V5K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
C7 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
N1 | N2 | sing | 1.28Å | 1.36Å | Aromatic |
C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
N2 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
C5 | C4 | sing | 1.48Å | 1.47Å | |
C4 | O1 | sing | 1.35Å | 1.35Å | |
C4 | O2 | doub | 1.21Å | 1.21Å | |
O1 | C2 | sing | 1.45Å | 1.48Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C7 | C6 | 107.5° | 107.2° |
C7 | N1 | N2 | 111.4° | 110.2° |
C7 | N1 | H1 | 124.4° | 124.8° |
N1 | C7 | H10 | 126.3° | 126.4° |
C7 | C6 | C5 | 105.7° | 105.5° |
C7 | C6 | H3 | 127.2° | 127.3° |
C6 | C7 | H10 | 126.3° | 126.4° |
N1 | N2 | C5 | 105.3° | 110.1° |
N2 | N1 | H1 | 124.3° | 124.9° |
C6 | C5 | N2 | 109.7° | 107.0° |
C6 | C5 | C4 | 129.3° | 126.5° |
C5 | C6 | H3 | 127.1° | 127.2° |
N2 | C5 | C4 | 121.0° | 126.5° |
C5 | C4 | O1 | 111.2° | 120.0° |
C5 | C4 | O2 | 123.5° | 120.0° |
O1 | C4 | O2 | 125.2° | 120.0° |
C4 | O1 | C2 | 120.4° | 117.0° |
O1 | C2 | C1 | 106.1° | 109.5° |
O1 | C2 | C3 | 108.8° | 109.5° |
O1 | C2 | H2 | 109.9° | 109.5° |
C1 | C2 | C3 | 113.5° | 109.5° |
C1 | C2 | H2 | 109.3° | 109.5° |
C2 | C1 | H4 | 109.5° | 109.4° |
C2 | C1 | H5 | 109.5° | 109.5° |
C2 | C1 | H6 | 109.5° | 109.5° |
C3 | C2 | H2 | 109.2° | 109.5° |
C2 | C3 | H7 | 109.5° | 109.5° |
C2 | C3 | H8 | 109.4° | 109.5° |
C2 | C3 | H9 | 109.4° | 109.5° |
H4 | C1 | H5 | 109.4° | 109.4° |
H4 | C1 | H6 | 109.5° | 109.5° |
H5 | C1 | H6 | 109.5° | 109.5° |
H7 | C3 | H8 | 109.4° | 109.4° |
H7 | C3 | H9 | 109.5° | 109.5° |
H8 | C3 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C7 | C6 | H10 | 180.0° | 179.9° |
C7 | N1 | N2 | H1 | 180.0° | 179.7° |
N1 | C7 | C6 | C5 | 4.6° | 0.2° |
C7 | N1 | N2 | C5 | 6.6° | 0.2° |
N1 | C7 | C6 | H3 | 175.4° | 179.8° |
C6 | C7 | N1 | N2 | 7.1° | 0.0° |
C7 | C6 | C5 | H3 | 180.0° | 179.9° |
C7 | C6 | C5 | N2 | 0.7° | 0.4° |
C7 | C6 | C5 | C4 | 178.4° | 180.0° |
C6 | C7 | N1 | H1 | 172.9° | 179.7° |
N1 | N2 | C5 | C6 | 3.4° | 0.4° |
N1 | N2 | C5 | C4 | 174.5° | 180.0° |
N2 | N1 | C7 | H10 | 172.8° | 179.9° |
C6 | C5 | N2 | C4 | 178.0° | 179.7° |
C6 | C5 | C4 | O1 | 169.2° | 180.0° |
C6 | C5 | C4 | O2 | 6.8° | 0.0° |
C5 | C6 | C7 | H10 | 175.3° | 179.7° |
N2 | C5 | C4 | O1 | 8.3° | 0.4° |
N2 | C5 | C4 | O2 | 175.6° | 179.6° |
C5 | N2 | N1 | H1 | 173.4° | 180.0° |
N2 | C5 | C6 | H3 | 179.3° | 179.7° |
C5 | C4 | O1 | O2 | 176.0° | 180.0° |
C5 | C4 | O1 | C2 | 173.5° | 180.0° |
C4 | C5 | C6 | H3 | 1.6° | 0.0° |
C4 | O1 | C2 | C1 | 172.4° | 90.0° |
C4 | O1 | C2 | C3 | 65.1° | 150.0° |
C4 | O1 | C2 | H2 | 54.4° | 30.0° |
O2 | C4 | O1 | C2 | 2.5° | 0.0° |
O1 | C2 | C1 | C3 | 119.5° | 120.0° |
O1 | C2 | C1 | H2 | 118.4° | 120.0° |
O1 | C2 | C3 | H2 | 119.9° | 120.0° |
O1 | C2 | C1 | H4 | 180.0° | 180.0° |
O1 | C2 | C1 | H5 | 60.0° | 60.0° |
O1 | C2 | C1 | H6 | 60.0° | 60.0° |
O1 | C2 | C3 | H7 | 180.0° | 60.0° |
O1 | C2 | C3 | H8 | 60.0° | 60.0° |
O1 | C2 | C3 | H9 | 60.0° | 180.0° |
C1 | C2 | C3 | H2 | 122.2° | 120.0° |
C2 | C1 | H4 | H5 | 120.0° | 120.0° |
C2 | C1 | H4 | H6 | 120.0° | 120.0° |
C2 | C1 | H5 | H6 | 120.0° | 120.0° |
C1 | C2 | C3 | H7 | 62.1° | 60.0° |
C1 | C2 | C3 | H8 | 177.9° | 180.0° |
C1 | C2 | C3 | H9 | 57.9° | 60.0° |
C3 | C2 | C1 | H4 | 60.5° | 60.0° |
C3 | C2 | C1 | H5 | 59.5° | 179.9° |
C3 | C2 | C1 | H6 | 179.5° | 60.0° |
C2 | C3 | H7 | H8 | 120.0° | 120.0° |
C2 | C3 | H7 | H9 | 120.0° | 120.1° |
C2 | C3 | H8 | H9 | 120.0° | 120.1° |
H1 | N1 | C7 | H10 | 7.2° | 0.3° |
H2 | C2 | C1 | H4 | 61.6° | 60.0° |
H2 | C2 | C1 | H5 | 178.4° | 59.9° |
H2 | C2 | C1 | H6 | 58.4° | 180.0° |
H2 | C2 | C3 | H7 | 60.1° | 180.0° |
H2 | C2 | C3 | H8 | 59.9° | 60.0° |
H2 | C2 | C3 | H9 | 179.9° | 60.0° |
H3 | C6 | C7 | H10 | 4.7° | 0.2° |
H4 | C1 | H5 | H6 | 120.0° | 120.0° |
H7 | C3 | H8 | H9 | 120.0° | 119.9° |