A1AKT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.52Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C1 | C3 | sing | 1.53Å | 1.55Å | |
N | C3 | sing | 1.47Å | 1.46Å | |
C4 | N | sing | 1.38Å | 1.37Å | |
C4 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
N2 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
N3 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
C8 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
C9 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
C6 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
C3 | C10 | sing | 1.51Å | 1.52Å | |
C10 | O | doub | 1.21Å | 1.21Å | |
O1 | C10 | sing | 1.34Å | 1.31Å | |
N3 | H1 | sing | 0.97Å | 1.00Å | |
C5 | H10 | sing | 1.08Å | 1.08Å | |
C7 | H11 | sing | 1.08Å | 1.08Å | |
C8 | H12 | sing | 1.08Å | 1.08Å | |
O1 | H13 | sing | 0.97Å | 0.95Å | |
C3 | H | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
N | H9 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | C2 | 110.3° | 109.5° |
C | C1 | C3 | 110.4° | 109.4° |
C | C1 | H5 | 108.0° | 109.4° |
C1 | C | H3 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
C1 | C | H2 | 109.5° | 109.5° |
C2 | C1 | C3 | 112.2° | 109.5° |
C2 | C1 | H5 | 108.0° | 109.5° |
C1 | C2 | H6 | 109.5° | 109.4° |
C1 | C2 | H7 | 109.5° | 109.5° |
C1 | C2 | H8 | 109.5° | 109.5° |
C1 | C3 | N | 114.3° | 109.5° |
C1 | C3 | C10 | 111.7° | 109.5° |
C1 | C3 | H | 105.6° | 109.4° |
C3 | C1 | H5 | 107.7° | 109.5° |
C3 | N | C4 | 123.4° | 120.0° |
N | C3 | C10 | 111.9° | 109.5° |
N | C3 | H | 106.7° | 109.4° |
C3 | N | H9 | 105.9° | 120.0° |
N | C4 | N1 | 117.9° | 120.9° |
N | C4 | C9 | 122.2° | 120.9° |
C4 | N | H9 | 105.9° | 120.0° |
C4 | N1 | C5 | 117.2° | 121.1° |
N1 | C4 | C9 | 119.8° | 118.3° |
N1 | C5 | N2 | 129.2° | 122.7° |
N1 | C5 | H10 | 115.4° | 118.7° |
C5 | N2 | C6 | 112.6° | 120.7° |
N2 | C5 | H10 | 115.4° | 118.6° |
N2 | C6 | N3 | 126.0° | 134.3° |
N2 | C6 | C9 | 125.7° | 118.6° |
C6 | N3 | C7 | 108.1° | 110.0° |
N3 | C6 | C9 | 108.3° | 107.1° |
C6 | N3 | H1 | 126.0° | 125.0° |
N3 | C7 | C8 | 110.4° | 109.8° |
C7 | N3 | H1 | 126.0° | 125.0° |
N3 | C7 | H11 | 124.8° | 125.1° |
C7 | C8 | C9 | 106.6° | 106.8° |
C8 | C7 | H11 | 124.8° | 125.2° |
C7 | C8 | H12 | 126.7° | 126.5° |
C8 | C9 | C4 | 137.8° | 135.1° |
C8 | C9 | C6 | 106.6° | 106.2° |
C9 | C8 | H12 | 126.7° | 126.6° |
C4 | C9 | C6 | 115.6° | 118.7° |
C3 | C10 | O | 120.9° | 119.9° |
C3 | C10 | O1 | 116.0° | 120.0° |
C10 | C3 | H | 105.9° | 109.5° |
O | C10 | O1 | 123.0° | 120.1° |
C10 | O1 | H13 | 109.5° | 117.0° |
H6 | C2 | H7 | 109.5° | 109.5° |
H6 | C2 | H8 | 109.4° | 109.5° |
H7 | C2 | H8 | 109.5° | 109.5° |
H3 | C | H4 | 109.4° | 109.5° |
H3 | C | H2 | 109.5° | 109.5° |
H4 | C | H2 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | C2 | C3 | 123.6° | 120.0° |
C | C1 | C2 | H5 | 117.8° | 120.0° |
C | C1 | C3 | H5 | 117.7° | 120.0° |
C | C1 | C3 | N | 169.7° | 60.0° |
C | C1 | C3 | C10 | 62.0° | 60.0° |
C | C1 | C3 | H | 52.7° | 180.0° |
C | C1 | C2 | H6 | 180.0° | 60.0° |
C | C1 | C2 | H7 | 60.0° | 60.0° |
C | C1 | C2 | H8 | 60.0° | 180.0° |
C1 | C | H3 | H4 | 120.0° | 120.1° |
C1 | C | H3 | H2 | 120.0° | 120.1° |
C1 | C | H4 | H2 | 120.0° | 120.0° |
C2 | C1 | C3 | H5 | 118.7° | 120.0° |
C2 | C1 | C3 | N | 46.1° | 180.0° |
C2 | C1 | C3 | C10 | 174.4° | 60.0° |
C2 | C1 | C3 | H | 70.9° | 60.1° |
C1 | C2 | H6 | H7 | 120.0° | 120.0° |
C1 | C2 | H6 | H8 | 120.0° | 120.0° |
C1 | C2 | H7 | H8 | 120.0° | 120.0° |
C2 | C1 | C | H3 | 180.0° | 180.0° |
C2 | C1 | C | H4 | 60.0° | 60.0° |
C2 | C1 | C | H2 | 60.0° | 60.0° |
C1 | C3 | N | C10 | 128.2° | 120.0° |
C1 | C3 | N | H | 116.4° | 119.9° |
C1 | C3 | N | C4 | 134.9° | 155.0° |
C1 | C3 | C10 | H | 114.5° | 120.0° |
C1 | C3 | C10 | O | 124.9° | 120.0° |
C1 | C3 | C10 | O1 | 56.0° | 60.0° |
C3 | C1 | C2 | H6 | 56.4° | 59.9° |
C3 | C1 | C2 | H7 | 63.6° | 179.9° |
C3 | C1 | C2 | H8 | 176.4° | 60.0° |
C3 | C1 | C | H3 | 55.4° | 60.0° |
C3 | C1 | C | H4 | 175.4° | 179.9° |
C3 | C1 | C | H2 | 64.6° | 60.0° |
C1 | C3 | N | H9 | 13.0° | 25.0° |
C3 | N | C4 | H9 | 121.9° | 180.0° |
C3 | N | C4 | N1 | 13.6° | 0.0° |
C3 | N | C4 | C9 | 162.7° | 179.9° |
N | C3 | C10 | H | 115.9° | 120.0° |
N | C3 | C10 | O | 105.5° | 0.0° |
N | C3 | C10 | O1 | 73.5° | 180.0° |
N | C3 | C1 | H5 | 72.6° | 59.9° |
N | C4 | N1 | C9 | 176.4° | 180.0° |
N | C4 | N1 | C5 | 177.7° | 180.0° |
N | C4 | C9 | C8 | 6.6° | 0.1° |
N | C4 | C9 | C6 | 176.3° | 180.0° |
C4 | N | C3 | C10 | 96.9° | 85.0° |
C4 | N | C3 | H | 18.5° | 35.1° |
C4 | N1 | C5 | N2 | 1.4° | 0.1° |
N1 | C4 | C9 | C8 | 177.1° | 179.9° |
N1 | C4 | C9 | C6 | 0.1° | 0.0° |
C4 | N1 | C5 | H10 | 178.6° | 180.0° |
N1 | C4 | N | H9 | 108.3° | 180.0° |
N1 | C5 | N2 | H10 | 180.0° | 179.9° |
N1 | C5 | N2 | C6 | 0.1° | 0.1° |
C5 | N1 | C4 | C9 | 1.3° | 0.1° |
C5 | N2 | C6 | N3 | 179.1° | 179.9° |
C5 | N2 | C6 | C9 | 1.3° | 0.0° |
N2 | C6 | N3 | C9 | 178.1° | 179.9° |
N2 | C6 | N3 | C7 | 176.5° | 180.0° |
N2 | C6 | C9 | C8 | 176.6° | 179.9° |
N2 | C6 | C9 | C4 | 1.3° | 0.0° |
N2 | C6 | N3 | H1 | 3.4° | 0.1° |
C6 | N2 | C5 | H10 | 179.8° | 180.0° |
C6 | N3 | C7 | H1 | 180.0° | 179.9° |
C6 | N3 | C7 | C8 | 1.0° | 0.0° |
N3 | C6 | C9 | C8 | 1.5° | 0.0° |
N3 | C6 | C9 | C4 | 179.4° | 180.0° |
C6 | N3 | C7 | H11 | 179.1° | 179.9° |
N3 | C7 | C8 | H11 | 180.0° | 180.0° |
N3 | C7 | C8 | C9 | 0.0° | 0.0° |
C7 | N3 | C6 | C9 | 1.5° | 0.0° |
N3 | C7 | C8 | H12 | 180.0° | 179.9° |
C7 | C8 | C9 | H12 | 180.0° | 179.9° |
C7 | C8 | C9 | C4 | 178.1° | 180.0° |
C7 | C8 | C9 | C6 | 0.9° | 0.0° |
C8 | C7 | N3 | H1 | 179.0° | 180.0° |
C8 | C9 | C4 | C6 | 177.1° | 179.9° |
C9 | C8 | C7 | H11 | 180.0° | 179.9° |
C4 | C9 | C8 | H12 | 1.9° | 0.2° |
C9 | C4 | N | H9 | 75.4° | 0.0° |
C9 | C6 | N3 | H1 | 178.5° | 180.0° |
C6 | C9 | C8 | H12 | 179.1° | 179.9° |
C3 | C10 | O | O1 | 178.9° | 180.0° |
C3 | C10 | O1 | H13 | 178.9° | 180.0° |
C10 | C3 | C1 | H5 | 55.7° | 180.0° |
C10 | C3 | N | H9 | 141.2° | 95.0° |
O | C10 | O1 | H13 | 0.0° | 0.1° |
O | C10 | C3 | H | 10.4° | 120.0° |
O1 | C10 | C3 | H | 170.6° | 60.0° |
H1 | N3 | C7 | H11 | 0.9° | 0.0° |
H11 | C7 | C8 | H12 | 0.0° | 0.1° |
H | C3 | C1 | H5 | 170.4° | 60.0° |
H | C3 | N | H9 | 103.4° | 145.0° |
H5 | C1 | C2 | H6 | 62.2° | 180.0° |
H5 | C1 | C2 | H7 | 177.8° | 60.0° |
H5 | C1 | C2 | H8 | 57.8° | 60.0° |
H5 | C1 | C | H3 | 62.1° | 60.0° |
H5 | C1 | C | H4 | 57.8° | 60.0° |
H5 | C1 | C | H2 | 177.8° | 180.0° |
H6 | C2 | H7 | H8 | 119.9° | 120.0° |
H3 | C | H4 | H2 | 120.0° | 119.9° |