QZ2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N1 | sing | 1.46Å | 1.45Å | |
C2 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
N1 | N2 | sing | 1.40Å | 1.34Å | Aromatic |
N4 | N3 | sing | 1.28Å | 1.35Å | Aromatic |
N4 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
C3 | C5 | sing | 1.49Å | 1.45Å | |
C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
N3 | C7 | sing | 1.37Å | 1.35Å | Aromatic |
N2 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
C5 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.47Å | 1.45Å | |
O1 | C8 | doub | 1.22Å | 1.23Å | |
C8 | O2 | sing | 1.35Å | 1.22Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.08Å | 1.08Å | |
O2 | H5 | sing | 0.97Å | 0.95Å | |
N3 | H6 | sing | 0.97Å | 1.00Å | |
C4 | H7 | sing | 1.08Å | 1.08Å | |
C6 | H8 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N1 | C2 | 127.7° | 125.9° |
C1 | N1 | N2 | 120.7° | 125.9° |
N1 | C1 | H1 | 109.5° | 109.5° |
N1 | C1 | H2 | 109.5° | 109.4° |
N1 | C1 | H3 | 109.5° | 109.5° |
N1 | C2 | C3 | 107.2° | 107.6° |
C2 | N1 | N2 | 111.5° | 108.2° |
N1 | C2 | H4 | 126.4° | 126.2° |
C2 | C3 | C5 | 127.3° | 126.2° |
C2 | C3 | C4 | 105.4° | 107.6° |
C3 | C2 | H4 | 126.4° | 126.2° |
N1 | N2 | C4 | 106.0° | 108.5° |
N3 | N4 | C5 | 111.3° | 110.8° |
N4 | N3 | C7 | 106.1° | 109.8° |
N4 | N3 | H6 | 127.0° | 125.1° |
N4 | C5 | C3 | 121.4° | 126.2° |
N4 | C5 | C6 | 106.8° | 107.6° |
C5 | C3 | C4 | 127.2° | 126.2° |
C3 | C5 | C6 | 131.8° | 126.2° |
C3 | C4 | N2 | 109.9° | 108.1° |
C3 | C4 | H7 | 125.0° | 125.9° |
N3 | C7 | C6 | 110.4° | 106.4° |
N3 | C7 | C8 | 119.7° | 126.8° |
C7 | N3 | H6 | 127.0° | 125.1° |
N2 | C4 | H7 | 125.0° | 126.0° |
C5 | C6 | C7 | 105.5° | 105.3° |
C5 | C6 | H8 | 127.2° | 127.3° |
C6 | C7 | C8 | 130.0° | 126.8° |
C7 | C6 | H8 | 127.3° | 127.4° |
C7 | C8 | O1 | 117.5° | 120.0° |
C7 | C8 | O2 | 116.9° | 120.0° |
O1 | C8 | O2 | 125.6° | 120.0° |
C8 | O2 | H5 | 109.5° | 117.0° |
H1 | C1 | H2 | 109.4° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | N1 | C2 | N2 | 178.2° | 179.7° |
C1 | N1 | C2 | C3 | 180.0° | 180.0° |
C1 | N1 | N2 | C4 | 180.0° | 179.9° |
N1 | C1 | H1 | H2 | 120.0° | 119.9° |
N1 | C1 | H1 | H3 | 120.0° | 120.0° |
N1 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | N1 | C2 | H4 | 0.1° | 0.1° |
N1 | C2 | C3 | H4 | 180.0° | 179.9° |
N1 | C2 | C3 | C5 | 176.7° | 180.0° |
N1 | C2 | C3 | C4 | 1.1° | 0.2° |
C2 | N1 | N2 | C4 | 1.7° | 0.2° |
C2 | N1 | C1 | H1 | 178.1° | 89.7° |
C2 | N1 | C1 | H2 | 62.0° | 30.3° |
C2 | N1 | C1 | H3 | 58.0° | 150.3° |
C3 | C2 | N1 | N2 | 1.8° | 0.3° |
C2 | C3 | C5 | N4 | 8.9° | 0.1° |
C2 | C3 | C5 | C4 | 177.3° | 179.7° |
C2 | C3 | C4 | N2 | 0.1° | 0.1° |
C2 | C3 | C5 | C6 | 168.2° | 180.0° |
C2 | C3 | C4 | H7 | 179.9° | 179.9° |
N1 | N2 | C4 | C3 | 0.9° | 0.1° |
N2 | N1 | C1 | H1 | 0.0° | 90.0° |
N2 | N1 | C1 | H2 | 120.0° | 150.0° |
N2 | N1 | C1 | H3 | 120.0° | 30.0° |
N2 | N1 | C2 | H4 | 178.3° | 179.8° |
N1 | N2 | C4 | H7 | 179.1° | 180.0° |
N3 | N4 | C5 | C3 | 178.4° | 180.0° |
N4 | N3 | C7 | H6 | 180.0° | 179.6° |
N3 | N4 | C5 | C6 | 0.6° | 0.1° |
N4 | N3 | C7 | C6 | 0.0° | 0.0° |
N4 | N3 | C7 | C8 | 179.6° | 179.7° |
N4 | C5 | C3 | C6 | 177.1° | 179.9° |
N4 | C5 | C3 | C4 | 173.8° | 179.8° |
C5 | N4 | N3 | C7 | 0.4° | 0.1° |
N4 | C5 | C6 | C7 | 0.6° | 0.0° |
C5 | N4 | N3 | H6 | 179.6° | 179.7° |
N4 | C5 | C6 | H8 | 179.5° | 180.0° |
C5 | C3 | C4 | N2 | 177.7° | 179.9° |
C3 | C5 | C6 | C7 | 178.0° | 180.0° |
C5 | C3 | C2 | H4 | 3.3° | 0.1° |
C5 | C3 | C4 | H7 | 2.3° | 0.1° |
C3 | C5 | C6 | H8 | 2.0° | 0.0° |
C3 | C4 | N2 | H7 | 180.0° | 179.9° |
C4 | C3 | C5 | C6 | 9.1° | 0.3° |
C4 | C3 | C2 | H4 | 178.9° | 179.9° |
N3 | C7 | C6 | C5 | 0.3° | 0.0° |
N3 | C7 | C6 | C8 | 179.5° | 179.8° |
N3 | C7 | C8 | O1 | 12.3° | 180.0° |
N3 | C7 | C8 | O2 | 166.4° | 0.0° |
N3 | C7 | C6 | H8 | 179.7° | 180.0° |
C5 | C6 | C7 | H8 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 179.2° | 179.8° |
C6 | C7 | C8 | O1 | 167.2° | 0.3° |
C6 | C7 | C8 | O2 | 14.2° | 179.7° |
C6 | C7 | N3 | H6 | 180.0° | 179.7° |
C7 | C8 | O1 | O2 | 178.5° | 180.0° |
C7 | C8 | O2 | H5 | 178.5° | 180.0° |
C8 | C7 | N3 | H6 | 0.4° | 0.1° |
C8 | C7 | C6 | H8 | 0.8° | 0.3° |
O1 | C8 | O2 | H5 | 0.0° | 0.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |