A1EPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.44Å | |
| C7 | C8 | doub | 1.36Å | 1.34Å | |
| C8 | C9 | sing | 1.41Å | 1.45Å | |
| C9 | O10 | sing | 1.34Å | 1.38Å | |
| O10 | C4 | sing | 1.35Å | 1.38Å | |
| C9 | O11 | doub | 1.22Å | 1.20Å | |
| C3 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.33Å | 1.33Å | |
| C14 | C15 | sing | 1.47Å | 1.49Å | |
| C15 | N16 | sing | 1.35Å | 1.34Å | |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| N16 | C20 | sing | 1.46Å | 1.47Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C15 | O23 | doub | 1.22Å | 1.22Å | |
| C14 | C24 | sing | 1.51Å | 1.50Å | |
| C2 | O25 | sing | 1.36Å | 1.37Å | |
| O25 | C26 | sing | 1.43Å | 1.42Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24C | sing | 1.09Å | 1.10Å | |
| C26 | H26C | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22C | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C19 | H19C | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | HC13 | sing | 1.08Å | 1.08Å | |
| C8 | HC8 | sing | 1.08Å | 1.08Å | |
| C7 | HC7 | sing | 1.08Å | 1.08Å | |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C1 | HC1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.3° | 120.5° |
| C2 | C1 | C6 | 119.7° | 120.4° |
| C1 | C2 | O25 | 123.8° | 119.7° |
| C2 | C1 | HC1 | 120.2° | 119.8° |
| C2 | C3 | C4 | 117.0° | 119.8° |
| C2 | C3 | C12 | 122.2° | 120.1° |
| C3 | C2 | O25 | 114.9° | 119.8° |
| C3 | C4 | C5 | 123.1° | 119.4° |
| C3 | C4 | O10 | 115.9° | 120.7° |
| C4 | C3 | C12 | 120.8° | 120.1° |
| C4 | C5 | C6 | 117.8° | 120.0° |
| C4 | C5 | C7 | 117.7° | 119.0° |
| C5 | C4 | O10 | 121.0° | 119.9° |
| C5 | C6 | C1 | 121.1° | 119.8° |
| C6 | C5 | C7 | 124.5° | 121.0° |
| C5 | C6 | HC6 | 119.5° | 120.1° |
| C1 | C6 | HC6 | 119.5° | 120.1° |
| C6 | C1 | HC1 | 120.1° | 119.8° |
| C5 | C7 | C8 | 120.5° | 118.2° |
| C5 | C7 | HC7 | 119.8° | 120.9° |
| C7 | C8 | C9 | 121.6° | 119.8° |
| C7 | C8 | HC8 | 119.2° | 120.1° |
| C8 | C7 | HC7 | 119.8° | 120.9° |
| C8 | C9 | O10 | 116.8° | 121.6° |
| C8 | C9 | O11 | 126.7° | 119.2° |
| C9 | C8 | HC8 | 119.2° | 120.0° |
| C9 | O10 | C4 | 122.4° | 121.5° |
| O10 | C9 | O11 | 116.6° | 119.2° |
| C3 | C12 | C13 | 111.7° | 109.5° |
| C3 | C12 | H12B | 108.9° | 109.5° |
| C3 | C12 | H12A | 108.9° | 109.5° |
| C12 | C13 | C14 | 126.1° | 120.0° |
| C13 | C12 | H12B | 108.9° | 109.4° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| C12 | C13 | HC13 | 116.9° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | C24 | 124.6° | 120.0° |
| C14 | C13 | HC13 | 117.0° | 120.0° |
| C14 | C15 | N16 | 119.7° | 120.0° |
| C14 | C15 | O23 | 119.3° | 120.0° |
| C15 | C14 | C24 | 115.3° | 120.0° |
| C15 | N16 | C17 | 123.5° | 119.9° |
| C15 | N16 | C20 | 120.1° | 120.0° |
| N16 | C15 | O23 | 121.0° | 120.0° |
| N16 | C17 | C18 | 113.3° | 109.5° |
| C17 | N16 | C20 | 116.3° | 120.0° |
| N16 | C17 | H17A | 108.5° | 109.5° |
| N16 | C17 | H17B | 108.5° | 109.5° |
| C17 | C18 | C19 | 110.7° | 109.5° |
| C18 | C17 | H17A | 108.5° | 109.5° |
| C18 | C17 | H17B | 108.5° | 109.5° |
| C17 | C18 | H18B | 109.2° | 109.5° |
| C17 | C18 | H18A | 109.1° | 109.5° |
| C19 | C18 | H18B | 109.2° | 109.5° |
| C19 | C18 | H18A | 109.2° | 109.4° |
| C18 | C19 | H19B | 109.5° | 109.5° |
| C18 | C19 | H19C | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.5° | 109.5° |
| N16 | C20 | C21 | 112.5° | 109.5° |
| N16 | C20 | H20A | 108.7° | 109.5° |
| N16 | C20 | H20B | 108.7° | 109.5° |
| C20 | C21 | C22 | 112.9° | 109.5° |
| C21 | C20 | H20A | 108.7° | 109.5° |
| C21 | C20 | H20B | 108.7° | 109.5° |
| C20 | C21 | H21A | 108.6° | 109.4° |
| C20 | C21 | H21B | 108.6° | 109.5° |
| C21 | C22 | H22A | 109.5° | 109.4° |
| C21 | C22 | H22C | 109.5° | 109.5° |
| C21 | C22 | H22B | 109.5° | 109.5° |
| C22 | C21 | H21A | 108.6° | 109.4° |
| C22 | C21 | H21B | 108.6° | 109.4° |
| C14 | C24 | H24B | 109.5° | 109.4° |
| C14 | C24 | H24A | 109.5° | 109.4° |
| C14 | C24 | H24C | 109.5° | 109.5° |
| C2 | O25 | C26 | 117.4° | 117.0° |
| O25 | C26 | H26C | 109.5° | 109.4° |
| O25 | C26 | H26B | 109.4° | 109.5° |
| O25 | C26 | H26A | 109.5° | 109.5° |
| H24B | C24 | H24A | 109.5° | 109.5° |
| H24B | C24 | H24C | 109.5° | 109.5° |
| H24A | C24 | H24C | 109.5° | 109.5° |
| H26C | C26 | H26B | 109.5° | 109.5° |
| H26C | C26 | H26A | 109.5° | 109.5° |
| H26B | C26 | H26A | 109.5° | 109.5° |
| H22A | C22 | H22C | 109.4° | 109.4° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H22C | C22 | H22B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.4° | 109.4° |
| H18B | C18 | H18A | 109.5° | 109.5° |
| H19B | C19 | H19C | 109.4° | 109.5° |
| H19B | C19 | H19A | 109.5° | 109.5° |
| H19C | C19 | H19A | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H12B | C12 | H12A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O25 | 178.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | HC1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C12 | 179.0° | 179.9° |
| C1 | C2 | O25 | C26 | 0.5° | 0.0° |
| C2 | C1 | C6 | HC6 | 179.5° | 180.0° |
| C2 | C3 | C4 | C12 | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C2 | C3 | C4 | O10 | 179.1° | 179.8° |
| C2 | C3 | C12 | C13 | 100.5° | 90.0° |
| C3 | C2 | O25 | C26 | 178.3° | 179.9° |
| C2 | C3 | C12 | H12B | 19.8° | 29.9° |
| C2 | C3 | C12 | H12A | 139.2° | 150.0° |
| C3 | C2 | C1 | HC1 | 179.8° | 179.9° |
| C3 | C4 | C5 | O10 | 179.5° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | O10 | C9 | 179.9° | 179.7° |
| C4 | C3 | C12 | C13 | 78.1° | 90.0° |
| C4 | C3 | C2 | O25 | 178.6° | 180.0° |
| C4 | C3 | C12 | H12B | 161.5° | 150.1° |
| C4 | C3 | C12 | H12A | 42.2° | 30.0° |
| C4 | C5 | C6 | C7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C7 | C8 | 0.4° | 0.0° |
| C5 | C4 | O10 | C9 | 0.4° | 0.5° |
| C5 | C4 | C3 | C12 | 179.2° | 180.0° |
| C4 | C5 | C7 | HC7 | 179.6° | 180.0° |
| C4 | C5 | C6 | HC6 | 179.6° | 180.0° |
| C5 | C6 | C1 | HC6 | 180.0° | 180.0° |
| C6 | C5 | C7 | C8 | 179.6° | 179.9° |
| C6 | C5 | C4 | O10 | 179.4° | 179.7° |
| C6 | C5 | C7 | HC7 | 0.4° | 0.0° |
| C5 | C6 | C1 | HC1 | 179.5° | 180.0° |
| C1 | C6 | C5 | C7 | 179.6° | 180.0° |
| C6 | C1 | C2 | O25 | 179.0° | 180.0° |
| C5 | C7 | C8 | HC7 | 180.0° | 179.9° |
| C5 | C7 | C8 | C9 | 0.0° | 0.1° |
| C7 | C5 | C4 | O10 | 0.6° | 0.2° |
| C5 | C7 | C8 | HC8 | 179.9° | 179.7° |
| C7 | C5 | C6 | HC6 | 0.4° | 0.0° |
| C7 | C8 | C9 | HC8 | 180.0° | 179.6° |
| C7 | C8 | C9 | O10 | 0.2° | 0.3° |
| C7 | C8 | C9 | O11 | 179.5° | 179.7° |
| C8 | C9 | O10 | O11 | 179.4° | 180.0° |
| C8 | C9 | O10 | C4 | 0.1° | 0.5° |
| C9 | C8 | C7 | HC7 | 180.0° | 180.0° |
| O10 | C9 | C8 | HC8 | 179.7° | 179.9° |
| C4 | O10 | C9 | O11 | 179.4° | 179.5° |
| O10 | C4 | C3 | C12 | 0.4° | 0.2° |
| O11 | C9 | C8 | HC8 | 0.4° | 0.1° |
| C3 | C12 | C13 | H12B | 120.4° | 119.9° |
| C3 | C12 | C13 | H12A | 120.3° | 120.1° |
| C3 | C12 | C13 | C14 | 99.3° | 125.9° |
| C12 | C3 | C2 | O25 | 0.1° | 0.0° |
| C3 | C12 | H12B | H12A | 119.0° | 120.1° |
| C3 | C12 | C13 | HC13 | 80.7° | 54.0° |
| C12 | C13 | C14 | HC13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 168.8° | 176.1° |
| C12 | C13 | C14 | C24 | 6.4° | 3.9° |
| C13 | C12 | H12B | H12A | 119.0° | 120.0° |
| C13 | C14 | C15 | C24 | 175.7° | 180.0° |
| C13 | C14 | C15 | N16 | 72.3° | 82.6° |
| C13 | C14 | C15 | O23 | 108.9° | 97.5° |
| C13 | C14 | C24 | H24B | 180.0° | 55.2° |
| C13 | C14 | C24 | H24A | 60.0° | 175.2° |
| C13 | C14 | C24 | H24C | 60.0° | 64.8° |
| C14 | C13 | C12 | H12B | 21.0° | 114.2° |
| C14 | C13 | C12 | H12A | 140.4° | 5.8° |
| C14 | C15 | N16 | O23 | 178.8° | 180.0° |
| C14 | C15 | N16 | C17 | 2.4° | 175.3° |
| C14 | C15 | N16 | C20 | 175.1° | 4.7° |
| C15 | C14 | C24 | H24B | 4.6° | 124.8° |
| C15 | C14 | C24 | H24A | 115.4° | 4.9° |
| C15 | C14 | C24 | H24C | 124.5° | 115.1° |
| C15 | C14 | C13 | HC13 | 11.2° | 3.9° |
| C15 | N16 | C17 | C20 | 177.6° | 180.0° |
| C15 | N16 | C17 | C18 | 103.4° | 90.0° |
| C15 | N16 | C20 | C21 | 106.3° | 94.7° |
| N16 | C15 | C14 | C24 | 103.4° | 97.4° |
| C15 | N16 | C17 | H17A | 17.2° | 30.0° |
| C15 | N16 | C17 | H17B | 136.1° | 150.0° |
| C15 | N16 | C20 | H20A | 14.1° | 25.3° |
| C15 | N16 | C20 | H20B | 133.2° | 145.3° |
| N16 | C17 | C18 | H17A | 120.6° | 120.0° |
| N16 | C17 | C18 | H17B | 120.6° | 120.0° |
| N16 | C17 | C18 | C19 | 168.2° | 179.9° |
| C17 | N16 | C20 | C21 | 71.4° | 85.3° |
| C17 | N16 | C15 | O23 | 178.7° | 4.6° |
| N16 | C17 | H17A | H17B | 118.2° | 120.0° |
| N16 | C17 | C18 | H18B | 48.0° | 60.0° |
| N16 | C17 | C18 | H18A | 71.7° | 60.0° |
| C17 | N16 | C20 | H20A | 168.2° | 154.7° |
| C17 | N16 | C20 | H20B | 49.1° | 34.7° |
| C17 | C18 | C19 | H18B | 120.2° | 120.0° |
| C17 | C18 | C19 | H18A | 120.2° | 120.0° |
| C18 | C17 | N16 | C20 | 79.0° | 90.0° |
| C18 | C17 | H17A | H17B | 118.3° | 120.0° |
| C17 | C18 | H18B | H18A | 119.4° | 120.0° |
| C17 | C18 | C19 | H19B | 180.0° | 60.0° |
| C17 | C18 | C19 | H19C | 60.0° | 180.0° |
| C17 | C18 | C19 | H19A | 60.0° | 60.0° |
| C19 | C18 | C17 | H17A | 71.2° | 60.0° |
| C19 | C18 | C17 | H17B | 47.6° | 60.0° |
| C19 | C18 | H18B | H18A | 119.4° | 120.0° |
| C18 | C19 | H19B | H19C | 120.0° | 120.0° |
| C18 | C19 | H19B | H19A | 120.0° | 120.0° |
| C18 | C19 | H19C | H19A | 120.0° | 120.0° |
| N16 | C20 | C21 | H20A | 120.4° | 120.0° |
| N16 | C20 | C21 | H20B | 120.5° | 120.1° |
| N16 | C20 | C21 | C22 | 94.9° | 180.0° |
| C20 | N16 | C15 | O23 | 3.7° | 175.4° |
| C20 | N16 | C17 | H17A | 160.4° | 150.0° |
| C20 | N16 | C17 | H17B | 41.6° | 30.0° |
| N16 | C20 | H20A | H20B | 118.6° | 120.0° |
| N16 | C20 | C21 | H21A | 144.6° | 60.1° |
| N16 | C20 | C21 | H21B | 25.6° | 60.0° |
| C20 | C21 | C22 | H21A | 120.5° | 120.0° |
| C20 | C21 | C22 | H21B | 120.5° | 120.0° |
| C20 | C21 | C22 | H22A | 180.0° | 60.0° |
| C20 | C21 | C22 | H22C | 60.0° | 60.0° |
| C20 | C21 | C22 | H22B | 60.0° | 180.0° |
| C21 | C20 | H20A | H20B | 118.6° | 120.0° |
| C20 | C21 | H21A | H21B | 118.4° | 120.1° |
| C21 | C22 | H22A | H22C | 120.0° | 120.0° |
| C21 | C22 | H22A | H22B | 120.0° | 120.0° |
| C21 | C22 | H22C | H22B | 120.0° | 120.0° |
| C22 | C21 | C20 | H20A | 25.6° | 60.0° |
| C22 | C21 | C20 | H20B | 144.7° | 59.9° |
| C22 | C21 | H21A | H21B | 118.4° | 120.0° |
| O23 | C15 | C14 | C24 | 75.4° | 82.6° |
| C14 | C24 | H24B | H24A | 120.0° | 119.9° |
| C14 | C24 | H24B | H24C | 120.0° | 120.0° |
| C14 | C24 | H24A | H24C | 120.0° | 120.0° |
| C24 | C14 | C13 | HC13 | 173.5° | 176.1° |
| C2 | O25 | C26 | H26C | 180.0° | 180.0° |
| C2 | O25 | C26 | H26B | 60.0° | 60.0° |
| C2 | O25 | C26 | H26A | 60.0° | 60.0° |
| O25 | C2 | C1 | HC1 | 1.0° | 0.0° |
| O25 | C26 | H26C | H26B | 120.0° | 120.0° |
| O25 | C26 | H26C | H26A | 120.0° | 120.0° |
| O25 | C26 | H26B | H26A | 120.0° | 120.0° |
| H24B | C24 | H24A | H24C | 120.0° | 120.0° |
| H26C | C26 | H26B | H26A | 120.0° | 120.0° |
| H22A | C22 | H22C | H22B | 120.0° | 120.0° |
| H22A | C22 | C21 | H21A | 59.5° | 60.0° |
| H22A | C22 | C21 | H21B | 59.4° | 180.0° |
| H22C | C22 | C21 | H21A | 179.5° | 180.0° |
| H22C | C22 | C21 | H21B | 60.6° | 60.0° |
| H22B | C22 | C21 | H21A | 60.5° | 60.0° |
| H22B | C22 | C21 | H21B | 179.5° | 60.0° |
| H17A | C17 | C18 | H18B | 168.6° | 60.0° |
| H17A | C17 | C18 | H18A | 48.9° | 180.0° |
| H17B | C17 | C18 | H18B | 72.6° | NaN° |
| H17B | C17 | C18 | H18A | 167.8° | 60.0° |
| H18B | C18 | C19 | H19B | 59.8° | 60.0° |
| H18B | C18 | C19 | H19C | 179.8° | 60.0° |
| H18B | C18 | C19 | H19A | 60.2° | 180.0° |
| H18A | C18 | C19 | H19B | 59.8° | 180.0° |
| H18A | C18 | C19 | H19C | 60.2° | 60.0° |
| H18A | C18 | C19 | H19A | 179.9° | 60.0° |
| H19B | C19 | H19C | H19A | 120.0° | 120.0° |
| H20A | C20 | C21 | H21A | 94.9° | 179.9° |
| H20A | C20 | C21 | H21B | 146.1° | 60.0° |
| H20B | C20 | C21 | H21A | 24.2° | 60.0° |
| H20B | C20 | C21 | H21B | 94.8° | 179.9° |
| H12B | C12 | C13 | HC13 | 158.9° | 65.9° |
| H12A | C12 | C13 | HC13 | 39.6° | 174.1° |
| HC8 | C8 | C7 | HC7 | 0.1° | 0.4° |
| HC6 | C6 | C1 | HC1 | 0.5° | 0.0° |
