1BN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
C1 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C2 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
N1 | C3 | sing | 1.35Å | 1.32Å | Aromatic |
N1 | C4 | sing | 1.46Å | 1.46Å | |
C3 | N2 | doub | 1.30Å | 1.33Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.51Å | 1.49Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | H10 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N1 | 106.4° | 106.8° |
C2 | C1 | H1 | 126.2° | 126.6° |
C1 | C2 | N2 | 107.3° | 108.0° |
C1 | C2 | H2 | 125.9° | 126.0° |
N1 | C1 | H1 | 127.4° | 126.6° |
C1 | N1 | C3 | 109.2° | 107.2° |
C1 | N1 | C4 | 124.1° | 126.4° |
N2 | C2 | H2 | 126.8° | 126.0° |
C2 | N2 | C3 | 108.8° | 109.3° |
C3 | N1 | C4 | 125.3° | 126.5° |
N1 | C3 | N2 | 108.4° | 108.7° |
N1 | C3 | H3 | 125.6° | 125.6° |
N1 | C4 | C5 | 116.3° | 109.4° |
N1 | C4 | H41 | 109.8° | 109.4° |
N1 | C4 | H42 | 109.7° | 109.5° |
N2 | C3 | H3 | 126.0° | 125.7° |
C5 | C4 | H41 | 109.7° | 109.4° |
C5 | C4 | H42 | 109.7° | 109.5° |
C4 | C5 | C6 | 120.8° | 120.0° |
C4 | C5 | C7 | 120.2° | 120.0° |
H41 | C4 | H42 | 100.4° | 109.5° |
C6 | C5 | C7 | 118.9° | 120.0° |
C5 | C6 | C8 | 120.9° | 120.0° |
C5 | C6 | H6 | 119.2° | 120.0° |
C5 | C7 | C9 | 120.7° | 120.1° |
C5 | C7 | H7 | 119.3° | 120.0° |
C8 | C6 | H6 | 119.9° | 120.0° |
C6 | C8 | C10 | 119.8° | 120.0° |
C6 | C8 | H8 | 120.9° | 120.0° |
C9 | C7 | H7 | 120.0° | 120.0° |
C7 | C9 | C10 | 119.8° | 120.0° |
C7 | C9 | H9 | 120.0° | 120.1° |
C10 | C8 | H8 | 119.3° | 120.0° |
C8 | C10 | C9 | 119.9° | 120.0° |
C8 | C10 | H10 | 119.3° | 120.0° |
C10 | C9 | H9 | 120.2° | 119.9° |
C9 | C10 | H10 | 120.8° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N1 | H1 | 180.0° | 179.9° |
C1 | C2 | N2 | H2 | 180.0° | 180.0° |
C2 | C1 | N1 | C3 | 0.4° | 0.3° |
C2 | C1 | N1 | C4 | 167.4° | 180.0° |
C1 | C2 | N2 | C3 | 0.3° | 0.3° |
N1 | C1 | C2 | N2 | 0.4° | 0.0° |
N1 | C1 | C2 | H2 | 179.5° | 179.9° |
C1 | N1 | C3 | C4 | 166.8° | 179.7° |
C1 | N1 | C3 | N2 | 0.2° | 0.5° |
C1 | N1 | C3 | H3 | 179.8° | 179.9° |
C1 | N1 | C4 | C5 | 132.7° | 90.1° |
C1 | N1 | C4 | H41 | 102.1° | 150.0° |
C1 | N1 | C4 | H42 | 7.4° | 29.9° |
H1 | C1 | C2 | N2 | 179.6° | 179.9° |
H1 | C1 | C2 | H2 | 0.5° | 0.1° |
H1 | C1 | N1 | C3 | 179.6° | 179.8° |
H1 | C1 | N1 | C4 | 12.6° | 0.2° |
C2 | N2 | C3 | N1 | 0.1° | 0.5° |
C2 | N2 | C3 | H3 | 179.9° | 180.0° |
H2 | C2 | N2 | C3 | 179.6° | 179.8° |
N1 | C3 | N2 | H3 | 180.0° | 179.6° |
C3 | N1 | C4 | C5 | 62.4° | 90.3° |
C3 | N1 | C4 | H41 | 62.9° | 29.6° |
C3 | N1 | C4 | H42 | 172.4° | 149.7° |
C4 | N1 | C3 | N2 | 167.0° | 179.9° |
C4 | N1 | C3 | H3 | 13.0° | 0.3° |
N1 | C4 | C5 | H41 | 125.3° | 119.9° |
N1 | C4 | C5 | H42 | 125.2° | 120.0° |
N1 | C4 | H41 | H42 | 115.5° | 120.0° |
N1 | C4 | C5 | C6 | 36.6° | 90.0° |
N1 | C4 | C5 | C7 | 139.6° | 90.3° |
C5 | C4 | H41 | H42 | 115.5° | 120.0° |
C4 | C5 | C6 | C7 | 176.2° | 179.7° |
C4 | C5 | C6 | C8 | 175.6° | 180.0° |
C4 | C5 | C6 | H6 | 4.4° | 0.1° |
C4 | C5 | C7 | C9 | 175.6° | 179.8° |
C4 | C5 | C7 | H7 | 4.5° | 0.2° |
H41 | C4 | C5 | C6 | 161.9° | 29.9° |
H41 | C4 | C5 | C7 | 14.3° | 149.8° |
H42 | C4 | C5 | C6 | 88.6° | 150.0° |
H42 | C4 | C5 | C7 | 95.2° | 29.7° |
C5 | C6 | C8 | H6 | 180.0° | 180.0° |
C6 | C5 | C7 | C9 | 0.7° | 0.5° |
C6 | C5 | C7 | H7 | 179.3° | 180.0° |
C5 | C6 | C8 | C10 | 0.1° | 0.0° |
C5 | C6 | C8 | H8 | 180.0° | 179.9° |
C7 | C5 | C6 | C8 | 0.6° | 0.3° |
C7 | C5 | C6 | H6 | 179.4° | 179.8° |
C5 | C7 | C9 | H7 | 179.9° | 179.6° |
C5 | C7 | C9 | C10 | 0.3° | 0.4° |
C5 | C7 | C9 | H9 | 179.8° | 179.7° |
C6 | C8 | C10 | H8 | 179.9° | 179.9° |
C6 | C8 | C10 | C9 | 0.3° | 0.1° |
C6 | C8 | C10 | H10 | 179.8° | 180.0° |
H6 | C6 | C8 | C10 | 179.8° | 180.0° |
H6 | C6 | C8 | H8 | 0.1° | 0.0° |
C7 | C9 | C10 | C8 | 0.2° | 0.1° |
C7 | C9 | C10 | H9 | 180.0° | 179.9° |
C7 | C9 | C10 | H10 | 179.8° | 179.8° |
H7 | C7 | C9 | C10 | 179.7° | 180.0° |
H7 | C7 | C9 | H9 | 0.3° | 0.1° |
C8 | C10 | C9 | H10 | 179.9° | 180.0° |
C8 | C10 | C9 | H9 | 179.8° | 180.0° |
H8 | C8 | C10 | C9 | 179.6° | 180.0° |
H8 | C8 | C10 | H10 | 0.3° | 0.0° |
H9 | C9 | C10 | H10 | 0.2° | 0.1° |