A1AI8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C | sing | 1.53Å | 1.52Å | |
N | C1 | sing | 1.47Å | 1.47Å | |
C2 | N | sing | 1.38Å | 1.36Å | |
C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
C3 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
N2 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
C4 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
N3 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.34Å | 1.36Å | Aromatic |
C6 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
C7 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
C4 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
C8 | C1 | sing | 1.53Å | 1.55Å | |
C8 | C9 | sing | 1.55Å | 1.53Å | |
C9 | C10 | sing | 1.54Å | 1.50Å | |
C10 | O | sing | 1.44Å | 1.44Å | |
O | C11 | sing | 1.44Å | 1.42Å | |
C11 | C8 | sing | 1.55Å | 1.52Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C5 | H8 | sing | 1.08Å | 1.08Å | |
C6 | H9 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C | H5 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C1 | H | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
N | H6 | sing | 0.97Å | 1.00Å | |
C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | N | 111.7° | 109.4° |
C | C1 | C8 | 112.8° | 109.5° |
C1 | C | H5 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.4° |
C1 | C | H3 | 109.5° | 109.5° |
C | C1 | H | 106.4° | 109.5° |
C1 | N | C2 | 124.7° | 120.0° |
N | C1 | C8 | 112.5° | 109.4° |
N | C1 | H | 106.9° | 109.5° |
C1 | N | H6 | 105.5° | 120.0° |
N | C2 | N1 | 117.8° | 120.9° |
N | C2 | C7 | 121.3° | 120.8° |
C2 | N | H6 | 105.6° | 120.0° |
C2 | N1 | C3 | 116.3° | 121.1° |
N1 | C2 | C7 | 120.8° | 118.3° |
N1 | C3 | N2 | 129.1° | 122.7° |
N1 | C3 | H7 | 115.4° | 118.6° |
C3 | N2 | C4 | 113.0° | 120.7° |
N2 | C3 | H7 | 115.5° | 118.7° |
N2 | C4 | N3 | 126.5° | 134.3° |
N2 | C4 | C7 | 125.2° | 118.6° |
C4 | N3 | C5 | 108.0° | 110.0° |
N3 | C4 | C7 | 108.2° | 107.1° |
C4 | N3 | H1 | 126.0° | 124.9° |
N3 | C5 | C6 | 110.3° | 109.8° |
C5 | N3 | H1 | 126.0° | 125.1° |
N3 | C5 | H8 | 124.9° | 125.1° |
C5 | C6 | C7 | 106.6° | 106.8° |
C6 | C5 | H8 | 124.8° | 125.1° |
C5 | C6 | H9 | 126.7° | 126.6° |
C6 | C7 | C2 | 137.8° | 135.2° |
C6 | C7 | C4 | 106.8° | 106.2° |
C7 | C6 | H9 | 126.7° | 126.6° |
C2 | C7 | C4 | 115.4° | 118.6° |
C1 | C8 | C9 | 116.4° | 110.9° |
C1 | C8 | C11 | 116.4° | 110.9° |
C1 | C8 | H2 | 107.0° | 110.8° |
C8 | C1 | H | 106.1° | 109.5° |
C8 | C9 | C10 | 104.7° | 104.2° |
C9 | C8 | C11 | 102.0° | 102.1° |
C9 | C8 | H2 | 107.2° | 110.9° |
C8 | C9 | H10 | 110.6° | 110.5° |
C8 | C9 | H11 | 110.6° | 110.5° |
C9 | C10 | O | 108.4° | 107.3° |
C9 | C10 | H12 | 109.7° | 109.9° |
C9 | C10 | H13 | 109.8° | 110.0° |
C10 | C9 | H10 | 110.6° | 110.5° |
C10 | C9 | H11 | 110.7° | 110.5° |
C10 | O | C11 | 107.6° | 107.0° |
O | C10 | H12 | 109.8° | 109.8° |
O | C10 | H13 | 109.7° | 109.9° |
O | C11 | C8 | 105.8° | 103.5° |
O | C11 | H14 | 110.4° | 110.6° |
O | C11 | H15 | 110.4° | 110.8° |
C11 | C8 | H2 | 107.3° | 110.9° |
C8 | C11 | H14 | 110.4° | 110.6° |
C8 | C11 | H15 | 110.4° | 110.6° |
H12 | C10 | H13 | 109.5° | 109.9° |
H5 | C | H4 | 109.4° | 109.5° |
H5 | C | H3 | 109.4° | 109.5° |
H4 | C | H3 | 109.5° | 109.4° |
H14 | C11 | H15 | 109.5° | 110.6° |
H10 | C9 | H11 | 109.5° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | N | C8 | 128.0° | 120.0° |
C | C1 | N | H | 115.9° | 120.0° |
C | C1 | N | C2 | 122.2° | 85.0° |
C | C1 | C8 | H | 116.1° | 120.0° |
C | C1 | C8 | C9 | 114.6° | 179.3° |
C | C1 | C8 | C11 | 125.1° | 68.0° |
C | C1 | C8 | H2 | 5.2° | 55.6° |
C1 | C | H5 | H4 | 120.0° | 120.0° |
C1 | C | H5 | H3 | 120.0° | 120.0° |
C1 | C | H4 | H3 | 120.0° | 120.0° |
C | C1 | N | H6 | 0.1° | 95.0° |
C1 | N | C2 | H6 | 122.0° | 180.0° |
C1 | N | C2 | N1 | 3.3° | 0.0° |
C1 | N | C2 | C7 | 178.6° | 180.0° |
N | C1 | C8 | H | 116.5° | 120.0° |
N | C1 | C8 | C9 | 12.9° | 59.3° |
N | C1 | C8 | C11 | 107.4° | 172.1° |
N | C1 | C8 | H2 | 132.7° | 64.3° |
N | C1 | C | H5 | 180.0° | 54.7° |
N | C1 | C | H4 | 60.0° | 174.8° |
N | C1 | C | H3 | 60.0° | 65.3° |
N | C2 | N1 | C7 | 178.2° | 180.0° |
N | C2 | N1 | C3 | 174.0° | 180.0° |
N | C2 | C7 | C6 | 2.8° | 0.1° |
N | C2 | C7 | C4 | 176.4° | 180.0° |
C2 | N | C1 | C8 | 109.8° | 155.0° |
C2 | N | C1 | H | 6.2° | 35.0° |
C2 | N1 | C3 | N2 | 4.4° | 0.0° |
N1 | C2 | C7 | C6 | 179.1° | 179.9° |
N1 | C2 | C7 | C4 | 1.7° | 0.0° |
N1 | C2 | N | H6 | 118.8° | 179.9° |
C2 | N1 | C3 | H7 | 175.6° | 180.0° |
N1 | C3 | N2 | H7 | 180.0° | 180.0° |
N1 | C3 | N2 | C4 | 1.6° | 0.0° |
C3 | N1 | C2 | C7 | 4.2° | 0.0° |
C3 | N2 | C4 | N3 | 179.9° | 179.9° |
C3 | N2 | C4 | C7 | 1.3° | 0.0° |
N2 | C4 | N3 | C7 | 179.0° | 179.9° |
N2 | C4 | N3 | C5 | 178.8° | 179.9° |
N2 | C4 | C7 | C6 | 178.3° | 179.9° |
N2 | C4 | C7 | C2 | 1.2° | 0.0° |
N2 | C4 | N3 | H1 | 1.2° | 0.1° |
C4 | N2 | C3 | H7 | 178.4° | 180.0° |
C4 | N3 | C5 | H1 | 180.0° | 180.0° |
C4 | N3 | C5 | C6 | 0.5° | 0.0° |
N3 | C4 | C7 | C6 | 0.8° | 0.0° |
N3 | C4 | C7 | C2 | 179.8° | 179.9° |
C4 | N3 | C5 | H8 | 179.6° | 180.0° |
N3 | C5 | C6 | H8 | 180.0° | 179.9° |
N3 | C5 | C6 | C7 | 0.9° | 0.0° |
C5 | N3 | C4 | C7 | 0.2° | 0.0° |
N3 | C5 | C6 | H9 | 179.1° | 179.9° |
C5 | C6 | C7 | H9 | 180.0° | 179.9° |
C5 | C6 | C7 | C2 | 179.7° | 179.9° |
C5 | C6 | C7 | C4 | 1.0° | 0.0° |
C6 | C5 | N3 | H1 | 179.6° | 180.0° |
C6 | C7 | C2 | C4 | 179.2° | 179.9° |
C7 | C6 | C5 | H8 | 179.1° | 180.0° |
C2 | C7 | C6 | H9 | 0.3° | 0.2° |
C7 | C2 | N | H6 | 59.4° | 0.0° |
C7 | C4 | N3 | H1 | 179.8° | 180.0° |
C4 | C7 | C6 | H9 | 179.0° | 179.9° |
C1 | C8 | C9 | C11 | 127.8° | 118.2° |
C1 | C8 | C9 | H2 | 119.7° | 123.6° |
C1 | C8 | C9 | C10 | 105.7° | 139.1° |
C1 | C8 | C11 | O | 94.2° | 155.2° |
C1 | C8 | C11 | H2 | 119.8° | 123.6° |
C8 | C1 | C | H5 | 52.1° | 174.7° |
C8 | C1 | C | H4 | 67.9° | 65.2° |
C8 | C1 | C | H3 | 172.1° | 54.7° |
C1 | C8 | C11 | H14 | 25.2° | 86.3° |
C1 | C8 | C11 | H15 | 146.4° | 36.6° |
C1 | C8 | C9 | H10 | 13.5° | 20.3° |
C1 | C8 | C9 | H11 | 135.0° | 102.3° |
C8 | C1 | N | H6 | 128.1° | 25.0° |
C8 | C9 | C10 | H10 | 119.2° | 118.7° |
C8 | C9 | C10 | H11 | 119.2° | 118.7° |
C8 | C9 | C10 | O | 4.0° | 2.1° |
C9 | C8 | C11 | O | 33.5° | 37.0° |
C9 | C8 | C11 | H2 | 112.5° | 118.2° |
C8 | C9 | C10 | H12 | 115.9° | 121.4° |
C8 | C9 | C10 | H13 | 123.8° | 117.4° |
C9 | C8 | C1 | H | 129.4° | 60.7° |
C9 | C8 | C11 | H14 | 153.0° | 155.5° |
C9 | C8 | C11 | H15 | 85.9° | 81.7° |
C8 | C9 | H10 | H11 | 122.2° | 122.6° |
C9 | C10 | O | H12 | 119.8° | 119.4° |
C9 | C10 | O | H13 | 119.8° | 119.6° |
C9 | C10 | O | C11 | 17.8° | 26.5° |
C10 | C9 | C8 | C11 | 22.1° | 20.9° |
C10 | C9 | C8 | H2 | 134.6° | 97.4° |
C9 | C10 | H12 | H13 | 120.5° | 121.2° |
C10 | C9 | H10 | H11 | 122.2° | 122.6° |
C10 | O | C11 | C8 | 32.4° | 40.1° |
O | C10 | H12 | H13 | 120.5° | 121.0° |
C10 | O | C11 | H14 | 151.9° | 158.6° |
C10 | O | C11 | H15 | 87.0° | 78.5° |
O | C10 | C9 | H10 | 123.2° | 120.7° |
O | C10 | C9 | H11 | 115.3° | 116.6° |
O | C11 | C8 | H14 | 119.4° | 118.5° |
O | C11 | C8 | H15 | 119.4° | 118.7° |
O | C11 | C8 | H2 | 146.0° | 81.2° |
C11 | O | C10 | H12 | 137.6° | 145.9° |
C11 | O | C10 | H13 | 102.1° | 93.1° |
O | C11 | H14 | H15 | 121.7° | 123.1° |
C11 | C8 | C1 | H | 9.1° | 52.1° |
C8 | C11 | H14 | H15 | 121.7° | 122.8° |
C11 | C8 | C9 | H10 | 141.3° | 97.9° |
C11 | C8 | C9 | H11 | 97.2° | 139.5° |
H1 | N3 | C5 | H8 | 0.4° | 0.0° |
H8 | C5 | C6 | H9 | 0.9° | 0.1° |
H2 | C8 | C1 | H | 110.8° | 175.7° |
H2 | C8 | C11 | H14 | 94.5° | 37.3° |
H2 | C8 | C11 | H15 | 26.6° | 160.1° |
H2 | C8 | C9 | H10 | 106.1° | 143.9° |
H2 | C8 | C9 | H11 | 15.4° | 21.3° |
H12 | C10 | C9 | H10 | 3.4° | 119.9° |
H12 | C10 | C9 | H11 | 124.9° | 2.8° |
H13 | C10 | C9 | H10 | 117.0° | 1.2° |
H13 | C10 | C9 | H11 | 4.5° | 123.9° |
H5 | C | H4 | H3 | 120.0° | 120.0° |
H5 | C | C1 | H | 63.8° | 65.3° |
H4 | C | C1 | H | 176.2° | 54.8° |
H3 | C | C1 | H | 56.2° | 174.7° |
H | C1 | N | H6 | 115.8° | 145.0° |