C8I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.56Å | Aromatic |
CL4 | C4 | sing | 1.74Å | 1.78Å | |
C6 | C1 | sing | 1.38Å | 1.54Å | Aromatic |
O7 | C7B | sing | 1.43Å | 1.41Å | |
C4 | C3 | doub | 1.38Å | 1.33Å | Aromatic |
C7A | C7B | sing | 1.53Å | 1.55Å | |
C7A | C7 | sing | 1.53Å | 1.54Å | |
C1 | C7 | sing | 1.51Å | 1.55Å | |
C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.59Å | Aromatic |
C7 | C8 | sing | 1.53Å | 1.54Å | |
O2 | C9 | doub | 1.21Å | 1.19Å | |
C8 | C9 | sing | 1.51Å | 1.54Å | |
C9 | N1 | sing | 1.35Å | 1.46Å | |
N1 | O1 | sing | 1.42Å | 1.41Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C7A | H6 | sing | 1.09Å | 1.10Å | |
C7A | H7 | sing | 1.09Å | 1.10Å | |
C7B | H8 | sing | 1.09Å | 1.10Å | |
C7B | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
N1 | H12 | sing | 0.97Å | 1.00Å | |
O1 | H13 | sing | 0.97Å | 0.95Å | |
O7 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C5 | C4 | 119.9° | 120.0° |
C5 | C6 | C1 | 119.9° | 120.0° |
C6 | C5 | H3 | 120.1° | 120.0° |
C5 | C6 | H4 | 120.1° | 120.0° |
C5 | C4 | CL4 | 119.4° | 120.1° |
C5 | C4 | C3 | 120.8° | 120.0° |
C4 | C5 | H3 | 120.1° | 120.0° |
CL4 | C4 | C3 | 119.9° | 120.0° |
C6 | C1 | C7 | 119.6° | 120.0° |
C6 | C1 | C2 | 120.1° | 120.0° |
C1 | C6 | H4 | 120.1° | 120.0° |
O7 | C7B | C7A | 108.9° | 109.5° |
O7 | C7B | H8 | 109.6° | 109.4° |
O7 | C7B | H9 | 109.6° | 109.5° |
C7B | O7 | H14 | 109.5° | 114.0° |
C4 | C3 | C2 | 119.8° | 120.0° |
C4 | C3 | H2 | 120.1° | 120.0° |
C7B | C7A | C7 | 110.9° | 109.4° |
C7B | C7A | H6 | 109.1° | 109.5° |
C7B | C7A | H7 | 109.1° | 109.4° |
C7A | C7B | H8 | 109.6° | 109.5° |
C7A | C7B | H9 | 109.6° | 109.5° |
C7A | C7 | C1 | 109.5° | 109.5° |
C7A | C7 | C8 | 108.6° | 109.4° |
C7A | C7 | H5 | 110.6° | 109.5° |
C7 | C7A | H6 | 109.1° | 109.5° |
C7 | C7A | H7 | 109.1° | 109.5° |
C7 | C1 | C2 | 120.3° | 120.0° |
C1 | C7 | C8 | 107.0° | 109.5° |
C1 | C7 | H5 | 110.5° | 109.5° |
C1 | C2 | C3 | 119.6° | 120.0° |
C1 | C2 | H1 | 120.2° | 119.9° |
C3 | C2 | H1 | 120.2° | 120.0° |
C2 | C3 | H2 | 120.1° | 120.0° |
C7 | C8 | C9 | 110.7° | 109.5° |
C8 | C7 | H5 | 110.6° | 109.4° |
C7 | C8 | H10 | 109.2° | 109.5° |
C7 | C8 | H11 | 109.2° | 109.5° |
O2 | C9 | C8 | 120.6° | 120.0° |
O2 | C9 | N1 | 118.7° | 120.0° |
C8 | C9 | N1 | 120.6° | 120.0° |
C9 | C8 | H10 | 109.1° | 109.5° |
C9 | C8 | H11 | 109.2° | 109.5° |
C9 | N1 | O1 | 118.0° | 120.0° |
C9 | N1 | H12 | 121.0° | 120.0° |
O1 | N1 | H12 | 121.0° | 120.1° |
N1 | O1 | H13 | 109.5° | 114.0° |
H6 | C7A | H7 | 109.5° | 109.5° |
H8 | C7B | H9 | 109.5° | 109.5° |
H10 | C8 | H11 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C5 | C4 | H3 | 180.0° | 179.5° |
C6 | C5 | C4 | CL4 | 179.4° | 179.7° |
C5 | C6 | C1 | H4 | 180.0° | 179.5° |
C6 | C5 | C4 | C3 | 0.2° | 0.3° |
C5 | C6 | C1 | C7 | 177.9° | 179.7° |
C5 | C6 | C1 | C2 | 0.4° | 0.5° |
C5 | C4 | CL4 | C3 | 179.6° | 180.0° |
C4 | C5 | C6 | C1 | 0.4° | 0.5° |
C5 | C4 | C3 | C2 | 0.0° | 0.0° |
C5 | C4 | C3 | H2 | 179.9° | 180.0° |
C4 | C5 | C6 | H4 | 179.6° | 180.0° |
CL4 | C4 | C3 | C2 | 179.6° | 180.0° |
CL4 | C4 | C3 | H2 | 0.4° | 0.0° |
CL4 | C4 | C5 | H3 | 0.6° | 0.2° |
C6 | C1 | C7 | C7A | 28.0° | 60.2° |
C6 | C1 | C7 | C2 | 177.4° | 179.8° |
C6 | C1 | C2 | C3 | 0.3° | 0.2° |
C6 | C1 | C7 | C8 | 89.5° | 59.8° |
C6 | C1 | C2 | H1 | 179.7° | 179.8° |
C1 | C6 | C5 | H3 | 179.6° | 180.0° |
C6 | C1 | C7 | H5 | 150.1° | 179.8° |
O7 | C7B | C7A | H8 | 119.9° | 120.0° |
O7 | C7B | C7A | H9 | 119.9° | 120.0° |
O7 | C7B | C7A | C7 | 171.6° | 174.9° |
O7 | C7B | C7A | H6 | 68.2° | 65.1° |
O7 | C7B | C7A | H7 | 51.4° | 54.9° |
O7 | C7B | H8 | H9 | 120.3° | 120.0° |
C4 | C3 | C2 | C1 | 0.1° | 0.0° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C4 | C3 | C2 | H1 | 179.9° | 180.0° |
C3 | C4 | C5 | H3 | 179.8° | 179.8° |
C7B | C7A | C7 | H6 | 120.2° | 120.0° |
C7B | C7A | C7 | H7 | 120.2° | 120.0° |
C7B | C7A | C7 | C1 | 101.4° | 65.5° |
C7B | C7A | C7 | C8 | 142.1° | 174.5° |
C7B | C7A | C7 | H5 | 20.5° | 54.5° |
C7B | C7A | H6 | H7 | 119.3° | 120.0° |
C7A | C7B | H8 | H9 | 120.2° | 120.0° |
C7A | C7B | O7 | H14 | 180.0° | 180.0° |
C7A | C7 | C1 | C8 | 117.5° | 120.0° |
C7A | C7 | C1 | H5 | 122.1° | 120.0° |
C7A | C7 | C1 | C2 | 154.6° | 120.0° |
C7A | C7 | C8 | H5 | 121.6° | 120.0° |
C7A | C7 | C8 | C9 | 60.1° | 174.1° |
C7 | C7A | H6 | H7 | 119.4° | 120.0° |
C7 | C7A | C7B | H8 | 51.7° | 54.9° |
C7 | C7A | C7B | H9 | 68.5° | 65.1° |
C7A | C7 | C8 | H10 | 60.1° | 54.1° |
C7A | C7 | C8 | H11 | 179.6° | 65.9° |
C7 | C1 | C2 | C3 | 177.7° | 180.0° |
C1 | C7 | C8 | H5 | 120.4° | 120.0° |
C1 | C7 | C8 | C9 | 178.2° | 65.9° |
C7 | C1 | C2 | H1 | 2.3° | 0.0° |
C7 | C1 | C6 | H4 | 2.1° | 0.2° |
C1 | C7 | C7A | H6 | 138.4° | 54.5° |
C1 | C7 | C7A | H7 | 18.8° | 174.5° |
C1 | C7 | C8 | H10 | 58.0° | 174.1° |
C1 | C7 | C8 | H11 | 61.6° | 54.1° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C2 | C1 | C7 | C8 | 87.9° | 120.1° |
C1 | C2 | C3 | H2 | 179.9° | 180.0° |
C2 | C1 | C6 | H4 | 179.5° | 180.0° |
C2 | C1 | C7 | H5 | 32.5° | 0.1° |
C7 | C8 | C9 | O2 | 70.7° | 3.8° |
C7 | C8 | C9 | H10 | 120.2° | 120.0° |
C7 | C8 | C9 | H11 | 120.2° | 120.0° |
C7 | C8 | C9 | N1 | 114.0° | 176.2° |
C8 | C7 | C7A | H6 | 21.9° | 65.5° |
C8 | C7 | C7A | H7 | 97.7° | 54.5° |
C7 | C8 | H10 | H11 | 119.4° | 120.0° |
O2 | C9 | C8 | N1 | 175.3° | 179.9° |
O2 | C9 | N1 | O1 | 10.5° | 0.1° |
O2 | C9 | C8 | H10 | 49.5° | 123.8° |
O2 | C9 | C8 | H11 | 169.1° | 116.2° |
O2 | C9 | N1 | H12 | 169.5° | 180.0° |
C8 | C9 | N1 | O1 | 174.1° | 180.0° |
C9 | C8 | C7 | H5 | 61.5° | 54.1° |
C9 | C8 | H10 | H11 | 119.4° | 120.0° |
C8 | C9 | N1 | H12 | 5.9° | 0.1° |
C9 | N1 | O1 | H12 | 180.0° | 179.9° |
N1 | C9 | C8 | H10 | 125.8° | 56.2° |
N1 | C9 | C8 | H11 | 6.2° | 63.7° |
C9 | N1 | O1 | H13 | 4.8° | 180.0° |
H1 | C2 | C3 | H2 | 0.1° | 0.1° |
H3 | C5 | C6 | H4 | 0.4° | 0.5° |
H5 | C7 | C7A | H6 | 99.7° | 174.5° |
H5 | C7 | C7A | H7 | 140.7° | 65.4° |
H5 | C7 | C8 | H10 | 178.4° | 65.9° |
H5 | C7 | C8 | H11 | 58.8° | 174.1° |
H6 | C7A | C7B | H8 | 171.9° | 174.9° |
H6 | C7A | C7B | H9 | 51.8° | 54.8° |
H7 | C7A | C7B | H8 | 68.5° | 65.1° |
H7 | C7A | C7B | H9 | 171.4° | 174.9° |
H8 | C7B | O7 | H14 | 60.1° | 60.0° |
H9 | C7B | O7 | H14 | 60.1° | 60.0° |
H12 | N1 | O1 | H13 | 175.2° | 0.0° |