A1AA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C29 | sing | 1.35Å | 1.35Å | |
| F24 | C23 | sing | 1.35Å | 1.36Å | |
| C31 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| O26 | C25 | doub | 1.22Å | 1.21Å | |
| C29 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| O6 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C21 | sing | 1.47Å | 1.46Å | |
| C25 | N27 | sing | 1.35Å | 1.36Å | |
| C4 | N3 | sing | 1.47Å | 1.52Å | |
| C21 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C28 | N27 | sing | 1.40Å | 1.39Å | |
| C28 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.40Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| N9 | C7 | sing | 1.35Å | 1.36Å | |
| C33 | C34 | sing | 1.38Å | 1.37Å | Aromatic |
| C34 | CL35 | sing | 1.74Å | 1.68Å | |
| N3 | C7 | sing | 1.35Å | 1.35Å | |
| N3 | C2 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.36Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| F18 | C17 | sing | 1.40Å | 1.38Å | |
| O13 | C14 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C14 | C17 | sing | 1.53Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | F20 | sing | 1.40Å | 1.39Å | |
| C17 | F19 | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| N27 | H19 | sing | 0.97Å | 1.00Å | |
| N9 | H20 | sing | 0.97Å | 1.00Å | |
| O6 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C29 | C31 | 121.8° | 120.0° |
| F30 | C29 | C28 | 119.5° | 120.1° |
| F24 | C23 | C22 | 120.8° | 119.9° |
| F24 | C23 | C10 | 118.3° | 119.9° |
| C29 | C31 | C32 | 119.9° | 120.0° |
| C31 | C29 | C28 | 118.6° | 119.9° |
| C29 | C31 | H14 | 120.1° | 120.0° |
| C31 | C32 | C33 | 122.0° | 120.1° |
| C32 | C31 | H14 | 120.1° | 120.0° |
| C31 | C32 | H15 | 119.0° | 119.9° |
| O26 | C25 | C21 | 120.1° | 120.0° |
| O26 | C25 | N27 | 120.1° | 120.0° |
| C29 | C28 | N27 | 116.9° | 120.1° |
| C29 | C28 | C34 | 119.5° | 119.8° |
| C23 | C22 | C21 | 120.1° | 119.9° |
| C22 | C23 | C10 | 120.9° | 120.2° |
| C23 | C22 | H18 | 120.0° | 120.1° |
| C22 | C21 | C25 | 117.8° | 120.1° |
| C22 | C21 | C12 | 118.9° | 119.8° |
| C21 | C22 | H18 | 120.0° | 120.0° |
| C23 | C10 | N9 | 115.3° | 119.9° |
| C23 | C10 | C11 | 119.6° | 120.2° |
| O6 | C5 | C4 | 113.3° | 109.5° |
| O6 | C5 | H8 | 108.5° | 109.5° |
| O6 | C5 | H9 | 108.5° | 109.5° |
| C5 | O6 | H21 | 109.5° | 114.0° |
| C5 | C4 | N3 | 113.6° | 109.5° |
| C5 | C4 | H6 | 108.4° | 109.5° |
| C5 | C4 | H7 | 108.4° | 109.5° |
| C4 | C5 | H8 | 108.5° | 109.5° |
| C4 | C5 | H9 | 108.5° | 109.5° |
| C32 | C33 | C34 | 117.8° | 120.1° |
| C33 | C32 | H15 | 119.0° | 120.0° |
| C32 | C33 | H16 | 121.1° | 120.0° |
| C21 | C25 | N27 | 119.6° | 120.0° |
| C25 | C21 | C12 | 123.1° | 120.1° |
| C25 | N27 | C28 | 125.0° | 120.0° |
| C25 | N27 | H19 | 117.5° | 119.9° |
| C4 | N3 | C7 | 122.7° | 120.0° |
| C4 | N3 | C2 | 115.7° | 120.0° |
| N3 | C4 | H6 | 108.4° | 109.5° |
| N3 | C4 | H7 | 108.4° | 109.4° |
| C21 | C12 | C11 | 119.2° | 119.8° |
| C21 | C12 | O13 | 119.7° | 120.1° |
| N27 | C28 | C34 | 123.3° | 120.1° |
| C28 | N27 | H19 | 117.5° | 120.1° |
| C28 | C34 | C33 | 122.1° | 119.9° |
| C28 | C34 | CL35 | 119.6° | 120.0° |
| N9 | C10 | C11 | 124.4° | 119.9° |
| C10 | N9 | C7 | 131.7° | 120.1° |
| C10 | N9 | H20 | 114.2° | 119.9° |
| C10 | C11 | C12 | 121.1° | 120.1° |
| C10 | C11 | H10 | 119.4° | 120.0° |
| N9 | C7 | N3 | 119.9° | 120.0° |
| N9 | C7 | O8 | 120.0° | 120.0° |
| C7 | N9 | H20 | 114.1° | 120.1° |
| C33 | C34 | CL35 | 118.3° | 120.1° |
| C34 | C33 | H16 | 121.1° | 119.9° |
| C7 | N3 | C2 | 121.5° | 120.0° |
| N3 | C7 | O8 | 120.1° | 120.0° |
| N3 | C2 | C1 | 108.5° | 109.5° |
| N3 | C2 | H4 | 109.7° | 109.5° |
| N3 | C2 | H5 | 109.7° | 109.5° |
| C11 | C12 | O13 | 121.1° | 120.1° |
| C12 | C11 | H10 | 119.4° | 119.9° |
| C12 | O13 | C14 | 124.0° | 117.0° |
| F18 | C17 | C14 | 107.3° | 109.4° |
| F18 | C17 | F20 | 110.2° | 109.4° |
| F18 | C17 | F19 | 107.6° | 109.5° |
| O13 | C14 | C17 | 106.3° | 109.5° |
| O13 | C14 | C16 | 110.5° | 109.5° |
| O13 | C14 | H17 | 110.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.7° | 109.4° |
| C1 | C2 | H5 | 109.7° | 109.5° |
| C17 | C14 | C16 | 112.0° | 109.5° |
| C14 | C17 | F20 | 111.1° | 109.5° |
| C14 | C17 | F19 | 106.5° | 109.5° |
| C17 | C14 | H17 | 109.0° | 109.4° |
| C14 | C16 | H11 | 109.5° | 109.5° |
| C14 | C16 | H12 | 109.4° | 109.5° |
| C14 | C16 | H13 | 109.5° | 109.4° |
| C16 | C14 | H17 | 108.8° | 109.4° |
| F20 | C17 | F19 | 113.8° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C29 | C31 | C28 | 177.9° | 179.9° |
| F30 | C29 | C31 | C32 | 180.0° | 180.0° |
| F30 | C29 | C28 | N27 | 4.9° | 0.1° |
| F30 | C29 | C28 | C34 | 178.5° | 180.0° |
| F30 | C29 | C31 | H14 | 0.0° | 0.3° |
| F24 | C23 | C22 | C10 | 179.2° | 180.0° |
| F24 | C23 | C22 | C21 | 179.3° | 179.7° |
| F24 | C23 | C10 | N9 | 5.9° | 0.0° |
| F24 | C23 | C10 | C11 | 177.0° | 180.0° |
| F24 | C23 | C22 | H18 | 0.7° | 0.1° |
| C29 | C31 | C32 | H14 | 180.0° | 179.7° |
| C29 | C31 | C32 | C33 | 0.4° | 0.0° |
| C31 | C29 | C28 | N27 | 177.2° | 180.0° |
| C31 | C29 | C28 | C34 | 3.6° | 0.1° |
| C29 | C31 | C32 | H15 | 179.6° | 180.0° |
| C32 | C31 | C29 | C28 | 2.1° | 0.1° |
| C31 | C32 | C33 | H15 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.1° | 0.0° |
| C31 | C32 | C33 | H16 | 179.9° | 180.0° |
| O26 | C25 | C21 | C22 | 12.7° | 179.9° |
| O26 | C25 | C21 | N27 | 173.6° | 180.0° |
| O26 | C25 | C21 | C12 | 171.7° | 0.1° |
| O26 | C25 | N27 | C28 | 0.8° | 1.7° |
| O26 | C25 | N27 | H19 | 179.2° | 178.3° |
| C29 | C28 | N27 | C25 | 65.4° | 36.9° |
| C29 | C28 | N27 | C34 | 173.3° | 179.9° |
| C29 | C28 | C34 | C33 | 3.5° | 0.0° |
| C29 | C28 | C34 | CL35 | 178.4° | 180.0° |
| C28 | C29 | C31 | H14 | 177.9° | 179.8° |
| C29 | C28 | N27 | H19 | 114.6° | 143.1° |
| C23 | C22 | C21 | H18 | 180.0° | 179.7° |
| C23 | C22 | C21 | C25 | 177.8° | 179.7° |
| C23 | C22 | C21 | C12 | 2.0° | 0.3° |
| C22 | C23 | C10 | N9 | 174.9° | 180.0° |
| C22 | C23 | C10 | C11 | 3.8° | 0.0° |
| C21 | C22 | C23 | C10 | 0.2° | 0.3° |
| C22 | C21 | C25 | C12 | 175.6° | 180.0° |
| C22 | C21 | C25 | N27 | 160.9° | 0.0° |
| C22 | C21 | C12 | C11 | 0.6° | 0.0° |
| C22 | C21 | C12 | O13 | 178.5° | 179.9° |
| C23 | C10 | N9 | C11 | 170.6° | 179.9° |
| C23 | C10 | N9 | C7 | 176.1° | 151.7° |
| C23 | C10 | C11 | C12 | 5.3° | 0.4° |
| C23 | C10 | C11 | H10 | 174.7° | 179.9° |
| C10 | C23 | C22 | H18 | 179.9° | 180.0° |
| C23 | C10 | N9 | H20 | 3.9° | 28.4° |
| O6 | C5 | C4 | H8 | 120.5° | 120.1° |
| O6 | C5 | C4 | H9 | 120.6° | 120.0° |
| O6 | C5 | C4 | N3 | 65.5° | 67.3° |
| O6 | C5 | C4 | H6 | 55.1° | 172.7° |
| O6 | C5 | C4 | H7 | 173.9° | 52.6° |
| O6 | C5 | H8 | H9 | 118.3° | 120.0° |
| C5 | C4 | N3 | H6 | 120.6° | 120.0° |
| C5 | C4 | N3 | H7 | 120.6° | 119.9° |
| C5 | C4 | N3 | C7 | 79.3° | 88.7° |
| C5 | C4 | N3 | C2 | 105.6° | 91.3° |
| C5 | C4 | H6 | H7 | 118.1° | 120.0° |
| C4 | C5 | H8 | H9 | 118.3° | 120.0° |
| C4 | C5 | O6 | H21 | 180.0° | 180.0° |
| C32 | C33 | C34 | C28 | 1.6° | 0.0° |
| C32 | C33 | C34 | H16 | 180.0° | 180.0° |
| C32 | C33 | C34 | CL35 | 179.8° | 180.0° |
| C33 | C32 | C31 | H14 | 179.6° | 179.7° |
| C21 | C25 | N27 | C28 | 172.7° | 178.3° |
| C25 | C21 | C12 | C11 | 176.1° | 179.9° |
| C25 | C21 | C12 | O13 | 2.9° | 0.1° |
| C25 | C21 | C22 | H18 | 2.2° | 0.1° |
| C21 | C25 | N27 | H19 | 7.3° | 1.7° |
| N27 | C25 | C21 | C12 | 14.8° | 180.0° |
| C25 | N27 | C28 | H19 | 180.0° | 180.0° |
| C25 | N27 | C28 | C34 | 121.3° | 143.2° |
| C4 | N3 | C7 | N9 | 5.5° | 180.0° |
| C4 | N3 | C7 | C2 | 174.7° | 180.0° |
| C4 | N3 | C7 | O8 | 177.1° | 0.0° |
| C4 | N3 | C2 | C1 | 71.3° | 95.3° |
| C4 | N3 | C2 | H4 | 168.8° | 24.7° |
| C4 | N3 | C2 | H5 | 48.5° | 144.7° |
| N3 | C4 | H6 | H7 | 118.1° | 120.0° |
| N3 | C4 | C5 | H8 | 173.9° | 172.6° |
| N3 | C4 | C5 | H9 | 55.1° | 52.7° |
| C21 | C12 | C11 | C10 | 3.1° | 0.4° |
| C21 | C12 | C11 | O13 | 179.0° | 179.9° |
| C21 | C12 | O13 | C14 | 155.3° | 178.5° |
| C21 | C12 | C11 | H10 | 176.9° | 180.0° |
| C12 | C21 | C22 | H18 | 178.0° | 179.9° |
| N27 | C28 | C34 | C33 | 176.6° | 180.0° |
| N27 | C28 | C34 | CL35 | 5.2° | 0.1° |
| C28 | C34 | C33 | CL35 | 178.2° | 180.0° |
| C28 | C34 | C33 | H16 | 178.4° | 180.0° |
| C34 | C28 | N27 | H19 | 58.7° | 36.8° |
| C10 | N9 | C7 | H20 | 180.0° | 179.9° |
| C10 | N9 | C7 | N3 | 174.1° | 174.3° |
| N9 | C10 | C11 | C12 | 175.6° | 179.7° |
| C10 | N9 | C7 | O8 | 8.5° | 5.7° |
| N9 | C10 | C11 | H10 | 4.4° | 0.1° |
| C11 | C10 | N9 | C7 | 13.3° | 28.2° |
| C10 | C11 | C12 | H10 | 180.0° | 179.6° |
| C10 | C11 | C12 | O13 | 177.9° | 179.8° |
| C11 | C10 | N9 | H20 | 166.7° | 151.7° |
| N9 | C7 | N3 | O8 | 177.5° | 179.9° |
| N9 | C7 | N3 | C2 | 179.8° | 0.0° |
| C34 | C33 | C32 | H15 | 179.9° | 180.0° |
| CL35 | C34 | C33 | H16 | 0.2° | 0.0° |
| C7 | N3 | C2 | C1 | 113.6° | 84.7° |
| C7 | N3 | C2 | H4 | 6.3° | 155.3° |
| C7 | N3 | C2 | H5 | 126.6° | 35.3° |
| C7 | N3 | C4 | H6 | 41.2° | 151.3° |
| C7 | N3 | C4 | H7 | 160.1° | 31.3° |
| N3 | C7 | N9 | H20 | 6.0° | 5.6° |
| C2 | N3 | C7 | O8 | 2.3° | 180.0° |
| N3 | C2 | C1 | H4 | 119.9° | 120.0° |
| N3 | C2 | C1 | H5 | 119.8° | 120.0° |
| N3 | C2 | C1 | H1 | 180.0° | 64.9° |
| N3 | C2 | C1 | H2 | 60.0° | 55.0° |
| N3 | C2 | C1 | H3 | 60.0° | 175.0° |
| N3 | C2 | H4 | H5 | 120.4° | 120.0° |
| C2 | N3 | C4 | H6 | 133.8° | 28.7° |
| C2 | N3 | C4 | H7 | 15.0° | 148.8° |
| C11 | C12 | O13 | C14 | 23.8° | 1.4° |
| C12 | O13 | C14 | C17 | 134.8° | 156.7° |
| C12 | O13 | C14 | C16 | 103.5° | 83.3° |
| O13 | C12 | C11 | H10 | 2.1° | 0.2° |
| C12 | O13 | C14 | H17 | 16.8° | 36.7° |
| O8 | C7 | N9 | H20 | 171.5° | 174.3° |
| F18 | C17 | C14 | O13 | 62.2° | 60.0° |
| F18 | C17 | C14 | F20 | 120.5° | 119.9° |
| F18 | C17 | C14 | F19 | 115.0° | 120.0° |
| F18 | C17 | C14 | C16 | 177.0° | 180.0° |
| F18 | C17 | F20 | F19 | 120.9° | 120.0° |
| F18 | C17 | C14 | H17 | 56.6° | 60.0° |
| O13 | C14 | C17 | C16 | 120.8° | 120.1° |
| O13 | C14 | C17 | H17 | 118.8° | 120.0° |
| O13 | C14 | C16 | H17 | 121.1° | 120.0° |
| O13 | C14 | C17 | F20 | 58.3° | 60.0° |
| O13 | C14 | C17 | F19 | 177.1° | 180.0° |
| O13 | C14 | C16 | H11 | 180.0° | 180.0° |
| O13 | C14 | C16 | H12 | 60.0° | 60.0° |
| O13 | C14 | C16 | H13 | 60.0° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.4° | 120.0° |
| C17 | C14 | C16 | H17 | 120.5° | 119.9° |
| C14 | C17 | F20 | F19 | 120.3° | 120.1° |
| C17 | C14 | C16 | H11 | 61.6° | 59.9° |
| C17 | C14 | C16 | H12 | 178.4° | 180.0° |
| C17 | C14 | C16 | H13 | 58.4° | 60.0° |
| C16 | C14 | C17 | F20 | 62.5° | 60.1° |
| C16 | C14 | C17 | F19 | 62.1° | 60.0° |
| C14 | C16 | H11 | H12 | 120.0° | 120.0° |
| C14 | C16 | H11 | H13 | 120.0° | 120.0° |
| C14 | C16 | H12 | H13 | 120.0° | 120.0° |
| F20 | C17 | C14 | H17 | 177.1° | 180.0° |
| F19 | C17 | C14 | H17 | 58.4° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.1° | 55.0° |
| H1 | C1 | C2 | H5 | 60.2° | 175.0° |
| H2 | C1 | C2 | H4 | 179.9° | 175.0° |
| H2 | C1 | C2 | H5 | 59.8° | 65.0° |
| H3 | C1 | C2 | H4 | 59.9° | 65.0° |
| H3 | C1 | C2 | H5 | 179.9° | 55.0° |
| H6 | C4 | C5 | H8 | 65.5° | 52.6° |
| H6 | C4 | C5 | H9 | 175.7° | 67.3° |
| H7 | C4 | C5 | H8 | 53.3° | 67.4° |
| H7 | C4 | C5 | H9 | 65.5° | 172.6° |
| H8 | C5 | O6 | H21 | 59.4° | 59.9° |
| H9 | C5 | O6 | H21 | 59.4° | 60.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H11 | C16 | C14 | H17 | 58.9° | 60.0° |
| H12 | C16 | C14 | H17 | 61.1° | 60.0° |
| H13 | C16 | C14 | H17 | 178.9° | 180.0° |
| H14 | C31 | C32 | H15 | 0.4° | 0.3° |
| H15 | C32 | C33 | H16 | 0.1° | 0.0° |
