I4B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C1' | sing | 1.51Å | 1.50Å | |
C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C1' | C2' | sing | 1.53Å | 1.51Å | |
C1' | H1'1 | sing | 1.09Å | 1.11Å | |
C1' | H1'2 | sing | 1.09Å | 1.12Å | |
C2' | C3' | sing | 1.53Å | 1.50Å | |
C2' | C4' | sing | 1.53Å | 1.51Å | |
C2' | H2' | sing | 1.09Å | 1.12Å | |
C3' | H3'1 | sing | 1.09Å | 1.11Å | |
C3' | H3'2 | sing | 1.09Å | 1.11Å | |
C3' | H3'3 | sing | 1.09Å | 1.11Å | |
C4' | H4'1 | sing | 1.09Å | 1.12Å | |
C4' | H4'2 | sing | 1.09Å | 1.12Å | |
C4' | H4'3 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.3° | 120.0° |
C2 | C1 | C1' | 118.8° | 120.0° |
C1 | C2 | C3 | 120.2° | 120.0° |
C1 | C2 | H2 | 118.4° | 120.0° |
C6 | C1 | C1' | 120.9° | 120.0° |
C1 | C6 | C5 | 119.7° | 120.0° |
C1 | C6 | H6 | 119.7° | 120.0° |
C1 | C1' | C2' | 108.0° | 109.5° |
C1 | C1' | H1'1 | 112.8° | 109.5° |
C1 | C1' | H1'2 | 112.7° | 109.5° |
C3 | C2 | H2 | 121.5° | 120.0° |
C2 | C3 | C4 | 119.5° | 120.0° |
C2 | C3 | H3 | 121.5° | 120.0° |
C4 | C3 | H3 | 118.9° | 120.0° |
C3 | C4 | C5 | 120.1° | 120.0° |
C3 | C4 | H4 | 119.5° | 120.0° |
C5 | C4 | H4 | 120.3° | 120.0° |
C4 | C5 | C6 | 120.0° | 120.0° |
C4 | C5 | H5 | 119.6° | 120.0° |
C6 | C5 | H5 | 120.3° | 120.0° |
C5 | C6 | H6 | 120.7° | 120.0° |
C2' | C1' | H1'1 | 112.8° | 109.5° |
C2' | C1' | H1'2 | 112.8° | 109.5° |
C1' | C2' | C3' | 108.0° | 109.5° |
C1' | C2' | C4' | 111.2° | 109.5° |
C1' | C2' | H2' | 109.9° | 109.5° |
H1'1 | C1' | H1'2 | 97.7° | 109.4° |
C3' | C2' | C4' | 111.1° | 109.5° |
C3' | C2' | H2' | 109.9° | 109.5° |
C2' | C3' | H3'1 | 108.0° | 109.6° |
C2' | C3' | H3'2 | 112.8° | 109.5° |
C2' | C3' | H3'3 | 112.7° | 109.5° |
C4' | C2' | H2' | 106.7° | 109.4° |
C2' | C4' | H4'1 | 111.2° | 109.5° |
C2' | C4' | H4'2 | 111.6° | 109.4° |
C2' | C4' | H4'3 | 111.6° | 109.5° |
H3'1 | C3' | H3'2 | 112.8° | 109.5° |
H3'1 | C3' | H3'3 | 112.8° | 109.5° |
H3'2 | C3' | H3'3 | 97.7° | 109.4° |
H4'1 | C4' | H4'2 | 111.6° | 109.5° |
H4'1 | C4' | H4'3 | 111.6° | 109.5° |
H4'2 | C4' | H4'3 | 98.8° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C1' | 178.9° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 2.4° | 0.1° |
C1 | C2 | C3 | H3 | 177.6° | 180.0° |
C2 | C1 | C6 | C5 | 2.2° | 0.5° |
C2 | C1 | C6 | H6 | 177.8° | 180.0° |
C2 | C1 | C1' | C2' | 97.8° | 90.0° |
C2 | C1 | C1' | H1'1 | 27.5° | 30.1° |
C2 | C1 | C1' | H1'2 | 137.0° | 150.0° |
C6 | C1 | C2 | C3 | 0.4° | 0.3° |
C6 | C1 | C2 | H2 | 179.6° | 179.7° |
C1 | C6 | C5 | C4 | 1.1° | 0.5° |
C1 | C6 | C5 | H6 | 180.0° | 179.5° |
C1 | C6 | C5 | H5 | 178.9° | 179.7° |
C6 | C1 | C1' | C2' | 81.2° | 90.3° |
C6 | C1 | C1' | H1'1 | 153.6° | 149.6° |
C6 | C1 | C1' | H1'2 | 44.1° | 29.7° |
C1' | C1 | C2 | C3 | 178.5° | 180.0° |
C1' | C1 | C2 | H2 | 1.5° | 0.0° |
C1' | C1 | C6 | C5 | 176.7° | 179.8° |
C1' | C1 | C6 | H6 | 3.3° | 0.3° |
C1 | C1' | C2' | H1'1 | 125.3° | 120.1° |
C1 | C1' | C2' | H1'2 | 125.2° | 120.0° |
C1 | C1' | H1'1 | H1'2 | 118.7° | 120.0° |
C1 | C1' | C2' | C3' | 166.6° | 180.0° |
C1 | C1' | C2' | C4' | 71.2° | 60.0° |
C1 | C1' | C2' | H2' | 46.7° | 60.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 3.5° | 0.1° |
C2 | C3 | C4 | H4 | 176.5° | 179.9° |
H2 | C2 | C3 | C4 | 177.6° | 179.9° |
H2 | C2 | C3 | H3 | 2.4° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 1.8° | 0.3° |
C3 | C4 | C5 | H5 | 178.2° | 179.9° |
H3 | C3 | C4 | C5 | 176.5° | 180.0° |
H3 | C3 | C4 | H4 | 3.5° | 0.2° |
C4 | C5 | C6 | H5 | 180.0° | 179.8° |
C4 | C5 | C6 | H6 | 178.9° | 180.0° |
H4 | C4 | C5 | C6 | 178.2° | 179.9° |
H4 | C4 | C5 | H5 | 1.8° | 0.0° |
H5 | C5 | C6 | H6 | 1.1° | 0.1° |
C2' | C1' | H1'1 | H1'2 | 118.7° | 120.0° |
C1' | C2' | C3' | C4' | 122.2° | 120.0° |
C1' | C2' | C3' | H2' | 119.9° | 120.0° |
C1' | C2' | C4' | H2' | 119.8° | 120.0° |
C1' | C2' | C3' | H3'1 | 180.0° | 180.0° |
C1' | C2' | C3' | H3'2 | 54.7° | 59.9° |
C1' | C2' | C3' | H3'3 | 54.7° | 59.9° |
C1' | C2' | C4' | H4'1 | 180.0° | 60.0° |
C1' | C2' | C4' | H4'2 | 54.8° | 60.0° |
C1' | C2' | C4' | H4'3 | 54.7° | 179.9° |
H1'1 | C1' | C2' | C3' | 68.1° | 59.9° |
H1'1 | C1' | C2' | C4' | 54.1° | 60.1° |
H1'1 | C1' | C2' | H2' | 172.0° | 180.0° |
H1'2 | C1' | C2' | C3' | 41.4° | 60.0° |
H1'2 | C1' | C2' | C4' | 163.6° | 180.0° |
H1'2 | C1' | C2' | H2' | 78.5° | 60.0° |
C3' | C2' | C4' | H2' | 119.8° | 120.0° |
C2' | C3' | H3'1 | H3'2 | 125.3° | 120.0° |
C2' | C3' | H3'1 | H3'3 | 125.2° | 120.1° |
C2' | C3' | H3'2 | H3'3 | 118.6° | 119.9° |
C3' | C2' | C4' | H4'1 | 59.6° | 60.1° |
C3' | C2' | C4' | H4'2 | 175.2° | 179.9° |
C3' | C2' | C4' | H4'3 | 65.6° | 60.0° |
C4' | C2' | C3' | H3'1 | 57.8° | 60.0° |
C4' | C2' | C3' | H3'2 | 67.5° | 180.0° |
C4' | C2' | C3' | H3'3 | 177.0° | 60.1° |
C2' | C4' | H4'1 | H4'2 | 125.2° | 120.0° |
C2' | C4' | H4'1 | H4'3 | 125.3° | 120.1° |
C2' | C4' | H4'2 | H4'3 | 117.5° | 119.9° |
H2' | C2' | C3' | H3'1 | 60.1° | 60.0° |
H2' | C2' | C3' | H3'2 | 174.6° | 60.1° |
H2' | C2' | C3' | H3'3 | 65.1° | 180.0° |
H2' | C2' | C4' | H4'1 | 60.2° | 180.0° |
H2' | C2' | C4' | H4'2 | 65.0° | 60.0° |
H2' | C2' | C4' | H4'3 | 174.5° | 59.9° |
H3'1 | C3' | H3'2 | H3'3 | 118.7° | 120.0° |
H4'1 | C4' | H4'2 | H4'3 | 117.5° | 120.0° |