TNL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C7 | sing | 1.51Å | 1.50Å | |
C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
C7 | H7C1 | sing | 1.09Å | 1.12Å | |
C7 | H7C2 | sing | 1.09Å | 1.11Å | |
C7 | H7C3 | sing | 1.09Å | 1.11Å | |
C2 | N2 | sing | 1.35Å | 1.46Å | |
C2 | C3 | sing | 1.40Å | 1.36Å | Aromatic |
N2 | O21 | doub | 1.22Å | 1.25Å | |
N2 | O22 | sing | 1.22Å | 1.19Å | |
C3 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | N4 | sing | 1.35Å | 1.45Å | |
C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
N4 | O41 | doub | 1.22Å | 1.22Å | |
N4 | O42 | sing | 1.22Å | 1.21Å | |
C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | N6 | sing | 1.35Å | 1.48Å | |
N6 | O61 | doub | 1.22Å | 1.21Å | |
N6 | O62 | sing | 1.22Å | 1.22Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C7 | C1 | C2 | 119.8° | 120.0° |
C7 | C1 | C6 | 125.4° | 120.0° |
C1 | C7 | H7C1 | 119.8° | 109.5° |
C1 | C7 | H7C2 | 108.5° | 109.5° |
C1 | C7 | H7C3 | 108.5° | 109.5° |
C2 | C1 | C6 | 114.8° | 120.0° |
C1 | C2 | N2 | 118.7° | 120.0° |
C1 | C2 | C3 | 125.0° | 120.0° |
C1 | C6 | C5 | 123.2° | 120.0° |
C1 | C6 | N6 | 120.9° | 120.0° |
H7C1 | C7 | H7C2 | 108.5° | 109.5° |
H7C1 | C7 | H7C3 | 108.5° | 109.5° |
H7C2 | C7 | H7C3 | 101.5° | 109.4° |
N2 | C2 | C3 | 116.3° | 120.0° |
C2 | N2 | O21 | 119.9° | 120.0° |
C2 | N2 | O22 | 119.0° | 120.0° |
C2 | C3 | C4 | 115.2° | 120.0° |
C2 | C3 | H3 | 122.4° | 120.0° |
O21 | N2 | O22 | 121.1° | 120.0° |
C4 | C3 | H3 | 122.4° | 120.0° |
C3 | C4 | N4 | 116.1° | 120.0° |
C3 | C4 | C5 | 124.8° | 120.0° |
N4 | C4 | C5 | 119.1° | 120.0° |
C4 | N4 | O41 | 115.5° | 120.0° |
C4 | N4 | O42 | 118.9° | 120.0° |
C4 | C5 | C6 | 116.9° | 120.0° |
C4 | C5 | H5 | 121.5° | 120.0° |
O41 | N4 | O42 | 125.4° | 119.9° |
C6 | C5 | H5 | 121.5° | 120.0° |
C5 | C6 | N6 | 115.9° | 120.0° |
C6 | N6 | O61 | 118.0° | 120.0° |
C6 | N6 | O62 | 118.7° | 120.0° |
O61 | N6 | O62 | 123.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C7 | C1 | C2 | C6 | 178.8° | 179.8° |
C1 | C7 | H7C1 | H7C2 | 125.2° | 120.0° |
C1 | C7 | H7C1 | H7C3 | 125.2° | 120.0° |
C1 | C7 | H7C2 | H7C3 | 114.2° | 120.0° |
C7 | C1 | C2 | N2 | 3.1° | 0.0° |
C7 | C1 | C2 | C3 | 178.1° | 179.9° |
C7 | C1 | C6 | C5 | 179.8° | 179.8° |
C7 | C1 | C6 | N6 | 0.6° | 0.3° |
C2 | C1 | C7 | H7C1 | 180.0° | 89.7° |
C2 | C1 | C7 | H7C2 | 54.8° | 150.2° |
C2 | C1 | C7 | H7C3 | 54.7° | 30.3° |
C1 | C2 | N2 | C3 | 178.9° | 180.0° |
C1 | C2 | N2 | O21 | 125.3° | 149.0° |
C1 | C2 | N2 | O22 | 53.4° | 31.0° |
C1 | C2 | C3 | C4 | 2.1° | 0.0° |
C1 | C2 | C3 | H3 | 177.9° | 180.0° |
C2 | C1 | C6 | C5 | 1.6° | 0.5° |
C2 | C1 | C6 | N6 | 178.1° | 180.0° |
C6 | C1 | C7 | H7C1 | 1.4° | 90.5° |
C6 | C1 | C7 | H7C2 | 123.9° | 29.5° |
C6 | C1 | C7 | H7C3 | 126.7° | 149.5° |
C6 | C1 | C2 | N2 | 178.1° | 179.8° |
C6 | C1 | C2 | C3 | 0.6° | 0.2° |
C1 | C6 | C5 | C4 | 2.0° | 0.5° |
C1 | C6 | C5 | N6 | 179.7° | 179.5° |
C1 | C6 | C5 | H5 | 177.9° | 179.7° |
C1 | C6 | N6 | O61 | 132.1° | 149.0° |
C1 | C6 | N6 | O62 | 47.3° | 30.9° |
H7C1 | C7 | H7C2 | H7C3 | 114.2° | 119.9° |
C2 | N2 | O21 | O22 | 178.6° | 179.9° |
N2 | C2 | C3 | C4 | 176.7° | 180.0° |
N2 | C2 | C3 | H3 | 3.4° | 0.0° |
C3 | C2 | N2 | O21 | 55.9° | 31.0° |
C3 | C2 | N2 | O22 | 125.5° | 149.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | N4 | 178.2° | 179.9° |
C2 | C3 | C4 | C5 | 1.6° | 0.0° |
C3 | C4 | N4 | C5 | 179.8° | 179.9° |
C3 | C4 | N4 | O41 | 159.3° | 180.0° |
C3 | C4 | N4 | O42 | 23.6° | 0.0° |
C3 | C4 | C5 | C6 | 0.3° | 0.3° |
C3 | C4 | C5 | H5 | 179.6° | 180.0° |
H3 | C3 | C4 | N4 | 1.8° | 0.0° |
H3 | C3 | C4 | C5 | 178.4° | 179.9° |
C4 | N4 | O41 | O42 | 176.9° | 180.0° |
N4 | C4 | C5 | C6 | 179.9° | 179.8° |
N4 | C4 | C5 | H5 | 0.2° | 0.0° |
C5 | C4 | N4 | O41 | 20.5° | 0.0° |
C5 | C4 | N4 | O42 | 156.5° | 179.9° |
C4 | C5 | C6 | H5 | 180.0° | 179.8° |
C4 | C5 | C6 | N6 | 177.6° | 180.0° |
C5 | C6 | N6 | O61 | 47.6° | 31.5° |
C5 | C6 | N6 | O62 | 133.0° | 148.6° |
H5 | C5 | C6 | N6 | 2.4° | 0.2° |
C6 | N6 | O61 | O62 | 179.4° | 179.9° |