AH9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | O1 | sing | 1.43Å | 1.43Å | |
O1 | C2 | sing | 1.36Å | 1.37Å | |
O2 | C11 | sing | 1.43Å | 1.42Å | |
O2 | C3 | sing | 1.36Å | 1.37Å | |
C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C9 | sing | 1.51Å | 1.51Å | |
C5 | C7 | sing | 1.51Å | 1.51Å | |
C9 | C8 | sing | 1.53Å | 1.51Å | |
C7 | N1 | sing | 1.47Å | 1.47Å | |
C8 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C12 | sing | 1.35Å | 1.35Å | |
C12 | O3 | doub | 1.21Å | 1.22Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.08Å | 1.08Å | |
C1 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | O1 | C2 | 116.9° | 117.0° |
O1 | C10 | H11 | 109.5° | 109.4° |
O1 | C10 | H12 | 109.5° | 109.5° |
O1 | C10 | H13 | 109.5° | 109.4° |
O1 | C2 | C3 | 115.8° | 120.2° |
O1 | C2 | C1 | 124.8° | 120.2° |
C11 | O2 | C3 | 116.9° | 117.0° |
O2 | C11 | H2 | 109.5° | 109.4° |
O2 | C11 | H3 | 109.4° | 109.5° |
O2 | C11 | H4 | 109.5° | 109.4° |
O2 | C3 | C2 | 114.9° | 120.2° |
O2 | C3 | C4 | 125.5° | 120.2° |
C3 | C2 | C1 | 119.5° | 119.7° |
C2 | C3 | C4 | 119.6° | 119.6° |
C2 | C1 | C6 | 121.5° | 120.6° |
C2 | C1 | H15 | 119.3° | 119.7° |
C3 | C4 | C5 | 120.6° | 120.5° |
C3 | C4 | H1 | 119.7° | 119.7° |
C1 | C6 | C5 | 118.9° | 119.6° |
C1 | C6 | C9 | 119.2° | 117.5° |
C6 | C1 | H15 | 119.3° | 119.7° |
C4 | C5 | C6 | 120.0° | 120.0° |
C4 | C5 | C7 | 118.7° | 117.7° |
C5 | C4 | H1 | 119.7° | 119.8° |
C5 | C6 | C9 | 121.9° | 122.9° |
C6 | C5 | C7 | 121.4° | 122.3° |
C6 | C9 | C8 | 112.0° | 110.9° |
C6 | C9 | H9 | 108.8° | 109.2° |
C6 | C9 | H10 | 108.8° | 109.2° |
C5 | C7 | N1 | 109.7° | 109.7° |
C5 | C7 | H5 | 109.4° | 109.5° |
C5 | C7 | H6 | 109.4° | 109.4° |
C9 | C8 | N1 | 108.4° | 107.9° |
C9 | C8 | H7 | 109.7° | 109.8° |
C9 | C8 | H8 | 109.7° | 109.8° |
C8 | C9 | H9 | 108.8° | 109.2° |
C8 | C9 | H10 | 108.8° | 109.2° |
C7 | N1 | C8 | 114.1° | 117.3° |
C7 | N1 | C12 | 123.4° | 121.3° |
N1 | C7 | H5 | 109.4° | 109.5° |
N1 | C7 | H6 | 109.4° | 109.4° |
C8 | N1 | C12 | 122.5° | 121.4° |
N1 | C8 | H7 | 109.7° | 109.8° |
N1 | C8 | H8 | 109.8° | 109.8° |
N1 | C12 | O3 | 124.4° | 120.0° |
N1 | C12 | H14 | 117.8° | 120.0° |
O3 | C12 | H14 | 117.8° | 120.0° |
H2 | C11 | H3 | 109.5° | 109.5° |
H2 | C11 | H4 | 109.5° | 109.5° |
H3 | C11 | H4 | 109.5° | 109.6° |
H5 | C7 | H6 | 109.5° | 109.3° |
H7 | C8 | H8 | 109.5° | 109.8° |
H9 | C9 | H10 | 109.5° | 109.2° |
H11 | C10 | H12 | 109.5° | 109.5° |
H11 | C10 | H13 | 109.4° | 109.5° |
H12 | C10 | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | O1 | C2 | C3 | 179.8° | 180.0° |
C10 | O1 | C2 | C1 | 0.4° | 0.5° |
O1 | C10 | H11 | H12 | 120.0° | 120.0° |
O1 | C10 | H11 | H13 | 120.0° | 119.9° |
O1 | C10 | H12 | H13 | 120.0° | 120.0° |
O1 | C2 | C3 | O2 | 0.5° | 0.2° |
O1 | C2 | C3 | C1 | 179.8° | 179.5° |
O1 | C2 | C3 | C4 | 179.8° | 179.8° |
O1 | C2 | C1 | C6 | 179.8° | 179.6° |
C2 | O1 | C10 | H11 | 180.0° | 60.0° |
C2 | O1 | C10 | H12 | 60.0° | 60.0° |
C2 | O1 | C10 | H13 | 60.0° | 180.0° |
O1 | C2 | C1 | H15 | 0.2° | 0.1° |
C11 | O2 | C3 | C2 | 179.6° | 180.0° |
C11 | O2 | C3 | C4 | 0.7° | 0.0° |
O2 | C11 | H2 | H3 | 120.0° | 120.0° |
O2 | C11 | H2 | H4 | 120.0° | 119.9° |
O2 | C11 | H3 | H4 | 120.0° | 120.0° |
O2 | C3 | C2 | C4 | 179.7° | 179.9° |
O2 | C3 | C2 | C1 | 179.7° | 179.7° |
O2 | C3 | C4 | C5 | 179.7° | 179.8° |
O2 | C3 | C4 | H1 | 0.3° | 0.0° |
C3 | O2 | C11 | H2 | 180.0° | 180.0° |
C3 | O2 | C11 | H3 | 60.0° | 60.0° |
C3 | O2 | C11 | H4 | 60.0° | 60.0° |
C3 | C2 | C1 | C6 | 0.0° | 0.9° |
C2 | C3 | C4 | C5 | 0.0° | 0.2° |
C2 | C3 | C4 | H1 | 179.9° | 179.9° |
C3 | C2 | C1 | H15 | 180.0° | 179.6° |
C1 | C2 | C3 | C4 | 0.0° | 0.3° |
C2 | C1 | C6 | H15 | 180.0° | 179.5° |
C2 | C1 | C6 | C5 | 0.0° | 0.9° |
C2 | C1 | C6 | C9 | 179.5° | 178.7° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C3 | C4 | C5 | C6 | 0.0° | 0.2° |
C3 | C4 | C5 | C7 | 179.8° | 179.7° |
C1 | C6 | C5 | C4 | 0.0° | 0.4° |
C1 | C6 | C5 | C9 | 179.5° | 179.6° |
C1 | C6 | C5 | C7 | 179.8° | 179.1° |
C1 | C6 | C9 | C8 | 165.7° | 160.4° |
C1 | C6 | C9 | H9 | 73.8° | 79.3° |
C1 | C6 | C9 | H10 | 45.3° | 40.0° |
C4 | C5 | C6 | C7 | 179.8° | 179.5° |
C4 | C5 | C6 | C9 | 179.5° | 179.2° |
C4 | C5 | C7 | N1 | 163.1° | 169.0° |
C4 | C5 | C7 | H5 | 76.9° | 70.8° |
C4 | C5 | C7 | H6 | 43.0° | 48.9° |
C5 | C6 | C9 | C8 | 13.7° | 20.0° |
C6 | C5 | C7 | N1 | 16.7° | 11.5° |
C6 | C5 | C4 | H1 | 180.0° | 179.9° |
C6 | C5 | C7 | H5 | 103.3° | 108.7° |
C6 | C5 | C7 | H6 | 136.8° | 131.5° |
C5 | C6 | C9 | H9 | 106.7° | 100.3° |
C5 | C6 | C9 | H10 | 134.1° | 140.4° |
C5 | C6 | C1 | H15 | 180.0° | 179.6° |
C9 | C6 | C5 | C7 | 0.8° | 1.3° |
C6 | C9 | C8 | H9 | 120.4° | 120.3° |
C6 | C9 | C8 | H10 | 120.4° | 120.4° |
C6 | C9 | C8 | N1 | 44.9° | 47.5° |
C6 | C9 | C8 | H7 | 164.8° | 167.1° |
C6 | C9 | C8 | H8 | 74.9° | 72.2° |
C6 | C9 | H9 | H10 | 118.8° | 119.3° |
C9 | C6 | C1 | H15 | 0.5° | 0.8° |
C5 | C7 | N1 | H5 | 120.0° | 120.2° |
C5 | C7 | N1 | H6 | 120.0° | 120.0° |
C5 | C7 | N1 | C8 | 51.8° | 44.5° |
C5 | C7 | N1 | C12 | 125.4° | 135.6° |
C7 | C5 | C4 | H1 | 0.2° | 0.6° |
C5 | C7 | H5 | H6 | 119.9° | 119.8° |
C9 | C8 | N1 | C7 | 67.7° | 64.3° |
C9 | C8 | N1 | H7 | 119.8° | 119.6° |
C9 | C8 | N1 | H8 | 119.8° | 119.6° |
C9 | C8 | N1 | C12 | 109.6° | 115.7° |
C9 | C8 | H7 | H8 | 120.5° | 120.7° |
C8 | C9 | H9 | H10 | 118.8° | 119.4° |
C7 | N1 | C8 | C12 | 177.3° | 179.9° |
C7 | N1 | C12 | O3 | 169.7° | 0.0° |
N1 | C7 | H5 | H6 | 119.9° | 119.9° |
C7 | N1 | C8 | H7 | 172.5° | 176.1° |
C7 | N1 | C8 | H8 | 52.1° | 55.3° |
C7 | N1 | C12 | H14 | 10.3° | 180.0° |
C8 | N1 | C12 | O3 | 7.4° | 180.0° |
C8 | N1 | C7 | H5 | 68.2° | 75.7° |
C8 | N1 | C7 | H6 | 171.9° | 164.5° |
N1 | C8 | H7 | H8 | 120.5° | 120.8° |
N1 | C8 | C9 | H9 | 75.4° | 72.8° |
N1 | C8 | C9 | H10 | 165.3° | 167.8° |
C8 | N1 | C12 | H14 | 172.6° | 0.1° |
N1 | C12 | O3 | H14 | 180.0° | 180.0° |
C12 | N1 | C7 | H5 | 114.6° | 104.2° |
C12 | N1 | C7 | H6 | 5.4° | 15.6° |
C12 | N1 | C8 | H7 | 10.3° | 3.9° |
C12 | N1 | C8 | H8 | 130.6° | 124.6° |
H2 | C11 | H3 | H4 | 120.0° | 120.1° |
H7 | C8 | C9 | H9 | 44.4° | 46.8° |
H7 | C8 | C9 | H10 | 74.8° | 72.5° |
H8 | C8 | C9 | H9 | 164.7° | 167.5° |
H8 | C8 | C9 | H10 | 45.5° | 48.2° |
H11 | C10 | H12 | H13 | 120.0° | 120.0° |