A1EBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F33 | C31 | sing | 1.40Å | 1.31Å | |
| F34 | C31 | sing | 1.40Å | 1.32Å | |
| C31 | F32 | sing | 1.40Å | 1.31Å | |
| C31 | C29 | sing | 1.51Å | 1.49Å | |
| C29 | O28 | sing | 1.34Å | 1.35Å | Aromatic |
| C29 | C30 | doub | 1.36Å | 1.33Å | Aromatic |
| O28 | N27 | sing | 1.21Å | 1.42Å | Aromatic |
| C30 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| N27 | C26 | doub | 1.30Å | 1.30Å | Aromatic |
| C26 | C24 | sing | 1.51Å | 1.51Å | |
| F6 | C3 | sing | 1.40Å | 1.32Å | |
| F4 | C3 | sing | 1.40Å | 1.32Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | O7 | sing | 1.43Å | 1.46Å | |
| C23 | C24 | sing | 1.57Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.50Å | |
| C3 | F5 | sing | 1.40Å | 1.32Å | |
| C24 | C22 | sing | 1.54Å | 1.50Å | |
| C24 | C25 | sing | 1.55Å | 1.52Å | |
| O7 | C8 | sing | 1.36Å | 1.37Å | |
| C22 | C21 | sing | 1.54Å | 1.52Å | |
| C25 | N20 | sing | 1.48Å | 1.46Å | |
| C13 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| N20 | C21 | sing | 1.48Å | 1.46Å | |
| N20 | C18 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C18 | sing | 1.48Å | 1.50Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | O19 | doub | 1.22Å | 1.21Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.77Å | |
| C17 | S14 | sing | 1.81Å | 1.75Å | |
| O16 | S14 | doub | 1.42Å | 1.43Å | |
| S14 | O15 | doub | 1.42Å | 1.43Å | |
| 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 | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F33 | C31 | F34 | 108.0° | 109.5° |
| F33 | C31 | F32 | 104.6° | 109.4° |
| F33 | C31 | C29 | 112.1° | 109.5° |
| F34 | C31 | F32 | 107.3° | 109.4° |
| F34 | C31 | C29 | 112.4° | 109.5° |
| F32 | C31 | C29 | 112.0° | 109.5° |
| C31 | C29 | O28 | 115.3° | 126.8° |
| C31 | C29 | C30 | 134.7° | 126.8° |
| O28 | C29 | C30 | 110.0° | 106.5° |
| C29 | O28 | N27 | 107.4° | 111.6° |
| C29 | C30 | C26 | 105.4° | 103.9° |
| C29 | C30 | H18 | 127.3° | 128.0° |
| O28 | N27 | C26 | 105.5° | 111.6° |
| C30 | C26 | N27 | 111.7° | 106.5° |
| C30 | C26 | C24 | 126.1° | 126.8° |
| C26 | C30 | H18 | 127.3° | 128.0° |
| C1 | C2 | C3 | 111.5° | 109.5° |
| C1 | C2 | O7 | 108.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 111.4° | 109.5° |
| N27 | C26 | C24 | 122.1° | 126.8° |
| C26 | C24 | C23 | 120.6° | 119.5° |
| C26 | C24 | C22 | 117.2° | 122.1° |
| C26 | C24 | C25 | 120.6° | 118.2° |
| F6 | C3 | F4 | 106.5° | 109.4° |
| F6 | C3 | C2 | 112.6° | 109.5° |
| F6 | C3 | F5 | 106.7° | 109.5° |
| F4 | C3 | C2 | 112.0° | 109.5° |
| F4 | C3 | F5 | 106.7° | 109.5° |
| C3 | C2 | O7 | 101.5° | 109.4° |
| C2 | C3 | F5 | 112.0° | 109.5° |
| C3 | C2 | H4 | 111.4° | 109.4° |
| C2 | O7 | C8 | 120.6° | 117.0° |
| O7 | C2 | H4 | 112.1° | 109.5° |
| C24 | C23 | C22 | 60.1° | 59.7° |
| C23 | C24 | C22 | 59.9° | 58.9° |
| C23 | C24 | C25 | 115.0° | 118.4° |
| C24 | C23 | H14 | 120.0° | 117.4° |
| C24 | C23 | H15 | 120.0° | 117.5° |
| C23 | C22 | C24 | 60.0° | 61.5° |
| C23 | C22 | C21 | 116.8° | 118.1° |
| C23 | C22 | H13 | 119.4° | 119.5° |
| C22 | C23 | H14 | 120.0° | 117.7° |
| C22 | C23 | H15 | 120.0° | 117.7° |
| C22 | C24 | C25 | 107.2° | 104.9° |
| C24 | C22 | C21 | 107.6° | 104.9° |
| C24 | C22 | H13 | 119.4° | 121.8° |
| C24 | C25 | N20 | 102.8° | 104.4° |
| C24 | C25 | H16 | 111.1° | 110.5° |
| C24 | C25 | H17 | 111.1° | 110.4° |
| O7 | C8 | C13 | 123.3° | 120.1° |
| O7 | C8 | C9 | 115.5° | 120.1° |
| C22 | C21 | N20 | 102.5° | 104.7° |
| C22 | C21 | H11 | 111.2° | 110.4° |
| C22 | C21 | H12 | 111.2° | 110.5° |
| C21 | C22 | H13 | 119.1° | 117.7° |
| C25 | N20 | C21 | 111.6° | 104.3° |
| C25 | N20 | C18 | 131.5° | 127.8° |
| N20 | C25 | H16 | 111.1° | 111.6° |
| N20 | C25 | H17 | 111.1° | 109.4° |
| C8 | C13 | C12 | 119.9° | 120.1° |
| C13 | C8 | C9 | 121.2° | 119.7° |
| C8 | C13 | H7 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.3° | 120.4° |
| C13 | C12 | H6 | 120.3° | 119.8° |
| C12 | C13 | H7 | 120.0° | 119.9° |
| C8 | C9 | C18 | 122.5° | 120.2° |
| C8 | C9 | C10 | 118.6° | 119.6° |
| C21 | N20 | C18 | 116.8° | 127.9° |
| N20 | C21 | H11 | 111.2° | 110.4° |
| N20 | C21 | H12 | 111.2° | 110.5° |
| N20 | C18 | C9 | 119.0° | 120.0° |
| N20 | C18 | O19 | 121.8° | 120.0° |
| C12 | C11 | C10 | 121.1° | 120.3° |
| C12 | C11 | S14 | 119.7° | 119.9° |
| C11 | C12 | H6 | 120.4° | 119.8° |
| C18 | C9 | C10 | 118.8° | 120.2° |
| C9 | C18 | O19 | 119.2° | 120.0° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | H5 | 120.0° | 120.1° |
| C10 | C11 | S14 | 119.2° | 119.8° |
| C11 | C10 | H5 | 120.0° | 120.0° |
| C11 | S14 | C17 | 104.0° | 104.4° |
| C11 | S14 | O16 | 108.3° | 104.3° |
| C11 | S14 | O15 | 108.3° | 104.3° |
| C17 | S14 | O16 | 108.9° | 110.5° |
| C17 | S14 | O15 | 108.3° | 110.5° |
| S14 | C17 | H8 | 109.5° | 109.5° |
| S14 | C17 | H9 | 109.5° | 109.5° |
| S14 | C17 | H10 | 109.5° | 109.5° |
| O16 | S14 | O15 | 118.1° | 121.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.4° |
| H8 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 110.3° |
| H14 | C23 | H15 | 109.5° | 115.5° |
| H16 | C25 | H17 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F33 | C31 | F34 | F32 | 112.3° | 119.9° |
| F33 | C31 | F34 | C29 | 124.2° | 120.1° |
| F33 | C31 | F32 | C29 | 121.7° | 120.0° |
| F33 | C31 | C29 | O28 | 108.3° | 30.0° |
| F33 | C31 | C29 | C30 | 73.1° | 149.7° |
| F34 | C31 | F32 | C29 | 123.8° | 120.0° |
| F34 | C31 | C29 | O28 | 13.6° | 150.0° |
| F34 | C31 | C29 | C30 | 165.1° | 29.6° |
| F32 | C31 | C29 | O28 | 134.5° | 90.0° |
| F32 | C31 | C29 | C30 | 44.2° | 90.3° |
| C31 | C29 | O28 | C30 | 179.0° | 179.7° |
| C31 | C29 | O28 | N27 | 178.9° | 180.0° |
| C31 | C29 | C30 | C26 | 178.6° | 179.9° |
| C31 | C29 | C30 | H18 | 1.5° | 0.2° |
| O28 | C29 | C30 | C26 | 0.1° | 0.4° |
| C29 | O28 | N27 | C26 | 0.1° | 0.0° |
| O28 | C29 | C30 | H18 | 179.8° | 180.0° |
| C30 | C29 | O28 | N27 | 0.1° | 0.3° |
| C29 | C30 | C26 | H18 | 180.0° | 179.6° |
| C29 | C30 | C26 | N27 | 0.2° | 0.4° |
| C29 | C30 | C26 | C24 | 176.0° | 179.9° |
| O28 | N27 | C26 | C30 | 0.2° | 0.2° |
| O28 | N27 | C26 | C24 | 176.2° | 180.0° |
| C30 | C26 | N27 | C24 | 176.4° | 179.7° |
| C30 | C26 | C24 | C23 | 22.4° | 125.1° |
| C30 | C26 | C24 | C22 | 47.1° | 165.2° |
| C30 | C26 | C24 | C25 | 179.4° | 32.3° |
| C1 | C2 | C3 | F6 | 70.2° | 180.0° |
| C1 | C2 | C3 | F4 | 49.8° | 60.0° |
| C1 | C2 | C3 | O7 | 115.4° | 120.0° |
| C1 | C2 | C3 | H4 | 125.1° | 120.0° |
| C1 | C2 | O7 | H4 | 123.5° | 120.1° |
| C1 | C2 | C3 | F5 | 169.6° | 60.0° |
| C1 | C2 | O7 | C8 | 115.0° | 85.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| N27 | C26 | C24 | C23 | 161.7° | 55.2° |
| N27 | C26 | C24 | C22 | 128.8° | 14.5° |
| N27 | C26 | C24 | C25 | 4.7° | 147.3° |
| N27 | C26 | C30 | H18 | 179.8° | 180.0° |
| C26 | C24 | C23 | C22 | 105.7° | 111.8° |
| C26 | C24 | C23 | C25 | 158.2° | 157.4° |
| C26 | C24 | C22 | C25 | 139.2° | 138.0° |
| C26 | C24 | C22 | C21 | 137.3° | 138.3° |
| C26 | C24 | C25 | N20 | 152.6° | 164.2° |
| C26 | C24 | C22 | H13 | 2.4° | 1.3° |
| C26 | C24 | C23 | H14 | 3.8° | 140.6° |
| C26 | C24 | C23 | H15 | 144.9° | 4.1° |
| C26 | C24 | C25 | H16 | 88.5° | 44.1° |
| C26 | C24 | C25 | H17 | 33.7° | 78.3° |
| C24 | C26 | C30 | H18 | 4.0° | 0.3° |
| F6 | C3 | F4 | C2 | 123.5° | 120.0° |
| F6 | C3 | F4 | F5 | 113.7° | 120.0° |
| F6 | C3 | C2 | F5 | 120.3° | 120.0° |
| F6 | C3 | C2 | O7 | 174.4° | 60.0° |
| F6 | C3 | C2 | H4 | 54.9° | 60.0° |
| F4 | C3 | C2 | F5 | 119.7° | 120.0° |
| F4 | C3 | C2 | O7 | 65.6° | 60.0° |
| F4 | C3 | C2 | H4 | 174.9° | 179.9° |
| C3 | C2 | O7 | H4 | 119.0° | 119.9° |
| C3 | C2 | O7 | C8 | 127.5° | 155.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| O7 | C2 | C3 | F5 | 54.1° | 180.0° |
| C2 | O7 | C8 | C13 | 12.2° | 5.6° |
| C2 | O7 | C8 | C9 | 166.5° | 174.1° |
| O7 | C2 | C1 | H1 | 69.1° | 60.0° |
| O7 | C2 | C1 | H2 | 171.0° | 180.0° |
| O7 | C2 | C1 | H3 | 51.0° | 60.0° |
| C24 | C23 | C22 | H14 | 109.5° | 107.2° |
| C24 | C23 | C22 | H15 | 109.5° | 107.2° |
| C23 | C24 | C22 | C25 | 109.4° | 114.5° |
| C24 | C23 | C22 | C21 | 95.7° | 92.4° |
| C23 | C24 | C25 | N20 | 49.2° | 38.1° |
| C24 | C23 | C22 | H13 | 108.9° | 112.5° |
| C24 | C23 | H14 | H15 | 144.7° | 145.4° |
| C23 | C24 | C25 | H16 | 69.8° | 158.2° |
| C23 | C24 | C25 | H17 | 168.1° | 79.3° |
| C23 | C22 | C21 | H13 | 155.5° | 155.6° |
| C23 | C22 | C21 | N20 | 46.6° | 41.4° |
| C23 | C22 | C21 | H11 | 165.5° | 77.3° |
| C23 | C22 | C21 | H12 | 72.3° | 160.4° |
| C22 | C23 | H14 | H15 | 144.7° | 146.4° |
| F5 | C3 | C2 | H4 | 65.4° | 60.0° |
| C24 | C22 | C21 | H13 | 139.8° | 139.1° |
| C22 | C24 | C25 | N20 | 15.1° | 24.2° |
| C24 | C22 | C21 | N20 | 18.1° | 23.9° |
| C24 | C22 | C21 | H11 | 100.8° | 142.6° |
| C24 | C22 | C21 | H12 | 137.0° | 95.0° |
| C22 | C24 | C25 | H16 | 134.0° | 95.9° |
| C22 | C24 | C25 | H17 | 103.9° | 141.7° |
| C25 | C24 | C22 | C21 | 1.9° | 0.2° |
| C24 | C25 | N20 | H16 | 118.9° | 119.3° |
| C24 | C25 | N20 | H17 | 118.9° | 118.2° |
| C24 | C25 | N20 | C21 | 28.4° | 39.9° |
| C24 | C25 | N20 | C18 | 150.6° | 140.3° |
| C25 | C24 | C22 | H13 | 141.6° | 136.7° |
| C25 | C24 | C23 | H14 | 154.4° | 16.7° |
| C25 | C24 | C23 | H15 | 13.4° | 161.5° |
| C24 | C25 | H16 | H17 | 123.1° | 122.4° |
| O7 | C8 | C13 | C9 | 178.6° | 179.7° |
| O7 | C8 | C13 | C12 | 178.5° | 179.7° |
| O7 | C8 | C9 | C18 | 3.0° | 0.4° |
| O7 | C8 | C9 | C10 | 178.6° | 179.7° |
| C8 | O7 | C2 | H4 | 8.5° | 35.1° |
| O7 | C8 | C13 | H7 | 1.5° | 0.3° |
| C22 | C21 | N20 | C25 | 29.5° | 39.9° |
| C22 | C21 | N20 | H11 | 118.9° | 118.8° |
| C22 | C21 | N20 | H12 | 118.9° | 119.0° |
| C22 | C21 | N20 | C18 | 149.6° | 140.4° |
| C22 | C21 | H11 | H12 | 123.2° | 122.4° |
| C21 | C22 | C23 | H14 | 154.8° | 14.7° |
| C21 | C22 | C23 | H15 | 13.9° | 160.4° |
| C25 | N20 | C21 | C18 | 179.2° | 179.7° |
| C25 | N20 | C18 | C9 | 3.8° | 174.9° |
| C25 | N20 | C18 | O19 | 176.0° | 5.1° |
| C25 | N20 | C21 | H11 | 89.4° | 158.6° |
| C25 | N20 | C21 | H12 | 148.4° | 79.1° |
| N20 | C25 | H16 | H17 | 123.1° | 121.9° |
| C8 | C13 | C12 | H7 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C8 | C9 | C18 | 175.7° | 179.9° |
| C13 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C13 | C12 | H6 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.1° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | S14 | 177.4° | 179.9° |
| C8 | C9 | C18 | N20 | 68.1° | 145.3° |
| C8 | C9 | C18 | C10 | 175.6° | 179.9° |
| C8 | C9 | C18 | O19 | 112.1° | 34.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H5 | 179.9° | 179.9° |
| C9 | C8 | C13 | H7 | 179.9° | 180.0° |
| C21 | N20 | C18 | C9 | 175.2° | 4.8° |
| C21 | N20 | C18 | O19 | 5.1° | 175.2° |
| N20 | C21 | H11 | H12 | 123.2° | 122.3° |
| N20 | C21 | C22 | H13 | 157.9° | 163.0° |
| C21 | N20 | C25 | H16 | 147.4° | 79.4° |
| C21 | N20 | C25 | H17 | 90.5° | 158.1° |
| N20 | C18 | C9 | O19 | 179.7° | 180.0° |
| N20 | C18 | C9 | C10 | 116.3° | 34.8° |
| C18 | N20 | C21 | H11 | 91.5° | 21.6° |
| C18 | N20 | C21 | H12 | 30.8° | 100.6° |
| C18 | N20 | C25 | H16 | 31.7° | 100.3° |
| C18 | N20 | C25 | H17 | 90.5° | 22.2° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | S14 | 177.6° | 180.0° |
| C12 | C11 | S14 | C17 | 7.5° | 90.0° |
| C12 | C11 | S14 | O16 | 108.3° | 153.9° |
| C12 | C11 | S14 | O15 | 122.5° | 26.0° |
| C12 | C11 | C10 | H5 | 179.8° | 179.9° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C18 | C9 | C10 | C11 | 175.6° | 180.0° |
| C18 | C9 | C10 | H5 | 4.3° | 0.0° |
| C10 | C9 | C18 | O19 | 63.4° | 145.2° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | S14 | 177.3° | 180.0° |
| C10 | C11 | S14 | C17 | 170.2° | 90.0° |
| C10 | C11 | S14 | O16 | 74.1° | 26.1° |
| C10 | C11 | S14 | O15 | 55.1° | 154.0° |
| C10 | C11 | C12 | H6 | 179.8° | 180.0° |
| C11 | S14 | C17 | O16 | 115.3° | 111.7° |
| C11 | S14 | C17 | O15 | 115.1° | 111.6° |
| C11 | S14 | O16 | O15 | 123.5° | 116.8° |
| S14 | C11 | C10 | H5 | 2.6° | 0.0° |
| S14 | C11 | C12 | H6 | 2.6° | 0.0° |
| C11 | S14 | C17 | H8 | 180.0° | 60.0° |
| C11 | S14 | C17 | H9 | 60.0° | 179.9° |
| C11 | S14 | C17 | H10 | 60.0° | 60.0° |
| C17 | S14 | O16 | O15 | 124.0° | 131.5° |
| S14 | C17 | H8 | H9 | 120.0° | 120.0° |
| S14 | C17 | H8 | H10 | 120.0° | 120.1° |
| S14 | C17 | H9 | H10 | 120.0° | 120.1° |
| O16 | S14 | C17 | H8 | 64.7° | 171.7° |
| O16 | S14 | C17 | H9 | 175.3° | 68.4° |
| O16 | S14 | C17 | H10 | 55.3° | 51.7° |
| O15 | S14 | C17 | H8 | 64.9° | 51.6° |
| O15 | S14 | C17 | H9 | 55.0° | 68.3° |
| O15 | S14 | C17 | H10 | 175.1° | 171.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 54.9° | 60.0° |
| H2 | C1 | C2 | H4 | 65.1° | 60.0° |
| H3 | C1 | C2 | H4 | 174.9° | 180.0° |
| H6 | C12 | C13 | H7 | 0.0° | 0.0° |
| H8 | C17 | H9 | H10 | 120.0° | 119.9° |
| H11 | C21 | C22 | H13 | 39.0° | 78.3° |
| H12 | C21 | C22 | H13 | 83.2° | 44.0° |
| H13 | C22 | C23 | H14 | 0.6° | 140.4° |
| H13 | C22 | C23 | H15 | 141.5° | 5.2° |
