D2A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
C3 | C7 | sing | 1.48Å | 1.41Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | C25 | sing | 1.48Å | 1.41Å | |
C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
C7 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
C10 | C13 | sing | 1.48Å | 1.44Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | N14 | doub | 1.31Å | 1.41Å | Aromatic |
C13 | N17 | sing | 1.37Å | 1.42Å | Aromatic |
N14 | C15 | sing | 1.35Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
C15 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
C16 | N17 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
N17 | H17 | sing | 0.97Å | 1.02Å | |
C18 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.10Å | |
C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.10Å | |
C20 | C21 | sing | 1.40Å | 1.43Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.10Å | |
C21 | C22 | sing | 1.48Å | 1.41Å | |
C22 | N23 | sing | 1.38Å | 1.34Å | |
C22 | N24 | doub | 1.30Å | 1.34Å | |
N23 | H231 | sing | 0.97Å | 1.02Å | |
N23 | H232 | sing | 0.97Å | 1.02Å | |
N24 | H24 | sing | 0.97Å | 1.02Å | |
C25 | N26 | sing | 1.38Å | 1.34Å | |
C25 | N27 | doub | 1.30Å | 1.34Å | |
N26 | H261 | sing | 0.97Å | 1.02Å | |
N26 | H262 | sing | 0.97Å | 1.02Å | |
N27 | H27 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 121.9° | 120.0° |
C2 | C1 | H1 | 118.0° | 120.0° |
C1 | C2 | C3 | 121.7° | 120.0° |
C1 | C2 | H2 | 118.2° | 120.0° |
C6 | C1 | H1 | 120.1° | 120.0° |
C1 | C6 | C5 | 116.4° | 120.0° |
C1 | C6 | C25 | 121.7° | 120.0° |
C3 | C2 | H2 | 120.1° | 120.0° |
C2 | C3 | C4 | 116.5° | 120.0° |
C2 | C3 | C7 | 122.0° | 120.0° |
C4 | C3 | C7 | 121.5° | 120.0° |
C3 | C4 | C5 | 121.8° | 120.0° |
C3 | C4 | H4 | 120.1° | 120.0° |
C3 | C7 | C8 | 122.8° | 120.0° |
C3 | C7 | C12 | 120.7° | 120.0° |
C5 | C4 | H4 | 118.1° | 120.0° |
C4 | C5 | C6 | 121.7° | 120.0° |
C4 | C5 | H5 | 118.2° | 120.0° |
C6 | C5 | H5 | 120.1° | 120.0° |
C5 | C6 | C25 | 121.9° | 120.0° |
C6 | C25 | N26 | 123.3° | 120.0° |
C6 | C25 | N27 | 123.5° | 120.0° |
C8 | C7 | C12 | 116.5° | 120.0° |
C7 | C8 | C9 | 121.8° | 120.0° |
C7 | C8 | H8 | 119.9° | 120.0° |
C7 | C12 | C11 | 121.7° | 120.1° |
C7 | C12 | H12 | 120.2° | 120.0° |
C9 | C8 | H8 | 118.3° | 120.0° |
C8 | C9 | C10 | 121.4° | 120.0° |
C8 | C9 | H9 | 118.7° | 120.0° |
C10 | C9 | H9 | 120.0° | 120.0° |
C9 | C10 | C11 | 117.1° | 120.0° |
C9 | C10 | C13 | 122.6° | 120.0° |
C11 | C10 | C13 | 120.3° | 120.0° |
C10 | C11 | C12 | 121.5° | 120.0° |
C10 | C11 | H11 | 120.1° | 120.0° |
C10 | C13 | N14 | 122.9° | 125.2° |
C10 | C13 | N17 | 121.0° | 125.1° |
C12 | C11 | H11 | 118.4° | 120.1° |
C11 | C12 | H12 | 118.2° | 120.0° |
N14 | C13 | N17 | 116.1° | 109.7° |
C13 | N14 | C15 | 101.2° | 109.9° |
C13 | N17 | C16 | 101.0° | 107.0° |
C13 | N17 | H17 | 115.4° | 126.5° |
N14 | C15 | C16 | 110.7° | 107.2° |
N14 | C15 | C19 | 128.9° | 133.2° |
C16 | C15 | C19 | 120.4° | 119.6° |
C15 | C16 | N17 | 110.9° | 106.2° |
C15 | C16 | C18 | 120.2° | 120.0° |
C15 | C19 | C20 | 118.8° | 120.1° |
C15 | C19 | H19 | 121.0° | 120.0° |
N17 | C16 | C18 | 128.9° | 133.8° |
C16 | N17 | H17 | 115.4° | 126.5° |
C16 | C18 | C21 | 120.5° | 119.6° |
C16 | C18 | H18 | 119.3° | 120.2° |
C21 | C18 | H18 | 120.2° | 120.2° |
C18 | C21 | C20 | 117.1° | 120.2° |
C18 | C21 | C22 | 121.2° | 119.9° |
C20 | C19 | H19 | 120.3° | 119.9° |
C19 | C20 | C21 | 123.1° | 120.5° |
C19 | C20 | H20 | 117.2° | 119.7° |
C21 | C20 | H20 | 119.7° | 119.7° |
C20 | C21 | C22 | 121.7° | 119.9° |
C21 | C22 | N23 | 123.7° | 120.0° |
C21 | C22 | N24 | 123.3° | 120.0° |
N23 | C22 | N24 | 113.1° | 120.0° |
C22 | N23 | H231 | 123.6° | 120.0° |
C22 | N23 | H232 | 107.2° | 120.0° |
C22 | N24 | H24 | 92.6° | 120.0° |
H231 | N23 | H232 | 107.2° | 120.0° |
N26 | C25 | N27 | 113.2° | 120.0° |
C25 | N26 | H261 | 123.3° | 120.0° |
C25 | N26 | H262 | 107.3° | 120.0° |
C25 | N27 | H27 | 110.3° | 120.0° |
H261 | N26 | H262 | 107.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 179.9° | 179.4° |
C1 | C2 | C3 | H2 | 180.0° | 179.7° |
C1 | C2 | C3 | C4 | 0.6° | 0.3° |
C1 | C2 | C3 | C7 | 179.8° | 179.7° |
C2 | C1 | C6 | C5 | 0.1° | 0.6° |
C2 | C1 | C6 | C25 | 180.0° | 179.7° |
C6 | C1 | C2 | C3 | 0.4° | 0.6° |
C6 | C1 | C2 | H2 | 179.6° | 179.7° |
C1 | C6 | C5 | C4 | 0.0° | 0.2° |
C1 | C6 | C5 | C25 | 179.9° | 179.7° |
C1 | C6 | C5 | H5 | 180.0° | 179.7° |
C1 | C6 | C25 | N26 | 32.2° | 0.3° |
C1 | C6 | C25 | N27 | 148.0° | 179.8° |
H1 | C1 | C2 | C3 | 179.7° | 180.0° |
H1 | C1 | C2 | H2 | 0.4° | 0.2° |
H1 | C1 | C6 | C5 | 180.0° | 180.0° |
H1 | C1 | C6 | C25 | 0.1° | 0.3° |
C2 | C3 | C4 | C7 | 179.2° | 180.0° |
C2 | C3 | C4 | C5 | 0.6° | 0.0° |
C2 | C3 | C4 | H4 | 179.4° | 179.9° |
C2 | C3 | C7 | C8 | 28.4° | 39.8° |
C2 | C3 | C7 | C12 | 151.3° | 140.0° |
H2 | C2 | C3 | C4 | 179.4° | 180.0° |
H2 | C2 | C3 | C7 | 0.2° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.3° | 0.1° |
C3 | C4 | C5 | H5 | 179.8° | 180.0° |
C4 | C3 | C7 | C8 | 152.5° | 140.2° |
C4 | C3 | C7 | C12 | 27.8° | 40.0° |
C7 | C3 | C4 | C5 | 179.7° | 179.9° |
C7 | C3 | C4 | H4 | 0.2° | 0.0° |
C3 | C7 | C8 | C12 | 179.7° | 179.8° |
C3 | C7 | C8 | C9 | 179.8° | 180.0° |
C3 | C7 | C8 | H8 | 0.1° | 0.1° |
C3 | C7 | C12 | C11 | 179.8° | 179.7° |
C3 | C7 | C12 | H12 | 0.1° | 0.2° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C25 | 179.9° | 180.0° |
H4 | C4 | C5 | C6 | 179.7° | 180.0° |
H4 | C4 | C5 | H5 | 0.3° | 0.1° |
C5 | C6 | C25 | N26 | 147.7° | 180.0° |
C5 | C6 | C25 | N27 | 32.1° | 0.0° |
H5 | C5 | C6 | C25 | 0.1° | 0.0° |
C6 | C25 | N26 | N27 | 179.8° | 179.9° |
C6 | C25 | N26 | H261 | 180.0° | 0.0° |
C6 | C25 | N26 | H262 | 54.8° | 179.8° |
C6 | C25 | N27 | H27 | 97.8° | 179.9° |
C7 | C8 | C9 | H8 | 179.9° | 179.9° |
C7 | C8 | C9 | C10 | 0.0° | 0.0° |
C7 | C8 | C9 | H9 | 180.0° | 180.0° |
C8 | C7 | C12 | C11 | 0.2° | 0.5° |
C8 | C7 | C12 | H12 | 179.8° | 180.0° |
C12 | C7 | C8 | C9 | 0.2° | 0.2° |
C12 | C7 | C8 | H8 | 179.8° | 179.7° |
C7 | C12 | C11 | C10 | 0.0° | 0.5° |
C7 | C12 | C11 | H12 | 179.9° | 179.5° |
C7 | C12 | C11 | H11 | 180.0° | 179.8° |
C8 | C9 | C10 | H9 | 179.9° | 180.0° |
C8 | C9 | C10 | C11 | 0.1° | 0.0° |
C8 | C9 | C10 | C13 | 180.0° | 179.9° |
H8 | C8 | C9 | C10 | 179.9° | 179.9° |
H8 | C8 | C9 | H9 | 0.1° | 0.1° |
C9 | C10 | C11 | C13 | 179.9° | 179.9° |
C9 | C10 | C11 | C12 | 0.1° | 0.3° |
C9 | C10 | C11 | H11 | 179.9° | 180.0° |
C9 | C10 | C13 | N14 | 1.0° | 40.0° |
C9 | C10 | C13 | N17 | 178.8° | 140.3° |
H9 | C9 | C10 | C11 | 179.9° | 179.9° |
H9 | C9 | C10 | C13 | 0.0° | 0.0° |
C10 | C11 | C12 | H11 | 180.0° | 179.7° |
C10 | C11 | C12 | H12 | 179.9° | 179.9° |
C11 | C10 | C13 | N14 | 179.1° | 139.9° |
C11 | C10 | C13 | N17 | 1.0° | 39.8° |
C13 | C10 | C11 | C12 | 180.0° | 179.8° |
C13 | C10 | C11 | H11 | 0.0° | 0.1° |
C10 | C13 | N14 | N17 | 179.8° | 179.7° |
C10 | C13 | N14 | C15 | 180.0° | 179.9° |
C10 | C13 | N17 | C16 | 179.9° | 180.0° |
C10 | C13 | N17 | H17 | 54.7° | 0.0° |
H11 | C11 | C12 | H12 | 0.1° | 0.2° |
C13 | N14 | C15 | C16 | 0.1° | 0.4° |
C13 | N14 | C15 | C19 | 180.0° | 180.0° |
N14 | C13 | N17 | C16 | 0.1° | 0.2° |
N14 | C13 | N17 | H17 | 125.2° | 179.7° |
N17 | C13 | N14 | C15 | 0.1° | 0.4° |
C13 | N17 | C16 | C15 | 0.0° | 0.0° |
C13 | N17 | C16 | H17 | 125.3° | 179.9° |
C13 | N17 | C16 | C18 | 179.9° | 179.9° |
N14 | C15 | C16 | C19 | 179.9° | 179.7° |
N14 | C15 | C16 | N17 | 0.0° | 0.3° |
N14 | C15 | C16 | C18 | 180.0° | 179.7° |
N14 | C15 | C19 | C20 | 180.0° | 179.6° |
N14 | C15 | C19 | H19 | 0.0° | 0.4° |
C15 | C16 | N17 | C18 | 179.9° | 180.0° |
C15 | C16 | N17 | H17 | 125.2° | 180.0° |
C15 | C16 | C18 | C21 | 0.1° | 0.0° |
C15 | C16 | C18 | H18 | 179.9° | 179.9° |
C16 | C15 | C19 | C20 | 0.1° | 0.1° |
C16 | C15 | C19 | H19 | 179.9° | 180.0° |
C19 | C15 | C16 | N17 | 180.0° | 180.0° |
C19 | C15 | C16 | C18 | 0.1° | 0.0° |
C15 | C19 | C20 | H19 | 180.0° | 180.0° |
C15 | C19 | C20 | C21 | 0.0° | 0.1° |
C15 | C19 | C20 | H20 | 180.0° | 180.0° |
N17 | C16 | C18 | C21 | 180.0° | 179.9° |
N17 | C16 | C18 | H18 | 0.0° | 0.1° |
C18 | C16 | N17 | H17 | 54.9° | 0.0° |
C16 | C18 | C21 | H18 | 179.9° | 180.0° |
C16 | C18 | C21 | C20 | 0.1° | 0.0° |
C16 | C18 | C21 | C22 | 180.0° | 180.0° |
C18 | C21 | C20 | C19 | 0.1° | 0.1° |
C18 | C21 | C20 | C22 | 179.9° | 179.9° |
C18 | C21 | C20 | H20 | 180.0° | 180.0° |
C18 | C21 | C22 | N23 | 134.6° | 180.0° |
C18 | C21 | C22 | N24 | 45.1° | 0.0° |
H18 | C18 | C21 | C20 | 180.0° | 179.9° |
H18 | C18 | C21 | C22 | 0.0° | 0.0° |
C19 | C20 | C21 | H20 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 180.0° | 180.0° |
H19 | C19 | C20 | C21 | 179.9° | 180.0° |
H19 | C19 | C20 | H20 | 0.0° | 0.0° |
C20 | C21 | C22 | N23 | 45.3° | 0.0° |
C20 | C21 | C22 | N24 | 135.0° | 179.9° |
H20 | C20 | C21 | C22 | 0.0° | 0.1° |
C21 | C22 | N23 | N24 | 179.7° | 180.0° |
C21 | C22 | N23 | H231 | 180.0° | 0.0° |
C21 | C22 | N23 | H232 | 54.7° | 180.0° |
C21 | C22 | N24 | H24 | 3.6° | 179.9° |
C22 | N23 | H231 | H232 | 125.3° | 180.0° |
N23 | C22 | N24 | H24 | 176.1° | 0.1° |
N24 | C22 | N23 | H231 | 0.3° | 180.0° |
N24 | C22 | N23 | H232 | 125.0° | 0.0° |
C25 | N26 | H261 | H262 | 125.2° | 179.8° |
N26 | C25 | N27 | H27 | 82.4° | 0.0° |
N27 | C25 | N26 | H261 | 0.2° | 179.9° |
N27 | C25 | N26 | H262 | 125.4° | 0.3° |