A1AB6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C5 | sing | 1.51Å | 1.53Å | |
| C3 | N6 | sing | 1.46Å | 1.45Å | |
| C4 | N7 | sing | 1.46Å | 1.45Å | |
| C5 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.34Å | 1.33Å | Aromatic |
| N7 | N9 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | N10 | doub | 1.31Å | 1.31Å | Aromatic |
| N9 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | F18 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | F16 | sing | 1.35Å | 1.35Å | |
| C15 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| N6 | C19 | sing | 1.35Å | 1.33Å | |
| C19 | C20 | sing | 1.48Å | 1.49Å | |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | O26 | doub | 1.22Å | 1.22Å | |
| C23 | C27 | sing | 1.48Å | 1.48Å | |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | O33 | sing | 1.36Å | 1.41Å | |
| O33 | C34 | sing | 1.43Å | 1.34Å | |
| C34 | F35 | sing | 1.40Å | 1.33Å | |
| C34 | F36 | sing | 1.40Å | 1.32Å | |
| C34 | F37 | sing | 1.40Å | 1.32Å | |
| C4 | HC4B | sing | 1.09Å | 1.10Å | |
| C4 | HC4A | sing | 1.09Å | 1.10Å | |
| C8 | HC8 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C14 | HC14 | sing | 1.08Å | 1.08Å | |
| C17 | HC17 | sing | 1.08Å | 1.08Å | |
| C21 | HC21 | sing | 1.08Å | 1.08Å | |
| C22 | HC22 | sing | 1.08Å | 1.08Å | |
| C24 | HC24 | sing | 1.08Å | 1.08Å | |
| C25 | HC25 | sing | 1.08Å | 1.08Å | |
| C28 | HC28 | sing | 1.08Å | 1.08Å | |
| C29 | HC29 | sing | 1.08Å | 1.08Å | |
| C3 | HC3A | sing | 1.09Å | 1.10Å | |
| C3 | HC3B | sing | 1.09Å | 1.10Å | |
| C31 | HC31 | sing | 1.08Å | 1.08Å | |
| C32 | HC32 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 107.5° | 109.5° |
| O1 | C2 | C4 | 107.6° | 109.4° |
| O1 | C2 | C5 | 110.2° | 109.4° |
| C2 | O1 | HO1 | 109.5° | 114.0° |
| C3 | C2 | C4 | 113.2° | 109.5° |
| C3 | C2 | C5 | 109.0° | 109.5° |
| C2 | C3 | N6 | 114.0° | 109.5° |
| C2 | C3 | HC3A | 108.3° | 109.5° |
| C2 | C3 | HC3B | 108.3° | 109.4° |
| C4 | C2 | C5 | 109.3° | 109.5° |
| C2 | C4 | N7 | 111.5° | 109.5° |
| C2 | C4 | HC4B | 109.0° | 109.5° |
| C2 | C4 | HC4A | 108.9° | 109.5° |
| C2 | C5 | C12 | 120.8° | 120.0° |
| C2 | C5 | C13 | 123.0° | 120.0° |
| C3 | N6 | C19 | 121.0° | 120.0° |
| C3 | N6 | HN6 | 119.5° | 120.0° |
| N6 | C3 | HC3A | 108.3° | 109.5° |
| N6 | C3 | HC3B | 108.3° | 109.5° |
| C4 | N7 | C8 | 129.4° | 126.8° |
| C4 | N7 | N9 | 121.2° | 126.8° |
| N7 | C4 | HC4B | 108.9° | 109.5° |
| N7 | C4 | HC4A | 108.9° | 109.5° |
| C12 | C5 | C13 | 116.2° | 120.0° |
| C5 | C12 | C14 | 121.9° | 120.0° |
| C5 | C12 | HC12 | 119.0° | 120.0° |
| C5 | C13 | C17 | 124.0° | 119.9° |
| C5 | C13 | F18 | 118.8° | 120.0° |
| C8 | N7 | N9 | 109.3° | 106.3° |
| N7 | C8 | N10 | 111.0° | 108.1° |
| N7 | C8 | HC8 | 124.5° | 126.0° |
| N7 | N9 | C11 | 102.2° | 106.8° |
| C8 | N10 | C11 | 102.2° | 109.8° |
| N10 | C8 | HC8 | 124.5° | 125.9° |
| N9 | C11 | N10 | 115.3° | 109.0° |
| N9 | C11 | HC11 | 122.4° | 125.5° |
| N10 | C11 | HC11 | 122.4° | 125.5° |
| C12 | C14 | C15 | 118.2° | 120.0° |
| C14 | C12 | HC12 | 119.1° | 120.0° |
| C12 | C14 | HC14 | 120.9° | 120.0° |
| C17 | C13 | F18 | 117.2° | 120.0° |
| C13 | C17 | C15 | 116.6° | 120.0° |
| C13 | C17 | HC17 | 121.7° | 120.0° |
| C14 | C15 | F16 | 118.7° | 120.0° |
| C14 | C15 | C17 | 123.1° | 119.9° |
| C15 | C14 | HC14 | 120.9° | 120.0° |
| F16 | C15 | C17 | 118.2° | 120.1° |
| C15 | C17 | HC17 | 121.7° | 120.0° |
| N6 | C19 | C20 | 118.4° | 120.0° |
| N6 | C19 | O26 | 121.3° | 120.0° |
| C19 | N6 | HN6 | 119.5° | 120.0° |
| C19 | C20 | C21 | 130.8° | 120.0° |
| C19 | C20 | C25 | 110.6° | 120.0° |
| C20 | C19 | O26 | 120.3° | 120.0° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C21 | C20 | C25 | 118.6° | 119.9° |
| C20 | C21 | HC21 | 119.7° | 120.0° |
| C21 | C22 | C23 | 121.0° | 120.1° |
| C22 | C21 | HC21 | 119.8° | 120.0° |
| C21 | C22 | HC22 | 119.5° | 120.0° |
| C22 | C23 | C24 | 117.8° | 120.0° |
| C22 | C23 | C27 | 122.1° | 120.0° |
| C23 | C22 | HC22 | 119.5° | 119.9° |
| C23 | C24 | C25 | 121.3° | 120.1° |
| C24 | C23 | C27 | 120.1° | 120.0° |
| C23 | C24 | HC24 | 119.4° | 120.0° |
| C24 | C25 | C20 | 120.8° | 119.9° |
| C25 | C24 | HC24 | 119.3° | 120.0° |
| C24 | C25 | HC25 | 119.6° | 120.0° |
| C20 | C25 | HC25 | 119.6° | 120.0° |
| C23 | C27 | C28 | 121.7° | 120.1° |
| C23 | C27 | C32 | 120.4° | 120.0° |
| C27 | C28 | C29 | 121.1° | 119.9° |
| C28 | C27 | C32 | 117.9° | 119.9° |
| C27 | C28 | HC28 | 119.4° | 120.1° |
| C28 | C29 | C30 | 119.8° | 120.1° |
| C29 | C28 | HC28 | 119.4° | 120.1° |
| C28 | C29 | HC29 | 120.1° | 119.9° |
| C29 | C30 | C31 | 120.1° | 120.1° |
| C29 | C30 | O33 | 122.9° | 119.9° |
| C30 | C29 | HC29 | 120.1° | 120.0° |
| C30 | C31 | C32 | 119.7° | 120.1° |
| C31 | C30 | O33 | 117.1° | 119.9° |
| C30 | C31 | HC31 | 120.1° | 119.9° |
| C31 | C32 | C27 | 121.4° | 119.9° |
| C32 | C31 | HC31 | 120.2° | 120.0° |
| C31 | C32 | HC32 | 119.3° | 120.0° |
| C27 | C32 | HC32 | 119.3° | 120.0° |
| C30 | O33 | C34 | 117.1° | 117.0° |
| O33 | C34 | F35 | 113.5° | 109.5° |
| O33 | C34 | F36 | 110.0° | 109.5° |
| O33 | C34 | F37 | 111.4° | 109.4° |
| F35 | C34 | F36 | 107.3° | 109.5° |
| F35 | C34 | F37 | 106.8° | 109.4° |
| F36 | C34 | F37 | 107.4° | 109.5° |
| HC4B | C4 | HC4A | 109.5° | 109.4° |
| HC3A | C3 | HC3B | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C4 | 118.7° | 120.0° |
| O1 | C2 | C3 | C5 | 119.4° | 120.0° |
| O1 | C2 | C4 | C5 | 119.7° | 119.9° |
| O1 | C2 | C3 | N6 | 67.9° | 65.0° |
| O1 | C2 | C4 | N7 | 63.1° | 65.0° |
| O1 | C2 | C5 | C12 | 8.8° | 0.0° |
| O1 | C2 | C5 | C13 | 172.6° | 179.8° |
| O1 | C2 | C4 | HC4B | 176.6° | 175.0° |
| O1 | C2 | C4 | HC4A | 57.1° | 55.1° |
| O1 | C2 | C3 | HC3A | 171.4° | 175.0° |
| O1 | C2 | C3 | HC3B | 52.7° | 55.1° |
| C3 | C2 | C4 | C5 | 121.7° | 120.1° |
| C2 | C3 | N6 | HC3A | 120.7° | 120.0° |
| C2 | C3 | N6 | HC3B | 120.7° | 120.0° |
| C3 | C2 | C4 | N7 | 178.3° | 175.0° |
| C3 | C2 | C5 | C12 | 108.9° | 120.0° |
| C3 | C2 | C5 | C13 | 69.7° | 59.7° |
| C2 | C3 | N6 | C19 | 96.6° | 180.0° |
| C3 | C2 | C4 | HC4B | 58.0° | 55.0° |
| C3 | C2 | C4 | HC4A | 61.4° | 64.9° |
| C2 | C3 | N6 | HN6 | 83.4° | 0.0° |
| C2 | C3 | HC3A | HC3B | 117.9° | 119.9° |
| C3 | C2 | O1 | HO1 | 180.0° | 60.0° |
| C4 | C2 | C3 | N6 | 50.7° | 55.0° |
| C2 | C4 | N7 | HC4B | 120.3° | 120.0° |
| C2 | C4 | N7 | HC4A | 120.3° | 120.0° |
| C4 | C2 | C5 | C12 | 126.9° | 120.0° |
| C4 | C2 | C5 | C13 | 54.5° | 60.3° |
| C2 | C4 | N7 | C8 | 62.5° | 125.0° |
| C2 | C4 | N7 | N9 | 114.1° | 55.0° |
| C2 | C4 | HC4B | HC4A | 119.1° | 120.0° |
| C4 | C2 | C3 | HC3A | 70.0° | 65.1° |
| C4 | C2 | C3 | HC3B | 171.4° | 175.0° |
| C4 | C2 | O1 | HO1 | 57.8° | 180.0° |
| C5 | C2 | C3 | N6 | 172.6° | 175.0° |
| C5 | C2 | C4 | N7 | 56.6° | 55.0° |
| C2 | C5 | C12 | C13 | 178.7° | 179.7° |
| C2 | C5 | C12 | C14 | 177.8° | 180.0° |
| C2 | C5 | C13 | C17 | 179.0° | 180.0° |
| C2 | C5 | C13 | F18 | 1.1° | 0.0° |
| C5 | C2 | C4 | HC4B | 63.7° | 65.1° |
| C5 | C2 | C4 | HC4A | 176.8° | 175.0° |
| C2 | C5 | C12 | HC12 | 2.2° | 0.1° |
| C5 | C2 | C3 | HC3A | 51.9° | 55.0° |
| C5 | C2 | C3 | HC3B | 66.7° | 64.9° |
| C5 | C2 | O1 | HO1 | 61.3° | 60.1° |
| C3 | N6 | C19 | HN6 | 180.0° | 180.0° |
| C3 | N6 | C19 | C20 | 174.1° | 180.0° |
| C3 | N6 | C19 | O26 | 5.0° | 0.0° |
| N6 | C3 | HC3A | HC3B | 117.9° | 120.0° |
| C4 | N7 | C8 | N9 | 176.9° | 180.0° |
| C4 | N7 | C8 | N10 | 176.1° | 180.0° |
| C4 | N7 | N9 | C11 | 176.6° | 180.0° |
| N7 | C4 | HC4B | HC4A | 119.1° | 120.0° |
| C4 | N7 | C8 | HC8 | 4.0° | 0.0° |
| C5 | C12 | C14 | HC12 | 180.0° | 180.0° |
| C12 | C5 | C13 | C17 | 0.4° | 0.3° |
| C12 | C5 | C13 | F18 | 177.5° | 179.7° |
| C5 | C12 | C14 | C15 | 1.7° | 0.1° |
| C5 | C12 | C14 | HC14 | 178.4° | 180.0° |
| C13 | C5 | C12 | C14 | 0.9° | 0.2° |
| C5 | C13 | C17 | F18 | 177.9° | 180.0° |
| C5 | C13 | C17 | C15 | 0.8° | 0.0° |
| C13 | C5 | C12 | HC12 | 179.1° | 179.8° |
| C5 | C13 | C17 | HC17 | 179.2° | 180.0° |
| N7 | C8 | N10 | HC8 | 180.0° | 180.0° |
| C8 | N7 | N9 | C11 | 0.6° | 0.0° |
| N7 | C8 | N10 | C11 | 0.7° | 0.0° |
| C8 | N7 | C4 | HC4B | 177.2° | 5.0° |
| C8 | N7 | C4 | HC4A | 57.8° | 115.0° |
| N9 | N7 | C8 | N10 | 0.9° | 0.0° |
| N7 | N9 | C11 | N10 | 0.2° | 0.0° |
| N9 | N7 | C4 | HC4B | 6.2° | 175.0° |
| N9 | N7 | C4 | HC4A | 125.6° | 65.1° |
| N9 | N7 | C8 | HC8 | 179.1° | 180.0° |
| N7 | N9 | C11 | HC11 | 179.8° | 180.0° |
| C8 | N10 | C11 | N9 | 0.3° | 0.0° |
| C8 | N10 | C11 | HC11 | 179.7° | 180.0° |
| N9 | C11 | N10 | HC11 | 180.0° | 180.0° |
| C11 | N10 | C8 | HC8 | 179.3° | 180.0° |
| C12 | C14 | C15 | HC14 | 180.0° | 179.9° |
| C12 | C14 | C15 | F16 | 176.5° | 180.0° |
| C12 | C14 | C15 | C17 | 1.2° | 0.4° |
| C13 | C17 | C15 | C14 | 0.1° | 0.3° |
| C13 | C17 | C15 | F16 | 177.6° | 180.0° |
| C13 | C17 | C15 | HC17 | 180.0° | 180.0° |
| F18 | C13 | C17 | C15 | 177.1° | 180.0° |
| F18 | C13 | C17 | HC17 | 2.9° | 0.0° |
| C14 | C15 | F16 | C17 | 177.8° | 179.6° |
| C15 | C14 | C12 | HC12 | 178.4° | 179.9° |
| C14 | C15 | C17 | HC17 | 180.0° | 179.6° |
| F16 | C15 | C14 | HC14 | 3.5° | 0.1° |
| F16 | C15 | C17 | HC17 | 2.3° | 0.0° |
| C17 | C15 | C14 | HC14 | 178.8° | 179.7° |
| N6 | C19 | C20 | O26 | 179.1° | 180.0° |
| N6 | C19 | C20 | C21 | 4.8° | 179.9° |
| N6 | C19 | C20 | C25 | 178.4° | 0.3° |
| C19 | N6 | C3 | HC3A | 24.1° | 60.0° |
| C19 | N6 | C3 | HC3B | 142.7° | 60.0° |
| C19 | C20 | C21 | C25 | 176.6° | 179.8° |
| C19 | C20 | C21 | C22 | 175.3° | 180.0° |
| C19 | C20 | C25 | C24 | 176.4° | 179.8° |
| C20 | C19 | N6 | HN6 | 5.9° | 0.0° |
| C19 | C20 | C21 | HC21 | 4.7° | 0.0° |
| C19 | C20 | C25 | HC25 | 3.6° | 0.2° |
| C20 | C21 | C22 | HC21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.9° | 0.1° |
| C21 | C20 | C25 | C24 | 0.9° | 0.5° |
| C21 | C20 | C19 | O26 | 174.3° | 0.0° |
| C20 | C21 | C22 | HC22 | 179.1° | 180.0° |
| C21 | C20 | C25 | HC25 | 179.1° | 180.0° |
| C21 | C22 | C23 | HC22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C22 | C21 | C20 | C25 | 1.3° | 0.2° |
| C21 | C22 | C23 | C27 | 178.5° | 180.0° |
| C22 | C23 | C24 | C27 | 178.6° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.2° |
| C22 | C23 | C27 | C28 | 16.3° | 180.0° |
| C22 | C23 | C27 | C32 | 163.6° | 0.3° |
| C23 | C22 | C21 | HC21 | 179.1° | 180.0° |
| C22 | C23 | C24 | HC24 | 179.7° | 180.0° |
| C23 | C24 | C25 | HC24 | 180.0° | 179.8° |
| C23 | C24 | C25 | C20 | 0.1° | 0.5° |
| C24 | C23 | C27 | C28 | 165.1° | 0.0° |
| C24 | C23 | C27 | C32 | 14.9° | 179.7° |
| C24 | C23 | C22 | HC22 | 179.9° | 180.0° |
| C23 | C24 | C25 | HC25 | 179.9° | 180.0° |
| C24 | C25 | C20 | HC25 | 180.0° | 179.5° |
| C25 | C24 | C23 | C27 | 178.9° | 179.8° |
| C25 | C20 | C19 | O26 | 2.5° | 179.8° |
| C25 | C20 | C21 | HC21 | 178.7° | 179.7° |
| C20 | C25 | C24 | HC24 | 179.9° | 179.7° |
| O26 | C19 | N6 | HN6 | 175.0° | 180.0° |
| C23 | C27 | C28 | C32 | 180.0° | 179.7° |
| C23 | C27 | C28 | C29 | 179.6° | 180.0° |
| C23 | C27 | C32 | C31 | 179.8° | 179.7° |
| C27 | C23 | C22 | HC22 | 1.5° | 0.0° |
| C27 | C23 | C24 | HC24 | 1.1° | 0.1° |
| C23 | C27 | C28 | HC28 | 0.4° | 0.1° |
| C23 | C27 | C32 | HC32 | 0.2° | 0.3° |
| C27 | C28 | C29 | HC28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.3° | 0.0° |
| C28 | C27 | C32 | C31 | 0.2° | 0.6° |
| C27 | C28 | C29 | HC29 | 179.7° | 180.0° |
| C28 | C27 | C32 | HC32 | 179.8° | 180.0° |
| C28 | C29 | C30 | HC29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C29 | C28 | C27 | C32 | 0.3° | 0.3° |
| C28 | C29 | C30 | O33 | 179.6° | 180.0° |
| C29 | C30 | C31 | O33 | 179.7° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.3° |
| C29 | C30 | O33 | C34 | 94.2° | 180.0° |
| C30 | C29 | C28 | HC28 | 179.7° | 180.0° |
| C29 | C30 | C31 | HC31 | 179.9° | 180.0° |
| C30 | C31 | C32 | HC31 | 180.0° | 179.7° |
| C30 | C31 | C32 | C27 | 0.0° | 0.6° |
| C31 | C30 | O33 | C34 | 85.5° | 0.1° |
| C31 | C30 | C29 | HC29 | 179.9° | 179.9° |
| C30 | C31 | C32 | HC32 | 180.0° | 180.0° |
| C31 | C32 | C27 | HC32 | 180.0° | 179.5° |
| C32 | C31 | C30 | O33 | 179.8° | 179.7° |
| C32 | C27 | C28 | HC28 | 179.7° | 179.8° |
| C27 | C32 | C31 | HC31 | 180.0° | 179.7° |
| C30 | O33 | C34 | F35 | 58.6° | 60.0° |
| C30 | O33 | C34 | F36 | 178.9° | 60.0° |
| C30 | O33 | C34 | F37 | 62.0° | 180.0° |
| O33 | C30 | C29 | HC29 | 0.4° | 0.0° |
| O33 | C30 | C31 | HC31 | 0.2° | 0.0° |
| O33 | C34 | F35 | F36 | 121.8° | 120.0° |
| O33 | C34 | F35 | F37 | 123.3° | 119.9° |
| O33 | C34 | F36 | F37 | 121.5° | 120.0° |
| F35 | C34 | F36 | F37 | 114.5° | 120.0° |
| HN6 | N6 | C3 | HC3A | 155.9° | 120.0° |
| HN6 | N6 | C3 | HC3B | 37.3° | 120.0° |
| HC12 | C12 | C14 | HC14 | 1.6° | 0.0° |
| HC21 | C21 | C22 | HC22 | 0.9° | 0.0° |
| HC24 | C24 | C25 | HC25 | 0.1° | 0.2° |
| HC28 | C28 | C29 | HC29 | 0.3° | 0.0° |
| HC31 | C31 | C32 | HC32 | 0.0° | 0.3° |
