Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | N8 | sing | 1.47Å | 1.31Å | |
C7 | C6 | sing | 1.51Å | 1.55Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
N8 | C9 | sing | 1.38Å | 1.31Å | |
N8 | HN8 | sing | 0.97Å | 1.02Å | |
C9 | N1 | sing | 1.33Å | 1.30Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.49Å | Aromatic |
N1 | C2 | doub | 1.32Å | 1.26Å | Aromatic |
C2 | N2 | sing | 1.37Å | 1.25Å | |
C2 | N3 | sing | 1.36Å | 1.46Å | Aromatic |
N2 | HN21 | sing | 0.97Å | 1.02Å | |
N2 | HN22 | sing | 0.97Å | 1.02Å | |
C10 | C4 | sing | 1.41Å | 1.35Å | Aromatic |
C10 | N5 | sing | 1.36Å | 1.35Å | |
C4 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
C4 | O4 | doub | 1.22Å | 1.28Å | |
N3 | HN3 | sing | 0.97Å | 1.02Å | |
N5 | C6 | doub | 1.29Å | 1.29Å | |
C6 | C6A | sing | 1.51Å | 1.50Å | |
C6A | O6A | sing | 1.43Å | 1.37Å | |
C6A | H6A1 | sing | 1.09Å | 1.11Å | |
C6A | H6A2 | sing | 1.09Å | 1.12Å | |
O6A | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N8 | C7 | C6 | 110.1° | 109.1° |
N8 | C7 | H71 | 112.0° | 109.5° |
N8 | C7 | H72 | 112.0° | 109.6° |
C7 | N8 | C9 | 132.5° | 117.4° |
C7 | N8 | HN8 | 104.3° | 121.3° |
C6 | C7 | H71 | 112.0° | 109.5° |
C6 | C7 | H72 | 111.9° | 109.5° |
C7 | C6 | N5 | 121.9° | 121.5° |
C7 | C6 | C6A | 117.2° | 119.3° |
H71 | C7 | H72 | 98.4° | 109.6° |
C9 | N8 | HN8 | 104.3° | 121.3° |
N8 | C9 | N1 | 128.0° | 121.7° |
N8 | C9 | C10 | 113.8° | 118.2° |
N1 | C9 | C10 | 118.1° | 120.0° |
C9 | N1 | C2 | 127.8° | 120.9° |
C9 | C10 | C4 | 116.8° | 118.4° |
C9 | C10 | N5 | 119.7° | 120.1° |
N1 | C2 | N2 | 130.7° | 119.1° |
N1 | C2 | N3 | 114.4° | 121.8° |
N2 | C2 | N3 | 114.9° | 119.1° |
C2 | N2 | HN21 | 130.7° | 120.0° |
C2 | N2 | HN22 | 104.8° | 120.0° |
C2 | N3 | C4 | 123.6° | 120.5° |
C2 | N3 | HN3 | 123.2° | 119.8° |
HN21 | N2 | HN22 | 104.9° | 120.0° |
C4 | C10 | N5 | 123.5° | 121.4° |
C10 | C4 | N3 | 119.3° | 118.3° |
C10 | C4 | O4 | 124.8° | 120.8° |
C10 | N5 | C6 | 121.8° | 121.8° |
N3 | C4 | O4 | 115.9° | 120.9° |
C4 | N3 | HN3 | 113.2° | 119.8° |
N5 | C6 | C6A | 120.9° | 119.3° |
C6 | C6A | O6A | 116.3° | 109.5° |
C6 | C6A | H6A1 | 109.8° | 109.5° |
C6 | C6A | H6A2 | 109.7° | 109.4° |
O6A | C6A | H6A1 | 109.7° | 109.5° |
O6A | C6A | H6A2 | 109.7° | 109.5° |
C6A | O6A | HO6 | 116.2° | 106.8° |
H6A1 | C6A | H6A2 | 100.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N8 | C7 | C6 | H71 | 125.3° | 119.8° |
N8 | C7 | C6 | H72 | 125.2° | 120.0° |
N8 | C7 | H71 | H72 | 117.9° | 120.2° |
C7 | N8 | C9 | HN8 | 125.3° | 179.9° |
C7 | N8 | C9 | N1 | 180.0° | 151.5° |
C7 | N8 | C9 | C10 | 0.0° | 28.9° |
N8 | C7 | C6 | N5 | 0.1° | 26.9° |
N8 | C7 | C6 | C6A | 180.0° | 153.1° |
C6 | C7 | H71 | H72 | 117.9° | 120.2° |
C6 | C7 | N8 | C9 | 0.0° | 39.6° |
C6 | C7 | N8 | HN8 | 125.3° | 140.3° |
C7 | C6 | N5 | C10 | 0.1° | 1.8° |
C7 | C6 | N5 | C6A | 179.9° | 180.0° |
C7 | C6 | C6A | O6A | 177.6° | 180.0° |
C7 | C6 | C6A | H6A1 | 52.3° | 59.9° |
C7 | C6 | C6A | H6A2 | 57.1° | 60.0° |
H71 | C7 | N8 | C9 | 125.3° | 80.2° |
H71 | C7 | N8 | HN8 | 0.0° | 99.8° |
H71 | C7 | C6 | N5 | 125.3° | 92.9° |
H71 | C7 | C6 | C6A | 54.7° | 87.1° |
H72 | C7 | N8 | C9 | 125.2° | 159.6° |
H72 | C7 | N8 | HN8 | 109.5° | 20.4° |
H72 | C7 | C6 | N5 | 125.2° | 146.9° |
H72 | C7 | C6 | C6A | 54.8° | 33.1° |
N8 | C9 | N1 | C10 | 180.0° | 179.5° |
N8 | C9 | N1 | C2 | 180.0° | 179.1° |
N8 | C9 | C10 | C4 | 180.0° | 178.8° |
N8 | C9 | C10 | N5 | 0.0° | 1.3° |
HN8 | N8 | C9 | N1 | 54.7° | 28.5° |
HN8 | N8 | C9 | C10 | 125.3° | 151.0° |
C9 | N1 | C2 | N2 | 180.0° | 179.9° |
C9 | N1 | C2 | N3 | 0.1° | 0.2° |
N1 | C9 | C10 | C4 | 0.0° | 0.8° |
N1 | C9 | C10 | N5 | 180.0° | 179.2° |
C10 | C9 | N1 | C2 | 0.1° | 0.5° |
C9 | C10 | C4 | N5 | 180.0° | 180.0° |
C9 | C10 | C4 | N3 | 0.0° | 0.8° |
C9 | C10 | C4 | O4 | 179.9° | 179.6° |
C9 | C10 | N5 | C6 | 0.0° | 12.8° |
N1 | C2 | N2 | N3 | 179.9° | 179.9° |
N1 | C2 | N2 | HN21 | 180.0° | 0.2° |
N1 | C2 | N2 | HN22 | 54.7° | 179.7° |
N1 | C2 | N3 | C4 | 0.0° | 0.2° |
N1 | C2 | N3 | HN3 | 179.9° | 179.7° |
C2 | N2 | HN21 | HN22 | 125.3° | 179.9° |
N2 | C2 | N3 | C4 | 180.0° | 179.9° |
N2 | C2 | N3 | HN3 | 0.0° | 0.4° |
N3 | C2 | N2 | HN21 | 0.1° | 179.7° |
N3 | C2 | N2 | HN22 | 125.4° | 0.4° |
C2 | N3 | C4 | C10 | 0.0° | 0.5° |
C2 | N3 | C4 | HN3 | 179.9° | 179.5° |
C2 | N3 | C4 | O4 | 179.9° | 179.8° |
C10 | C4 | N3 | O4 | 180.0° | 179.7° |
C10 | C4 | N3 | HN3 | 179.9° | 180.0° |
C4 | C10 | N5 | C6 | 180.0° | 167.1° |
N5 | C10 | C4 | N3 | 180.0° | 179.2° |
N5 | C10 | C4 | O4 | 0.0° | 0.5° |
C10 | N5 | C6 | C6A | 180.0° | 178.2° |
O4 | C4 | N3 | HN3 | 0.1° | 0.4° |
N5 | C6 | C6A | O6A | 2.4° | 0.0° |
N5 | C6 | C6A | H6A1 | 127.7° | 120.1° |
N5 | C6 | C6A | H6A2 | 122.8° | 120.0° |
C6 | C6A | O6A | H6A1 | 125.3° | 120.0° |
C6 | C6A | O6A | H6A2 | 125.2° | 120.0° |
C6 | C6A | H6A1 | H6A2 | 115.5° | 119.9° |
C6 | C6A | O6A | HO6 | 179.9° | 180.0° |
O6A | C6A | H6A1 | H6A2 | 115.5° | 120.0° |
H6A1 | C6A | O6A | HO6 | 54.8° | 60.0° |
H6A2 | C6A | O6A | HO6 | 54.7° | 60.0° |