8RS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | N2 | sing | 1.40Å | 1.40Å | |
C6 | C5 | sing | 1.53Å | 1.51Å | |
C6 | N1 | sing | 1.47Å | 1.47Å | |
N2 | C5 | sing | 1.47Å | 1.46Å | |
N2 | C4 | sing | 1.47Å | 1.46Å | |
C3 | N1 | sing | 1.47Å | 1.47Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
N1 | C2 | sing | 1.35Å | 1.35Å | |
C2 | C1 | sing | 1.51Å | 1.50Å | |
C2 | O1 | doub | 1.21Å | 1.23Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.08Å | 1.08Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.08Å | 1.08Å | |
C11 | H15 | sing | 1.08Å | 1.08Å | |
C12 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C10 | C9 | 120.4° | 120.1° |
C10 | C11 | C12 | 120.4° | 120.1° |
C11 | C10 | H8 | 119.8° | 119.9° |
C10 | C11 | H15 | 119.8° | 119.9° |
C10 | C9 | C8 | 119.9° | 120.1° |
C9 | C10 | H8 | 119.8° | 120.0° |
C10 | C9 | H14 | 120.0° | 120.0° |
C11 | C12 | C7 | 119.6° | 120.0° |
C12 | C11 | H15 | 119.8° | 120.0° |
C11 | C12 | H16 | 120.2° | 120.0° |
C9 | C8 | C7 | 120.0° | 119.9° |
C9 | C8 | H7 | 120.0° | 120.1° |
C8 | C9 | H14 | 120.1° | 120.0° |
C12 | C7 | C8 | 119.7° | 119.8° |
C12 | C7 | N2 | 120.1° | 120.1° |
C7 | C12 | H16 | 120.2° | 120.0° |
C8 | C7 | N2 | 120.3° | 120.1° |
C7 | C8 | H7 | 120.0° | 120.0° |
C7 | N2 | C5 | 119.7° | 111.0° |
C7 | N2 | C4 | 120.6° | 110.9° |
C5 | C6 | N1 | 107.4° | 108.5° |
C6 | C5 | N2 | 109.5° | 109.4° |
C6 | C5 | H3 | 109.4° | 109.5° |
C6 | C5 | H4 | 109.5° | 109.5° |
C5 | C6 | H5 | 110.0° | 109.6° |
C5 | C6 | H6 | 110.0° | 109.6° |
C6 | N1 | C3 | 116.7° | 118.2° |
C6 | N1 | C2 | 121.1° | 120.9° |
N1 | C6 | H5 | 110.0° | 109.6° |
N1 | C6 | H6 | 110.0° | 109.6° |
C5 | N2 | C4 | 119.7° | 111.1° |
N2 | C5 | H3 | 109.5° | 109.5° |
N2 | C5 | H4 | 109.5° | 109.4° |
N2 | C4 | C3 | 111.0° | 109.3° |
N2 | C4 | H1 | 109.1° | 109.5° |
N2 | C4 | H2 | 109.1° | 109.6° |
N1 | C3 | C4 | 107.2° | 108.5° |
C3 | N1 | C2 | 122.2° | 120.9° |
N1 | C3 | H12 | 110.0° | 109.7° |
N1 | C3 | H13 | 110.0° | 109.6° |
C3 | C4 | H1 | 109.1° | 109.5° |
C3 | C4 | H2 | 109.1° | 109.5° |
C4 | C3 | H12 | 110.0° | 109.7° |
C4 | C3 | H13 | 110.0° | 109.6° |
N1 | C2 | C1 | 119.9° | 120.0° |
N1 | C2 | O1 | 120.9° | 120.0° |
C1 | C2 | O1 | 119.2° | 120.0° |
C2 | C1 | H9 | 109.5° | 109.5° |
C2 | C1 | H10 | 109.5° | 109.5° |
C2 | C1 | H11 | 109.5° | 109.4° |
H1 | C4 | H2 | 109.5° | 109.4° |
H3 | C5 | H4 | 109.5° | 109.5° |
H5 | C6 | H6 | 109.5° | 109.8° |
H9 | C1 | H10 | 109.5° | 109.5° |
H9 | C1 | H11 | 109.5° | 109.5° |
H10 | C1 | H11 | 109.5° | 109.5° |
H12 | C3 | H13 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C10 | C9 | H8 | 180.0° | 179.8° |
C10 | C11 | C12 | H15 | 180.0° | 179.8° |
C11 | C10 | C9 | C8 | 0.4° | 0.2° |
C10 | C11 | C12 | C7 | 0.6° | 0.1° |
C11 | C10 | C9 | H14 | 179.6° | 179.8° |
C10 | C11 | C12 | H16 | 179.4° | 180.0° |
C9 | C10 | C11 | C12 | 0.5° | 0.2° |
C10 | C9 | C8 | H14 | 180.0° | 180.0° |
C10 | C9 | C8 | C7 | 0.5° | 0.0° |
C10 | C9 | C8 | H7 | 179.5° | 179.9° |
C9 | C10 | C11 | H15 | 179.5° | 180.0° |
C11 | C12 | C7 | H16 | 180.0° | 179.9° |
C11 | C12 | C7 | C8 | 0.7° | 0.2° |
C11 | C12 | C7 | N2 | 179.1° | 180.0° |
C12 | C11 | C10 | H8 | 179.5° | 179.9° |
C9 | C8 | C7 | C12 | 0.7° | 0.2° |
C9 | C8 | C7 | H7 | 180.0° | 179.9° |
C9 | C8 | C7 | N2 | 179.1° | 179.9° |
C8 | C9 | C10 | H8 | 179.6° | 180.0° |
C12 | C7 | C8 | N2 | 178.4° | 179.7° |
C12 | C7 | N2 | C5 | 1.4° | 0.3° |
C12 | C7 | N2 | C4 | 177.8° | 124.3° |
C12 | C7 | C8 | H7 | 179.3° | 179.7° |
C7 | C12 | C11 | H15 | 179.4° | 179.8° |
C8 | C7 | N2 | C5 | 177.0° | 180.0° |
C8 | C7 | N2 | C4 | 0.5° | 55.9° |
C7 | C8 | C9 | H14 | 179.5° | 180.0° |
C8 | C7 | C12 | H16 | 179.3° | 179.8° |
C7 | N2 | C5 | C6 | 134.2° | 172.7° |
C7 | N2 | C5 | C4 | 176.5° | 123.9° |
C7 | N2 | C4 | C3 | 135.4° | 172.6° |
C7 | N2 | C4 | H1 | 104.4° | 52.7° |
C7 | N2 | C4 | H2 | 15.2° | 67.3° |
C7 | N2 | C5 | H3 | 105.8° | 67.3° |
C7 | N2 | C5 | H4 | 14.2° | 52.8° |
N2 | C7 | C8 | H7 | 0.9° | 0.0° |
N2 | C7 | C12 | H16 | 0.9° | 0.1° |
C5 | C6 | N1 | H5 | 119.7° | 119.7° |
C5 | C6 | N1 | H6 | 119.6° | 119.7° |
C6 | C5 | N2 | H3 | 120.0° | 120.0° |
C6 | C5 | N2 | H4 | 120.0° | 119.9° |
C6 | C5 | N2 | C4 | 49.3° | 63.4° |
C5 | C6 | N1 | C3 | 62.2° | 50.9° |
C5 | C6 | N1 | C2 | 117.9° | 128.8° |
C6 | C5 | H3 | H4 | 120.0° | 120.1° |
C5 | C6 | H5 | H6 | 120.9° | 120.5° |
N1 | C6 | C5 | N2 | 51.0° | 53.9° |
C6 | N1 | C3 | C2 | 180.0° | 179.7° |
C6 | N1 | C3 | C4 | 60.2° | 50.9° |
C6 | N1 | C2 | C1 | 1.3° | 5.6° |
C6 | N1 | C2 | O1 | 178.4° | 174.4° |
N1 | C6 | C5 | H3 | 69.0° | 66.1° |
N1 | C6 | C5 | H4 | 171.0° | 173.8° |
N1 | C6 | H5 | H6 | 121.0° | 120.4° |
C6 | N1 | C3 | H12 | 59.4° | 68.8° |
C6 | N1 | C3 | H13 | 179.9° | 170.6° |
C5 | N2 | C4 | C3 | 48.2° | 63.4° |
C5 | N2 | C4 | H1 | 72.0° | 176.6° |
C5 | N2 | C4 | H2 | 168.4° | 56.6° |
N2 | C5 | H3 | H4 | 120.0° | 120.0° |
N2 | C5 | C6 | H5 | 68.7° | 173.7° |
N2 | C5 | C6 | H6 | 170.7° | 65.7° |
N2 | C4 | C3 | N1 | 48.2° | 53.9° |
N2 | C4 | C3 | H1 | 120.2° | 120.0° |
N2 | C4 | C3 | H2 | 120.2° | 120.1° |
N2 | C4 | H1 | H2 | 119.3° | 120.1° |
C4 | N2 | C5 | H3 | 70.6° | 56.6° |
C4 | N2 | C5 | H4 | 169.3° | 176.7° |
N2 | C4 | C3 | H12 | 71.5° | 65.9° |
N2 | C4 | C3 | H13 | 167.8° | 173.5° |
N1 | C3 | C4 | H12 | 119.6° | 119.8° |
N1 | C3 | C4 | H13 | 119.7° | 119.6° |
C3 | N1 | C2 | C1 | 178.7° | 174.7° |
C3 | N1 | C2 | O1 | 1.6° | 5.3° |
N1 | C3 | C4 | H1 | 72.1° | 173.8° |
N1 | C3 | C4 | H2 | 168.3° | 66.2° |
C3 | N1 | C6 | H5 | 57.5° | 170.7° |
C3 | N1 | C6 | H6 | 178.2° | 68.8° |
N1 | C3 | H12 | H13 | 121.1° | 120.5° |
C4 | C3 | N1 | C2 | 119.8° | 128.8° |
C3 | C4 | H1 | H2 | 119.4° | 120.0° |
C4 | C3 | H12 | H13 | 121.0° | 120.5° |
N1 | C2 | C1 | O1 | 179.7° | 180.0° |
C2 | N1 | C6 | H5 | 122.5° | 9.1° |
C2 | N1 | C6 | H6 | 1.8° | 111.5° |
N1 | C2 | C1 | H9 | 179.7° | 4.8° |
N1 | C2 | C1 | H10 | 60.3° | 124.8° |
N1 | C2 | C1 | H11 | 59.7° | 115.2° |
C2 | N1 | C3 | H12 | 120.5° | 111.4° |
C2 | N1 | C3 | H13 | 0.2° | 9.2° |
C2 | C1 | H9 | H10 | 120.0° | 120.0° |
C2 | C1 | H9 | H11 | 120.0° | 119.9° |
C2 | C1 | H10 | H11 | 120.0° | 120.0° |
O1 | C2 | C1 | H9 | 0.0° | 175.2° |
O1 | C2 | C1 | H10 | 120.0° | 55.2° |
O1 | C2 | C1 | H11 | 120.0° | 64.8° |
H1 | C4 | C3 | H12 | 168.3° | 54.1° |
H1 | C4 | C3 | H13 | 47.6° | 66.5° |
H2 | C4 | C3 | H12 | 48.7° | 174.1° |
H2 | C4 | C3 | H13 | 72.0° | 53.5° |
H3 | C5 | C6 | H5 | 171.3° | 53.6° |
H3 | C5 | C6 | H6 | 50.7° | 174.2° |
H4 | C5 | C6 | H5 | 51.3° | 66.5° |
H4 | C5 | C6 | H6 | 69.3° | 54.1° |
H7 | C8 | C9 | H14 | 0.5° | 0.1° |
H8 | C10 | C9 | H14 | 0.4° | 0.0° |
H8 | C10 | C11 | H15 | 0.5° | 0.2° |
H9 | C1 | H10 | H11 | 120.0° | 120.0° |
H15 | C11 | C12 | H16 | 0.6° | 0.1° |