QRM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N10 | C6 | sing | 1.40Å | 1.49Å | |
C5 | C6 | doub | 1.34Å | 1.40Å | |
C5 | C4 | sing | 1.51Å | 1.40Å | |
C6 | C7 | sing | 1.47Å | 1.39Å | |
C4 | C3 | sing | 1.53Å | 1.39Å | |
C7 | C2 | doub | 1.35Å | 1.39Å | |
C3 | C2 | sing | 1.51Å | 1.39Å | |
C2 | C1 | sing | 1.46Å | 1.51Å | |
C1 | O9 | doub | 1.22Å | 1.26Å | |
C1 | O1 | sing | 1.35Å | 1.26Å | |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
N10 | H4 | sing | 0.97Å | 1.00Å | |
N10 | H5 | sing | 0.97Å | 1.00Å | |
O1 | H6 | sing | 0.97Å | 0.95Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N10 | C6 | C5 | 120.3° | 120.1° |
N10 | C6 | C7 | 119.0° | 120.1° |
C6 | N10 | H4 | 109.5° | 120.0° |
C6 | N10 | H5 | 109.5° | 120.0° |
C6 | C5 | C4 | 119.0° | 120.4° |
C5 | C6 | C7 | 120.6° | 119.8° |
C6 | C5 | H9 | 120.5° | 119.8° |
C5 | C4 | C3 | 120.1° | 110.2° |
C5 | C4 | H2 | 106.7° | 109.4° |
C5 | C4 | H8 | 106.7° | 109.2° |
C4 | C5 | H9 | 120.5° | 119.8° |
C6 | C7 | C2 | 120.3° | 119.7° |
C6 | C7 | H3 | 119.8° | 120.2° |
C4 | C3 | C2 | 120.6° | 110.0° |
C4 | C3 | H1 | 106.6° | 109.3° |
C3 | C4 | H2 | 106.8° | 109.3° |
C4 | C3 | H7 | 106.6° | 109.3° |
C3 | C4 | H8 | 106.8° | 109.3° |
C7 | C2 | C3 | 119.4° | 120.1° |
C7 | C2 | C1 | 119.9° | 120.0° |
C2 | C7 | H3 | 119.9° | 120.2° |
C3 | C2 | C1 | 120.7° | 119.9° |
C2 | C3 | H1 | 106.6° | 109.4° |
C2 | C3 | H7 | 106.6° | 109.4° |
C2 | C1 | O9 | 118.3° | 120.0° |
C2 | C1 | O1 | 118.8° | 120.0° |
O9 | C1 | O1 | 122.8° | 120.0° |
C1 | O1 | H6 | 109.5° | 114.0° |
H1 | C3 | H7 | 109.5° | 109.4° |
H2 | C4 | H8 | 109.5° | 109.3° |
H4 | N10 | H5 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N10 | C6 | C5 | C7 | 180.0° | 179.7° |
N10 | C6 | C5 | C4 | 179.8° | 178.7° |
N10 | C6 | C7 | C2 | 179.9° | 162.7° |
N10 | C6 | C7 | H3 | 0.1° | 16.7° |
C6 | N10 | H4 | H5 | 120.0° | 180.0° |
N10 | C6 | C5 | H9 | 0.2° | 1.6° |
C6 | C5 | C4 | H9 | 180.0° | 179.7° |
C6 | C5 | C4 | C3 | 0.2° | 34.9° |
C5 | C6 | C7 | C2 | 0.1° | 17.6° |
C6 | C5 | C4 | H2 | 121.3° | 155.1° |
C5 | C6 | C7 | H3 | 179.8° | 163.0° |
C5 | C6 | N10 | H4 | 180.0° | 0.0° |
C5 | C6 | N10 | H5 | 60.0° | 180.0° |
C6 | C5 | C4 | H8 | 121.7° | 85.2° |
C4 | C5 | C6 | C7 | 0.2° | 1.0° |
C5 | C4 | C3 | H2 | 121.5° | 120.3° |
C5 | C4 | C3 | H8 | 121.5° | 120.1° |
C5 | C4 | C3 | C2 | 0.1° | 49.5° |
C5 | C4 | C3 | H1 | 121.4° | 70.6° |
C5 | C4 | H2 | H8 | 115.2° | 119.6° |
C5 | C4 | C3 | H7 | 121.7° | 169.6° |
C6 | C7 | C2 | H3 | 180.0° | 179.4° |
C6 | C7 | C2 | C3 | 0.5° | 1.5° |
C6 | C7 | C2 | C1 | 179.7° | 178.2° |
C7 | C6 | N10 | H4 | 0.0° | 179.7° |
C7 | C6 | N10 | H5 | 120.0° | 0.3° |
C7 | C6 | C5 | H9 | 179.9° | 178.7° |
C4 | C3 | C2 | C7 | 0.5° | 35.2° |
C4 | C3 | C2 | H1 | 121.5° | 120.1° |
C4 | C3 | C2 | H7 | 121.6° | 120.1° |
C4 | C3 | C2 | C1 | 179.7° | 144.5° |
C4 | C3 | H1 | H7 | 115.0° | 119.7° |
C3 | C4 | H2 | H8 | 115.2° | 119.6° |
C3 | C4 | C5 | H9 | 179.9° | 144.8° |
C7 | C2 | C3 | C1 | 179.8° | 179.7° |
C7 | C2 | C1 | O9 | 12.6° | 0.3° |
C7 | C2 | C1 | O1 | 168.3° | 180.0° |
C7 | C2 | C3 | H1 | 121.1° | 84.9° |
C7 | C2 | C3 | H7 | 122.0° | 155.3° |
C3 | C2 | C1 | O9 | 167.6° | 180.0° |
C3 | C2 | C1 | O1 | 11.5° | 0.3° |
C2 | C3 | H1 | H7 | 115.0° | 119.8° |
C2 | C3 | C4 | H2 | 121.6° | 169.8° |
C3 | C2 | C7 | H3 | 179.5° | 177.9° |
C2 | C3 | C4 | H8 | 121.3° | 70.6° |
C2 | C1 | O9 | O1 | 179.1° | 179.6° |
C1 | C2 | C3 | H1 | 58.7° | 95.4° |
C1 | C2 | C7 | H3 | 0.3° | 2.4° |
C2 | C1 | O1 | H6 | 179.1° | 179.7° |
C1 | C2 | C3 | H7 | 58.2° | 24.4° |
O9 | C1 | O1 | H6 | 0.0° | 0.1° |
H1 | C3 | C4 | H2 | 0.1° | 49.6° |
H1 | C3 | C4 | H8 | 117.1° | 169.3° |
H2 | C4 | C3 | H7 | 116.8° | 70.1° |
H2 | C4 | C5 | H9 | 58.7° | 24.6° |
H7 | C3 | C4 | H8 | 0.2° | 49.5° |
H8 | C4 | C5 | H9 | 58.4° | 95.0° |