B2Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.47Å | 1.46Å | |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
C8 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
C8 | C9 | sing | 1.48Å | 1.49Å | Aromatic |
C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.51Å | 1.51Å | |
C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
N1 | HN1 | sing | 1.01Å | 1.00Å | |
N1 | HN1A | sing | 1.01Å | 1.00Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C2 | C3 | 109.3° | 109.5° |
C2 | N1 | HN1 | 109.5° | 111.0° |
C2 | N1 | HN1A | 109.5° | 111.0° |
N1 | C2 | H2 | 109.5° | 109.5° |
N1 | C2 | H2A | 109.6° | 109.5° |
C5 | C4 | C3 | 121.0° | 120.1° |
C4 | C5 | C6 | 119.4° | 120.2° |
C5 | C4 | H4 | 119.5° | 119.9° |
C4 | C5 | H5 | 120.3° | 119.9° |
C4 | C3 | C8 | 119.9° | 119.9° |
C4 | C3 | C2 | 118.3° | 120.1° |
C3 | C4 | H4 | 119.5° | 119.9° |
C5 | C6 | C7 | 120.6° | 120.1° |
C6 | C5 | H5 | 120.3° | 119.9° |
C5 | C6 | H6 | 119.7° | 120.0° |
C6 | C7 | C8 | 120.0° | 119.9° |
C7 | C6 | H6 | 119.7° | 120.0° |
C6 | C7 | H7 | 120.0° | 120.0° |
C7 | C8 | C3 | 119.1° | 119.8° |
C7 | C8 | C9 | 118.8° | 120.1° |
C8 | C7 | H7 | 120.0° | 120.1° |
C3 | C8 | C9 | 122.1° | 120.1° |
C8 | C3 | C2 | 121.8° | 120.1° |
C8 | C9 | C10 | 121.2° | 120.1° |
C8 | C9 | C14 | 119.8° | 120.1° |
C9 | C10 | C11 | 118.3° | 119.9° |
C10 | C9 | C14 | 119.0° | 119.8° |
C9 | C10 | H10 | 120.8° | 120.1° |
C10 | C11 | C12 | 122.1° | 120.1° |
C11 | C10 | H10 | 120.8° | 120.0° |
C10 | C11 | H11 | 119.0° | 120.0° |
C12 | C13 | C14 | 119.3° | 120.1° |
C13 | C12 | C11 | 119.5° | 120.3° |
C12 | C13 | H13 | 120.4° | 119.9° |
C13 | C12 | H12 | 120.2° | 119.9° |
C13 | C14 | C9 | 121.8° | 119.9° |
C14 | C13 | H13 | 120.4° | 119.9° |
C13 | C14 | H14 | 119.1° | 120.1° |
C3 | C2 | H2 | 109.5° | 109.5° |
C3 | C2 | H2A | 109.5° | 109.4° |
C9 | C14 | H14 | 119.1° | 120.0° |
C12 | C11 | H11 | 118.9° | 119.9° |
C11 | C12 | H12 | 120.2° | 119.9° |
HN1 | N1 | HN1A | 109.5° | 111.0° |
H2 | C2 | H2A | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C3 | C4 | 108.8° | 106.2° |
N1 | C2 | C3 | C8 | 70.9° | 73.7° |
N1 | C2 | C3 | H2 | 120.0° | 120.0° |
N1 | C2 | C3 | H2A | 120.1° | 120.0° |
C2 | N1 | HN1 | HN1A | 120.0° | 124.0° |
N1 | C2 | H2 | H2A | 120.1° | 120.0° |
C5 | C4 | C3 | H4 | 180.0° | 179.7° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 0.2° | 0.1° |
C5 | C4 | C3 | C8 | 0.5° | 0.0° |
C5 | C4 | C3 | C2 | 179.9° | 179.9° |
C4 | C5 | C6 | H6 | 179.8° | 180.0° |
C3 | C4 | C5 | C6 | 0.2° | 0.1° |
C4 | C3 | C8 | C7 | 0.6° | 0.1° |
C4 | C3 | C8 | C2 | 179.7° | 179.9° |
C4 | C3 | C8 | C9 | 179.0° | 179.9° |
C3 | C4 | C5 | H5 | 179.8° | 180.0° |
C4 | C3 | C2 | H2 | 131.2° | 133.7° |
C4 | C3 | C2 | H2A | 11.3° | 13.7° |
C5 | C6 | C7 | H6 | 180.0° | 179.9° |
C5 | C6 | C7 | C8 | 0.3° | 0.0° |
C6 | C5 | C4 | H4 | 179.8° | 179.8° |
C5 | C6 | C7 | H7 | 179.7° | 180.0° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C3 | 0.6° | 0.1° |
C6 | C7 | C8 | C9 | 179.0° | 179.9° |
C7 | C6 | C5 | H5 | 179.8° | 180.0° |
C7 | C8 | C3 | C9 | 178.3° | 179.9° |
C7 | C8 | C9 | C10 | 67.4° | 56.9° |
C7 | C8 | C3 | C2 | 179.7° | 180.0° |
C7 | C8 | C9 | C14 | 110.6° | 123.1° |
C8 | C7 | C6 | H6 | 179.7° | 180.0° |
C3 | C8 | C9 | C10 | 114.2° | 123.2° |
C3 | C8 | C9 | C14 | 67.8° | 56.7° |
C8 | C3 | C4 | H4 | 179.5° | 179.7° |
C3 | C8 | C7 | H7 | 179.4° | 179.9° |
C8 | C3 | C2 | H2 | 49.1° | 46.3° |
C8 | C3 | C2 | H2A | 169.1° | 166.3° |
C8 | C9 | C10 | C14 | 178.0° | 180.0° |
C8 | C9 | C10 | C11 | 179.5° | 180.0° |
C8 | C9 | C14 | C13 | 179.7° | 180.0° |
C9 | C8 | C3 | C2 | 1.4° | 0.1° |
C9 | C8 | C7 | H7 | 1.0° | 0.0° |
C8 | C9 | C10 | H10 | 0.5° | 0.4° |
C8 | C9 | C14 | H14 | 0.4° | 0.1° |
C9 | C10 | C11 | H10 | 180.0° | 179.7° |
C10 | C9 | C14 | C13 | 1.6° | 0.0° |
C9 | C10 | C11 | C12 | 0.3° | 0.0° |
C9 | C10 | C11 | H11 | 179.7° | 180.0° |
C10 | C9 | C14 | H14 | 178.4° | 180.0° |
C10 | C11 | C12 | C13 | 0.7° | 0.0° |
C11 | C10 | C9 | C14 | 1.4° | 0.0° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | H12 | 179.3° | 179.9° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | C9 | 0.6° | 0.0° |
C13 | C12 | C11 | H12 | 180.0° | 180.0° |
C13 | C12 | C11 | H11 | 179.3° | 179.9° |
C12 | C13 | C14 | H14 | 179.4° | 180.0° |
C13 | C14 | C9 | H14 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 0.6° | 0.0° |
C14 | C13 | C12 | H12 | 179.4° | 179.9° |
C3 | C2 | N1 | HN1 | 94.8° | 56.0° |
C3 | C2 | N1 | HN1A | 145.2° | 180.0° |
C2 | C3 | C4 | H4 | 0.1° | 0.2° |
C3 | C2 | H2 | H2A | 120.0° | 120.0° |
C14 | C9 | C10 | H10 | 178.6° | 179.7° |
C9 | C14 | C13 | H13 | 179.4° | 179.9° |
C12 | C11 | C10 | H10 | 179.7° | 179.7° |
C11 | C12 | C13 | H13 | 179.5° | 179.9° |
HN1 | N1 | C2 | H2 | 145.2° | 176.1° |
HN1 | N1 | C2 | H2A | 25.2° | 63.9° |
HN1A | N1 | C2 | H2 | 25.2° | 60.0° |
HN1A | N1 | C2 | H2A | 94.8° | 60.0° |
H4 | C4 | C5 | H5 | 0.2° | 0.3° |
H5 | C5 | C6 | H6 | 0.2° | 0.0° |
H6 | C6 | C7 | H7 | 0.3° | 0.1° |
H10 | C10 | C11 | H11 | 0.3° | 0.3° |
H13 | C13 | C12 | H12 | 0.5° | 0.0° |
H13 | C13 | C14 | H14 | 0.6° | 0.1° |
H11 | C11 | C12 | H12 | 0.7° | 0.1° |