A1JVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR20 | C19 | sing | 1.89Å | 1.90Å | |
| C21 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| F23 | C22 | sing | 1.35Å | 1.35Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| F9 | C7 | sing | 1.40Å | 1.38Å | |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | S25 | sing | 1.77Å | 1.74Å | |
| C10 | C7 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C17 | N16 | sing | 1.38Å | 1.39Å | |
| C7 | F8 | sing | 1.40Å | 1.38Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| S25 | C26 | sing | 1.77Å | 1.77Å | |
| C11 | C4 | sing | 1.53Å | 1.54Å | |
| N16 | C26 | sing | 1.34Å | 1.38Å | |
| N16 | C15 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C26 | O27 | doub | 1.22Å | 1.21Å | |
| C15 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N12 | sing | 1.35Å | 1.34Å | |
| C13 | O14 | doub | 1.21Å | 1.23Å | |
| N12 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.51Å | 1.54Å | |
| O3 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | O1 | sing | 1.34Å | 1.25Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR20 | C19 | C21 | 119.2° | 119.6° |
| BR20 | C19 | C18 | 118.6° | 119.6° |
| C19 | C21 | C22 | 117.6° | 119.4° |
| C21 | C19 | C18 | 122.2° | 120.8° |
| C19 | C21 | H10 | 121.2° | 120.3° |
| C21 | C22 | F23 | 119.7° | 120.0° |
| C21 | C22 | C24 | 122.3° | 119.9° |
| C22 | C21 | H10 | 121.2° | 120.3° |
| F23 | C22 | C24 | 118.0° | 120.1° |
| C19 | C18 | C17 | 118.4° | 120.8° |
| C19 | C18 | H14 | 120.8° | 119.5° |
| C22 | C24 | C17 | 118.4° | 121.6° |
| C22 | C24 | S25 | 130.1° | 132.4° |
| F9 | C7 | C10 | 109.4° | 109.5° |
| F9 | C7 | F8 | 104.2° | 109.5° |
| F9 | C7 | C6 | 109.5° | 109.4° |
| C18 | C17 | C24 | 121.1° | 117.6° |
| C18 | C17 | N16 | 126.4° | 127.9° |
| C17 | C18 | H14 | 120.8° | 119.7° |
| C17 | C24 | S25 | 111.4° | 106.1° |
| C24 | C17 | N16 | 112.4° | 114.5° |
| C24 | S25 | C26 | 91.3° | 94.7° |
| C7 | C10 | C11 | 110.7° | 109.5° |
| C10 | C7 | F8 | 109.4° | 109.5° |
| C10 | C7 | C6 | 114.4° | 109.5° |
| C7 | C10 | H5 | 109.2° | 109.5° |
| C7 | C10 | H6 | 109.2° | 109.5° |
| C10 | C11 | C4 | 111.6° | 109.5° |
| C11 | C10 | H5 | 109.2° | 109.4° |
| C11 | C10 | H6 | 109.2° | 109.5° |
| C10 | C11 | H12 | 108.9° | 109.4° |
| C10 | C11 | H13 | 108.9° | 109.5° |
| C17 | N16 | C26 | 115.2° | 118.7° |
| C17 | N16 | C15 | 123.2° | 120.7° |
| F8 | C7 | C6 | 109.4° | 109.5° |
| C7 | C6 | C5 | 110.9° | 109.5° |
| C7 | C6 | H3 | 109.1° | 109.5° |
| C7 | C6 | H4 | 109.1° | 109.5° |
| S25 | C26 | N16 | 109.7° | 106.1° |
| S25 | C26 | O27 | 124.7° | 127.0° |
| C11 | C4 | N12 | 110.6° | 109.5° |
| C11 | C4 | C5 | 109.7° | 109.5° |
| C11 | C4 | C2 | 110.7° | 109.5° |
| C4 | C11 | H12 | 108.9° | 109.5° |
| C4 | C11 | H13 | 109.0° | 109.5° |
| C26 | N16 | C15 | 121.3° | 120.6° |
| N16 | C26 | O27 | 125.5° | 126.9° |
| N16 | C15 | C13 | 106.4° | 109.5° |
| N16 | C15 | H8 | 110.2° | 109.5° |
| N16 | C15 | H9 | 110.3° | 109.5° |
| C6 | C5 | C4 | 112.4° | 109.5° |
| C6 | C5 | H1 | 108.7° | 109.5° |
| C6 | C5 | H2 | 108.7° | 109.4° |
| C5 | C6 | H3 | 109.1° | 109.4° |
| C5 | C6 | H4 | 109.1° | 109.4° |
| C15 | C13 | N12 | 117.0° | 120.0° |
| C15 | C13 | O14 | 120.0° | 120.0° |
| C13 | C15 | H8 | 110.3° | 109.4° |
| C13 | C15 | H9 | 110.2° | 109.5° |
| N12 | C13 | O14 | 123.0° | 120.0° |
| C13 | N12 | C4 | 123.2° | 120.0° |
| C13 | N12 | H7 | 118.4° | 120.0° |
| N12 | C4 | C5 | 111.4° | 109.4° |
| N12 | C4 | C2 | 107.8° | 109.4° |
| C4 | N12 | H7 | 118.4° | 120.0° |
| C5 | C4 | C2 | 106.6° | 109.5° |
| C4 | C5 | H1 | 108.7° | 109.5° |
| C4 | C5 | H2 | 108.7° | 109.4° |
| C4 | C2 | O3 | 117.8° | 120.0° |
| C4 | C2 | O1 | 114.7° | 120.0° |
| O3 | C2 | O1 | 127.5° | 120.0° |
| C2 | O1 | H11 | 109.5° | 117.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR20 | C19 | C21 | C18 | 176.4° | 179.6° |
| BR20 | C19 | C21 | C22 | 176.2° | 180.0° |
| BR20 | C19 | C18 | C17 | 175.6° | 179.7° |
| BR20 | C19 | C21 | H10 | 3.7° | 0.4° |
| BR20 | C19 | C18 | H14 | 4.4° | 0.4° |
| C19 | C21 | C22 | H10 | 180.0° | 179.6° |
| C19 | C21 | C22 | F23 | 177.8° | 179.9° |
| C19 | C21 | C22 | C24 | 0.3° | 0.4° |
| C21 | C19 | C18 | C17 | 0.9° | 0.1° |
| C21 | C19 | C18 | H14 | 179.1° | 180.0° |
| C21 | C22 | F23 | C24 | 178.2° | 179.7° |
| C22 | C21 | C19 | C18 | 0.2° | 0.4° |
| C21 | C22 | C24 | C17 | 1.1° | 0.1° |
| C21 | C22 | C24 | S25 | 176.3° | 179.9° |
| F23 | C22 | C24 | C17 | 177.0° | 179.8° |
| F23 | C22 | C24 | S25 | 1.9° | 0.2° |
| F23 | C22 | C21 | H10 | 2.2° | 0.3° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | C24 | 1.7° | 0.2° |
| C19 | C18 | C17 | N16 | 175.3° | 180.0° |
| C18 | C19 | C21 | H10 | 179.8° | 180.0° |
| C22 | C24 | C17 | C18 | 1.8° | 0.2° |
| C22 | C24 | C17 | S25 | 176.1° | 180.0° |
| C22 | C24 | C17 | N16 | 175.6° | 180.0° |
| C22 | C24 | S25 | C26 | 174.8° | 180.0° |
| C24 | C22 | C21 | H10 | 179.7° | 180.0° |
| F9 | C7 | C10 | F8 | 113.6° | 120.0° |
| F9 | C7 | C10 | C6 | 123.3° | 120.0° |
| F9 | C7 | C10 | C11 | 178.4° | 180.0° |
| F9 | C7 | F8 | C6 | 117.1° | 120.0° |
| F9 | C7 | C6 | C5 | 176.2° | 180.0° |
| F9 | C7 | C6 | H3 | 63.6° | 60.0° |
| F9 | C7 | C6 | H4 | 55.9° | 60.0° |
| F9 | C7 | C10 | H5 | 58.3° | 60.0° |
| F9 | C7 | C10 | H6 | 61.4° | 60.0° |
| C18 | C17 | C24 | N16 | 177.4° | 179.8° |
| C18 | C17 | C24 | S25 | 177.8° | 179.8° |
| C18 | C17 | N16 | C26 | 177.1° | 179.8° |
| C18 | C17 | N16 | C15 | 2.7° | 0.2° |
| C17 | C24 | S25 | C26 | 0.6° | 0.0° |
| C24 | C17 | N16 | C26 | 0.1° | 0.1° |
| C24 | C17 | N16 | C15 | 174.6° | 180.0° |
| C24 | C17 | C18 | H14 | 178.3° | 179.7° |
| S25 | C24 | C17 | N16 | 0.4° | 0.1° |
| C24 | S25 | C26 | N16 | 0.7° | 0.0° |
| C24 | S25 | C26 | O27 | 175.1° | 180.0° |
| C7 | C10 | C11 | H5 | 120.2° | 120.0° |
| C7 | C10 | C11 | H6 | 120.2° | 120.0° |
| C10 | C7 | F8 | C6 | 126.0° | 120.0° |
| C7 | C10 | C11 | C4 | 56.0° | 60.0° |
| C10 | C7 | C6 | C5 | 52.9° | 60.0° |
| C10 | C7 | C6 | H3 | 173.1° | 60.0° |
| C10 | C7 | C6 | H4 | 67.3° | 180.0° |
| C7 | C10 | H5 | H6 | 119.4° | 120.0° |
| C7 | C10 | C11 | H12 | 176.3° | 60.0° |
| C7 | C10 | C11 | H13 | 64.3° | 180.0° |
| C11 | C10 | C7 | F8 | 67.9° | 60.0° |
| C11 | C10 | C7 | C6 | 55.1° | 60.0° |
| C10 | C11 | C4 | H12 | 120.3° | 120.0° |
| C10 | C11 | C4 | H13 | 120.3° | 120.0° |
| C10 | C11 | C4 | N12 | 67.5° | 60.0° |
| C10 | C11 | C4 | C5 | 55.8° | 60.0° |
| C10 | C11 | C4 | C2 | 173.1° | 180.0° |
| C11 | C10 | H5 | H6 | 119.5° | 120.0° |
| C10 | C11 | H12 | H13 | 119.0° | 120.0° |
| C17 | N16 | C26 | S25 | 0.6° | 0.0° |
| C17 | N16 | C26 | C15 | 174.6° | 180.0° |
| C17 | N16 | C26 | O27 | 175.1° | 179.9° |
| C17 | N16 | C15 | C13 | 75.0° | 90.0° |
| C17 | N16 | C15 | H8 | 44.5° | 30.0° |
| C17 | N16 | C15 | H9 | 165.5° | 149.9° |
| N16 | C17 | C18 | H14 | 4.7° | 0.1° |
| F8 | C7 | C6 | C5 | 70.2° | 60.0° |
| F8 | C7 | C6 | H3 | 50.1° | 180.0° |
| F8 | C7 | C6 | H4 | 169.6° | 60.0° |
| F8 | C7 | C10 | H5 | 171.9° | 180.0° |
| F8 | C7 | C10 | H6 | 52.3° | 60.0° |
| C7 | C6 | C5 | H3 | 120.2° | 120.0° |
| C7 | C6 | C5 | H4 | 120.2° | 120.1° |
| C7 | C6 | C5 | C4 | 52.1° | 60.0° |
| C7 | C6 | C5 | H1 | 68.3° | 180.0° |
| C7 | C6 | C5 | H2 | 172.5° | 60.0° |
| C7 | C6 | H3 | H4 | 119.3° | 120.1° |
| C6 | C7 | C10 | H5 | 65.1° | 60.0° |
| C6 | C7 | C10 | H6 | 175.3° | 180.0° |
| S25 | C26 | N16 | O27 | 175.7° | 180.0° |
| S25 | C26 | N16 | C15 | 175.2° | 180.0° |
| C11 | C4 | C5 | C6 | 53.8° | 60.0° |
| C11 | C4 | N12 | C13 | 71.6° | 60.0° |
| C11 | C4 | N12 | C5 | 122.3° | 120.0° |
| C11 | C4 | N12 | C2 | 121.2° | 120.0° |
| C11 | C4 | C5 | C2 | 119.9° | 120.0° |
| C11 | C4 | C2 | O3 | 18.0° | 95.0° |
| C11 | C4 | C2 | O1 | 161.2° | 85.0° |
| C11 | C4 | C5 | H1 | 66.6° | 180.0° |
| C11 | C4 | C5 | H2 | 174.3° | 60.0° |
| C4 | C11 | C10 | H5 | 64.2° | 60.0° |
| C4 | C11 | C10 | H6 | 176.2° | 180.0° |
| C11 | C4 | N12 | H7 | 108.4° | 120.0° |
| C4 | C11 | H12 | H13 | 119.0° | 120.0° |
| C26 | N16 | C15 | C13 | 99.1° | 90.1° |
| C26 | N16 | C15 | H8 | 141.4° | 150.0° |
| C26 | N16 | C15 | H9 | 20.4° | 30.0° |
| C15 | N16 | C26 | O27 | 0.6° | 0.0° |
| N16 | C15 | C13 | H8 | 119.5° | 120.0° |
| N16 | C15 | C13 | H9 | 119.5° | 120.1° |
| N16 | C15 | C13 | N12 | 147.4° | 180.0° |
| N16 | C15 | C13 | O14 | 32.5° | 0.1° |
| N16 | C15 | H8 | H9 | 121.4° | 120.0° |
| C6 | C5 | C4 | N12 | 69.0° | 60.0° |
| C6 | C5 | C4 | H1 | 120.4° | 120.1° |
| C6 | C5 | C4 | H2 | 120.4° | 120.0° |
| C6 | C5 | C4 | C2 | 173.7° | 180.0° |
| C6 | C5 | H1 | H2 | 118.7° | 120.0° |
| C5 | C6 | H3 | H4 | 119.3° | 119.9° |
| C15 | C13 | N12 | O14 | 180.0° | 180.0° |
| C15 | C13 | N12 | C4 | 177.0° | 180.0° |
| C15 | C13 | N12 | H7 | 3.0° | 0.0° |
| C13 | C15 | H8 | H9 | 121.4° | 120.0° |
| C13 | N12 | C4 | H7 | 180.0° | 179.9° |
| C13 | N12 | C4 | C5 | 166.2° | 180.0° |
| C13 | N12 | C4 | C2 | 49.6° | 60.0° |
| N12 | C13 | C15 | H8 | 27.9° | 60.0° |
| N12 | C13 | C15 | H9 | 93.1° | 60.0° |
| O14 | C13 | N12 | C4 | 3.1° | 0.0° |
| O14 | C13 | N12 | H7 | 176.9° | 179.9° |
| O14 | C13 | C15 | H8 | 152.0° | 120.0° |
| O14 | C13 | C15 | H9 | 87.0° | 120.0° |
| N12 | C4 | C5 | C2 | 117.3° | 119.9° |
| N12 | C4 | C2 | O3 | 139.1° | 145.0° |
| N12 | C4 | C2 | O1 | 40.0° | 35.1° |
| N12 | C4 | C5 | H1 | 170.6° | 60.0° |
| N12 | C4 | C5 | H2 | 51.5° | 180.0° |
| N12 | C4 | C11 | H12 | 52.9° | 180.0° |
| N12 | C4 | C11 | H13 | 172.2° | 60.0° |
| C5 | C4 | C2 | O3 | 101.2° | 25.1° |
| C5 | C4 | C2 | O1 | 79.6° | 155.0° |
| C4 | C5 | H1 | H2 | 118.6° | 119.9° |
| C4 | C5 | C6 | H3 | 172.3° | 60.1° |
| C4 | C5 | C6 | H4 | 68.1° | 180.0° |
| C5 | C4 | N12 | H7 | 13.8° | 0.0° |
| C5 | C4 | C11 | H12 | 176.1° | 60.0° |
| C5 | C4 | C11 | H13 | 64.5° | 179.9° |
| C4 | C2 | O3 | O1 | 179.0° | 179.9° |
| C2 | C4 | C5 | H1 | 53.3° | 59.9° |
| C2 | C4 | C5 | H2 | 65.9° | 60.0° |
| C2 | C4 | N12 | H7 | 130.4° | 120.0° |
| C4 | C2 | O1 | H11 | 179.0° | 180.0° |
| C2 | C4 | C11 | H12 | 66.6° | 60.0° |
| C2 | C4 | C11 | H13 | 52.8° | 60.0° |
| O3 | C2 | O1 | H11 | 0.0° | 0.0° |
| H1 | C5 | C6 | H3 | 51.9° | 60.0° |
| H1 | C5 | C6 | H4 | 171.5° | 59.9° |
| H2 | C5 | C6 | H3 | 67.3° | NaN° |
| H2 | C5 | C6 | H4 | 52.3° | 60.1° |
| H5 | C10 | C11 | H12 | 56.2° | 180.0° |
| H5 | C10 | C11 | H13 | 175.5° | 60.0° |
| H6 | C10 | C11 | H12 | 63.5° | 60.0° |
| H6 | C10 | C11 | H13 | 55.9° | 60.0° |
