D98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | OAE | sing | 1.36Å | 1.40Å | |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.42Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | C25 | sing | 1.48Å | 1.43Å | |
| C7 | C8 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.45Å | |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.37Å | 1.34Å | Aromatic |
| C13 | N17 | doub | 1.31Å | 1.35Å | Aromatic |
| N14 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | N17 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.35Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.42Å | |
| C22 | N23 | doub | 1.30Å | 1.35Å | |
| C22 | N24 | sing | 1.38Å | 1.32Å | |
| C25 | N26 | doub | 1.30Å | 1.34Å | |
| C25 | N27 | sing | 1.38Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å | |
| N26 | H26 | sing | 0.97Å | 1.00Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N27 | H272 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.4° | 120.0° |
| C1 | C2 | C3 | 125.0° | 119.9° |
| C1 | C2 | OAE | 114.0° | 120.1° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C1 | C6 | C5 | 115.8° | 120.0° |
| C1 | C6 | C25 | 118.1° | 120.0° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| C3 | C2 | OAE | 121.0° | 120.1° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C2 | C3 | C7 | 121.0° | 120.0° |
| C2 | OAE | HAE | 109.5° | 114.0° |
| C4 | C3 | C7 | 117.9° | 120.0° |
| C3 | C4 | C5 | 113.6° | 120.1° |
| C3 | C4 | H4 | 123.2° | 119.9° |
| C3 | C7 | C8 | 117.3° | 120.0° |
| C3 | C7 | C12 | 125.7° | 120.0° |
| C4 | C5 | C6 | 126.1° | 120.1° |
| C5 | C4 | H4 | 123.2° | 120.0° |
| C4 | C5 | H5 | 117.0° | 120.0° |
| C5 | C6 | C25 | 126.1° | 120.0° |
| C6 | C5 | H5 | 116.9° | 119.9° |
| C6 | C25 | N26 | 123.6° | 120.0° |
| C6 | C25 | N27 | 120.8° | 120.0° |
| C8 | C7 | C12 | 117.0° | 120.0° |
| C7 | C8 | C9 | 124.2° | 120.0° |
| C7 | C8 | H8 | 117.9° | 120.0° |
| C7 | C12 | C11 | 119.1° | 120.0° |
| C7 | C12 | H12 | 120.5° | 120.0° |
| C8 | C9 | C10 | 118.8° | 120.0° |
| C9 | C8 | H8 | 117.9° | 120.0° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C9 | C10 | C11 | 120.5° | 119.9° |
| C9 | C10 | C13 | 113.4° | 120.0° |
| C10 | C9 | H9 | 120.6° | 120.0° |
| C11 | C10 | C13 | 126.1° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C10 | C13 | N14 | 130.2° | 125.1° |
| C10 | C13 | N17 | 124.6° | 125.1° |
| C11 | C12 | H12 | 120.4° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| N14 | C13 | N17 | 105.1° | 109.8° |
| C13 | N14 | C15 | 110.3° | 107.3° |
| C13 | N14 | H14 | 124.9° | 126.4° |
| C13 | N17 | C16 | 113.6° | 109.6° |
| N14 | C15 | C16 | 108.2° | 106.2° |
| N14 | C15 | C19 | 130.0° | 133.7° |
| C15 | N14 | H14 | 124.9° | 126.3° |
| C16 | C15 | C19 | 121.8° | 120.1° |
| C15 | C16 | N17 | 102.8° | 107.2° |
| C15 | C16 | C18 | 119.5° | 119.5° |
| C15 | C19 | C20 | 117.3° | 120.2° |
| C15 | C19 | H19 | 121.3° | 119.9° |
| N17 | C16 | C18 | 137.7° | 133.3° |
| C16 | C18 | C21 | 116.7° | 119.6° |
| C16 | C18 | H18 | 121.6° | 120.3° |
| C18 | C21 | C20 | 120.0° | 120.2° |
| C18 | C21 | C22 | 127.0° | 119.9° |
| C21 | C18 | H18 | 121.7° | 120.2° |
| C19 | C20 | C21 | 124.6° | 120.5° |
| C20 | C19 | H19 | 121.3° | 119.9° |
| C19 | C20 | H20 | 117.7° | 119.7° |
| C20 | C21 | C22 | 112.9° | 119.9° |
| C21 | C20 | H20 | 117.7° | 119.8° |
| C21 | C22 | N23 | 125.1° | 120.0° |
| C21 | C22 | N24 | 117.1° | 120.0° |
| N23 | C22 | N24 | 117.7° | 120.0° |
| C22 | N23 | H23 | 112.0° | 120.0° |
| C22 | N24 | H241 | 120.0° | 120.0° |
| C22 | N24 | H242 | 120.0° | 120.0° |
| N26 | C25 | N27 | 115.4° | 120.0° |
| C25 | N26 | H26 | 112.0° | 120.1° |
| C25 | N27 | H271 | 120.0° | 120.0° |
| C25 | N27 | H272 | 120.0° | 120.0° |
| H241 | N24 | H242 | 120.0° | 120.0° |
| H271 | N27 | H272 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | OAE | 179.1° | 179.9° |
| C1 | C2 | C3 | C4 | 1.7° | 0.0° |
| C1 | C2 | C3 | C7 | 177.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C25 | 179.6° | 180.0° |
| C1 | C2 | OAE | HAE | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C6 | C1 | C2 | OAE | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | C25 | 179.7° | 180.0° |
| C1 | C6 | C25 | N26 | 151.2° | 0.0° |
| C1 | C6 | C25 | N27 | 33.5° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | C7 | 179.4° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | C7 | C8 | 148.8° | 130.0° |
| C2 | C3 | C7 | C12 | 33.2° | 50.3° |
| C3 | C2 | C1 | H1 | 179.0° | 179.7° |
| C3 | C2 | OAE | HAE | 0.8° | 90.0° |
| C2 | C3 | C4 | H4 | 178.7° | 180.0° |
| OAE | C2 | C3 | C4 | 179.2° | 179.9° |
| OAE | C2 | C3 | C7 | 1.4° | 0.0° |
| OAE | C2 | C1 | H1 | 0.1° | 0.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C7 | C8 | 31.8° | 50.1° |
| C4 | C3 | C7 | C12 | 146.2° | 129.7° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C7 | C3 | C4 | C5 | 178.2° | 180.0° |
| C3 | C7 | C8 | C12 | 178.2° | 179.8° |
| C3 | C7 | C8 | C9 | 176.9° | 180.0° |
| C3 | C7 | C12 | C11 | 177.4° | 179.8° |
| C7 | C3 | C4 | H4 | 1.8° | 0.1° |
| C3 | C7 | C8 | H8 | 3.1° | 0.0° |
| C3 | C7 | C12 | H12 | 2.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C25 | 179.3° | 180.0° |
| C5 | C6 | C25 | N26 | 29.2° | 180.0° |
| C5 | C6 | C25 | N27 | 146.2° | 0.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C6 | C25 | N26 | N27 | 175.6° | 180.0° |
| C25 | C6 | C1 | H1 | 0.4° | 0.3° |
| C25 | C6 | C5 | H5 | 0.7° | 0.1° |
| C6 | C25 | N26 | H26 | 175.6° | 180.0° |
| C6 | C25 | N27 | H271 | 175.8° | 0.0° |
| C6 | C25 | N27 | H272 | 4.3° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.7° | 0.0° |
| C8 | C7 | C12 | C11 | 0.6° | 0.5° |
| C8 | C7 | C12 | H12 | 179.3° | 179.8° |
| C7 | C8 | C9 | H9 | 178.2° | 180.0° |
| C12 | C7 | C8 | C9 | 1.3° | 0.2° |
| C7 | C12 | C11 | C10 | 0.4° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C7 | C8 | H8 | 178.7° | 179.8° |
| C7 | C12 | C11 | H11 | 179.6° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.4° | 0.0° |
| C8 | C9 | C10 | C13 | 178.1° | 180.0° |
| C9 | C10 | C11 | C13 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.2° |
| C9 | C10 | C13 | N14 | 171.8° | 180.0° |
| C9 | C10 | C13 | N17 | 5.6° | 0.3° |
| C10 | C9 | C8 | H8 | 178.3° | 180.0° |
| C9 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | C13 | N14 | 8.7° | 0.0° |
| C11 | C10 | C13 | N17 | 173.9° | 179.7° |
| C10 | C11 | C12 | H12 | 179.6° | 179.8° |
| C11 | C10 | C9 | H9 | 178.6° | 180.0° |
| C13 | C10 | C11 | C12 | 178.7° | 179.8° |
| C10 | C13 | N14 | N17 | 177.8° | 179.7° |
| C10 | C13 | N14 | C15 | 179.4° | 180.0° |
| C10 | C13 | N17 | C16 | 178.7° | 179.9° |
| C13 | C10 | C9 | H9 | 1.9° | 0.0° |
| C13 | C10 | C11 | H11 | 1.3° | 0.0° |
| C10 | C13 | N14 | H14 | 0.7° | 0.1° |
| C13 | N14 | C15 | H14 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 1.8° | 0.0° |
| C13 | N14 | C15 | C19 | 180.0° | 180.0° |
| N14 | C13 | N17 | C16 | 0.8° | 0.4° |
| N17 | C13 | N14 | C15 | 1.6° | 0.3° |
| C13 | N17 | C16 | C15 | 0.3° | 0.4° |
| C13 | N17 | C16 | C18 | 176.5° | 179.9° |
| N17 | C13 | N14 | H14 | 178.5° | 179.8° |
| N14 | C15 | C16 | C19 | 178.3° | 180.0° |
| N14 | C15 | C16 | N17 | 1.2° | 0.3° |
| N14 | C15 | C16 | C18 | 178.3° | 180.0° |
| N14 | C15 | C19 | C20 | 179.9° | 180.0° |
| N14 | C15 | C19 | H19 | 0.1° | 0.1° |
| C15 | C16 | N17 | C18 | 176.2° | 179.7° |
| C15 | C16 | C18 | C21 | 3.3° | 0.0° |
| C16 | C15 | C19 | C20 | 2.1° | 0.0° |
| C16 | C15 | N14 | H14 | 178.2° | 179.9° |
| C16 | C15 | C19 | H19 | 177.9° | 179.9° |
| C15 | C16 | C18 | H18 | 176.6° | 180.0° |
| C19 | C15 | C16 | N17 | 179.6° | 179.7° |
| C19 | C15 | C16 | C18 | 3.4° | 0.0° |
| C15 | C19 | C20 | H19 | 180.0° | 179.9° |
| C15 | C19 | C20 | C21 | 1.1° | 0.0° |
| C19 | C15 | N14 | H14 | 0.0° | 0.0° |
| C15 | C19 | C20 | H20 | 178.9° | 180.0° |
| N17 | C16 | C18 | C21 | 179.1° | 179.7° |
| N17 | C16 | C18 | H18 | 0.9° | 0.3° |
| C16 | C18 | C21 | H18 | 180.0° | 180.0° |
| C16 | C18 | C21 | C20 | 2.3° | 0.0° |
| C16 | C18 | C21 | C22 | 179.2° | 180.0° |
| C18 | C21 | C20 | C19 | 1.2° | 0.0° |
| C18 | C21 | C20 | C22 | 178.6° | 180.0° |
| C18 | C21 | C22 | N23 | 142.8° | 0.0° |
| C18 | C21 | C22 | N24 | 33.8° | 180.0° |
| C18 | C21 | C20 | H20 | 178.8° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C20 | C21 | C22 | N23 | 38.7° | 180.0° |
| C20 | C21 | C22 | N24 | 144.7° | 0.0° |
| C21 | C20 | C19 | H19 | 178.9° | 179.9° |
| C20 | C21 | C18 | H18 | 177.7° | 180.0° |
| C21 | C22 | N23 | N24 | 176.6° | 180.0° |
| C22 | C21 | C18 | H18 | 0.8° | 0.0° |
| C22 | C21 | C20 | H20 | 0.1° | 0.1° |
| C21 | C22 | N23 | H23 | 176.6° | 180.0° |
| C21 | C22 | N24 | H241 | 176.9° | 0.0° |
| C21 | C22 | N24 | H242 | 3.2° | 179.9° |
| N23 | C22 | N24 | H241 | 0.0° | 180.0° |
| N23 | C22 | N24 | H242 | 180.0° | 0.1° |
| N24 | C22 | N23 | H23 | 0.0° | 0.0° |
| C22 | N24 | H241 | H242 | 180.0° | 179.9° |
| N26 | C25 | N27 | H271 | 0.0° | 180.0° |
| N26 | C25 | N27 | H272 | 180.0° | 0.0° |
| N27 | C25 | N26 | H26 | 0.0° | 0.0° |
| C25 | N27 | H271 | H272 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| H8 | C8 | C9 | H9 | 1.7° | 0.0° |
| H12 | C12 | C11 | H11 | 0.4° | 0.0° |
| H19 | C19 | C20 | H20 | 1.1° | 0.0° |
