A1BZE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C2 | sing | 1.40Å | 1.36Å | |
| C2 | F3 | sing | 1.40Å | 1.36Å | |
| C2 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | F1 | sing | 1.40Å | 1.36Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C28 | doub | 1.35Å | 1.36Å | Aromatic |
| O12 | C11 | sing | 1.34Å | 1.37Å | Aromatic |
| O12 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C7 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C28 | N27 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | N10 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| N10 | C9 | sing | 1.34Å | 1.38Å | Aromatic |
| N27 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| N27 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N14 | doub | 1.33Å | 1.33Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.24Å | |
| N14 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.43Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | N19 | sing | 1.35Å | 1.34Å | |
| C24 | C23 | sing | 1.54Å | 1.54Å | |
| C24 | O25 | sing | 1.46Å | 1.44Å | |
| N19 | C23 | sing | 1.49Å | 1.49Å | |
| N19 | C20 | sing | 1.49Å | 1.50Å | |
| C23 | C22 | sing | 1.55Å | 1.54Å | |
| O25 | C26 | sing | 1.43Å | 1.44Å | |
| C26 | C20 | sing | 1.54Å | 1.53Å | |
| C20 | C21 | sing | 1.55Å | 1.58Å | |
| C22 | C21 | sing | 1.54Å | 1.56Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C2 | F3 | 106.8° | 109.5° |
| F4 | C2 | C5 | 111.4° | 109.5° |
| F4 | C2 | F1 | 108.2° | 109.5° |
| F3 | C2 | C5 | 114.4° | 109.5° |
| F3 | C2 | F1 | 105.1° | 109.5° |
| C5 | C2 | F1 | 110.7° | 109.4° |
| C2 | C5 | C6 | 118.3° | 119.8° |
| C2 | C5 | C28 | 120.4° | 119.9° |
| C5 | C6 | C7 | 120.1° | 119.3° |
| C6 | C5 | C28 | 121.2° | 120.3° |
| C5 | C6 | H1 | 119.9° | 120.4° |
| C6 | C7 | C8 | 119.8° | 120.5° |
| C6 | C7 | C13 | 117.2° | 119.0° |
| C7 | C6 | H1 | 119.9° | 120.4° |
| C5 | C28 | N27 | 118.5° | 121.1° |
| C5 | C28 | H12 | 120.7° | 119.4° |
| C11 | O12 | C8 | 108.1° | 107.7° |
| O12 | C11 | N10 | 108.8° | 109.1° |
| O12 | C11 | H14 | 125.6° | 125.5° |
| O12 | C8 | C7 | 121.7° | 126.6° |
| O12 | C8 | C9 | 106.8° | 106.8° |
| C8 | C7 | C13 | 122.8° | 120.6° |
| C7 | C8 | C9 | 131.6° | 126.6° |
| C7 | C13 | N27 | 120.2° | 119.5° |
| C7 | C13 | N14 | 129.3° | 131.8° |
| C28 | N27 | C13 | 122.4° | 120.9° |
| C28 | N27 | C16 | 129.9° | 132.3° |
| N27 | C28 | H12 | 120.7° | 119.5° |
| C11 | N10 | C9 | 108.7° | 108.9° |
| N10 | C11 | H14 | 125.6° | 125.4° |
| C8 | C9 | N10 | 107.5° | 107.5° |
| C8 | C9 | H13 | 126.2° | 126.3° |
| N10 | C9 | H13 | 126.2° | 126.2° |
| C13 | N27 | C16 | 107.1° | 106.9° |
| N27 | C13 | N14 | 110.4° | 108.8° |
| N27 | C16 | C17 | 124.1° | 126.8° |
| N27 | C16 | C15 | 105.1° | 106.4° |
| C13 | N14 | C15 | 106.9° | 109.8° |
| O18 | C17 | C16 | 121.0° | 120.0° |
| O18 | C17 | N19 | 117.2° | 120.0° |
| N14 | C15 | C16 | 109.9° | 108.2° |
| N14 | C15 | H2 | 125.0° | 125.9° |
| C17 | C16 | C15 | 130.8° | 126.8° |
| C16 | C17 | N19 | 121.8° | 120.0° |
| C16 | C15 | H2 | 125.0° | 126.0° |
| C17 | N19 | C23 | 126.5° | 128.6° |
| C17 | N19 | C20 | 127.4° | 128.5° |
| C23 | C24 | O25 | 109.7° | 108.8° |
| C24 | C23 | N19 | 102.3° | 106.8° |
| C24 | C23 | C22 | 112.5° | 107.7° |
| C23 | C24 | H8 | 109.4° | 109.6° |
| C23 | C24 | H9 | 109.4° | 109.6° |
| C24 | C23 | H15 | 112.1° | 112.3° |
| C24 | O25 | C26 | 119.7° | 114.0° |
| O25 | C24 | H8 | 109.4° | 109.6° |
| O25 | C24 | H9 | 109.4° | 109.5° |
| C23 | N19 | C20 | 104.3° | 102.9° |
| N19 | C23 | C22 | 104.1° | 104.0° |
| N19 | C23 | H15 | 113.0° | 112.5° |
| N19 | C20 | C26 | 111.2° | 107.4° |
| N19 | C20 | C21 | 100.1° | 104.0° |
| N19 | C20 | H3 | 112.2° | 112.5° |
| C23 | C22 | C21 | 104.0° | 104.6° |
| C23 | C22 | H6 | 110.8° | 110.4° |
| C23 | C22 | H7 | 110.8° | 110.6° |
| C22 | C23 | H15 | 112.2° | 113.0° |
| O25 | C26 | C20 | 107.4° | 108.9° |
| O25 | C26 | H10 | 110.0° | 109.6° |
| O25 | C26 | H11 | 110.0° | 109.7° |
| C26 | C20 | C21 | 109.8° | 107.5° |
| C26 | C20 | H3 | 111.8° | 112.4° |
| C20 | C26 | H10 | 110.0° | 109.6° |
| C20 | C26 | H11 | 110.0° | 109.6° |
| C20 | C21 | C22 | 105.6° | 104.6° |
| C21 | C20 | H3 | 111.1° | 112.5° |
| C20 | C21 | H4 | 110.4° | 110.4° |
| C20 | C21 | H5 | 110.4° | 110.4° |
| C22 | C21 | H4 | 110.4° | 110.4° |
| C22 | C21 | H5 | 110.4° | 110.5° |
| C21 | C22 | H6 | 110.8° | 110.4° |
| C21 | C22 | H7 | 110.8° | 110.4° |
| H4 | C21 | H5 | 109.5° | 110.4° |
| H6 | C22 | H7 | 109.5° | 110.3° |
| H8 | C24 | H9 | 109.5° | 109.7° |
| H10 | C26 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C2 | F3 | C5 | 123.7° | 120.0° |
| F4 | C2 | F3 | F1 | 114.8° | 120.0° |
| F4 | C2 | C5 | F1 | 120.4° | 120.0° |
| F4 | C2 | C5 | C6 | 74.7° | 35.4° |
| F4 | C2 | C5 | C28 | 103.0° | 145.0° |
| F3 | C2 | C5 | F1 | 118.4° | 120.0° |
| F3 | C2 | C5 | C6 | 164.1° | 84.7° |
| F3 | C2 | C5 | C28 | 18.2° | 95.0° |
| C2 | C5 | C6 | C28 | 177.7° | 179.6° |
| C2 | C5 | C6 | C7 | 177.0° | 179.7° |
| C2 | C5 | C28 | N27 | 176.3° | 179.7° |
| C2 | C5 | C6 | H1 | 3.0° | 0.4° |
| C2 | C5 | C28 | H12 | 3.8° | 0.3° |
| F1 | C2 | C5 | C6 | 45.7° | 155.3° |
| F1 | C2 | C5 | C28 | 136.6° | 25.1° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 177.3° | 180.0° |
| C5 | C6 | C7 | C13 | 2.5° | 0.1° |
| C6 | C5 | C28 | N27 | 1.4° | 0.0° |
| C6 | C5 | C28 | H12 | 178.6° | 180.0° |
| C7 | C6 | C5 | C28 | 0.7° | 0.1° |
| C6 | C7 | C8 | O12 | 6.2° | 115.4° |
| C6 | C7 | C8 | C13 | 174.5° | 179.9° |
| C6 | C7 | C8 | C9 | 174.6° | 65.0° |
| C6 | C7 | C13 | N27 | 5.2° | 0.0° |
| C6 | C7 | C13 | N14 | 178.9° | 179.9° |
| C5 | C28 | N27 | H12 | 180.0° | 180.0° |
| C5 | C28 | N27 | C13 | 4.2° | 0.0° |
| C5 | C28 | N27 | C16 | 174.0° | 180.0° |
| C28 | C5 | C6 | H1 | 179.3° | 180.0° |
| C11 | O12 | C8 | C7 | 178.6° | 179.9° |
| O12 | C11 | N10 | H14 | 180.0° | 179.7° |
| C11 | O12 | C8 | C9 | 0.8° | 0.4° |
| O12 | C11 | N10 | C9 | 0.8° | 0.3° |
| O12 | C8 | C7 | C9 | 179.2° | 179.7° |
| O12 | C8 | C7 | C13 | 168.3° | 64.7° |
| C8 | O12 | C11 | N10 | 1.0° | 0.4° |
| O12 | C8 | C9 | N10 | 0.3° | 0.3° |
| O12 | C8 | C9 | H13 | 179.7° | 179.7° |
| C8 | O12 | C11 | H14 | 179.0° | 179.8° |
| C7 | C8 | C9 | N10 | 178.9° | 180.0° |
| C8 | C7 | C13 | N27 | 179.8° | 179.9° |
| C8 | C7 | C13 | N14 | 4.3° | 0.0° |
| C8 | C7 | C6 | H1 | 2.7° | 0.1° |
| C7 | C8 | C9 | H13 | 1.0° | 0.0° |
| C7 | C13 | N27 | C28 | 6.2° | 0.0° |
| C13 | C7 | C8 | C9 | 10.9° | 114.9° |
| C7 | C13 | N27 | N14 | 176.6° | 180.0° |
| C7 | C13 | N27 | C16 | 178.1° | 180.0° |
| C7 | C13 | N14 | C15 | 175.9° | 180.0° |
| C13 | C7 | C6 | H1 | 177.5° | 180.0° |
| C28 | N27 | C13 | C16 | 171.8° | 180.0° |
| C28 | N27 | C13 | N14 | 177.2° | 180.0° |
| C28 | N27 | C16 | C17 | 5.5° | 0.0° |
| C28 | N27 | C16 | C15 | 171.7° | 180.0° |
| C11 | N10 | C9 | C8 | 0.3° | 0.0° |
| C11 | N10 | C9 | H13 | 179.7° | 180.0° |
| C8 | C9 | N10 | H13 | 180.0° | 180.0° |
| C9 | N10 | C11 | H14 | 179.2° | 180.0° |
| N27 | C13 | N14 | C15 | 7.9° | 0.0° |
| C13 | N27 | C16 | C17 | 176.5° | 179.9° |
| C13 | N27 | C16 | C15 | 0.7° | 0.0° |
| C13 | N27 | C28 | H12 | 175.8° | 180.0° |
| C16 | N27 | C13 | N14 | 5.3° | 0.0° |
| N27 | C16 | C17 | O18 | 13.0° | 21.9° |
| N27 | C16 | C15 | N14 | 4.1° | 0.0° |
| N27 | C16 | C17 | C15 | 176.5° | 179.9° |
| N27 | C16 | C17 | N19 | 167.7° | 158.1° |
| N27 | C16 | C15 | H2 | 175.9° | 180.0° |
| C16 | N27 | C28 | H12 | 6.0° | 0.0° |
| C13 | N14 | C15 | C16 | 7.4° | 0.0° |
| C13 | N14 | C15 | H2 | 172.7° | 180.0° |
| O18 | C17 | C16 | N19 | 179.3° | 180.0° |
| O18 | C17 | C16 | C15 | 170.5° | 158.1° |
| O18 | C17 | N19 | C23 | 5.2° | 2.3° |
| O18 | C17 | N19 | C20 | 167.6° | 177.9° |
| N14 | C15 | C16 | C17 | 178.9° | 180.0° |
| N14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C16 | C17 | N19 | C23 | 175.5° | 177.7° |
| C16 | C17 | N19 | C20 | 13.1° | 2.1° |
| C17 | C16 | C15 | H2 | 1.0° | 0.1° |
| C15 | C16 | C17 | N19 | 8.8° | 21.9° |
| C17 | N19 | C23 | C24 | 121.9° | 109.6° |
| C17 | N19 | C23 | C20 | 165.7° | 179.9° |
| C17 | N19 | C23 | C22 | 120.8° | 136.7° |
| C17 | N19 | C20 | C26 | 124.2° | 109.4° |
| C17 | N19 | C20 | C21 | 119.8° | 136.8° |
| C17 | N19 | C20 | H3 | 1.9° | 14.8° |
| C17 | N19 | C23 | H15 | 1.2° | 14.1° |
| C23 | C24 | O25 | H8 | 120.0° | 119.8° |
| C23 | C24 | O25 | H9 | 120.0° | 119.8° |
| C24 | C23 | N19 | C22 | 117.3° | 113.7° |
| C24 | C23 | N19 | H15 | 120.8° | 123.7° |
| C24 | C23 | N19 | C20 | 72.4° | 70.5° |
| C24 | C23 | C22 | H15 | 127.5° | 124.6° |
| C23 | C24 | O25 | C26 | 51.9° | 54.1° |
| C24 | C23 | C22 | C21 | 86.0° | 86.9° |
| C24 | C23 | C22 | H6 | 154.9° | 31.9° |
| C24 | C23 | C22 | H7 | 33.1° | 154.2° |
| C23 | C24 | H8 | H9 | 119.9° | 120.4° |
| O25 | C24 | C23 | N19 | 63.3° | 62.0° |
| O25 | C24 | C23 | C22 | 47.7° | 49.1° |
| C24 | O25 | C26 | C20 | 43.6° | 53.8° |
| O25 | C24 | H8 | H9 | 119.9° | 120.2° |
| C24 | O25 | C26 | H10 | 163.2° | 66.0° |
| C24 | O25 | C26 | H11 | 76.1° | 173.7° |
| O25 | C24 | C23 | H15 | 175.3° | 174.2° |
| N19 | C23 | C22 | H15 | 122.5° | 122.3° |
| C23 | N19 | C20 | C26 | 70.3° | 70.7° |
| C23 | N19 | C20 | C21 | 45.7° | 43.1° |
| N19 | C23 | C22 | C21 | 24.0° | 26.2° |
| C23 | N19 | C20 | H3 | 163.6° | 165.1° |
| N19 | C23 | C22 | H6 | 95.1° | 144.9° |
| N19 | C23 | C22 | H7 | 143.1° | 92.7° |
| N19 | C23 | C24 | H8 | 176.6° | 178.2° |
| N19 | C23 | C24 | H9 | 56.7° | 57.7° |
| C20 | N19 | C23 | C22 | 44.9° | 43.2° |
| N19 | C20 | C26 | O25 | 51.4° | 62.3° |
| N19 | C20 | C26 | C21 | 109.9° | 111.4° |
| N19 | C20 | C26 | H3 | 126.3° | 124.2° |
| N19 | C20 | C21 | H3 | 118.8° | 122.0° |
| N19 | C20 | C21 | C22 | 29.6° | 26.1° |
| N19 | C20 | C21 | H4 | 149.0° | 144.9° |
| N19 | C20 | C21 | H5 | 89.7° | 92.8° |
| N19 | C20 | C26 | H10 | 171.1° | 57.6° |
| N19 | C20 | C26 | H11 | 68.2° | 177.7° |
| C20 | N19 | C23 | H15 | 166.8° | 165.8° |
| C23 | C22 | C21 | C20 | 3.8° | 0.1° |
| C23 | C22 | C21 | H6 | 119.1° | 118.7° |
| C23 | C22 | C21 | H7 | 119.1° | 119.0° |
| C23 | C22 | C21 | H4 | 123.2° | 118.7° |
| C23 | C22 | C21 | H5 | 115.5° | 118.9° |
| C23 | C22 | H6 | H7 | 122.5° | 122.5° |
| C22 | C23 | C24 | H8 | 72.3° | 70.6° |
| C22 | C23 | C24 | H9 | 167.8° | 168.9° |
| O25 | C26 | C20 | H10 | 119.7° | 119.9° |
| O25 | C26 | C20 | H11 | 119.7° | 120.0° |
| O25 | C26 | C20 | C21 | 58.4° | 49.1° |
| O25 | C26 | C20 | H3 | 177.8° | 173.5° |
| C26 | O25 | C24 | H8 | 171.9° | 173.8° |
| C26 | O25 | C24 | H9 | 68.2° | 65.8° |
| O25 | C26 | H10 | H11 | 120.9° | 120.4° |
| C26 | C20 | C21 | H3 | 124.2° | 124.3° |
| C26 | C20 | C21 | C22 | 87.4° | 87.6° |
| C26 | C20 | C21 | H4 | 32.0° | 31.2° |
| C26 | C20 | C21 | H5 | 153.2° | 153.5° |
| C20 | C26 | H10 | H11 | 121.0° | 120.2° |
| C20 | C21 | C22 | H4 | 119.4° | 118.8° |
| C20 | C21 | C22 | H5 | 119.4° | 118.8° |
| C20 | C21 | H4 | H5 | 121.8° | 122.4° |
| C20 | C21 | C22 | H6 | 123.0° | 118.8° |
| C20 | C21 | C22 | H7 | 115.3° | 118.9° |
| C21 | C20 | C26 | H10 | 61.2° | 168.9° |
| C21 | C20 | C26 | H11 | 178.1° | 70.9° |
| C22 | C21 | C20 | H3 | 148.4° | 148.1° |
| C22 | C21 | H4 | H5 | 121.8° | 122.5° |
| C21 | C22 | H6 | H7 | 122.5° | 122.4° |
| C21 | C22 | C23 | H15 | 146.5° | 148.5° |
| H3 | C20 | C21 | H4 | 92.2° | 93.1° |
| H3 | C20 | C21 | H5 | 29.0° | 29.2° |
| H3 | C20 | C26 | H10 | 62.5° | 66.7° |
| H3 | C20 | C26 | H11 | 58.1° | 53.5° |
| H4 | C21 | C22 | H6 | 117.6° | 0.0° |
| H4 | C21 | C22 | H7 | 4.1° | 122.3° |
| H5 | C21 | C22 | H6 | 3.6° | 122.4° |
| H5 | C21 | C22 | H7 | 125.3° | 0.1° |
| H6 | C22 | C23 | H15 | 27.4° | 92.8° |
| H7 | C22 | C23 | H15 | 94.4° | 29.6° |
| H8 | C24 | C23 | H15 | 55.2° | 54.4° |
| H9 | C24 | C23 | H15 | 64.7° | 66.1° |
