A1DY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | N16 | doub | 1.31Å | 1.34Å | Aromatic |
| C27 | C33 | doub | 1.41Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.47Å | 1.49Å | |
| C33 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.46Å | 1.47Å | |
| C14 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C2 | sing | 1.47Å | 1.44Å | |
| C23 | N17 | sing | 1.40Å | 1.40Å | |
| C4 | N3 | sing | 1.39Å | 1.41Å | |
| C8 | C10 | sing | 1.51Å | 1.49Å | |
| C8 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C18 | N17 | sing | 1.35Å | 1.37Å | Aromatic |
| C32 | C31 | doub | 1.34Å | 1.34Å | |
| C31 | N30 | sing | 1.37Å | 1.37Å | |
| C28 | N30 | sing | 1.35Å | 1.39Å | |
| C28 | O29 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | F11 | sing | 1.40Å | 1.36Å | |
| C10 | F12 | sing | 1.40Å | 1.37Å | |
| C10 | F13 | sing | 1.40Å | 1.35Å | |
| C19 | F20 | sing | 1.40Å | 1.36Å | |
| C19 | F21 | sing | 1.40Å | 1.35Å | |
| C19 | F22 | sing | 1.40Å | 1.36Å | |
| N16 | N17 | sing | 1.40Å | 1.35Å | Aromatic |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H41 | sing | 1.08Å | 1.08Å | |
| C31 | H43 | sing | 1.08Å | 1.08Å | |
| C32 | H44 | sing | 1.08Å | 1.08Å | |
| C5 | H35 | sing | 1.08Å | 1.08Å | |
| C6 | H36 | sing | 1.08Å | 1.08Å | |
| C9 | H37 | sing | 1.08Å | 1.08Å | |
| N3 | H34 | sing | 0.97Å | 1.00Å | |
| N30 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 120.3° | 120.8° |
| C25 | C26 | C27 | 119.3° | 119.7° |
| C26 | C25 | H40 | 119.9° | 119.7° |
| C25 | C26 | H41 | 120.4° | 120.1° |
| C25 | C24 | C23 | 120.4° | 120.6° |
| C25 | C24 | H39 | 119.8° | 119.7° |
| C24 | C25 | H40 | 119.9° | 119.5° |
| C26 | C27 | C33 | 120.8° | 119.8° |
| C26 | C27 | C28 | 120.1° | 122.0° |
| C27 | C26 | H41 | 120.4° | 120.2° |
| C24 | C23 | C33 | 119.9° | 119.5° |
| C24 | C23 | N17 | 118.3° | 120.3° |
| C23 | C24 | H39 | 119.8° | 119.7° |
| C6 | C5 | C4 | 118.2° | 119.1° |
| C5 | C6 | N7 | 123.3° | 120.8° |
| C6 | C5 | H35 | 120.9° | 120.5° |
| C5 | C6 | H36 | 118.3° | 119.6° |
| C5 | C4 | C9 | 120.0° | 118.2° |
| C5 | C4 | N3 | 116.8° | 120.8° |
| C4 | C5 | H35 | 120.9° | 120.5° |
| C4 | C9 | C8 | 117.5° | 119.1° |
| C9 | C4 | N3 | 123.1° | 120.9° |
| C4 | C9 | H37 | 121.2° | 120.4° |
| C9 | C8 | C10 | 121.5° | 119.6° |
| C9 | C8 | N7 | 123.5° | 120.8° |
| C8 | C9 | H37 | 121.2° | 120.4° |
| C6 | N7 | C8 | 117.4° | 121.9° |
| N7 | C6 | H36 | 118.3° | 119.5° |
| C14 | C15 | N16 | 112.7° | 108.1° |
| C15 | C14 | C18 | 104.6° | 107.2° |
| C15 | C14 | C2 | 126.9° | 126.4° |
| C14 | C15 | H38 | 123.6° | 126.0° |
| C15 | N16 | N17 | 103.3° | 108.9° |
| N16 | C15 | H38 | 123.7° | 126.0° |
| C33 | C27 | C28 | 119.1° | 118.3° |
| C27 | C33 | C23 | 119.4° | 119.6° |
| C27 | C33 | C32 | 119.7° | 118.4° |
| C27 | C28 | N30 | 115.9° | 119.3° |
| C27 | C28 | O29 | 117.9° | 120.3° |
| C23 | C33 | C32 | 121.0° | 122.0° |
| C33 | C23 | N17 | 121.8° | 120.3° |
| C33 | C32 | C31 | 119.4° | 119.5° |
| C33 | C32 | H44 | 120.3° | 120.3° |
| C18 | C14 | C2 | 128.5° | 126.4° |
| C14 | C18 | C19 | 131.4° | 126.3° |
| C14 | C18 | N17 | 105.8° | 107.4° |
| C14 | C2 | N3 | 112.2° | 120.0° |
| C14 | C2 | O1 | 122.8° | 120.0° |
| C23 | N17 | C18 | 127.3° | 125.8° |
| C23 | N17 | N16 | 118.9° | 125.8° |
| C4 | N3 | C2 | 122.2° | 120.0° |
| C4 | N3 | H34 | 118.9° | 120.0° |
| C10 | C8 | N7 | 115.0° | 119.6° |
| C8 | C10 | F11 | 112.6° | 109.4° |
| C8 | C10 | F12 | 115.2° | 109.5° |
| C8 | C10 | F13 | 111.5° | 109.5° |
| C19 | C18 | N17 | 122.8° | 126.3° |
| C18 | C19 | F20 | 111.0° | 109.5° |
| C18 | C19 | F21 | 112.8° | 109.4° |
| C18 | C19 | F22 | 112.6° | 109.5° |
| C18 | N17 | N16 | 113.7° | 108.5° |
| C32 | C31 | N30 | 121.8° | 122.3° |
| C32 | C31 | H43 | 119.1° | 118.9° |
| C31 | C32 | H44 | 120.3° | 120.2° |
| C31 | N30 | C28 | 124.2° | 122.2° |
| N30 | C31 | H43 | 119.1° | 118.8° |
| C31 | N30 | H42 | 117.9° | 118.9° |
| N30 | C28 | O29 | 126.2° | 120.4° |
| C28 | N30 | H42 | 117.8° | 118.9° |
| N3 | C2 | O1 | 125.0° | 120.0° |
| C2 | N3 | H34 | 118.9° | 120.0° |
| F11 | C10 | F12 | 105.8° | 109.5° |
| F11 | C10 | F13 | 105.3° | 109.4° |
| F12 | C10 | F13 | 105.7° | 109.5° |
| F20 | C19 | F21 | 107.3° | 109.5° |
| F20 | C19 | F22 | 108.8° | 109.5° |
| F21 | C19 | F22 | 104.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H40 | 180.0° | 180.0° |
| C25 | C26 | C27 | H41 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C25 | C26 | C27 | C33 | 0.1° | 0.3° |
| C25 | C26 | C27 | C28 | 180.0° | 180.0° |
| C26 | C25 | C24 | H39 | 179.8° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | H39 | 180.0° | 180.0° |
| C25 | C24 | C23 | C33 | 0.0° | 0.3° |
| C25 | C24 | C23 | N17 | 179.3° | 180.0° |
| C24 | C25 | C26 | H41 | 179.9° | 180.0° |
| C26 | C27 | C33 | C28 | 179.8° | 179.7° |
| C26 | C27 | C33 | C23 | 0.2° | 0.5° |
| C26 | C27 | C33 | C32 | 179.9° | 180.0° |
| C26 | C27 | C28 | N30 | 179.8° | 180.0° |
| C26 | C27 | C28 | O29 | 0.2° | 0.1° |
| C27 | C26 | C25 | H40 | 180.0° | 179.9° |
| C24 | C23 | C33 | C27 | 0.2° | 0.5° |
| C24 | C23 | C33 | N17 | 179.3° | 179.8° |
| C24 | C23 | C33 | C32 | 179.9° | 180.0° |
| C24 | C23 | N17 | C18 | 70.4° | 49.9° |
| C24 | C23 | N17 | N16 | 114.0° | 129.7° |
| C23 | C24 | C25 | H40 | 179.9° | 179.9° |
| C6 | C5 | C4 | H35 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.5° | 0.3° |
| C5 | C6 | N7 | H36 | 180.0° | 179.9° |
| C6 | C5 | C4 | N3 | 179.2° | 179.9° |
| C5 | C6 | N7 | C8 | 0.5° | 0.4° |
| C5 | C4 | C9 | N3 | 178.6° | 179.6° |
| C5 | C4 | C9 | C8 | 0.4° | 0.3° |
| C4 | C5 | C6 | N7 | 0.6° | 0.1° |
| C5 | C4 | N3 | C2 | 168.3° | 145.5° |
| C4 | C5 | C6 | H36 | 179.4° | 179.9° |
| C5 | C4 | C9 | H37 | 179.6° | 179.7° |
| C5 | C4 | N3 | H34 | 11.8° | 34.5° |
| C4 | C9 | C8 | H37 | 180.0° | 180.0° |
| C4 | C9 | C8 | C10 | 180.0° | 179.7° |
| C4 | C9 | C8 | N7 | 0.3° | 0.0° |
| C9 | C4 | N3 | C2 | 10.4° | 34.9° |
| C9 | C4 | C5 | H35 | 179.5° | 179.8° |
| C9 | C4 | N3 | H34 | 169.6° | 145.2° |
| C9 | C8 | N7 | C6 | 0.3° | 0.4° |
| C8 | C9 | C4 | N3 | 179.0° | 179.9° |
| C9 | C8 | C10 | N7 | 179.8° | 179.7° |
| C9 | C8 | C10 | F11 | 56.1° | 175.3° |
| C9 | C8 | C10 | F12 | 65.4° | 55.3° |
| C9 | C8 | C10 | F13 | 174.2° | 64.8° |
| C6 | N7 | C8 | C10 | 179.9° | 179.9° |
| N7 | C6 | C5 | H35 | 179.4° | 179.9° |
| C14 | C15 | N16 | H38 | 180.0° | 179.9° |
| C15 | C14 | C18 | C2 | 179.4° | 179.8° |
| C15 | C14 | C18 | C19 | 179.9° | 179.8° |
| C15 | C14 | C18 | N17 | 0.2° | 0.2° |
| C15 | C14 | C2 | N3 | 111.2° | 0.3° |
| C15 | C14 | C2 | O1 | 67.6° | 179.8° |
| C14 | C15 | N16 | N17 | 0.0° | 0.3° |
| N16 | C15 | C14 | C18 | 0.1° | 0.1° |
| N16 | C15 | C14 | C2 | 179.5° | 179.7° |
| C15 | N16 | N17 | C23 | 176.0° | 179.9° |
| C15 | N16 | N17 | C18 | 0.2° | 0.4° |
| C27 | C33 | C23 | C32 | 179.9° | 179.5° |
| C27 | C33 | C23 | N17 | 179.1° | 179.8° |
| C27 | C33 | C32 | C31 | 0.1° | 0.0° |
| C33 | C27 | C28 | N30 | 0.4° | 0.2° |
| C33 | C27 | C28 | O29 | 179.7° | 179.8° |
| C33 | C27 | C26 | H41 | 179.9° | 179.8° |
| C27 | C33 | C32 | H44 | 179.9° | 179.7° |
| C28 | C27 | C33 | C23 | 179.9° | 179.8° |
| C28 | C27 | C33 | C32 | 0.0° | 0.2° |
| C27 | C28 | N30 | C31 | 0.7° | 0.0° |
| C27 | C28 | N30 | O29 | 179.9° | 180.0° |
| C28 | C27 | C26 | H41 | 0.1° | 0.1° |
| C27 | C28 | N30 | H42 | 179.3° | 180.0° |
| C33 | C23 | N17 | C18 | 110.3° | 129.9° |
| C23 | C33 | C32 | C31 | 179.8° | 179.5° |
| C33 | C23 | N17 | N16 | 65.3° | 50.5° |
| C33 | C23 | C24 | H39 | 180.0° | 179.7° |
| C23 | C33 | C32 | H44 | 0.2° | 0.2° |
| C32 | C33 | C23 | N17 | 0.8° | 0.2° |
| C33 | C32 | C31 | H44 | 180.0° | 179.7° |
| C33 | C32 | C31 | N30 | 0.2° | 0.3° |
| C33 | C32 | C31 | H43 | 179.8° | 180.0° |
| C14 | C18 | N17 | C23 | 175.5° | 180.0° |
| C14 | C18 | C19 | N17 | 179.9° | 180.0° |
| C18 | C14 | C2 | N3 | 68.0° | 180.0° |
| C18 | C14 | C2 | O1 | 113.2° | 0.0° |
| C14 | C18 | C19 | F20 | 17.8° | 81.8° |
| C14 | C18 | C19 | F21 | 138.3° | 38.2° |
| C14 | C18 | C19 | F22 | 104.4° | 158.2° |
| C14 | C18 | N17 | N16 | 0.3° | 0.4° |
| C18 | C14 | C15 | H38 | 179.9° | 180.0° |
| C14 | C2 | N3 | C4 | 177.4° | 175.1° |
| C2 | C14 | C18 | C19 | 0.5° | 0.0° |
| C2 | C14 | C18 | N17 | 179.6° | 180.0° |
| C14 | C2 | N3 | O1 | 178.8° | 179.9° |
| C2 | C14 | C15 | H38 | 0.5° | 0.2° |
| C14 | C2 | N3 | H34 | 2.6° | 4.9° |
| C23 | N17 | C18 | C19 | 4.4° | 0.0° |
| C23 | N17 | C18 | N16 | 175.8° | 179.6° |
| N17 | C23 | C24 | H39 | 0.6° | 0.0° |
| C4 | N3 | C2 | H34 | 180.0° | 180.0° |
| C4 | N3 | C2 | O1 | 1.4° | 5.0° |
| N3 | C4 | C5 | H35 | 0.8° | 0.1° |
| N3 | C4 | C9 | H37 | 1.0° | 0.1° |
| C8 | C10 | F11 | F12 | 126.7° | 120.0° |
| C8 | C10 | F11 | F13 | 121.7° | 120.0° |
| C8 | C10 | F12 | F13 | 123.5° | 120.1° |
| C10 | C8 | C9 | H37 | 0.0° | 0.3° |
| N7 | C8 | C10 | F11 | 123.7° | 5.0° |
| N7 | C8 | C10 | F12 | 114.8° | 125.0° |
| N7 | C8 | C10 | F13 | 5.5° | 114.9° |
| C8 | N7 | C6 | H36 | 179.5° | 179.7° |
| N7 | C8 | C9 | H37 | 179.7° | 180.0° |
| C18 | C19 | F20 | F21 | 123.6° | 120.0° |
| C18 | C19 | F20 | F22 | 124.4° | 120.0° |
| C18 | C19 | F21 | F22 | 122.3° | 120.0° |
| C19 | C18 | N17 | N16 | 179.8° | 179.6° |
| N17 | C18 | C19 | F20 | 162.1° | 98.2° |
| N17 | C18 | C19 | F21 | 41.6° | 141.8° |
| N17 | C18 | C19 | F22 | 75.7° | 21.8° |
| C32 | C31 | N30 | H43 | 180.0° | 179.7° |
| C32 | C31 | N30 | C28 | 0.6° | 0.3° |
| C32 | C31 | N30 | H42 | 179.3° | 179.7° |
| C31 | N30 | C28 | H42 | 180.0° | 180.0° |
| C31 | N30 | C28 | O29 | 179.3° | 179.9° |
| N30 | C31 | C32 | H44 | 179.8° | 180.0° |
| C28 | N30 | C31 | H43 | 179.3° | 180.0° |
| O29 | C28 | N30 | H42 | 0.7° | 0.0° |
| O1 | C2 | N3 | H34 | 178.6° | 175.1° |
| F11 | C10 | F12 | F13 | 111.4° | 120.0° |
| F20 | C19 | F21 | F22 | 115.1° | 120.0° |
| N17 | N16 | C15 | H38 | 180.0° | 179.8° |
| H39 | C24 | C25 | H40 | 0.1° | 0.0° |
| H40 | C25 | C26 | H41 | 0.1° | 0.0° |
| H43 | C31 | C32 | H44 | 0.2° | 0.3° |
| H43 | C31 | N30 | H42 | 0.7° | 0.0° |
| H35 | C5 | C6 | H36 | 0.6° | 0.0° |
