A1JKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C17 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.42Å | 1.41Å | Aromatic |
| C19 | N20 | sing | 1.37Å | 1.36Å | Aromatic |
| N20 | C21 | sing | 1.37Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.36Å | Aromatic |
| C19 | N23 | sing | 1.33Å | 1.34Å | Aromatic |
| N23 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N25 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| C22 | C18 | sing | 1.46Å | 1.43Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 123.0° | 120.0° |
| O1 | C2 | C17 | 121.7° | 120.0° |
| C2 | N3 | C4 | 121.9° | 120.0° |
| N3 | C2 | C17 | 115.4° | 120.0° |
| C2 | N3 | H3 | 119.1° | 120.0° |
| N3 | C4 | C5 | 112.9° | 109.5° |
| C4 | N3 | H3 | 119.1° | 120.0° |
| N3 | C4 | H4A | 108.6° | 109.4° |
| N3 | C4 | H4B | 108.6° | 109.5° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C4 | C5 | C16 | 120.9° | 119.8° |
| C5 | C4 | H4A | 108.6° | 109.5° |
| C5 | C4 | H4B | 108.6° | 109.5° |
| C5 | C6 | C7 | 121.0° | 120.1° |
| C6 | C5 | C16 | 118.3° | 120.3° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 121.2° | 119.9° |
| C7 | C6 | H6 | 119.5° | 119.9° |
| C6 | C7 | H7 | 119.4° | 120.1° |
| C7 | C8 | C9 | 121.3° | 120.1° |
| C7 | C8 | C15 | 117.5° | 119.8° |
| C8 | C7 | H7 | 119.4° | 120.0° |
| C8 | C9 | C10 | 121.0° | 120.1° |
| C9 | C8 | C15 | 121.1° | 120.1° |
| C8 | C9 | C14 | 120.9° | 120.2° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C10 | C9 | C14 | 118.1° | 119.7° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C11 | C10 | H10 | 119.6° | 120.1° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | C13 | 119.7° | 120.3° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | H12 | 120.2° | 119.9° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C13 | C12 | H12 | 120.1° | 119.9° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | C9 | 120.7° | 119.9° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C8 | C15 | C16 | 121.1° | 119.9° |
| C8 | C15 | H15 | 119.4° | 120.1° |
| C15 | C16 | C5 | 120.9° | 120.1° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C2 | C17 | C18 | 123.7° | 120.9° |
| C2 | C17 | N25 | 115.8° | 120.9° |
| C17 | C18 | C19 | 115.6° | 118.6° |
| C18 | C17 | N25 | 120.5° | 118.2° |
| C17 | C18 | C22 | 138.0° | 135.3° |
| C18 | C19 | N20 | 108.4° | 106.9° |
| C18 | C19 | N23 | 125.5° | 118.5° |
| C19 | C18 | C22 | 106.4° | 106.1° |
| C19 | N20 | C21 | 108.3° | 110.1° |
| N20 | C19 | N23 | 126.2° | 134.5° |
| C19 | N20 | H20 | 125.8° | 124.9° |
| N20 | C21 | C22 | 110.2° | 109.9° |
| C21 | N20 | H20 | 125.9° | 125.0° |
| N20 | C21 | H21 | 124.9° | 125.1° |
| C21 | C22 | C18 | 106.7° | 106.9° |
| C22 | C21 | H21 | 124.9° | 125.0° |
| C21 | C22 | H22 | 126.6° | 126.6° |
| C19 | N23 | C24 | 112.4° | 120.7° |
| N23 | C24 | N25 | 128.8° | 122.9° |
| N23 | C24 | H24 | 115.6° | 118.5° |
| C24 | N25 | C17 | 117.2° | 121.1° |
| N25 | C24 | H24 | 115.6° | 118.6° |
| C5 | C16 | H16 | 119.5° | 120.0° |
| C9 | C14 | H14 | 119.6° | 120.0° |
| C18 | C22 | H22 | 126.6° | 126.6° |
| H4A | C4 | H4B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C17 | 179.9° | 179.7° |
| O1 | C2 | N3 | C4 | 0.1° | 0.0° |
| O1 | C2 | C17 | C18 | 48.6° | 0.0° |
| O1 | C2 | C17 | N25 | 131.4° | 179.8° |
| O1 | C2 | N3 | H3 | 179.9° | 180.0° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 177.6° | 180.0° |
| N3 | C2 | C17 | C18 | 131.4° | 179.7° |
| N3 | C2 | C17 | N25 | 48.7° | 0.5° |
| C2 | N3 | C4 | H4A | 61.9° | 60.0° |
| C2 | N3 | C4 | H4B | 57.1° | 59.9° |
| N3 | C4 | C5 | H4A | 120.5° | 119.9° |
| N3 | C4 | C5 | H4B | 120.5° | 120.0° |
| N3 | C4 | C5 | C6 | 83.7° | 90.0° |
| C4 | N3 | C2 | C17 | 180.0° | 179.7° |
| N3 | C4 | C5 | C16 | 96.3° | 90.4° |
| N3 | C4 | H4A | H4B | 118.4° | 120.0° |
| C4 | C5 | C6 | C16 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C16 | C15 | 180.0° | 179.8° |
| C5 | C4 | N3 | H3 | 2.4° | 0.0° |
| C5 | C4 | H4A | H4B | 118.5° | 120.1° |
| C4 | C5 | C6 | H6 | 0.0° | 0.1° |
| C4 | C5 | C16 | H16 | 0.0° | 0.3° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C16 | C15 | 0.0° | 0.6° |
| C6 | C5 | C4 | H4A | 36.8° | 29.9° |
| C6 | C5 | C4 | H4B | 155.8° | 150.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C16 | H16 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 177.6° | 179.9° |
| C6 | C7 | C8 | C15 | 0.0° | 0.1° |
| C7 | C6 | C5 | C16 | 0.0° | 0.3° |
| C7 | C8 | C9 | C15 | 177.5° | 180.0° |
| C7 | C8 | C9 | C10 | 136.7° | 180.0° |
| C7 | C8 | C15 | C16 | 0.0° | 0.3° |
| C7 | C8 | C9 | C14 | 45.5° | 0.3° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C15 | H15 | 180.0° | 180.0° |
| C8 | C9 | C10 | C14 | 177.8° | 179.7° |
| C8 | C9 | C10 | C11 | 177.8° | 179.9° |
| C8 | C9 | C14 | C13 | 177.8° | 179.8° |
| C9 | C8 | C15 | C16 | 177.7° | 179.7° |
| C9 | C8 | C7 | H7 | 2.4° | 0.0° |
| C8 | C9 | C10 | H10 | 2.2° | 0.0° |
| C8 | C9 | C14 | H14 | 2.2° | 0.3° |
| C9 | C8 | C15 | H15 | 2.4° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.5° |
| C10 | C9 | C8 | C15 | 45.8° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C14 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C14 | 0.0° | 0.2° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C9 | 0.0° | 0.5° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C14 | C9 | H14 | 180.0° | 179.5° |
| C14 | C13 | C12 | H12 | 179.9° | 179.8° |
| C8 | C15 | C16 | H15 | 180.0° | 179.7° |
| C8 | C15 | C16 | C5 | 0.0° | 0.6° |
| C15 | C8 | C9 | C14 | 132.0° | 179.7° |
| C15 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C16 | C5 | H16 | 180.0° | 179.4° |
| C2 | C17 | C18 | N25 | 180.0° | 179.8° |
| C2 | C17 | C18 | C19 | 180.0° | 180.0° |
| C2 | C17 | N25 | C24 | 180.0° | 179.7° |
| C2 | C17 | C18 | C22 | 0.0° | 0.0° |
| C17 | C2 | N3 | H3 | 0.0° | 0.3° |
| C17 | C18 | C19 | C22 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 180.0° | 180.0° |
| C17 | C18 | C22 | C21 | 180.0° | 180.0° |
| C17 | C18 | C19 | N23 | 0.0° | 0.0° |
| C18 | C17 | N25 | C24 | 0.0° | 0.5° |
| C17 | C18 | C22 | H22 | 0.0° | 0.0° |
| C18 | C19 | N20 | N23 | 179.9° | 180.0° |
| C18 | C19 | N20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C22 | C21 | 0.0° | 0.0° |
| C18 | C19 | N23 | C24 | 0.0° | 0.0° |
| C19 | C18 | C17 | N25 | 0.0° | 0.2° |
| C18 | C19 | N20 | H20 | 180.0° | 180.0° |
| C19 | C18 | C22 | H22 | 179.9° | 180.0° |
| C19 | N20 | C21 | H20 | 180.0° | 180.0° |
| C19 | N20 | C21 | C22 | 0.0° | 0.0° |
| N20 | C19 | N23 | C24 | 180.0° | 180.0° |
| N20 | C19 | C18 | C22 | 0.0° | 0.0° |
| C19 | N20 | C21 | H21 | 180.0° | 179.9° |
| N20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C21 | N20 | C19 | N23 | 180.0° | 180.0° |
| N20 | C21 | C22 | C18 | 0.0° | 0.0° |
| N20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C22 | C18 | H22 | 180.0° | 180.0° |
| C22 | C21 | N20 | H20 | 180.0° | 180.0° |
| C19 | N23 | C24 | N25 | 0.0° | 0.3° |
| N23 | C19 | C18 | C22 | 180.0° | 180.0° |
| N23 | C19 | N20 | H20 | 0.0° | 0.0° |
| C19 | N23 | C24 | H24 | 180.0° | 180.0° |
| N23 | C24 | N25 | H24 | 180.0° | 179.7° |
| N23 | C24 | N25 | C17 | 0.0° | 0.6° |
| C16 | C5 | C4 | H4A | 143.2° | 149.8° |
| C16 | C5 | C4 | H4B | 24.2° | 29.7° |
| C16 | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | C16 | C15 | H15 | 180.0° | 179.7° |
| C14 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C14 | C13 | H13 | 179.9° | 179.7° |
| N25 | C17 | C18 | C22 | 180.0° | 179.7° |
| C17 | N25 | C24 | H24 | 180.0° | 179.8° |
| C18 | C22 | C21 | H21 | 180.0° | 180.0° |
| H3 | N3 | C4 | H4A | 118.1° | 120.0° |
| H3 | N3 | C4 | H4B | 122.9° | 120.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.2° |
| H15 | C15 | C16 | H16 | 0.0° | 0.3° |
| H20 | N20 | C21 | H21 | 0.0° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.1° |
