3MA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N9 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
N9 | HN9 | sing | 0.97Å | 1.02Å | |
C4 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
C4 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
N3 | CN3 | sing | 1.46Å | 1.45Å | |
N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
CN3 | H31 | sing | 1.09Å | 1.12Å | |
CN3 | H32 | sing | 1.09Å | 1.11Å | |
CN3 | H33 | sing | 1.09Å | 1.12Å | |
C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
N1 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
C6 | N6 | sing | 1.38Å | 1.32Å | |
C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
N6 | HN61 | sing | 0.97Å | 1.01Å | |
N6 | HN62 | sing | 0.97Å | 1.02Å | |
C5 | N7 | sing | 1.35Å | 1.40Å | Aromatic |
N7 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | N9 | C8 | 105.4° | 107.4° |
C4 | N9 | HN9 | 127.8° | 126.3° |
N9 | C4 | N3 | 127.2° | 134.9° |
N9 | C4 | C5 | 106.4° | 106.0° |
C8 | N9 | HN9 | 126.8° | 126.3° |
N9 | C8 | N7 | 114.0° | 110.0° |
N9 | C8 | H8 | 125.0° | 125.0° |
N3 | C4 | C5 | 126.4° | 119.1° |
C4 | N3 | CN3 | 127.3° | 119.7° |
C4 | N3 | C2 | 109.5° | 120.6° |
C4 | C5 | C6 | 117.4° | 118.2° |
C4 | C5 | N7 | 109.8° | 107.1° |
CN3 | N3 | C2 | 123.2° | 119.7° |
N3 | CN3 | H31 | 127.3° | 109.5° |
N3 | CN3 | H32 | 106.0° | 109.4° |
N3 | CN3 | H33 | 106.0° | 109.5° |
N3 | C2 | N1 | 130.3° | 122.5° |
N3 | C2 | H2 | 115.2° | 118.7° |
H31 | CN3 | H32 | 106.0° | 109.5° |
H31 | CN3 | H33 | 105.9° | 109.4° |
H32 | CN3 | H33 | 103.5° | 109.5° |
N1 | C2 | H2 | 114.5° | 118.8° |
C2 | N1 | C6 | 118.7° | 121.2° |
N1 | C6 | N6 | 117.9° | 120.8° |
N1 | C6 | C5 | 117.6° | 118.4° |
N6 | C6 | C5 | 124.5° | 120.8° |
C6 | N6 | HN61 | 118.0° | 120.0° |
C6 | N6 | HN62 | 119.9° | 120.0° |
C6 | C5 | N7 | 132.8° | 134.7° |
HN61 | N6 | HN62 | 122.1° | 120.0° |
C5 | N7 | C8 | 104.4° | 109.4° |
N7 | C8 | H8 | 121.0° | 125.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | N9 | C8 | HN9 | 179.9° | 179.8° |
N9 | C4 | N3 | C5 | 179.3° | 179.1° |
N9 | C4 | N3 | CN3 | 1.2° | 0.7° |
N9 | C4 | N3 | C2 | 179.6° | 179.7° |
N9 | C4 | C5 | C6 | 179.9° | 179.8° |
N9 | C4 | C5 | N7 | 0.3° | 0.3° |
C4 | N9 | C8 | N7 | 0.4° | 0.2° |
C4 | N9 | C8 | H8 | 179.5° | 179.8° |
C8 | N9 | C4 | N3 | 179.0° | 179.4° |
C8 | N9 | C4 | C5 | 0.4° | 0.3° |
N9 | C8 | N7 | C5 | 0.2° | 0.0° |
N9 | C8 | N7 | H8 | 179.9° | 180.0° |
HN9 | N9 | C4 | N3 | 1.0° | 0.7° |
HN9 | N9 | C4 | C5 | 179.6° | 179.9° |
HN9 | N9 | C8 | N7 | 179.6° | 180.0° |
HN9 | N9 | C8 | H8 | 0.4° | 0.1° |
C4 | N3 | CN3 | C2 | 179.1° | 179.7° |
C4 | N3 | CN3 | H31 | 180.0° | 149.7° |
C4 | N3 | CN3 | H32 | 54.7° | 90.3° |
C4 | N3 | CN3 | H33 | 54.8° | 29.7° |
C4 | N3 | C2 | N1 | 0.9° | 0.4° |
C4 | N3 | C2 | H2 | 179.1° | 179.7° |
N3 | C4 | C5 | C6 | 0.5° | 0.5° |
N3 | C4 | C5 | N7 | 179.1° | 179.6° |
C5 | C4 | N3 | CN3 | 178.1° | 179.8° |
C5 | C4 | N3 | C2 | 1.1° | 0.6° |
C4 | C5 | C6 | N1 | 0.5° | 0.2° |
C4 | C5 | C6 | N6 | 178.4° | 179.8° |
C4 | C5 | C6 | N7 | 179.4° | 179.8° |
C4 | C5 | N7 | C8 | 0.1° | 0.2° |
N3 | CN3 | H31 | H32 | 125.3° | 120.0° |
N3 | CN3 | H31 | H33 | 125.2° | 120.0° |
N3 | CN3 | H32 | H33 | 111.3° | 120.0° |
CN3 | N3 | C2 | N1 | 178.3° | 180.0° |
CN3 | N3 | C2 | H2 | 1.7° | 0.0° |
C2 | N3 | CN3 | H31 | 0.9° | 30.0° |
C2 | N3 | CN3 | H32 | 126.2° | 90.1° |
C2 | N3 | CN3 | H33 | 124.3° | 149.9° |
N3 | C2 | N1 | H2 | 179.9° | 179.9° |
N3 | C2 | N1 | C6 | 0.1° | 0.1° |
H31 | CN3 | H32 | H33 | 111.2° | 120.0° |
C2 | N1 | C6 | N6 | 178.3° | 180.0° |
C2 | N1 | C6 | C5 | 0.7° | 0.0° |
H2 | C2 | N1 | C6 | 180.0° | 180.0° |
N1 | C6 | N6 | C5 | 178.9° | 180.0° |
N1 | C6 | N6 | HN61 | 176.5° | 0.0° |
N1 | C6 | N6 | HN62 | 2.4° | 180.0° |
N1 | C6 | C5 | N7 | 179.9° | 179.9° |
C6 | N6 | HN61 | HN62 | 178.9° | 180.0° |
N6 | C6 | C5 | N7 | 1.0° | 0.1° |
C5 | C6 | N6 | HN61 | 4.6° | 180.0° |
C5 | C6 | N6 | HN62 | 176.5° | 0.0° |
C6 | C5 | N7 | C8 | 179.5° | 180.0° |
C5 | N7 | C8 | H8 | 179.7° | 180.0° |