WLX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | doub | 1.40Å | 1.35Å | Aromatic |
N1 | C5 | sing | 1.31Å | 1.38Å | Aromatic |
C4 | C6 | sing | 1.42Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
C2 | N7 | sing | 1.39Å | 1.41Å | |
C4 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
C8 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
C9 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
C10 | H18 | sing | 1.08Å | 1.08Å | |
C11 | H19 | sing | 1.08Å | 1.08Å | |
C3 | H12 | sing | 1.08Å | 1.08Å | |
C5 | H13 | sing | 1.08Å | 1.08Å | |
N7 | H15 | sing | 0.97Å | 1.00Å | |
N7 | H14 | sing | 0.97Å | 1.00Å | |
C8 | H16 | sing | 1.08Å | 1.08Å | |
C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C2 | C3 | 121.8° | 121.5° |
C2 | N1 | C5 | 119.2° | 122.7° |
N1 | C2 | N7 | 119.3° | 119.2° |
C2 | C3 | C4 | 119.2° | 118.5° |
C3 | C2 | N7 | 118.8° | 119.3° |
C2 | C3 | H12 | 120.4° | 120.7° |
C3 | C4 | C6 | 119.8° | 118.3° |
C3 | C4 | C8 | 119.0° | 122.1° |
C4 | C3 | H12 | 120.4° | 120.8° |
N1 | C5 | C6 | 118.9° | 120.1° |
N1 | C5 | H13 | 120.6° | 120.0° |
C4 | C6 | C5 | 121.0° | 118.8° |
C6 | C4 | C8 | 121.1° | 119.6° |
C4 | C6 | C9 | 119.6° | 119.2° |
C5 | C6 | C9 | 119.4° | 121.9° |
C6 | C5 | H13 | 120.5° | 119.9° |
C2 | N7 | H15 | 109.5° | 120.0° |
C2 | N7 | H14 | 109.5° | 120.0° |
C4 | C8 | C10 | 117.9° | 119.4° |
C4 | C8 | H16 | 121.1° | 120.3° |
C6 | C9 | C11 | 119.3° | 119.6° |
C6 | C9 | H17 | 120.3° | 120.2° |
C8 | C10 | C11 | 120.8° | 121.0° |
C8 | C10 | H18 | 119.6° | 119.4° |
C10 | C8 | H16 | 121.0° | 120.3° |
C9 | C11 | C10 | 121.2° | 121.1° |
C9 | C11 | H19 | 119.4° | 119.5° |
C11 | C9 | H17 | 120.4° | 120.2° |
C11 | C10 | H18 | 119.6° | 119.5° |
C10 | C11 | H19 | 119.3° | 119.4° |
H15 | N7 | H14 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C3 | N7 | 179.3° | 180.0° |
N1 | C2 | C3 | C4 | 1.5° | 0.0° |
C2 | N1 | C5 | C6 | 1.5° | 0.1° |
N1 | C2 | C3 | H12 | 178.5° | 180.0° |
C2 | N1 | C5 | H13 | 178.5° | 180.0° |
N1 | C2 | N7 | H15 | 0.0° | 0.1° |
N1 | C2 | N7 | H14 | 120.0° | 180.0° |
C2 | C3 | C4 | H12 | 180.0° | 179.9° |
C3 | C2 | N1 | C5 | 0.6° | 0.0° |
C2 | C3 | C4 | C6 | 2.8° | 0.0° |
C2 | C3 | C4 | C8 | 179.2° | 179.2° |
C3 | C2 | N7 | H15 | 179.3° | 179.9° |
C3 | C2 | N7 | H14 | 59.3° | 0.0° |
C3 | C4 | C6 | C8 | 178.0° | 179.2° |
C3 | C4 | C6 | C5 | 1.9° | 0.1° |
C4 | C3 | C2 | N7 | 179.2° | 180.0° |
C3 | C4 | C6 | C9 | 179.2° | 180.0° |
C3 | C4 | C8 | C10 | 177.8° | 179.7° |
C3 | C4 | C8 | H16 | 2.2° | 0.3° |
N1 | C5 | C6 | C4 | 0.3° | 0.1° |
N1 | C5 | C6 | H13 | 180.0° | 180.0° |
C5 | N1 | C2 | N7 | 178.6° | 180.0° |
N1 | C5 | C6 | C9 | 178.6° | 180.0° |
C4 | C6 | C5 | C9 | 178.9° | 179.9° |
C6 | C4 | C8 | C10 | 0.2° | 0.5° |
C4 | C6 | C9 | C11 | 1.7° | 0.5° |
C6 | C4 | C3 | H12 | 177.3° | 179.9° |
C4 | C6 | C5 | H13 | 179.7° | 179.9° |
C6 | C4 | C8 | H16 | 179.8° | 179.5° |
C4 | C6 | C9 | H17 | 178.2° | 179.9° |
C5 | C6 | C4 | C8 | 179.9° | 179.2° |
C5 | C6 | C9 | C11 | 179.4° | 179.4° |
C5 | C6 | C9 | H17 | 0.6° | 0.0° |
N7 | C2 | C3 | H12 | 0.8° | 0.1° |
C2 | N7 | H15 | H14 | 120.0° | 180.0° |
C8 | C4 | C6 | C9 | 1.2° | 0.7° |
C4 | C8 | C10 | H16 | 180.0° | 180.0° |
C4 | C8 | C10 | C11 | 1.2° | 0.0° |
C4 | C8 | C10 | H18 | 178.7° | 179.8° |
C8 | C4 | C3 | H12 | 0.8° | 0.9° |
C6 | C9 | C11 | H17 | 180.0° | 179.5° |
C6 | C9 | C11 | C10 | 0.8° | 0.0° |
C6 | C9 | C11 | H19 | 179.2° | 180.0° |
C9 | C6 | C5 | H13 | 1.4° | 0.0° |
C8 | C10 | C11 | C9 | 0.7° | 0.3° |
C8 | C10 | C11 | H18 | 180.0° | 179.8° |
C8 | C10 | C11 | H19 | 179.3° | 179.7° |
C9 | C11 | C10 | H19 | 180.0° | 180.0° |
C9 | C11 | C10 | H18 | 179.2° | 179.9° |
C11 | C10 | C8 | H16 | 178.8° | 180.0° |
C10 | C11 | C9 | H17 | 179.2° | 179.4° |
H18 | C10 | C11 | H19 | 0.8° | 0.0° |
H18 | C10 | C8 | H16 | 1.3° | 0.2° |
H19 | C11 | C9 | H17 | 0.8° | 0.5° |