4E1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C | doub | 1.39Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
C | C5 | sing | 1.36Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.41Å | 1.37Å | Aromatic |
C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
C3 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
C4 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
N1 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
C6 | N | sing | 1.37Å | 1.38Å | Aromatic |
C6 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
N | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.48Å | 1.46Å | |
O | C15 | doub | 1.21Å | 1.34Å | |
C7 | C8 | sing | 1.47Å | 1.46Å | Aromatic |
C15 | O1 | sing | 1.35Å | 1.22Å | |
C13 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
I | C12 | sing | 2.10Å | 2.07Å | |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C9 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
N | H5 | sing | 0.97Å | 1.00Å | |
O1 | H6 | sing | 0.97Å | 0.95Å | |
C | H7 | sing | 1.08Å | 1.08Å | |
C1 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | C2 | 119.9° | 121.1° |
C1 | C | C5 | 120.2° | 120.8° |
C1 | C | H7 | 119.9° | 119.6° |
C | C1 | H8 | 120.1° | 119.5° |
C1 | C2 | C3 | 119.9° | 119.8° |
C2 | C1 | H8 | 120.0° | 119.4° |
C1 | C2 | H9 | 120.0° | 120.1° |
C | C5 | C4 | 119.8° | 119.7° |
C | C5 | H1 | 120.1° | 120.2° |
C5 | C | H7 | 119.9° | 119.6° |
C2 | C3 | C4 | 120.3° | 118.9° |
C2 | C3 | N1 | 119.1° | 120.6° |
C3 | C2 | H9 | 120.1° | 120.1° |
C5 | C4 | C3 | 119.9° | 119.7° |
C5 | C4 | C6 | 121.7° | 121.3° |
C4 | C5 | H1 | 120.1° | 120.1° |
C4 | C3 | N1 | 120.5° | 120.5° |
C3 | C4 | C6 | 118.4° | 119.0° |
C3 | N1 | C14 | 121.0° | 122.0° |
C4 | C6 | N | 128.8° | 133.5° |
C4 | C6 | C7 | 121.3° | 117.8° |
N1 | C14 | C7 | 120.2° | 121.1° |
N1 | C14 | C15 | 112.9° | 119.5° |
N | C6 | C7 | 109.9° | 108.7° |
C6 | N | C13 | 109.9° | 110.3° |
C6 | N | H5 | 125.0° | 124.8° |
C6 | C7 | C14 | 118.5° | 119.6° |
C6 | C7 | C8 | 105.5° | 106.4° |
N | C13 | C8 | 106.8° | 108.2° |
N | C13 | C12 | 132.6° | 132.5° |
C13 | N | H5 | 125.1° | 124.9° |
C7 | C14 | C15 | 126.9° | 119.4° |
C14 | C7 | C8 | 136.0° | 134.0° |
C14 | C15 | O | 115.5° | 120.0° |
C14 | C15 | O1 | 120.6° | 120.0° |
O | C15 | O1 | 123.6° | 120.0° |
C7 | C8 | C13 | 107.9° | 106.3° |
C7 | C8 | C9 | 131.2° | 133.7° |
C15 | O1 | H6 | 109.5° | 117.0° |
C8 | C13 | C12 | 120.6° | 119.3° |
C13 | C8 | C9 | 120.9° | 120.0° |
C13 | C12 | I | 120.2° | 120.0° |
C13 | C12 | C11 | 120.0° | 120.0° |
C8 | C9 | C10 | 118.3° | 119.8° |
C8 | C9 | H2 | 120.9° | 120.1° |
I | C12 | C11 | 119.7° | 120.0° |
C12 | C11 | C10 | 119.3° | 120.6° |
C12 | C11 | H4 | 120.4° | 119.7° |
C9 | C10 | C11 | 121.0° | 120.3° |
C10 | C9 | H2 | 120.9° | 120.1° |
C9 | C10 | H3 | 119.5° | 119.8° |
C11 | C10 | H3 | 119.5° | 119.9° |
C10 | C11 | H4 | 120.4° | 119.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | C2 | H8 | 180.0° | 179.7° |
C1 | C | C5 | H7 | 180.0° | 179.9° |
C | C1 | C2 | C3 | 0.8° | 0.3° |
C1 | C | C5 | C4 | 0.9° | 0.0° |
C1 | C | C5 | H1 | 179.1° | 179.9° |
C | C1 | C2 | H9 | 179.2° | 179.9° |
C2 | C1 | C | C5 | 1.5° | 0.2° |
C1 | C2 | C3 | H9 | 180.0° | 179.7° |
C1 | C2 | C3 | C4 | 0.5° | 0.0° |
C1 | C2 | C3 | N1 | 179.2° | 179.4° |
C2 | C1 | C | H7 | 178.5° | 179.6° |
C | C5 | C4 | H1 | 180.0° | 180.0° |
C | C5 | C4 | C3 | 0.4° | 0.3° |
C | C5 | C4 | C6 | 178.5° | 180.0° |
C5 | C | C1 | H8 | 178.5° | 180.0° |
C2 | C3 | C4 | C5 | 1.1° | 0.2° |
C2 | C3 | C4 | N1 | 178.7° | 179.5° |
C2 | C3 | C4 | C6 | 179.3° | 180.0° |
C2 | C3 | N1 | C14 | 178.1° | 180.0° |
C3 | C2 | C1 | H8 | 179.2° | 180.0° |
C5 | C4 | C3 | C6 | 178.2° | 179.8° |
C5 | C4 | C3 | N1 | 179.8° | 179.7° |
C5 | C4 | C6 | N | 0.2° | 0.0° |
C5 | C4 | C6 | C7 | 178.0° | 180.0° |
C4 | C5 | C | H7 | 179.1° | 179.9° |
C4 | C3 | N1 | C14 | 0.6° | 0.5° |
C3 | C4 | C6 | N | 177.9° | 179.7° |
C3 | C4 | C6 | C7 | 3.8° | 0.2° |
C3 | C4 | C5 | H1 | 179.6° | 179.7° |
C4 | C3 | C2 | H9 | 179.5° | 179.7° |
N1 | C3 | C4 | C6 | 2.0° | 0.5° |
C3 | N1 | C14 | C7 | 1.4° | 0.3° |
C3 | N1 | C14 | C15 | 177.3° | 180.0° |
N1 | C3 | C2 | H9 | 0.8° | 0.2° |
C4 | C6 | N | C7 | 178.4° | 180.0° |
C4 | C6 | N | C13 | 178.0° | 180.0° |
C4 | C6 | C7 | C14 | 2.9° | 0.0° |
C4 | C6 | C7 | C8 | 178.0° | 180.0° |
C6 | C4 | C5 | H1 | 1.4° | 0.1° |
C4 | C6 | N | H5 | 2.1° | 0.0° |
N1 | C14 | C7 | C6 | 0.3° | 0.0° |
N1 | C14 | C7 | C15 | 178.6° | 179.7° |
N1 | C14 | C15 | O | 19.9° | 104.1° |
N1 | C14 | C7 | C8 | 178.9° | 180.0° |
N1 | C14 | C15 | O1 | 154.2° | 75.9° |
C6 | N | C13 | H5 | 180.0° | 180.0° |
N | C6 | C7 | C14 | 178.5° | 180.0° |
N | C6 | C7 | C8 | 0.5° | 0.0° |
C6 | N | C13 | C8 | 0.1° | 0.0° |
C6 | N | C13 | C12 | 179.1° | 180.0° |
C7 | C6 | N | C13 | 0.4° | 0.0° |
C6 | C7 | C14 | C8 | 178.6° | 180.0° |
C6 | C7 | C14 | C15 | 178.9° | 179.7° |
C6 | C7 | C8 | C13 | 0.4° | 0.0° |
C6 | C7 | C8 | C9 | 179.1° | 180.0° |
C7 | C6 | N | H5 | 179.5° | 180.0° |
N | C13 | C8 | C7 | 0.2° | 0.0° |
N | C13 | C8 | C12 | 179.1° | 180.0° |
N | C13 | C8 | C9 | 179.1° | 180.0° |
N | C13 | C12 | I | 2.4° | 0.0° |
N | C13 | C12 | C11 | 179.3° | 180.0° |
C7 | C14 | C15 | O | 161.5° | 75.6° |
C7 | C14 | C15 | O1 | 24.5° | 104.4° |
C14 | C7 | C8 | C13 | 178.3° | 180.0° |
C14 | C7 | C8 | C9 | 0.4° | 0.0° |
C14 | C15 | O | O1 | 173.9° | 180.0° |
C15 | C14 | C7 | C8 | 2.5° | 0.3° |
C14 | C15 | O1 | H6 | 173.6° | 180.0° |
O | C15 | O1 | H6 | 0.0° | 0.0° |
C7 | C8 | C13 | C9 | 178.9° | 180.0° |
C7 | C8 | C13 | C12 | 178.9° | 180.0° |
C7 | C8 | C9 | C10 | 178.6° | 180.0° |
C7 | C8 | C9 | H2 | 1.4° | 0.1° |
C8 | C13 | C12 | I | 178.8° | 180.0° |
C8 | C13 | C12 | C11 | 0.5° | 0.0° |
C13 | C8 | C9 | C10 | 0.0° | 0.0° |
C13 | C8 | C9 | H2 | 180.0° | 179.9° |
C8 | C13 | N | H5 | 179.8° | 180.0° |
C12 | C13 | C8 | C9 | 0.0° | 0.0° |
C13 | C12 | I | C11 | 178.4° | 180.0° |
C13 | C12 | C11 | C10 | 0.9° | 0.0° |
C13 | C12 | C11 | H4 | 179.1° | 179.9° |
C12 | C13 | N | H5 | 0.9° | 0.0° |
C8 | C9 | C10 | H2 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.4° | 0.0° |
C8 | C9 | C10 | H3 | 179.5° | 180.0° |
I | C12 | C11 | C10 | 179.3° | 180.0° |
I | C12 | C11 | H4 | 0.7° | 0.1° |
C12 | C11 | C10 | C9 | 0.9° | 0.0° |
C12 | C11 | C10 | H4 | 180.0° | 179.9° |
C12 | C11 | C10 | H3 | 179.1° | 180.0° |
C9 | C10 | C11 | H3 | 180.0° | 180.0° |
C9 | C10 | C11 | H4 | 179.1° | 179.9° |
C11 | C10 | C9 | H2 | 179.6° | 179.9° |
H1 | C5 | C | H7 | 0.9° | 0.0° |
H2 | C9 | C10 | H3 | 0.4° | 0.1° |
H3 | C10 | C11 | H4 | 0.9° | 0.0° |
H7 | C | C1 | H8 | 1.5° | 0.1° |
H8 | C1 | C2 | H9 | 0.8° | 0.3° |