GAT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.50Å | |
C1 | O1 | sing | 1.43Å | 1.44Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.50Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.40Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | O5 | sing | 1.43Å | 1.41Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | O6 | sing | 1.43Å | 1.41Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | O1 | sing | 1.36Å | 1.42Å | |
C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | N1 | sing | 1.40Å | 1.36Å | |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.10Å | |
N1 | HN11 | sing | 0.97Å | 1.02Å | |
N1 | HN12 | sing | 0.97Å | 1.02Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 110.2° | 109.4° |
C2 | C1 | O5 | 109.2° | 109.7° |
C2 | C1 | H1 | 108.3° | 109.4° |
C1 | C2 | C3 | 110.8° | 109.1° |
C1 | C2 | O2 | 107.1° | 109.5° |
C1 | C2 | H2 | 109.7° | 109.5° |
O1 | C1 | O5 | 106.9° | 109.4° |
O1 | C1 | H1 | 110.6° | 109.5° |
C1 | O1 | C7 | 115.9° | 106.8° |
O5 | C1 | H1 | 111.6° | 109.4° |
C1 | O5 | C5 | 116.9° | 107.6° |
C3 | C2 | O2 | 108.0° | 109.6° |
C3 | C2 | H2 | 108.8° | 109.5° |
C2 | C3 | C4 | 109.3° | 108.6° |
C2 | C3 | O3 | 113.3° | 109.8° |
C2 | C3 | H3 | 106.9° | 109.6° |
O2 | C2 | H2 | 112.4° | 109.6° |
C2 | O2 | HO2 | 107.1° | 106.8° |
C4 | C3 | O3 | 109.3° | 109.6° |
C4 | C3 | H3 | 111.0° | 109.7° |
C3 | C4 | C5 | 111.9° | 109.0° |
C3 | C4 | O4 | 106.7° | 109.7° |
C3 | C4 | H4 | 109.8° | 109.5° |
O3 | C3 | H3 | 107.0° | 109.6° |
C3 | O3 | HO3 | 113.3° | 106.8° |
C5 | C4 | O4 | 109.7° | 109.6° |
C5 | C4 | H4 | 106.8° | 109.5° |
C4 | C5 | C6 | 107.5° | 109.4° |
C4 | C5 | O5 | 111.6° | 109.8° |
C4 | C5 | H5 | 108.1° | 109.4° |
O4 | C4 | H4 | 112.0° | 109.5° |
C4 | O4 | HO4 | 106.7° | 106.8° |
C6 | C5 | O5 | 105.5° | 109.4° |
C6 | C5 | H5 | 114.0° | 109.4° |
C5 | C6 | O6 | 108.5° | 109.5° |
C5 | C6 | H61 | 112.6° | 109.4° |
C5 | C6 | H62 | 112.6° | 109.4° |
O5 | C5 | H5 | 110.1° | 109.4° |
O6 | C6 | H61 | 112.6° | 109.5° |
O6 | C6 | H62 | 112.6° | 109.5° |
C6 | O6 | HO6 | 108.5° | 106.8° |
H61 | C6 | H62 | 97.8° | 109.4° |
C8 | C7 | C12 | 118.6° | 120.0° |
C8 | C7 | O1 | 121.5° | 119.9° |
C7 | C8 | C9 | 120.8° | 120.0° |
C7 | C8 | H8 | 120.2° | 120.0° |
C12 | C7 | O1 | 119.9° | 120.0° |
C7 | C12 | C11 | 120.9° | 120.0° |
C7 | C12 | H12 | 119.5° | 119.9° |
C9 | C8 | H8 | 119.1° | 120.1° |
C8 | C9 | C10 | 119.8° | 120.0° |
C8 | C9 | H9 | 120.1° | 120.0° |
C10 | C9 | H9 | 120.2° | 120.0° |
C9 | C10 | C11 | 120.3° | 119.9° |
C9 | C10 | N1 | 120.0° | 120.1° |
C11 | C10 | N1 | 119.6° | 120.0° |
C10 | C11 | C12 | 119.7° | 120.0° |
C10 | C11 | H11 | 120.1° | 120.0° |
C10 | N1 | HN11 | 119.9° | 120.1° |
C10 | N1 | HN12 | 108.4° | 119.9° |
C12 | C11 | H11 | 120.3° | 120.0° |
C11 | C12 | H12 | 119.6° | 120.0° |
HN11 | N1 | HN12 | 108.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 118.6° | 120.2° |
C2 | C1 | O1 | H1 | 119.8° | 119.9° |
C2 | C1 | O5 | H1 | 119.7° | 120.0° |
C1 | C2 | C3 | O2 | 117.0° | 119.9° |
C1 | C2 | C3 | H2 | 120.7° | 119.9° |
C1 | C2 | O2 | H2 | 120.6° | 120.1° |
C1 | C2 | C3 | C4 | 57.4° | 53.8° |
C1 | C2 | C3 | O3 | 179.5° | 173.6° |
C1 | C2 | C3 | H3 | 62.9° | 66.0° |
C2 | C1 | O5 | C5 | 56.1° | 67.5° |
C2 | C1 | O1 | C7 | 159.6° | 165.7° |
C1 | C2 | O2 | HO2 | 180.0° | 60.4° |
O1 | C1 | O5 | H1 | 121.0° | 119.9° |
O1 | C1 | C2 | C3 | 59.8° | 58.8° |
O1 | C1 | C2 | O2 | 57.8° | 61.2° |
O1 | C1 | C2 | H2 | 179.9° | 178.6° |
O1 | C1 | O5 | C5 | 63.1° | 52.5° |
C1 | O1 | C7 | C8 | 72.9° | 5.6° |
C1 | O1 | C7 | C12 | 105.4° | 174.4° |
O5 | C1 | C2 | C3 | 57.4° | 61.3° |
O5 | C1 | C2 | O2 | 175.0° | 178.8° |
O5 | C1 | C2 | H2 | 62.7° | 58.6° |
C1 | O5 | C5 | C4 | 52.0° | 67.6° |
C1 | O5 | C5 | C6 | 168.5° | 172.3° |
C1 | O5 | C5 | H5 | 68.1° | 52.5° |
O5 | C1 | O1 | C7 | 81.9° | 74.0° |
H1 | C1 | C2 | C3 | 179.1° | 178.7° |
H1 | C1 | C2 | O2 | 63.3° | 58.7° |
H1 | C1 | C2 | H2 | 59.0° | 61.4° |
H1 | C1 | O5 | C5 | 175.9° | 172.5° |
H1 | C1 | O1 | C7 | 39.8° | 45.9° |
C3 | C2 | O2 | H2 | 120.0° | 120.2° |
C2 | C3 | C4 | O3 | 124.5° | 119.9° |
C2 | C3 | C4 | H3 | 117.8° | 119.8° |
C2 | C3 | O3 | H3 | 117.6° | 120.4° |
C2 | C3 | C4 | C5 | 52.6° | 53.7° |
C2 | C3 | C4 | O4 | 67.4° | 66.2° |
C2 | C3 | C4 | H4 | 171.0° | 173.5° |
C3 | C2 | O2 | HO2 | 60.6° | 180.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.8° |
O2 | C2 | C3 | C4 | 174.4° | 173.7° |
O2 | C2 | C3 | O3 | 63.5° | 66.5° |
O2 | C2 | C3 | H3 | 54.1° | 53.9° |
H2 | C2 | C3 | C4 | 63.3° | 66.1° |
H2 | C2 | C3 | O3 | 58.8° | 53.7° |
H2 | C2 | C3 | H3 | 176.4° | 174.1° |
H2 | C2 | O2 | HO2 | 59.4° | 59.8° |
C4 | C3 | O3 | H3 | 120.3° | 120.4° |
C3 | C4 | C5 | O4 | 118.3° | 120.0° |
C3 | C4 | C5 | H4 | 120.2° | 119.8° |
C3 | C4 | O4 | H4 | 120.2° | 120.3° |
C3 | C4 | C5 | C6 | 164.5° | 178.7° |
C3 | C4 | C5 | O5 | 49.2° | 61.2° |
C3 | C4 | C5 | H5 | 72.0° | 58.8° |
C4 | C3 | O3 | HO3 | 57.8° | 180.0° |
C3 | C4 | O4 | HO4 | 180.0° | 60.4° |
O3 | C3 | C4 | C5 | 177.1° | 173.6° |
O3 | C3 | C4 | O4 | 57.1° | 53.7° |
O3 | C3 | C4 | H4 | 64.5° | 66.6° |
H3 | C3 | C4 | C5 | 65.2° | 66.0° |
H3 | C3 | C4 | O4 | 174.8° | 174.0° |
H3 | C3 | C4 | H4 | 53.2° | 53.8° |
H3 | C3 | O3 | HO3 | 62.4° | 59.7° |
C5 | C4 | O4 | H4 | 118.4° | 120.1° |
C4 | C5 | C6 | O5 | 119.3° | 120.3° |
C4 | C5 | C6 | H5 | 119.8° | 119.9° |
C4 | C5 | O5 | H5 | 120.1° | 120.1° |
C4 | C5 | C6 | O6 | 175.0° | 179.7° |
C4 | C5 | C6 | H61 | 49.8° | 59.7° |
C4 | C5 | C6 | H62 | 59.6° | 60.2° |
C5 | C4 | O4 | HO4 | 58.6° | 180.0° |
O4 | C4 | C5 | C6 | 46.3° | 61.3° |
O4 | C4 | C5 | O5 | 69.0° | 58.8° |
O4 | C4 | C5 | H5 | 169.7° | 178.8° |
H4 | C4 | C5 | C6 | 75.3° | 58.8° |
H4 | C4 | C5 | O5 | 169.4° | 178.9° |
H4 | C4 | C5 | H5 | 48.2° | 61.0° |
H4 | C4 | O4 | HO4 | 59.8° | 59.9° |
C6 | C5 | O5 | H5 | 123.4° | 119.8° |
C5 | C6 | O6 | H61 | 125.3° | 120.0° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 118.5° | 119.9° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 65.7° | 59.9° |
O5 | C5 | C6 | H61 | 169.0° | 180.0° |
O5 | C5 | C6 | H62 | 59.6° | 60.1° |
H5 | C5 | C6 | O6 | 55.2° | 59.8° |
H5 | C5 | C6 | H61 | 70.1° | 60.2° |
H5 | C5 | C6 | H62 | 179.5° | 179.9° |
O6 | C6 | H61 | H62 | 118.5° | 120.1° |
H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
H62 | C6 | O6 | HO6 | 54.7° | 60.0° |
C8 | C7 | C12 | O1 | 178.4° | 180.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.2° | 0.1° |
C7 | C8 | C9 | H9 | 179.7° | 179.9° |
C8 | C7 | C12 | C11 | 0.2° | 0.3° |
C8 | C7 | C12 | H12 | 179.8° | 180.0° |
C12 | C7 | C8 | C9 | 0.6° | 0.0° |
C12 | C7 | C8 | H8 | 179.4° | 179.9° |
C7 | C12 | C11 | C10 | 0.6° | 0.6° |
C7 | C12 | C11 | H12 | 180.0° | 179.7° |
C7 | C12 | C11 | H11 | 179.4° | 180.0° |
O1 | C7 | C8 | C9 | 177.7° | 180.0° |
O1 | C7 | C8 | H8 | 2.3° | 0.1° |
O1 | C7 | C12 | C11 | 178.1° | 179.7° |
O1 | C7 | C12 | H12 | 1.8° | 0.0° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.6° | 0.2° |
C8 | C9 | C10 | N1 | 174.7° | 180.0° |
H8 | C8 | C9 | C10 | 179.8° | 180.0° |
H8 | C8 | C9 | H9 | 0.3° | 0.0° |
C9 | C10 | C11 | N1 | 175.2° | 179.8° |
C9 | C10 | C11 | C12 | 1.0° | 0.5° |
C9 | C10 | C11 | H11 | 179.0° | 180.0° |
C9 | C10 | N1 | HN11 | 180.0° | 180.0° |
C9 | C10 | N1 | HN12 | 54.8° | 0.4° |
H9 | C9 | C10 | C11 | 179.4° | 179.8° |
H9 | C9 | C10 | N1 | 5.3° | 0.0° |
C10 | C11 | C12 | H11 | 180.0° | 179.4° |
C10 | C11 | C12 | H12 | 179.4° | 179.7° |
C11 | C10 | N1 | HN11 | 4.7° | 0.2° |
C11 | C10 | N1 | HN12 | 130.0° | 179.4° |
N1 | C10 | C11 | C12 | 174.3° | 179.6° |
N1 | C10 | C11 | H11 | 5.7° | 0.2° |
C10 | N1 | HN11 | HN12 | 125.2° | 179.6° |
H11 | C11 | C12 | H12 | 0.6° | 0.3° |