PIW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
C5 | N1 | sing | 1.37Å | 1.34Å | Aromatic |
N1 | C6 | sing | 1.40Å | 1.36Å | Aromatic |
N3 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
N3 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
C4 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C5 | 114.5° | 107.1° |
C2 | N1 | C6 | 123.5° | 126.5° |
N1 | C2 | N3 | 104.6° | 108.6° |
N1 | C2 | H2 | 127.7° | 125.7° |
C5 | N1 | C6 | 121.8° | 126.5° |
N1 | C5 | C4 | 103.1° | 106.8° |
N1 | C5 | H5 | 128.4° | 126.6° |
N1 | C6 | C11 | 124.6° | 120.1° |
N1 | C6 | C7 | 121.3° | 120.0° |
N3 | C2 | H2 | 127.7° | 125.7° |
C2 | N3 | C4 | 108.2° | 109.3° |
N3 | C4 | C5 | 109.5° | 108.2° |
N3 | C4 | H4 | 125.3° | 125.9° |
C5 | C4 | H4 | 125.3° | 125.9° |
C4 | C5 | H5 | 128.4° | 126.6° |
C11 | C6 | C7 | 114.0° | 119.9° |
C6 | C11 | C10 | 122.9° | 119.9° |
C6 | C11 | H11 | 118.6° | 120.1° |
C6 | C7 | C8 | 123.6° | 119.9° |
C6 | C7 | H7 | 118.2° | 120.1° |
C8 | C7 | H7 | 118.1° | 120.0° |
C7 | C8 | C9 | 120.5° | 120.0° |
C7 | C8 | H8 | 119.8° | 120.0° |
C9 | C8 | H8 | 119.7° | 120.0° |
C8 | C9 | C10 | 118.0° | 120.1° |
C8 | C9 | H9 | 121.0° | 119.9° |
C10 | C9 | H9 | 121.0° | 119.9° |
C9 | C10 | C11 | 120.9° | 120.1° |
C9 | C10 | H10 | 119.6° | 120.0° |
C11 | C10 | H10 | 119.5° | 120.0° |
C10 | C11 | H11 | 118.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C5 | C6 | 175.9° | 179.8° |
N1 | C2 | N3 | H2 | 180.0° | 180.0° |
N1 | C2 | N3 | C4 | 0.9° | 0.0° |
C2 | N1 | C5 | C4 | 1.3° | 0.4° |
C2 | N1 | C5 | H5 | 178.8° | 180.0° |
C2 | N1 | C6 | C11 | 127.8° | 0.0° |
C2 | N1 | C6 | C7 | 55.0° | 179.7° |
C5 | N1 | C2 | N3 | 1.4° | 0.2° |
C5 | N1 | C2 | H2 | 178.6° | 179.8° |
N1 | C5 | C4 | N3 | 0.6° | 0.4° |
N1 | C5 | C4 | H5 | 180.0° | 179.6° |
N1 | C5 | C4 | H4 | 179.4° | 179.9° |
C5 | N1 | C6 | C11 | 56.6° | 179.7° |
C5 | N1 | C6 | C7 | 120.6° | 0.0° |
C6 | N1 | C2 | N3 | 177.3° | 180.0° |
C6 | N1 | C2 | H2 | 2.8° | 0.0° |
C6 | N1 | C5 | C4 | 177.2° | 179.9° |
C6 | N1 | C5 | H5 | 2.8° | 0.3° |
N1 | C6 | C11 | C7 | 177.4° | 179.7° |
N1 | C6 | C7 | C8 | 178.8° | 180.0° |
N1 | C6 | C7 | H7 | 1.2° | 0.0° |
N1 | C6 | C11 | C10 | 178.1° | 179.7° |
N1 | C6 | C11 | H11 | 1.9° | 0.1° |
C2 | N3 | C4 | C5 | 0.2° | 0.2° |
C2 | N3 | C4 | H4 | 179.8° | 180.0° |
H2 | C2 | N3 | C4 | 179.1° | 180.0° |
N3 | C4 | C5 | H4 | 180.0° | 179.8° |
N3 | C4 | C5 | H5 | 179.4° | 180.0° |
H4 | C4 | C5 | H5 | 0.6° | 0.3° |
C11 | C6 | C7 | C8 | 1.3° | 0.2° |
C11 | C6 | C7 | H7 | 178.7° | 179.7° |
C6 | C11 | C10 | C9 | 0.3° | 0.7° |
C6 | C11 | C10 | H11 | 180.0° | 179.6° |
C6 | C11 | C10 | H10 | 179.6° | 179.7° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 0.9° | 0.1° |
C6 | C7 | C8 | H8 | 179.1° | 180.0° |
C7 | C6 | C11 | C10 | 0.7° | 0.6° |
C7 | C6 | C11 | H11 | 179.3° | 179.8° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.3° | 0.0° |
C7 | C8 | C9 | H9 | 179.7° | 180.0° |
H7 | C7 | C8 | C9 | 179.1° | 180.0° |
H7 | C7 | C8 | H8 | 0.9° | 0.0° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.9° | 0.3° |
C8 | C9 | C10 | H10 | 179.1° | 180.0° |
H8 | C8 | C9 | C10 | 179.7° | 180.0° |
H8 | C8 | C9 | H9 | 0.3° | 0.0° |
C9 | C10 | C11 | H10 | 180.0° | 179.6° |
C9 | C10 | C11 | H11 | 179.6° | 179.7° |
H9 | C9 | C10 | C11 | 179.1° | 179.7° |
H9 | C9 | C10 | H10 | 0.9° | 0.0° |
H10 | C10 | C11 | H11 | 0.4° | 0.1° |