275
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | N8 | sing | 1.32Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | N6 | sing | 1.40Å | 1.34Å | |
C5 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | N8 | doub | 1.32Å | 1.40Å | Aromatic |
N8 | C9 | sing | 1.47Å | 1.49Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
N6 | H61 | sing | 0.97Å | 1.00Å | |
N6 | H62 | sing | 0.97Å | 1.00Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C9 | H93 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 121.0° | 119.5° |
C1 | C2 | N8 | 119.8° | 119.6° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.5° | 109.4° |
C2 | C1 | H13 | 109.5° | 109.5° |
C3 | C2 | N8 | 119.2° | 120.9° |
C2 | C3 | C4 | 120.9° | 119.2° |
C2 | C3 | H3 | 119.5° | 120.4° |
C2 | N8 | C7 | 119.9° | 121.8° |
C2 | N8 | C9 | 120.7° | 119.1° |
C3 | C4 | C5 | 120.1° | 118.4° |
C4 | C3 | H3 | 119.5° | 120.3° |
C3 | C4 | H4 | 120.0° | 120.8° |
C4 | C5 | N6 | 120.0° | 120.5° |
C4 | C5 | C7 | 119.3° | 119.0° |
C5 | C4 | H4 | 119.9° | 120.8° |
N6 | C5 | C7 | 120.7° | 120.5° |
C5 | N6 | H61 | 109.5° | 120.0° |
C5 | N6 | H62 | 109.4° | 120.0° |
C5 | C7 | N8 | 120.6° | 120.6° |
C5 | C7 | H7 | 119.7° | 119.6° |
C7 | N8 | C9 | 119.4° | 119.1° |
N8 | C7 | H7 | 119.7° | 119.7° |
N8 | C9 | H91 | 109.5° | 109.5° |
N8 | C9 | H92 | 109.5° | 109.4° |
N8 | C9 | H93 | 109.5° | 109.4° |
H11 | C1 | H12 | 109.4° | 109.5° |
H11 | C1 | H13 | 109.5° | 109.5° |
H12 | C1 | H13 | 109.5° | 109.5° |
H61 | N6 | H62 | 109.4° | 120.0° |
H91 | C9 | H92 | 109.5° | 109.5° |
H91 | C9 | H93 | 109.5° | 109.5° |
H92 | C9 | H93 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | N8 | 179.2° | 179.7° |
C1 | C2 | C3 | C4 | 179.7° | 180.0° |
C1 | C2 | N8 | C7 | 179.6° | 179.7° |
C1 | C2 | N8 | C9 | 0.3° | 0.1° |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
C2 | C1 | H11 | H13 | 120.0° | 120.0° |
C2 | C1 | H12 | H13 | 120.0° | 120.0° |
C1 | C2 | C3 | H3 | 0.3° | 0.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.4° | 0.0° |
C3 | C2 | N8 | C7 | 0.5° | 0.6° |
C3 | C2 | N8 | C9 | 179.5° | 179.8° |
C3 | C2 | C1 | H11 | 180.0° | 96.0° |
C3 | C2 | C1 | H12 | 60.0° | 144.0° |
C3 | C2 | C1 | H13 | 60.0° | 24.0° |
C2 | C3 | C4 | H4 | 179.6° | 180.0° |
N8 | C2 | C3 | C4 | 0.5° | 0.2° |
C2 | N8 | C7 | C5 | 0.3° | 0.6° |
C2 | N8 | C7 | C9 | 179.9° | 179.7° |
N8 | C2 | C1 | H11 | 0.8° | 84.3° |
N8 | C2 | C1 | H12 | 120.8° | 35.7° |
N8 | C2 | C1 | H13 | 119.2° | 155.7° |
N8 | C2 | C3 | H3 | 179.5° | 179.7° |
C2 | N8 | C7 | H7 | 179.7° | 179.7° |
C2 | N8 | C9 | H91 | 160.1° | 83.9° |
C2 | N8 | C9 | H92 | 40.1° | 156.1° |
C2 | N8 | C9 | H93 | 79.9° | 36.1° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | N6 | 179.4° | 180.0° |
C3 | C4 | C5 | C7 | 0.2° | 0.0° |
C4 | C5 | N6 | C7 | 179.6° | 180.0° |
C4 | C5 | C7 | N8 | 0.1° | 0.3° |
C5 | C4 | C3 | H3 | 179.6° | 180.0° |
C4 | C5 | N6 | H61 | 0.2° | 0.0° |
C4 | C5 | N6 | H62 | 119.7° | 180.0° |
C4 | C5 | C7 | H7 | 179.9° | 180.0° |
N6 | C5 | C7 | N8 | 179.5° | 179.7° |
N6 | C5 | C4 | H4 | 0.6° | 0.1° |
C5 | N6 | H61 | H62 | 120.0° | 180.0° |
N6 | C5 | C7 | H7 | 0.5° | 0.0° |
C5 | C7 | N8 | H7 | 180.0° | 179.7° |
C5 | C7 | N8 | C9 | 179.7° | 179.8° |
C7 | C5 | C4 | H4 | 179.8° | 180.0° |
C7 | C5 | N6 | H61 | 179.4° | 179.9° |
C7 | C5 | N6 | H62 | 60.7° | 0.0° |
C7 | N8 | C9 | H91 | 20.0° | 95.8° |
C7 | N8 | C9 | H92 | 140.0° | 24.2° |
C7 | N8 | C9 | H93 | 100.0° | 144.2° |
C9 | N8 | C7 | H7 | 0.3° | 0.0° |
N8 | C9 | H91 | H92 | 120.0° | 120.0° |
N8 | C9 | H91 | H93 | 120.0° | 120.0° |
N8 | C9 | H92 | H93 | 120.0° | 119.9° |
H11 | C1 | H12 | H13 | 120.0° | 120.0° |
H3 | C3 | C4 | H4 | 0.4° | 0.0° |
H91 | C9 | H92 | H93 | 120.0° | 120.1° |