BR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C1 | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.48Å | 1.48Å | |
| C1 | N12 | sing | 1.35Å | 1.35Å | |
| C4 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| F10 | C4 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| N11 | C5 | sing | 1.40Å | 1.31Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | F9 | sing | 1.35Å | 1.34Å | |
| S24 | N11 | sing | 1.66Å | 1.68Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N12 | C13 | sing | 1.47Å | 1.42Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C18 | sing | 1.51Å | 1.43Å | |
| C13 | C14 | sing | 1.52Å | 1.40Å | |
| C14 | C15 | doub | 1.35Å | 1.39Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.48Å | 1.39Å | |
| C15 | C19 | sing | 1.47Å | 1.36Å | |
| N17 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | N21 | doub | 1.32Å | 1.33Å | |
| C18 | N17 | doub | 1.29Å | 1.34Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | O22 | sing | 1.36Å | 1.35Å | |
| C19 | N20 | doub | 1.32Å | 1.32Å | |
| N21 | N20 | sing | 1.28Å | 1.37Å | |
| O22 | C23 | sing | 1.43Å | 1.42Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| O32 | S24 | doub | 1.42Å | 1.46Å | |
| C25 | S24 | sing | 1.76Å | 1.77Å | |
| S24 | O31 | doub | 1.42Å | 1.47Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C1 | C2 | 121.4° | 120.0° |
| O3 | C1 | N12 | 125.5° | 120.0° |
| C2 | C1 | N12 | 113.0° | 119.9° |
| C1 | C2 | C4 | 116.1° | 120.2° |
| C1 | C2 | C8 | 124.4° | 120.2° |
| C1 | N12 | C13 | 129.9° | 120.0° |
| C1 | N12 | HN12 | 115.1° | 120.0° |
| C4 | C2 | C8 | 119.5° | 119.6° |
| C2 | C4 | F10 | 119.4° | 120.1° |
| C2 | C4 | C5 | 120.0° | 119.8° |
| C2 | C8 | C7 | 120.4° | 120.0° |
| C2 | C8 | F9 | 119.9° | 120.0° |
| F10 | C4 | C5 | 120.5° | 120.1° |
| C4 | C5 | N11 | 117.7° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| N11 | C5 | C6 | 121.7° | 120.0° |
| C5 | N11 | S24 | 130.0° | 120.0° |
| C5 | N11 | HN11 | 103.1° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.3° |
| C5 | C6 | H6 | 120.2° | 119.8° |
| C7 | C6 | H6 | 120.2° | 119.9° |
| C6 | C7 | C8 | 119.8° | 120.3° |
| C6 | C7 | H7 | 120.1° | 119.9° |
| C8 | C7 | H7 | 120.1° | 119.9° |
| C7 | C8 | F9 | 119.7° | 120.1° |
| S24 | N11 | HN11 | 103.1° | 120.0° |
| N11 | S24 | O32 | 105.8° | 106.4° |
| N11 | S24 | C25 | 99.8° | 107.2° |
| N11 | S24 | O31 | 107.3° | 106.4° |
| C13 | N12 | HN12 | 115.1° | 120.0° |
| N12 | C13 | C18 | 119.1° | 107.8° |
| N12 | C13 | C14 | 122.6° | 107.8° |
| N12 | C13 | H13 | 53.2° | 107.6° |
| C18 | C13 | C14 | 118.3° | 117.6° |
| C13 | C18 | N17 | 125.2° | 120.3° |
| C13 | C18 | H18 | 117.4° | 119.8° |
| C18 | C13 | H13 | 162.8° | 107.8° |
| C13 | C14 | C15 | 117.1° | 117.1° |
| C13 | C14 | H14 | 121.4° | 121.5° |
| C14 | C13 | H13 | 71.7° | 107.8° |
| C15 | C14 | H14 | 121.5° | 121.4° |
| C14 | C15 | C16 | 119.4° | 120.7° |
| C14 | C15 | C19 | 134.3° | 135.9° |
| C16 | C15 | C19 | 106.3° | 103.4° |
| C15 | C16 | N17 | 126.3° | 121.4° |
| C15 | C16 | N21 | 105.0° | 105.0° |
| C15 | C19 | O22 | 127.0° | 127.4° |
| C15 | C19 | N20 | 112.1° | 105.3° |
| N17 | C16 | N21 | 128.7° | 133.6° |
| C16 | N17 | C18 | 113.7° | 122.9° |
| C16 | N21 | N20 | 112.7° | 113.0° |
| N17 | C18 | H18 | 117.4° | 119.8° |
| O22 | C19 | N20 | 121.0° | 127.3° |
| C19 | O22 | C23 | 116.6° | 117.0° |
| C19 | N20 | N21 | 104.0° | 113.3° |
| O22 | C23 | H23 | 109.5° | 109.4° |
| O22 | C23 | H23A | 109.4° | 109.5° |
| O22 | C23 | H23B | 109.5° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| O32 | S24 | C25 | 109.6° | 106.4° |
| O32 | S24 | O31 | 121.7° | 123.1° |
| C25 | S24 | O31 | 110.3° | 106.4° |
| S24 | C25 | C26 | 119.1° | 120.0° |
| S24 | C25 | C30 | 120.0° | 120.0° |
| C26 | C25 | C30 | 120.9° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C25 | C30 | C29 | 119.9° | 120.0° |
| C25 | C30 | H30 | 120.0° | 120.0° |
| C27 | C26 | H26 | 120.0° | 120.0° |
| C26 | C27 | C28 | 119.8° | 120.0° |
| C26 | C27 | H27 | 120.1° | 119.9° |
| C28 | C27 | H27 | 120.1° | 120.0° |
| C27 | C28 | C29 | 119.7° | 120.0° |
| C27 | C28 | H28 | 120.1° | 119.9° |
| C29 | C28 | H28 | 120.1° | 120.1° |
| C28 | C29 | C30 | 119.7° | 120.0° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C30 | C29 | H29 | 120.1° | 120.0° |
| C29 | C30 | H30 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C1 | C2 | N12 | 178.4° | 179.7° |
| O3 | C1 | C2 | C4 | 60.6° | 89.4° |
| O3 | C1 | C2 | C8 | 120.4° | 90.3° |
| O3 | C1 | N12 | C13 | 1.1° | 0.3° |
| O3 | C1 | N12 | HN12 | 178.9° | 179.7° |
| C1 | C2 | C4 | C8 | 179.0° | 179.7° |
| C1 | C2 | C4 | F10 | 1.1° | 0.1° |
| C1 | C2 | C4 | C5 | 177.6° | 180.0° |
| C1 | C2 | C8 | C7 | 177.9° | 179.8° |
| C1 | C2 | C8 | F9 | 1.5° | 0.0° |
| C2 | C1 | N12 | C13 | 179.4° | 180.0° |
| C2 | C1 | N12 | HN12 | 0.6° | 0.0° |
| N12 | C1 | C2 | C4 | 117.8° | 90.3° |
| N12 | C1 | C2 | C8 | 61.2° | 90.0° |
| C1 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C1 | N12 | C13 | C18 | 159.8° | 85.0° |
| C1 | N12 | C13 | C14 | 20.9° | 147.1° |
| C1 | N12 | C13 | H13 | 1.8° | 31.0° |
| C2 | C4 | F10 | C5 | 178.7° | 179.9° |
| C2 | C4 | C5 | N11 | 178.0° | 180.0° |
| C2 | C4 | C5 | C6 | 0.9° | 0.0° |
| C4 | C2 | C8 | C7 | 1.0° | 0.5° |
| C4 | C2 | C8 | F9 | 179.6° | 179.7° |
| C8 | C2 | C4 | F10 | 179.9° | 179.7° |
| C8 | C2 | C4 | C5 | 1.4° | 0.3° |
| C2 | C8 | C7 | C6 | 0.0° | 0.5° |
| C2 | C8 | C7 | F9 | 179.4° | 179.8° |
| C2 | C8 | C7 | H7 | 180.0° | 179.6° |
| F10 | C4 | C5 | N11 | 0.7° | 0.0° |
| F10 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | C5 | N11 | C6 | 178.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | N11 | S24 | 176.5° | 144.5° |
| C4 | C5 | N11 | HN11 | 63.5° | 35.5° |
| N11 | C5 | C6 | C7 | 178.9° | 180.0° |
| N11 | C5 | C6 | H6 | 1.1° | 0.0° |
| C5 | N11 | S24 | HN11 | 120.0° | 180.0° |
| C5 | N11 | S24 | O32 | 153.8° | 53.2° |
| C5 | N11 | S24 | C25 | 92.5° | 60.4° |
| C5 | N11 | S24 | O31 | 22.5° | 173.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.2° |
| C5 | C6 | C7 | H7 | 179.5° | 179.9° |
| C6 | C5 | N11 | S24 | 2.4° | 35.5° |
| C6 | C5 | N11 | HN11 | 117.6° | 144.5° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | F9 | 179.5° | 179.7° |
| H6 | C6 | C7 | C8 | 179.5° | 179.8° |
| H6 | C6 | C7 | H7 | 0.5° | 0.1° |
| H7 | C7 | C8 | F9 | 0.6° | 0.1° |
| N11 | S24 | O32 | C25 | 106.7° | 114.1° |
| N11 | S24 | O32 | O31 | 122.6° | 123.0° |
| N11 | S24 | C25 | O31 | 112.7° | 113.5° |
| N11 | S24 | C25 | C26 | 82.2° | 89.7° |
| N11 | S24 | C25 | C30 | 96.1° | 89.9° |
| HN11 | N11 | S24 | O32 | 33.8° | 126.9° |
| HN11 | N11 | S24 | C25 | 147.5° | 119.6° |
| HN11 | N11 | S24 | O31 | 97.6° | 6.1° |
| N12 | C13 | C18 | C14 | 179.3° | 122.0° |
| N12 | C13 | C18 | H13 | 58.4° | 115.9° |
| N12 | C13 | C14 | H13 | 16.0° | 115.9° |
| N12 | C13 | C14 | C15 | 178.8° | 122.1° |
| N12 | C13 | C14 | H14 | 1.2° | 58.0° |
| N12 | C13 | C18 | N17 | 179.0° | 122.1° |
| N12 | C13 | C18 | H18 | 1.0° | 58.0° |
| HN12 | N12 | C13 | C18 | 20.2° | 95.0° |
| HN12 | N12 | C13 | C14 | 159.1° | 32.9° |
| HN12 | N12 | C13 | H13 | 178.2° | 148.9° |
| C18 | C13 | C14 | H13 | 164.7° | 122.1° |
| C18 | C13 | C14 | C15 | 0.5° | 0.1° |
| C18 | C13 | C14 | H14 | 179.5° | 180.0° |
| C13 | C18 | N17 | C16 | 0.1° | 0.1° |
| C13 | C18 | N17 | H18 | 180.0° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | C19 | 179.8° | 180.0° |
| C14 | C13 | C18 | N17 | 0.3° | 0.1° |
| C14 | C13 | C18 | H18 | 179.7° | 180.0° |
| C14 | C15 | C16 | C19 | 179.8° | 180.0° |
| C14 | C15 | C16 | N17 | 0.3° | 0.0° |
| C14 | C15 | C16 | N21 | 179.9° | 180.0° |
| C14 | C15 | C19 | O22 | 0.2° | 0.0° |
| C14 | C15 | C19 | N20 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 165.2° | 122.0° |
| H14 | C14 | C15 | C16 | 179.5° | 179.9° |
| H14 | C14 | C15 | C19 | 0.2° | 0.1° |
| H14 | C14 | C13 | H13 | 14.8° | 57.9° |
| C15 | C16 | N17 | N21 | 179.6° | 179.9° |
| C15 | C16 | N17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C19 | O22 | 179.9° | 180.0° |
| C16 | C15 | C19 | N20 | 0.2° | 0.0° |
| C15 | C16 | N21 | N20 | 0.2° | 0.1° |
| C19 | C15 | C16 | N17 | 179.9° | 180.0° |
| C19 | C15 | C16 | N21 | 0.3° | 0.1° |
| C15 | C19 | O22 | N20 | 179.8° | 180.0° |
| C15 | C19 | N20 | N21 | 0.1° | 0.0° |
| C15 | C19 | O22 | C23 | 179.7° | 180.0° |
| C16 | N17 | C18 | H18 | 179.9° | 180.0° |
| N17 | C16 | N21 | N20 | 179.9° | 180.0° |
| N21 | C16 | N17 | C18 | 179.7° | 179.9° |
| C16 | N21 | N20 | C19 | 0.1° | 0.0° |
| N17 | C18 | C13 | H13 | 122.6° | 122.0° |
| H18 | C18 | C13 | H13 | 57.5° | 57.9° |
| O22 | C19 | N20 | N21 | 179.9° | 180.0° |
| C19 | O22 | C23 | H23 | 180.0° | 180.0° |
| C19 | O22 | C23 | H23A | 60.0° | 60.0° |
| C19 | O22 | C23 | H23B | 60.0° | 60.0° |
| N20 | C19 | O22 | C23 | 0.1° | 0.0° |
| O22 | C23 | H23 | H23A | 120.0° | 120.0° |
| O22 | C23 | H23 | H23B | 120.0° | 120.0° |
| O22 | C23 | H23A | H23B | 120.0° | 120.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| O32 | S24 | C25 | O31 | 136.5° | 132.9° |
| O32 | S24 | C25 | C26 | 28.5° | 23.9° |
| O32 | S24 | C25 | C30 | 153.2° | 156.5° |
| S24 | C25 | C26 | C30 | 178.3° | 179.6° |
| S24 | C25 | C26 | C27 | 178.6° | 180.0° |
| S24 | C25 | C26 | H26 | 1.4° | 0.1° |
| S24 | C25 | C30 | C29 | 178.6° | 179.8° |
| S24 | C25 | C30 | H30 | 1.4° | 0.1° |
| O31 | S24 | C25 | C26 | 165.0° | 156.8° |
| O31 | S24 | C25 | C30 | 16.7° | 23.6° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.2° | 0.1° |
| C25 | C26 | C27 | H27 | 179.8° | 179.9° |
| C26 | C25 | C30 | C29 | 0.4° | 0.6° |
| C26 | C25 | C30 | H30 | 179.6° | 179.7° |
| C30 | C25 | C26 | C27 | 0.3° | 0.4° |
| C30 | C25 | C26 | H26 | 179.7° | 179.7° |
| C25 | C30 | C29 | C28 | 0.3° | 0.5° |
| C25 | C30 | C29 | H30 | 180.0° | 179.7° |
| C25 | C30 | C29 | H29 | 179.7° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.8° | 180.0° |
| H26 | C26 | C27 | H27 | 0.2° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.1° | 0.2° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| H27 | C27 | C28 | C29 | 179.9° | 180.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C28 | C29 | C30 | H30 | 179.7° | 179.8° |
| H28 | C28 | C29 | C30 | 179.9° | 179.8° |
| H28 | C28 | C29 | H29 | 0.1° | 0.1° |
| H29 | C29 | C30 | H30 | 0.3° | 0.0° |
