9MJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | N | sing | 1.35Å | 1.33Å | |
C | O | doub | 1.21Å | 1.25Å | |
C | N1 | sing | 1.35Å | 1.39Å | |
C1 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
C1 | C3 | sing | 1.48Å | 1.45Å | |
C1 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
N1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
O1 | C3 | sing | 1.35Å | 1.37Å | Aromatic |
O1 | C4 | sing | 1.34Å | 1.38Å | Aromatic |
C2 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
C2 | N4 | sing | 1.38Å | 1.33Å | |
C3 | C6 | doub | 1.36Å | 1.35Å | Aromatic |
C4 | C5 | doub | 1.35Å | 1.32Å | Aromatic |
C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
N | HN | sing | 0.97Å | 1.00Å | |
N | HNA | sing | 0.97Å | 1.00Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
N4 | HN4 | sing | 0.97Å | 1.00Å | |
N4 | HN4A | sing | 0.97Å | 1.00Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C | O | 124.8° | 120.0° |
N | C | N1 | 115.2° | 120.0° |
C | N | HN | 120.0° | 120.0° |
C | N | HNA | 120.0° | 119.9° |
O | C | N1 | 119.9° | 120.0° |
C | N1 | C2 | 127.5° | 126.9° |
C | N1 | N2 | 123.2° | 126.8° |
N2 | C1 | C3 | 121.3° | 125.5° |
N2 | C1 | N3 | 116.0° | 109.1° |
C1 | N2 | N1 | 102.5° | 107.0° |
C3 | C1 | N3 | 122.7° | 125.4° |
C1 | C3 | O1 | 117.6° | 125.9° |
C1 | C3 | C6 | 132.4° | 126.0° |
C1 | N3 | C2 | 102.2° | 109.7° |
C2 | N1 | N2 | 109.2° | 106.3° |
N1 | C2 | N3 | 110.0° | 108.0° |
N1 | C2 | N4 | 124.0° | 126.0° |
C3 | O1 | C4 | 106.3° | 109.4° |
O1 | C3 | C6 | 110.0° | 108.1° |
O1 | C4 | C5 | 110.6° | 108.7° |
O1 | C4 | H4 | 124.7° | 125.7° |
N3 | C2 | N4 | 125.9° | 126.0° |
C2 | N4 | HN4 | 109.5° | 120.0° |
C2 | N4 | HN4A | 109.5° | 120.0° |
C3 | C6 | C5 | 106.3° | 106.7° |
C3 | C6 | H6 | 126.8° | 126.6° |
C4 | C5 | C6 | 106.8° | 107.0° |
C5 | C4 | H4 | 124.7° | 125.6° |
C4 | C5 | H5 | 126.6° | 126.5° |
C6 | C5 | H5 | 126.6° | 126.5° |
C5 | C6 | H6 | 126.8° | 126.6° |
HN | N | HNA | 120.0° | 120.1° |
HN4 | N4 | HN4A | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | O | N1 | 177.2° | 179.8° |
N | C | N1 | C2 | 178.2° | 180.0° |
N | C | N1 | N2 | 0.3° | 0.4° |
C | N | HN | HNA | 180.0° | 179.9° |
O | C | N1 | C2 | 4.3° | 0.2° |
O | C | N1 | N2 | 177.8° | 179.8° |
O | C | N | HN | 0.0° | 0.0° |
O | C | N | HNA | 180.0° | 180.0° |
C | N1 | N2 | C1 | 178.8° | 180.0° |
C | N1 | C2 | N2 | 178.1° | 179.7° |
C | N1 | C2 | N3 | 179.9° | 180.0° |
C | N1 | C2 | N4 | 0.7° | 0.1° |
N1 | C | N | HN | 177.3° | 179.8° |
N1 | C | N | HNA | 2.7° | 0.2° |
N2 | C1 | C3 | N3 | 178.1° | 179.8° |
C1 | N2 | N1 | C2 | 0.6° | 0.3° |
N2 | C1 | C3 | O1 | 179.8° | 0.1° |
N2 | C1 | N3 | C2 | 1.9° | 0.0° |
N2 | C1 | C3 | C6 | 1.3° | 180.0° |
C3 | C1 | N2 | N1 | 179.0° | 180.0° |
C1 | C3 | O1 | C6 | 178.8° | 179.9° |
C1 | C3 | O1 | C4 | 179.3° | 179.9° |
C3 | C1 | N3 | C2 | 180.0° | 179.8° |
C1 | C3 | C6 | C5 | 179.9° | 179.9° |
C1 | C3 | C6 | H6 | 0.1° | 0.1° |
C1 | N3 | C2 | N1 | 2.1° | 0.3° |
N3 | C1 | N2 | N1 | 0.8° | 0.2° |
N3 | C1 | C3 | O1 | 1.7° | 179.7° |
C1 | N3 | C2 | N4 | 178.5° | 179.7° |
N3 | C1 | C3 | C6 | 176.8° | 0.2° |
N1 | C2 | N3 | N4 | 179.4° | 179.9° |
N1 | C2 | N4 | HN4 | 179.3° | 0.1° |
N1 | C2 | N4 | HN4A | 59.3° | 180.0° |
N2 | N1 | C2 | N3 | 1.8° | 0.4° |
N2 | N1 | C2 | N4 | 178.8° | 179.5° |
C3 | O1 | C4 | C5 | 1.0° | 0.0° |
O1 | C3 | C6 | C5 | 1.6° | 0.0° |
C3 | O1 | C4 | H4 | 179.0° | 180.0° |
O1 | C3 | C6 | H6 | 178.4° | 180.0° |
C4 | O1 | C3 | C6 | 0.4° | 0.0° |
O1 | C4 | C5 | H4 | 180.0° | 180.0° |
O1 | C4 | C5 | C6 | 1.9° | 0.0° |
O1 | C4 | C5 | H5 | 178.1° | 180.0° |
N3 | C2 | N4 | HN4 | 0.0° | 180.0° |
N3 | C2 | N4 | HN4A | 120.0° | 0.1° |
C2 | N4 | HN4 | HN4A | 120.0° | 179.9° |
C3 | C6 | C5 | C4 | 2.1° | 0.0° |
C3 | C6 | C5 | H6 | 180.0° | 179.9° |
C3 | C6 | C5 | H5 | 177.9° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 177.8° | 180.0° |
C6 | C5 | C4 | H4 | 178.1° | 180.0° |
H4 | C4 | C5 | H5 | 1.9° | 0.0° |
H5 | C5 | C6 | H6 | 2.1° | 0.0° |