ADK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N9 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
N9 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
C4 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.37Å | Aromatic |
N3 | C2 | sing | 1.34Å | 1.31Å | Aromatic |
N3 | C3A | sing | 1.47Å | 1.47Å | |
C2 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
C2 | HC2 | sing | 1.08Å | 1.08Å | |
N1 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
C6 | N6 | sing | 1.37Å | 1.33Å | |
C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
N6 | HN61 | sing | 0.97Å | 1.01Å | |
N6 | HN62 | sing | 0.97Å | 1.01Å | |
C5 | N7 | sing | 1.34Å | 1.39Å | Aromatic |
N7 | C8 | doub | 1.32Å | 1.29Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.09Å | |
C3A | H3A1 | sing | 1.09Å | 1.09Å | |
C3A | H3A2 | sing | 1.09Å | 1.09Å | |
C3A | H3A3 | sing | 1.09Å | 1.09Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | N9 | C8 | 102.9° | 108.7° |
N9 | C4 | N3 | 127.0° | 135.1° |
N9 | C4 | C5 | 107.0° | 106.5° |
N9 | C8 | N7 | 117.7° | 110.1° |
N9 | C8 | H8 | 121.2° | 124.9° |
N3 | C4 | C5 | 126.0° | 118.4° |
C4 | N3 | C2 | 113.1° | 119.8° |
C4 | N3 | C3A | 124.2° | 120.1° |
C4 | C5 | C6 | 116.5° | 118.4° |
C4 | C5 | N7 | 110.6° | 106.4° |
C2 | N3 | C3A | 122.7° | 120.1° |
N3 | C2 | N1 | 126.9° | 122.4° |
N3 | C2 | HC2 | 116.3° | 118.8° |
N3 | C3A | H3A1 | 112.9° | 109.4° |
N3 | C3A | H3A2 | 112.8° | 109.5° |
N3 | C3A | H3A3 | 112.2° | 109.5° |
N1 | C2 | HC2 | 116.8° | 118.8° |
C2 | N1 | C6 | 120.1° | 121.9° |
N1 | C6 | N6 | 119.0° | 120.4° |
N1 | C6 | C5 | 117.5° | 119.1° |
N6 | C6 | C5 | 123.5° | 120.4° |
C6 | N6 | HN61 | 120.2° | 120.0° |
C6 | N6 | HN62 | 119.9° | 120.0° |
C6 | C5 | N7 | 132.9° | 135.2° |
HN61 | N6 | HN62 | 119.9° | 120.0° |
C5 | N7 | C8 | 101.8° | 108.2° |
N7 | C8 | H8 | 121.2° | 125.0° |
H3A1 | C3A | H3A2 | 106.3° | 109.5° |
H3A1 | C3A | H3A3 | 106.1° | 109.5° |
H3A2 | C3A | H3A3 | 106.1° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N9 | C4 | N3 | C5 | 179.6° | 179.3° |
N9 | C4 | N3 | C2 | 180.0° | 179.7° |
N9 | C4 | N3 | C3A | 0.4° | 0.5° |
N9 | C4 | C5 | C6 | 180.0° | 179.9° |
N9 | C4 | C5 | N7 | 0.3° | 0.3° |
C4 | N9 | C8 | N7 | 0.0° | 0.2° |
C4 | N9 | C8 | H8 | 179.7° | 179.9° |
C8 | N9 | C4 | N3 | 179.9° | 179.6° |
C8 | N9 | C4 | C5 | 0.2° | 0.3° |
N9 | C8 | N7 | C5 | 0.1° | 0.0° |
N9 | C8 | N7 | H8 | 179.7° | 179.9° |
C4 | N3 | C2 | C3A | 179.6° | 179.8° |
C4 | N3 | C2 | N1 | 0.4° | 0.2° |
C4 | N3 | C2 | HC2 | 179.7° | 179.8° |
N3 | C4 | C5 | C6 | 0.2° | 0.4° |
N3 | C4 | C5 | N7 | 180.0° | 179.8° |
C4 | N3 | C3A | H3A1 | 67.9° | 179.8° |
C4 | N3 | C3A | H3A2 | 52.5° | 60.2° |
C4 | N3 | C3A | H3A3 | 172.3° | 59.8° |
C5 | C4 | N3 | C2 | 0.4° | 0.4° |
C5 | C4 | N3 | C3A | 180.0° | 179.8° |
C4 | C5 | C6 | N1 | 0.1° | 0.2° |
C4 | C5 | C6 | N6 | 179.0° | 179.8° |
C4 | C5 | C6 | N7 | 179.7° | 179.8° |
C4 | C5 | N7 | C8 | 0.2° | 0.2° |
N3 | C2 | N1 | HC2 | 179.9° | 180.0° |
N3 | C2 | N1 | C6 | 0.3° | 0.0° |
C2 | N3 | C3A | H3A1 | 111.7° | 0.0° |
C2 | N3 | C3A | H3A2 | 127.9° | 120.0° |
C2 | N3 | C3A | H3A3 | 8.1° | 120.0° |
C3A | N3 | C2 | N1 | 180.0° | 180.0° |
C3A | N3 | C2 | HC2 | 0.1° | 0.0° |
N3 | C3A | H3A1 | H3A2 | 124.1° | 120.0° |
N3 | C3A | H3A1 | H3A3 | 123.3° | 120.0° |
N3 | C3A | H3A2 | H3A3 | 123.2° | 120.0° |
C2 | N1 | C6 | N6 | 179.0° | 180.0° |
C2 | N1 | C6 | C5 | 0.2° | 0.0° |
HC2 | C2 | N1 | C6 | 179.8° | 180.0° |
N1 | C6 | N6 | C5 | 179.1° | 180.0° |
N1 | C6 | N6 | HN61 | 179.0° | 0.0° |
N1 | C6 | N6 | HN62 | 0.5° | 180.0° |
N1 | C6 | C5 | N7 | 179.8° | 180.0° |
C6 | N6 | HN61 | HN62 | 179.5° | 180.0° |
N6 | C6 | C5 | N7 | 0.7° | 0.0° |
C5 | C6 | N6 | HN61 | 0.1° | 180.0° |
C5 | C6 | N6 | HN62 | 179.6° | 0.0° |
C6 | C5 | N7 | C8 | 180.0° | 180.0° |
C5 | N7 | C8 | H8 | 179.6° | 179.9° |
H3A1 | C3A | H3A2 | H3A3 | 112.6° | 120.1° |