7° | 120.0° |
C22 | C21 | H21 | 119.7° | 120.0° |
C23 | C24 | C25 | 120.1° | 120.0° |
C23 | C24 | H24 | 120.0° | 120.0° |
C24 | C23 | H23 | 120.2° | 120.0° |
C21 | C26 | C25 | 118.8° | 120.0° |
C21 | C26 | C12 | 119.6° | 120.0° |
C26 | C21 | H21 | 119.7° | 120.1° |
C24 | C25 | C26 | 120.7° | 120.0° |
C24 | C25 | H25 | 119.6° | 120.0° |
C25 | C24 | H24 | 119.9° | 120.0° |
C25 | C26 | C12 | 121.6° | 120.0° |
C26 | C25 | H25 | 119.7° | 120.0° |
C26 | C12 | N11 | 113.3° | 109.5° |
C26 | C12 | H121 | 108.2° | 109.5° |
C26 | C12 | H122 | 107.3° | 109.4° |
C12 | N11 | C10 | 110.3° | 111.0° |
C12 | N11 | HN11 | 109.2° | 111.0° |
N11 | C12 | H121 | 108.2° | 109.5° |
N11 | C12 | H122 | 107.3° | 109.5° |
N11 | C10 | C9 | 111.6° | 109.5° |
N11 | C10 | H101 | 108.8° | 109.5° |
N11 | C10 | H102 | 108.3° | 109.4° |
C10 | N11 | HN11 | 109.2° | 111.0° |
C10 | C9 | N8 | 112.5° | 109.5° |
C10 | C9 | H91 | 108.5° | 109.5° |
C10 | C9 | H92 | 107.8° | 109.4° |
C9 | C10 | H101 | 108.8° | 109.5° |
C9 | C10 | H102 | 108.3° | 109.4° |
N1' | C2' | C3' | 106.5° | 103.3° |
C2' | N1' | C5' | 104.4° | 105.8° |
N1' | C2' | H2'1 | 110.5° | 110.6° |
N1' | C2' | H2'2 | 111.1° | 110.7° |
C2' | N1' | HN1' | 111.3° | 111.0° |
C2' | C3' | N8 | 112.8° | 110.7° |
C2' | C3' | C4' | 103.4° | 102.9° |
C2' | C3' | H3' | 112.3° | 110.9° |
C3' | C2' | H2'1 | 110.5° | 110.7° |
C3' | C2' | H2'2 | 111.1° | 110.6° |
N1' | C5' | C4' | 102.8° | 107.1° |
C5' | N1' | HN1' | 111.2° | 111.0° |
N1' | C5' | H5'1 | 111.8° | 109.9° |
N1' | C5' | H5'2 | 113.1° | 110.0° |
N8 | C3' | C4' | 112.1° | 110.7° |
C3' | N8 | C9 | 113.9° | 111.0° |
N8 | C3' | H3' | 103.6° | 110.7° |
C3' | N8 | HN8 | 108.0° | 111.1° |
C3' | C4' | C7 | 109.2° | 110.3° |
C3' | C4' | C5' | 102.9° | 105.1° |
C3' | C4' | H4' | 116.1° | 110.4° |
C4' | C3' | H3' | 113.0° | 110.7° |
C9 | N8 | HN8 | 108.0° | 111.0° |
N8 | C9 | H91 | 108.5° | 109.5° |
N8 | C9 | H92 | 107.8° | 109.4° |
C4' | C7 | C2 | 118.0° | 109.4° |
C7 | C4' | C5' | 115.4° | 110.3° |
C4' | C7 | H71 | 106.7° | 109.5° |
C4' | C7 | H72 | 104.7° | 109.4° |
C7 | C4' | H4' | 103.7° | 110.3° |
C7 | C2 | N1 | 113.9° | 119.6° |
C7 | C2 | C3 | 124.7° | 119.6° |
C2 | C7 | H71 | 106.7° | 109.5° |
C2 | C7 | H72 | 104.7° | 109.5° |
C2 | N1 | C6 | 121.0° | 121.6° |
N1 | C2 | C3 | 121.4° | 120.8° |
N1 | C6 | N6 | 121.2° | 119.7° |
N1 | C6 | C5 | 120.4° | 120.6° |
C5' | C4' | H4' | 110.0° | 110.3° |
C4' | C5' | H5'1 | 111.7° | 109.8° |
C4' | C5' | H5'2 | 113.2° | 109.9° |
N6 | C6 | C5 | 118.4° | 119.7° |
C6 | N6 | HN61 | 109.5° | 120.0° |
C6 | N6 | HN62 | 109.5° | 120.0° |
C2 | C3 | C4 | 119.4° | 119.4° |
C2 | C3 | H3 | 120.3° | 120.3° |
C6 | C5 | C4 | 119.9° | 119.1° |
C6 | C5 | H5 | 120.1° | 120.4° |
C3 | C4 | C5 | 118.0° | 118.5° |
C3 | C4 | C8 | 120.5° | 120.8° |
C4 | C3 | H3 | 120.3° | 120.3° |
C5 | C4 | C8 | 121.5° | 120.7° |
C4 | C5 | H5 | 120.1° | 120.5° |
C4 | C8 | H81 | 109.5° | 109.5° |
C4 | C8 | H82 | 109.5° | 109.5° |
C4 | C8 | H83 | 109.5° | 109.5° |
H71 | C7 | H72 | 116.5° | 109.5° |
H2'1 | C2' | H2'2 | 107.2° | 110.7° |
H5'1 | C5' | H5'2 | 104.5° | 110.1° |
H91 | C9 | H92 | 111.8° | 109.5° |
H101 | C10 | H102 | 111.1° | 109.5° |
H121 | C12 | H122 | 112.5° | 109.4° |
H81 | C8 | H82 | 109.5° | 109.4° |
H81 | C8 | H83 | 109.4° | 109.4° |
H82 | C8 | H83 | 109.5° | 109.5° |
HN61 | N6 | HN62 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C22 | C23 | C21 | 179.8° | 179.7° |
CL | C22 | C23 | C24 | 179.4° | 180.0° |
CL | C22 | C21 | C26 | 179.8° | 179.7° |
CL | C22 | C23 | H23 | 0.6° | 0.0° |
CL | C22 | C21 | H21 | 0.2° | 0.2° |
C22 | C23 | C24 | H23 | 180.0° | 180.0° |
C23 | C22 | C21 | C26 | 0.0° | 0.5° |
C22 | C23 | C24 | C25 | 0.4° | 0.0° |
C22 | C23 | C24 | H24 | 179.6° | 180.0° |
C23 | C22 | C21 | H21 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.4° | 0.3° |
C22 | C21 | C26 | H21 | 180.0° | 179.5° |
C22 | C21 | C26 | C25 | 0.4° | 0.5° |
C22 | C21 | C26 | C12 | 178.9° | 179.7° |
C21 | C22 | C23 | H23 | 179.6° | 179.7° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C23 | C24 | C25 | C26 | 0.0° | 0.0° |
C23 | C24 | C25 | H25 | 179.9° | 180.0° |
C21 | C26 | C25 | C24 | 0.4° | 0.3° |
C21 | C26 | C25 | C12 | 179.2° | 179.8° |
C21 | C26 | C12 | N11 | 60.7° | 90.2° |
C21 | C26 | C12 | H121 | 59.3° | 149.7° |
C21 | C26 | C12 | H122 | 179.0° | 29.8° |
C21 | C26 | C25 | H25 | 179.6° | 179.8° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | C12 | 178.8° | 180.0° |
C25 | C24 | C23 | H23 | 179.6° | 180.0° |
C25 | C26 | C12 | N11 | 120.1° | 90.0° |
C25 | C26 | C12 | H121 | 119.9° | 30.1° |
C25 | C26 | C12 | H122 | 1.8° | 150.0° |
C26 | C25 | C24 | H24 | 179.9° | 180.0° |
C25 | C26 | C21 | H21 | 179.6° | 180.0° |
C26 | C12 | N11 | H121 | 120.0° | 120.0° |
C26 | C12 | N11 | H122 | 118.3° | 120.0° |
C26 | C12 | N11 | C10 | 179.6° | 180.0° |
C26 | C12 | N11 | HN11 | 60.4° | 56.0° |
C26 | C12 | H121 | H122 | 118.4° | 119.9° |
C12 | C26 | C25 | H25 | 1.2° | 0.0° |
C12 | C26 | C21 | H21 | 1.1° | 0.2° |
C12 | N11 | C10 | HN11 | 120.0° | 123.9° |
C12 | N11 | C10 | C9 | 135.4° | 180.0° |
C12 | N11 | C10 | H101 | 104.5° | 60.0° |
C12 | N11 | C10 | H102 | 16.4° | 60.1° |
N11 | C12 | H121 | H122 | 118.4° | 120.0° |
N11 | C10 | C9 | H101 | 120.0° | 120.1° |
N11 | C10 | C9 | H102 | 119.1° | 119.9° |
N11 | C10 | C9 | N8 | 116.3° | 180.0° |
N11 | C10 | C9 | H91 | 3.7° | 60.0° |
N11 | C10 | C9 | H92 | 125.0° | 60.0° |
N11 | C10 | H101 | H102 | 119.1° | 120.0° |
C10 | N11 | C12 | H121 | 59.6° | 59.9° |
C10 | N11 | C12 | H122 | 62.1° | 60.0° |
C10 | C9 | N8 | C3' | 67.8° | 180.0° |
C10 | C9 | N8 | H91 | 120.0° | 120.1° |
C10 | C9 | N8 | H92 | 118.7° | 120.0° |
C10 | C9 | N8 | HN8 | 172.2° | 56.0° |
C10 | C9 | H91 | H92 | 118.8° | 120.0° |
C9 | C10 | H101 | H102 | 119.1° | 120.0° |
C9 | C10 | N11 | HN11 | 15.4° | 56.1° |
N1' | C2' | C3' | H2'1 | 120.0° | 118.4° |
N1' | C2' | C3' | H2'2 | 121.1° | 118.5° |
C2' | N1' | C5' | HN1' | 120.0° | 120.5° |
N1' | C2' | C3' | N8 | 129.6° | 155.7° |
N1' | C2' | C3' | C4' | 8.3° | 37.4° |
C2' | N1' | C5' | C4' | 45.5° | 25.3° |
N1' | C2' | C3' | H3' | 113.8° | 81.0° |
N1' | C2' | H2'1 | H2'2 | 121.2° | 123.1° |
C2' | N1' | C5' | H5'1 | 165.5° | 94.0° |
C2' | N1' | C5' | H5'2 | 76.9° | 144.7° |
C3' | C2' | N1' | C5' | 33.6° | 39.2° |
C2' | C3' | N8 | C4' | 116.2° | 113.5° |
C2' | C3' | N8 | H3' | 121.7° | 123.4° |
C2' | C3' | C4' | H3' | 121.7° | 118.5° |
C2' | C3' | N8 | C9 | 141.6° | 91.5° |
C2' | C3' | C4' | C7 | 104.7° | 140.8° |
C2' | C3' | C4' | C5' | 18.4° | 22.0° |
C2' | C3' | C4' | H4' | 138.5° | 97.0° |
C3' | C2' | H2'1 | H2'2 | 121.2° | 123.1° |
C3' | C2' | N1' | HN1' | 86.4° | 81.3° |
C2' | C3' | N8 | HN8 | 98.4° | 144.5° |
N1' | C5' | C4' | C3' | 39.1° | 1.2° |
N1' | C5' | C4' | C7 | 79.7° | 117.7° |
N1' | C5' | C4' | H5'1 | 120.0° | 119.3° |
N1' | C5' | C4' | H5'2 | 122.4° | 119.4° |
N1' | C5' | C4' | H4' | 163.4° | 120.2° |
C5' | N1' | C2' | H2'1 | 86.4° | 157.6° |
C5' | N1' | C2' | H2'2 | 154.7° | 79.2° |
N1' | C5' | H5'1 | H5'2 | 122.7° | 121.3° |
N8 | C3' | C4' | H3' | 116.6° | 123.1° |
C3' | N8 | C9 | HN8 | 120.0° | 124.0° |
N8 | C3' | C4' | C7 | 133.5° | 100.8° |
N8 | C3' | C4' | C5' | 103.3° | 140.3° |
N8 | C3' | C4' | H4' | 16.8° | 21.4° |
N8 | C3' | C2' | H2'1 | 9.6° | 85.8° |
N8 | C3' | C2' | H2'2 | 109.3° | 37.3° |
C3' | N8 | C9 | H91 | 172.1° | 60.0° |
C3' | N8 | C9 | H92 | 50.9° | 60.0° |
C4' | C3' | N8 | C9 | 102.3° | 155.0° |
C3' | C4' | C7 | C5' | 115.3° | 115.7° |
C3' | C4' | C7 | H4' | 124.4° | 122.2° |
C3' | C4' | C7 | C2 | 177.7° | 177.8° |
C3' | C4' | C5' | H4' | 124.3° | 119.0° |
C3' | C4' | C7 | H71 | 62.3° | 62.2° |
C3' | C4' | C7 | H72 | 61.7° | 57.9° |
C4' | C3' | C2' | H2'1 | 111.7° | 155.9° |
C4' | C3' | C2' | H2'2 | 129.4° | 81.0° |
C3' | C4' | C5' | H5'1 | 159.1° | 118.1° |
C3' | C4' | C5' | H5'2 | 83.3° | 120.6° |
C4' | C3' | N8 | HN8 | 17.8° | 31.0° |
C9 | N8 | C3' | H3' | 19.9° | 31.9° |
N8 | C9 | H91 | H92 | 118.7° | 120.0° |
N8 | C9 | C10 | H101 | 123.7° | 59.9° |
N8 | C9 | C10 | H102 | 2.8° | 60.1° |
C4' | C7 | C2 | H71 | 120.0° | 120.0° |
C4' | C7 | C2 | H72 | 115.9° | 119.9° |
C4' | C7 | C2 | N1 | 99.9° | 55.1° |
C7 | C4' | C5' | H4' | 116.9° | 122.1° |
C4' | C7 | C2 | C3 | 80.5° | 125.0° |
C4' | C7 | H71 | H72 | 116.5° | 120.0° |
C7 | C4' | C3' | H3' | 16.9° | 22.3° |
C7 | C4' | C5' | H5'1 | 40.3° | 123.0° |
C7 | C4' | C5' | H5'2 | 157.9° | 1.8° |
C7 | C2 | N1 | C3 | 179.6° | 179.9° |
C7 | C2 | N1 | C6 | 179.6° | 179.7° |
C2 | C7 | C4' | C5' | 62.4° | 66.5° |
C7 | C2 | C3 | C4 | 179.6° | 180.0° |
C7 | C2 | C3 | H3 | 0.4° | 0.0° |
C2 | C7 | H71 | H72 | 116.5° | 120.1° |
C2 | C7 | C4' | H4' | 58.0° | 55.6° |
C2 | N1 | C6 | N6 | 179.8° | 179.9° |
C2 | N1 | C6 | C5 | 0.1° | 0.6° |
N1 | C2 | C3 | C4 | 0.1° | 0.0° |
N1 | C2 | C3 | H3 | 179.9° | 179.9° |
N1 | C2 | C7 | H71 | 140.1° | 64.9° |
N1 | C2 | C7 | H72 | 16.0° | 175.0° |
N1 | C6 | N6 | C5 | 179.9° | 179.4° |
C6 | N1 | C2 | C3 | 0.1° | 0.4° |
N1 | C6 | C5 | C4 | 0.1° | 0.5° |
N1 | C6 | C5 | H5 | 179.9° | 179.7° |
N1 | C6 | N6 | HN61 | 45.6° | 0.0° |
N1 | C6 | N6 | HN62 | 74.4° | 180.0° |
C5' | C4' | C7 | H71 | 177.6° | 53.5° |
C5' | C4' | C7 | H72 | 53.6° | 173.5° |
C5' | C4' | C3' | H3' | 140.1° | 96.5° |
C4' | C5' | N1' | HN1' | 74.5° | 95.2° |
C4' | C5' | H5'1 | H5'2 | 122.7° | 121.1° |
N6 | C6 | C5 | C4 | 179.9° | 179.9° |
N6 | C6 | C5 | H5 | 0.1° | 0.3° |
C6 | N6 | HN61 | HN62 | 120.0° | 179.9° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.1° |
C2 | C3 | C4 | C8 | 179.7° | 180.0° |
C3 | C2 | C7 | H71 | 39.5° | 115.0° |
C3 | C2 | C7 | H72 | 163.6° | 5.1° |
C6 | C5 | C4 | C3 | 0.0° | 0.2° |
C6 | C5 | C4 | H5 | 180.0° | 179.8° |
C6 | C5 | C4 | C8 | 179.7° | 179.8° |
C5 | C6 | N6 | HN61 | 134.3° | 179.4° |
C5 | C6 | N6 | HN62 | 105.7° | 0.5° |
C3 | C4 | C5 | C8 | 179.8° | 180.0° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
C3 | C4 | C8 | H81 | 135.5° | 90.0° |
C3 | C4 | C8 | H82 | 15.5° | 30.0° |
C3 | C4 | C8 | H83 | 104.5° | 150.0° |
C5 | C4 | C3 | H3 | 179.9° | 180.0° |
C5 | C4 | C8 | H81 | 44.3° | 90.0° |
C5 | C4 | C8 | H82 | 164.3° | 150.0° |
C5 | C4 | C8 | H83 | 75.7° | 30.0° |
C8 | C4 | C5 | H5 | 0.3° | 0.0° |
C8 | C4 | C3 | H3 | 0.3° | 0.0° |
C4 | C8 | H81 | H82 | 120.0° | 120.0° |
C4 | C8 | H81 | H83 | 120.0° | 120.0° |
C4 | C8 | H82 | H83 | 120.0° | 120.0° |
H71 | C7 | C4' | H4' | 62.0° | 175.6° |
H72 | C7 | C4' | H4' | 173.9° | 64.4° |
H4' | C4' | C3' | H3' | 99.8° | 144.5° |
H4' | C4' | C5' | H5'1 | 76.6° | 0.9° |
H4' | C4' | C5' | H5'2 | 41.0° | 120.3° |
H3' | C3' | C2' | H2'1 | 126.2° | 37.4° |
H3' | C3' | C2' | H2'2 | 7.4° | 160.5° |
H3' | C3' | N8 | HN8 | 139.9° | 92.1° |
H2'1 | C2' | N1' | HN1' | 153.6° | 37.2° |
H2'2 | C2' | N1' | HN1' | 34.7° | 160.3° |
HN1' | N1' | C5' | H5'1 | 45.4° | 145.5° |
HN1' | N1' | C5' | H5'2 | 163.0° | 24.2° |
HN8 | N8 | C9 | H91 | 52.1° | 176.0° |
HN8 | N8 | C9 | H92 | 69.1° | 64.0° |
H91 | C9 | C10 | H101 | 116.3° | 180.0° |
H91 | C9 | C10 | H102 | 122.8° | 60.0° |
H92 | C9 | C10 | H101 | 5.0° | 60.0° |
H92 | C9 | C10 | H102 | 115.9° | 180.0° |
H101 | C10 | N11 | HN11 | 135.5° | 64.0° |
H102 | C10 | N11 | HN11 | 103.6° | 176.0° |
HN11 | N11 | C12 | H121 | 179.6° | 64.0° |
HN11 | N11 | C12 | H122 | 57.9° | 176.0° |
H25 | C25 | C24 | H24 | 0.1° | 0.1° |
H24 | C24 | C23 | H23 | 0.4° | 0.0° |
H81 | C8 | H82 | H83 | 120.0° | 119.9° |