Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
C4 | HC4 | sing | 1.08Å | 1.10Å | |
C14 | C5 | sing | 1.50Å | 1.53Å | |
C14 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | HC51 | sing | 1.09Å | 1.12Å | |
C5 | HC52 | sing | 1.09Å | 1.12Å | |
C6 | C11 | sing | 1.50Å | 1.53Å | |
C6 | HC61 | sing | 1.09Å | 1.12Å | |
C6 | HC62 | sing | 1.09Å | 1.11Å | |
C11 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
C7 | HC7 | sing | 1.08Å | 1.10Å | |
C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
C8 | HC8 | sing | 1.08Å | 1.10Å | |
C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
C9 | HC9 | sing | 1.08Å | 1.10Å | |
C10 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
C10 | H10C | sing | 1.08Å | 1.10Å | |
C12 | C13 | sing | 1.48Å | 1.56Å | Aromatic |
C13 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
N1 | N2 | sing | 1.28Å | 1.35Å | Aromatic |
N2 | C3 | doub | 1.33Å | 1.37Å | Aromatic |
C3 | N3 | sing | 1.39Å | 1.33Å | |
N3 | HN31 | sing | 0.97Å | 1.02Å | |
N3 | HN32 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C4 | C3 | 118.5° | 117.6° |
C14 | C4 | HC4 | 121.3° | 121.2° |
C4 | C14 | C5 | 119.2° | 121.3° |
C4 | C14 | C13 | 120.0° | 118.4° |
C3 | C4 | HC4 | 120.2° | 121.2° |
C4 | C3 | N2 | 118.7° | 120.0° |
C4 | C3 | N3 | 120.6° | 120.0° |
C5 | C14 | C13 | 120.8° | 120.4° |
C14 | C5 | C6 | 118.8° | 110.7° |
C14 | C5 | HC51 | 108.8° | 109.3° |
C14 | C5 | HC52 | 108.8° | 109.2° |
C14 | C13 | C12 | 120.7° | 118.9° |
C14 | C13 | N1 | 118.0° | 119.9° |
C6 | C5 | HC51 | 108.9° | 109.2° |
C6 | C5 | HC52 | 108.8° | 109.2° |
C5 | C6 | C11 | 118.8° | 110.9° |
C5 | C6 | HC61 | 108.8° | 109.2° |
C5 | C6 | HC62 | 108.8° | 109.2° |
HC51 | C5 | HC52 | 101.2° | 109.2° |
C11 | C6 | HC61 | 108.8° | 109.2° |
C11 | C6 | HC62 | 108.8° | 109.2° |
C6 | C11 | C7 | 118.3° | 120.1° |
C6 | C11 | C12 | 121.2° | 120.3° |
HC61 | C6 | HC62 | 101.2° | 109.2° |
C7 | C11 | C12 | 120.5° | 119.6° |
C11 | C7 | C8 | 120.0° | 120.1° |
C11 | C7 | HC7 | 120.0° | 119.9° |
C11 | C12 | C10 | 119.1° | 120.0° |
C11 | C12 | C13 | 119.6° | 118.9° |
C8 | C7 | HC7 | 120.0° | 120.0° |
C7 | C8 | C9 | 119.8° | 120.4° |
C7 | C8 | HC8 | 120.0° | 119.8° |
C9 | C8 | HC8 | 120.2° | 119.8° |
C8 | C9 | C10 | 121.1° | 120.0° |
C8 | C9 | HC9 | 119.5° | 120.0° |
C10 | C9 | HC9 | 119.4° | 120.0° |
C9 | C10 | C12 | 119.6° | 119.8° |
C9 | C10 | H10C | 120.0° | 120.1° |
C12 | C10 | H10C | 120.4° | 120.0° |
C10 | C12 | C13 | 121.3° | 121.0° |
C12 | C13 | N1 | 121.3° | 121.2° |
C13 | N1 | N2 | 122.3° | 121.7° |
N1 | N2 | C3 | 122.5° | 122.4° |
N2 | C3 | N3 | 120.6° | 120.0° |
C3 | N3 | HN31 | 108.2° | 120.0° |
C3 | N3 | HN32 | 120.6° | 120.0° |
HN31 | N3 | HN32 | 108.2° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C4 | C3 | HC4 | 180.0° | 179.9° |
C4 | C14 | C5 | C13 | 179.9° | 179.2° |
C4 | C14 | C5 | C6 | 179.7° | 145.0° |
C4 | C14 | C5 | HC51 | 54.4° | 94.7° |
C4 | C14 | C5 | HC52 | 55.0° | 24.7° |
C4 | C14 | C13 | C12 | 179.7° | 178.8° |
C4 | C14 | C13 | N1 | 0.2° | 0.9° |
C14 | C4 | C3 | N2 | 0.3° | 0.0° |
C14 | C4 | C3 | N3 | 179.7° | 179.7° |
C3 | C4 | C14 | C5 | 179.8° | 178.9° |
C3 | C4 | C14 | C13 | 0.1° | 0.4° |
C4 | C3 | N2 | N1 | 0.3° | 0.1° |
C4 | C3 | N2 | N3 | 180.0° | 179.7° |
C4 | C3 | N3 | HN31 | 54.7° | 179.9° |
C4 | C3 | N3 | HN32 | 180.0° | 0.4° |
HC4 | C4 | C14 | C5 | 0.2° | 1.1° |
HC4 | C4 | C14 | C13 | 179.9° | 179.7° |
HC4 | C4 | C3 | N2 | 179.7° | 179.9° |
HC4 | C4 | C3 | N3 | 0.3° | 0.4° |
C14 | C5 | C6 | HC51 | 125.3° | 120.4° |
C14 | C5 | C6 | HC52 | 125.2° | 120.3° |
C14 | C5 | HC51 | HC52 | 114.5° | 119.4° |
C14 | C5 | C6 | C11 | 0.1° | 50.3° |
C14 | C5 | C6 | HC61 | 125.3° | 170.7° |
C14 | C5 | C6 | HC62 | 125.2° | 70.1° |
C5 | C14 | C13 | C12 | 0.2° | 1.9° |
C5 | C14 | C13 | N1 | 180.0° | 178.3° |
C13 | C14 | C5 | C6 | 0.2° | 35.8° |
C13 | C14 | C5 | HC51 | 125.5° | 84.5° |
C13 | C14 | C5 | HC52 | 125.1° | 156.1° |
C14 | C13 | C12 | C11 | 0.1° | 16.9° |
C14 | C13 | C12 | C10 | 179.7° | 163.6° |
C14 | C13 | C12 | N1 | 179.9° | 179.7° |
C14 | C13 | N1 | N2 | 0.2° | 1.1° |
C6 | C5 | HC51 | HC52 | 114.6° | 119.4° |
C5 | C6 | C11 | HC61 | 125.2° | 120.4° |
C5 | C6 | C11 | HC62 | 125.2° | 120.3° |
C5 | C6 | HC61 | HC62 | 114.6° | 119.3° |
C5 | C6 | C11 | C7 | 179.8° | 145.2° |
C5 | C6 | C11 | C12 | 0.3° | 35.1° |
HC51 | C5 | C6 | C11 | 125.2° | 70.1° |
HC51 | C5 | C6 | HC61 | 0.0° | 50.3° |
HC51 | C5 | C6 | HC62 | 109.5° | 169.6° |
HC52 | C5 | C6 | C11 | 125.3° | 170.6° |
HC52 | C5 | C6 | HC61 | 109.5° | 69.0° |
HC52 | C5 | C6 | HC62 | 0.0° | 50.2° |
C11 | C6 | HC61 | HC62 | 114.6° | 119.3° |
C6 | C11 | C7 | C12 | 179.9° | 179.8° |
C6 | C11 | C7 | C8 | 179.9° | 178.9° |
C6 | C11 | C7 | HC7 | 0.1° | 1.1° |
C6 | C11 | C12 | C10 | 179.9° | 178.4° |
C6 | C11 | C12 | C13 | 0.3° | 1.1° |
HC61 | C6 | C11 | C7 | 54.6° | 24.8° |
HC61 | C6 | C11 | C12 | 125.5° | 155.5° |
HC62 | C6 | C11 | C7 | 55.0° | 94.5° |
HC62 | C6 | C11 | C12 | 124.9° | 85.3° |
C11 | C7 | C8 | HC7 | 180.0° | 180.0° |
C11 | C7 | C8 | C9 | 0.2° | 0.1° |
C11 | C7 | C8 | HC8 | 179.8° | 179.8° |
C7 | C11 | C12 | C10 | 0.2° | 1.3° |
C7 | C11 | C12 | C13 | 179.8° | 179.1° |
C12 | C11 | C7 | C8 | 0.2° | 0.8° |
C12 | C11 | C7 | HC7 | 179.8° | 179.2° |
C11 | C12 | C10 | C9 | 0.1° | 1.0° |
C11 | C12 | C10 | C13 | 179.6° | 179.5° |
C11 | C12 | C10 | H10C | 179.9° | 179.0° |
C11 | C12 | C13 | N1 | 179.8° | 162.8° |
C7 | C8 | C9 | HC8 | 180.0° | 179.8° |
C7 | C8 | C9 | C10 | 0.2° | 0.5° |
C7 | C8 | C9 | HC9 | 179.8° | 179.5° |
HC7 | C7 | C8 | C9 | 179.8° | 179.9° |
HC7 | C7 | C8 | HC8 | 0.2° | 0.2° |
C8 | C9 | C10 | HC9 | 180.0° | 179.9° |
C8 | C9 | C10 | C12 | 0.1° | 0.1° |
C8 | C9 | C10 | H10C | 179.9° | 179.9° |
HC8 | C8 | C9 | C10 | 179.8° | 179.4° |
HC8 | C8 | C9 | HC9 | 0.1° | 0.7° |
C9 | C10 | C12 | H10C | 180.0° | 179.9° |
C9 | C10 | C12 | C13 | 179.7° | 179.5° |
HC9 | C9 | C10 | C12 | 179.9° | 180.0° |
HC9 | C9 | C10 | H10C | 0.1° | 0.1° |
C10 | C12 | C13 | N1 | 0.2° | 16.7° |
H10C | C10 | C12 | C13 | 0.2° | 0.6° |
C12 | C13 | N1 | N2 | 179.7° | 178.6° |
C13 | N1 | N2 | C3 | 0.0° | 0.7° |
N1 | N2 | C3 | N3 | 179.8° | 179.8° |
N2 | C3 | N3 | HN31 | 125.2° | 0.2° |
N2 | C3 | N3 | HN32 | 0.0° | 179.3° |
C3 | N3 | HN31 | HN32 | 132.3° | 179.6° |