98B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C | sing | 1.47Å | 1.45Å | |
C | C7 | sing | 1.53Å | 1.53Å | |
C | C1 | sing | 1.51Å | 1.50Å | |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
N | H1 | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C2 | H8 | sing | 1.08Å | 1.08Å | |
C3 | H9 | sing | 1.08Å | 1.08Å | |
C4 | H10 | sing | 1.08Å | 1.08Å | |
C5 | H11 | sing | 1.08Å | 1.08Å | |
C6 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C | C7 | 111.1° | 109.4° |
N | C | C1 | 111.8° | 109.4° |
C | N | H1 | 109.5° | 111.0° |
C | N | H2 | 109.5° | 111.0° |
N | C | H4 | 107.4° | 109.5° |
C7 | C | C1 | 112.9° | 109.5° |
C7 | C | H4 | 106.4° | 109.5° |
C | C7 | H5 | 109.5° | 109.5° |
C | C7 | H6 | 109.4° | 109.5° |
C | C7 | H7 | 109.5° | 109.5° |
C | C1 | C2 | 119.5° | 120.1° |
C | C1 | C6 | 121.5° | 120.0° |
C1 | C | H4 | 106.8° | 109.5° |
C1 | C2 | C3 | 119.7° | 120.0° |
C2 | C1 | C6 | 118.9° | 120.0° |
C1 | C2 | H8 | 120.2° | 119.9° |
C2 | C3 | C4 | 121.0° | 120.0° |
C3 | C2 | H8 | 120.1° | 120.0° |
C2 | C3 | H9 | 119.5° | 120.0° |
C1 | C6 | C5 | 121.3° | 120.0° |
C1 | C6 | H12 | 119.4° | 120.0° |
C3 | C4 | C5 | 119.2° | 120.0° |
C4 | C3 | H9 | 119.5° | 120.0° |
C3 | C4 | H10 | 120.4° | 120.0° |
C6 | C5 | C4 | 119.9° | 120.0° |
C6 | C5 | H11 | 120.0° | 120.0° |
C5 | C6 | H12 | 119.4° | 120.0° |
C5 | C4 | H10 | 120.4° | 120.0° |
C4 | C5 | H11 | 120.1° | 120.0° |
H1 | N | H2 | 109.4° | 111.0° |
H5 | C7 | H6 | 109.5° | 109.5° |
H5 | C7 | H7 | 109.4° | 109.5° |
H6 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | C7 | C1 | 126.6° | 120.0° |
N | C | C7 | H4 | 116.6° | 120.0° |
N | C | C1 | H4 | 117.2° | 120.0° |
N | C | C1 | C2 | 37.3° | 39.7° |
N | C | C1 | C6 | 145.6° | 140.0° |
C | N | H1 | H2 | 120.0° | 124.0° |
N | C | C7 | H5 | 180.0° | 60.0° |
N | C | C7 | H6 | 60.0° | 180.0° |
N | C | C7 | H7 | 60.0° | 60.0° |
C7 | C | C1 | H4 | 116.6° | 120.1° |
C7 | C | C1 | C2 | 163.4° | 80.2° |
C7 | C | C1 | C6 | 19.4° | 100.0° |
C7 | C | N | H1 | 180.0° | 176.0° |
C7 | C | N | H2 | 60.0° | 60.0° |
C | C7 | H5 | H6 | 120.0° | 120.0° |
C | C7 | H5 | H7 | 120.0° | 120.0° |
C | C7 | H6 | H7 | 120.0° | 120.0° |
C | C1 | C2 | C6 | 177.2° | 179.7° |
C | C1 | C2 | C3 | 178.1° | 180.0° |
C | C1 | C6 | C5 | 177.7° | 179.8° |
C1 | C | N | H1 | 52.9° | 64.0° |
C1 | C | N | H2 | 67.1° | 60.0° |
C1 | C | C7 | H5 | 53.4° | 60.0° |
C1 | C | C7 | H6 | 173.5° | 60.0° |
C1 | C | C7 | H7 | 66.5° | 180.0° |
C | C1 | C2 | H8 | 1.9° | 0.0° |
C | C1 | C6 | H12 | 2.3° | 0.0° |
C1 | C2 | C3 | H8 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.7° | 0.0° |
C2 | C1 | C6 | C5 | 0.5° | 0.5° |
C2 | C1 | C | H4 | 79.9° | 159.7° |
C1 | C2 | C3 | H9 | 179.3° | 179.9° |
C2 | C1 | C6 | H12 | 179.5° | 179.7° |
C3 | C2 | C1 | C6 | 0.9° | 0.3° |
C2 | C3 | C4 | H9 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.2° | 0.0° |
C2 | C3 | C4 | H10 | 179.8° | 179.9° |
C1 | C6 | C5 | H12 | 180.0° | 179.8° |
C1 | C6 | C5 | C4 | 0.0° | 0.4° |
C6 | C1 | C | H4 | 97.2° | 20.0° |
C6 | C1 | C2 | H8 | 179.2° | 179.7° |
C1 | C6 | C5 | H11 | 180.0° | 179.7° |
C3 | C4 | C5 | C6 | 0.1° | 0.2° |
C3 | C4 | C5 | H10 | 180.0° | 179.9° |
C4 | C3 | C2 | H8 | 179.3° | 179.9° |
C3 | C4 | C5 | H11 | 179.9° | 179.9° |
C6 | C5 | C4 | H11 | 180.0° | 179.9° |
C6 | C5 | C4 | H10 | 179.9° | 179.9° |
C5 | C4 | C3 | H9 | 179.8° | 180.0° |
C4 | C5 | C6 | H12 | 180.0° | 179.8° |
H1 | N | C | H4 | 64.0° | 56.0° |
H2 | N | C | H4 | 176.0° | 180.0° |
H4 | C | C7 | H5 | 63.4° | 180.0° |
H4 | C | C7 | H6 | 56.6° | 60.0° |
H4 | C | C7 | H7 | 176.6° | 60.0° |
H5 | C7 | H6 | H7 | 120.0° | 120.0° |
H8 | C2 | C3 | H9 | 0.7° | 0.1° |
H9 | C3 | C4 | H10 | 0.2° | 0.1° |
H10 | C4 | C5 | H11 | 0.2° | 0.0° |
H11 | C5 | C6 | H12 | 0.0° | 0.1° |