892
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR22 | C13 | sing | 1.89Å | 1.88Å | |
| C13 | C14 | doub | 1.39Å | 1.47Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | O20 | sing | 1.36Å | 1.36Å | |
| C14 | C15 | sing | 1.39Å | 1.47Å | Aromatic |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C15 | BR21 | sing | 1.89Å | 1.89Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C03 | sing | 1.48Å | 1.51Å | |
| C03 | O19 | doub | 1.22Å | 1.23Å | |
| C03 | C9 | sing | 1.47Å | 1.35Å | |
| C9 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C9 | C5 | sing | 1.47Å | 1.50Å | Aromatic |
| C8 | C17 | sing | 1.51Å | 1.51Å | |
| C8 | O7 | sing | 1.34Å | 1.46Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.46Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C4 | O7 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | S01 | sing | 1.76Å | 1.73Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| S01 | O01 | doub | 1.42Å | 1.46Å | |
| S01 | O02 | doub | 1.42Å | 1.47Å | |
| S01 | N01 | sing | 1.66Å | 1.73Å | |
| N01 | C02 | sing | 1.40Å | 1.35Å | |
| N01 | H01 | sing | 0.97Å | 1.02Å | |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H2 | sing | 1.08Å | 1.10Å | |
| C04 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.10Å | |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.10Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | S02 | sing | 1.76Å | 1.78Å | |
| C05 | H05 | sing | 1.08Å | 1.10Å | |
| S02 | O05 | doub | 1.42Å | 1.45Å | |
| S02 | O03 | doub | 1.42Å | 1.45Å | |
| S02 | N02 | sing | 1.66Å | 1.68Å | |
| N02 | H021 | sing | 0.97Å | 1.02Å | |
| N02 | H022 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR22 | C13 | C14 | 116.8° | 120.0° |
| BR22 | C13 | C12 | 123.3° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C13 | C14 | O20 | 120.7° | 119.9° |
| C13 | C14 | C15 | 117.8° | 120.1° |
| C13 | C12 | C11 | 120.7° | 119.9° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| O20 | C14 | C15 | 121.5° | 119.9° |
| C14 | O20 | H20 | 120.7° | 106.8° |
| C14 | C15 | BR21 | 118.4° | 119.9° |
| C14 | C15 | C16 | 119.0° | 120.1° |
| BR21 | C15 | C16 | 122.6° | 120.0° |
| C15 | C16 | C11 | 121.6° | 119.9° |
| C15 | C16 | H16 | 118.9° | 120.0° |
| C11 | C16 | H16 | 119.5° | 120.1° |
| C16 | C11 | C12 | 121.0° | 119.9° |
| C16 | C11 | C03 | 120.6° | 120.1° |
| C11 | C12 | H12 | 119.9° | 120.1° |
| C12 | C11 | C03 | 118.4° | 120.1° |
| C11 | C03 | O19 | 117.3° | 120.0° |
| C11 | C03 | C9 | 123.3° | 120.0° |
| O19 | C03 | C9 | 119.5° | 120.0° |
| C03 | C9 | C8 | 129.5° | 127.1° |
| C03 | C9 | C5 | 125.2° | 127.2° |
| C8 | C9 | C5 | 105.3° | 105.7° |
| C9 | C8 | C17 | 127.4° | 125.1° |
| C9 | C8 | O7 | 112.2° | 109.8° |
| C9 | C5 | C6 | 132.8° | 134.2° |
| C9 | C5 | C4 | 106.6° | 105.5° |
| C17 | C8 | O7 | 120.4° | 125.1° |
| C8 | C17 | C18 | 108.9° | 109.5° |
| C8 | C17 | H171 | 112.4° | 109.5° |
| C8 | C17 | H172 | 112.4° | 109.5° |
| C8 | O7 | C4 | 106.9° | 111.4° |
| C18 | C17 | H171 | 112.4° | 109.5° |
| C18 | C17 | H172 | 112.4° | 109.5° |
| C17 | C18 | H181 | 112.4° | 109.5° |
| C17 | C18 | H182 | 109.0° | 109.5° |
| C17 | C18 | H183 | 112.4° | 109.4° |
| H171 | C17 | H172 | 98.0° | 109.4° |
| H181 | C18 | H182 | 112.4° | 109.5° |
| H181 | C18 | H183 | 98.0° | 109.4° |
| H182 | C18 | H183 | 112.4° | 109.5° |
| C6 | C5 | C4 | 120.6° | 120.3° |
| C5 | C6 | C1 | 116.3° | 119.6° |
| C5 | C6 | H6 | 121.3° | 120.2° |
| C5 | C4 | O7 | 109.1° | 107.6° |
| C5 | C4 | C3 | 121.8° | 119.3° |
| C1 | C6 | H6 | 122.4° | 120.1° |
| C6 | C1 | C2 | 123.0° | 120.2° |
| C6 | C1 | H1 | 118.3° | 119.9° |
| O7 | C4 | C3 | 129.1° | 133.1° |
| C4 | C3 | C2 | 117.0° | 120.0° |
| C4 | C3 | H3 | 121.2° | 120.0° |
| C2 | C3 | H3 | 121.8° | 120.0° |
| C3 | C2 | C1 | 121.3° | 120.7° |
| C3 | C2 | S01 | 117.9° | 119.7° |
| C1 | C2 | S01 | 120.8° | 119.6° |
| C2 | C1 | H1 | 118.7° | 120.0° |
| C2 | S01 | O01 | 109.2° | 105.7° |
| C2 | S01 | O02 | 108.3° | 105.8° |
| C2 | S01 | N01 | 110.5° | 107.4° |
| O01 | S01 | O02 | 109.6° | 125.3° |
| O01 | S01 | N01 | 108.0° | 105.8° |
| O02 | S01 | N01 | 111.2° | 105.8° |
| S01 | N01 | C02 | 122.4° | 120.0° |
| S01 | N01 | H01 | 107.6° | 120.0° |
| C02 | N01 | H01 | 107.6° | 120.1° |
| N01 | C02 | C01 | 119.0° | 120.1° |
| N01 | C02 | C04 | 121.2° | 120.1° |
| C01 | C02 | C04 | 119.8° | 119.9° |
| C02 | C01 | C05 | 120.4° | 119.9° |
| C02 | C01 | H2 | 119.8° | 120.1° |
| C02 | C04 | C07 | 120.0° | 119.9° |
| C02 | C04 | H04 | 120.0° | 120.0° |
| C05 | C01 | H2 | 119.8° | 120.0° |
| C01 | C05 | C06 | 119.9° | 120.0° |
| C01 | C05 | H05 | 120.1° | 119.9° |
| C07 | C04 | H04 | 120.0° | 120.0° |
| C04 | C07 | C06 | 119.9° | 120.1° |
| C04 | C07 | H07 | 120.0° | 120.0° |
| C06 | C07 | H07 | 120.0° | 120.0° |
| C07 | C06 | C05 | 120.1° | 120.2° |
| C07 | C06 | S02 | 120.5° | 119.9° |
| C05 | C06 | S02 | 119.5° | 119.9° |
| C06 | C05 | H05 | 120.0° | 120.1° |
| C06 | S02 | O05 | 109.3° | 105.8° |
| C06 | S02 | O03 | 109.3° | 105.8° |
| C06 | S02 | N02 | 108.7° | 107.3° |
| O05 | S02 | O03 | 109.6° | 125.3° |
| O05 | S02 | N02 | 109.5° | 105.8° |
| O03 | S02 | N02 | 110.5° | 105.8° |
| S02 | N02 | H021 | 112.5° | 120.0° |
| S02 | N02 | H022 | 108.7° | 120.0° |
| H021 | N02 | H022 | 112.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR22 | C13 | C14 | C12 | 179.6° | 179.8° |
| BR22 | C13 | C14 | O20 | 0.2° | 0.0° |
| BR22 | C13 | C14 | C15 | 179.6° | 180.0° |
| BR22 | C13 | C12 | C11 | 179.5° | 179.8° |
| BR22 | C13 | C12 | H12 | 0.5° | 0.2° |
| C13 | C14 | O20 | C15 | 179.8° | 180.0° |
| C13 | C14 | O20 | H20 | 180.0° | 90.0° |
| C13 | C14 | C15 | BR21 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C13 | C12 | C11 | 0.0° | 0.4° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | O20 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C12 | C11 | C16 | 0.3° | 0.5° |
| C13 | C12 | C11 | H12 | 180.0° | 179.6° |
| C13 | C12 | C11 | C03 | 180.0° | 179.8° |
| O20 | C14 | C15 | BR21 | 0.2° | 0.0° |
| O20 | C14 | C15 | C16 | 179.9° | 180.0° |
| C15 | C14 | O20 | H20 | 0.2° | 90.0° |
| C14 | C15 | BR21 | C16 | 179.7° | 180.0° |
| C14 | C15 | C16 | C11 | 0.6° | 0.0° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| BR21 | C15 | C16 | C11 | 179.7° | 180.0° |
| BR21 | C15 | C16 | H16 | 0.3° | 0.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.6° | 0.2° |
| C15 | C16 | C11 | C03 | 179.7° | 180.0° |
| C16 | C11 | C12 | C03 | 179.7° | 179.7° |
| C16 | C11 | C12 | H12 | 179.7° | 179.9° |
| C16 | C11 | C03 | O19 | 155.8° | 5.9° |
| C16 | C11 | C03 | C9 | 24.9° | 174.0° |
| H16 | C16 | C11 | C12 | 179.4° | 179.8° |
| H16 | C16 | C11 | C03 | 0.3° | 0.0° |
| C12 | C11 | C03 | O19 | 23.9° | 173.9° |
| C12 | C11 | C03 | C9 | 155.4° | 6.2° |
| H12 | C12 | C11 | C03 | 0.1° | 0.2° |
| C11 | C03 | O19 | C9 | 179.3° | 179.9° |
| C11 | C03 | C9 | C8 | 27.8° | 93.9° |
| C11 | C03 | C9 | C5 | 153.5° | 85.9° |
| O19 | C03 | C9 | C8 | 151.4° | 86.2° |
| O19 | C03 | C9 | C5 | 27.2° | 94.0° |
| C03 | C9 | C8 | C5 | 178.9° | 179.9° |
| C03 | C9 | C8 | C17 | 1.0° | 0.0° |
| C03 | C9 | C8 | O7 | 179.3° | 179.8° |
| C03 | C9 | C5 | C6 | 0.7° | 0.1° |
| C03 | C9 | C5 | C4 | 179.4° | 179.7° |
| C9 | C8 | C17 | O7 | 179.7° | 179.7° |
| C9 | C8 | C17 | C18 | 135.4° | 88.0° |
| C9 | C8 | C17 | H171 | 99.3° | 32.0° |
| C9 | C8 | C17 | H172 | 10.1° | 152.0° |
| C8 | C9 | C5 | C6 | 179.7° | 179.9° |
| C8 | C9 | C5 | C4 | 0.5° | 0.4° |
| C9 | C8 | O7 | C4 | 0.2° | 0.2° |
| C5 | C9 | C8 | C17 | 179.8° | 179.9° |
| C5 | C9 | C8 | O7 | 0.4° | 0.4° |
| C9 | C5 | C6 | C4 | 179.8° | 179.6° |
| C9 | C5 | C6 | C1 | 179.8° | 179.6° |
| C9 | C5 | C6 | H6 | 0.2° | 0.3° |
| C9 | C5 | C4 | O7 | 0.4° | 0.3° |
| C9 | C5 | C4 | C3 | 179.9° | 179.7° |
| C8 | C17 | C18 | H171 | 125.3° | 120.1° |
| C8 | C17 | C18 | H172 | 125.3° | 120.0° |
| C8 | C17 | H171 | H172 | 118.3° | 120.0° |
| C8 | C17 | C18 | H181 | 54.7° | 180.0° |
| C8 | C17 | C18 | H182 | 180.0° | 60.0° |
| C8 | C17 | C18 | H183 | 54.7° | 60.0° |
| C17 | C8 | O7 | C4 | 180.0° | 180.0° |
| O7 | C8 | C17 | C18 | 44.3° | 91.7° |
| O7 | C8 | C17 | H171 | 81.0° | 148.2° |
| O7 | C8 | C17 | H172 | 169.6° | 28.3° |
| C8 | O7 | C4 | C5 | 0.1° | 0.1° |
| C8 | O7 | C4 | C3 | 179.6° | 180.0° |
| C18 | C17 | H171 | H172 | 118.3° | 119.9° |
| C17 | C18 | H181 | H182 | 123.4° | 120.0° |
| C17 | C18 | H181 | H183 | 118.3° | 120.0° |
| C17 | C18 | H182 | H183 | 125.3° | 120.0° |
| H171 | C17 | C18 | H181 | 180.0° | 60.0° |
| H171 | C17 | C18 | H182 | 54.7° | 60.1° |
| H171 | C17 | C18 | H183 | 70.5° | 179.9° |
| H172 | C17 | C18 | H181 | 70.5° | 59.9° |
| H172 | C17 | C18 | H182 | 54.7° | 180.0° |
| H172 | C17 | C18 | H183 | 180.0° | 60.0° |
| H181 | C18 | H182 | H183 | 109.5° | 120.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | O7 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H1 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | O7 | C3 | 179.5° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | S01 | 179.1° | 180.0° |
| H6 | C6 | C1 | C2 | 179.9° | 180.0° |
| H6 | C6 | C1 | H1 | 0.1° | 0.1° |
| O7 | C4 | C3 | C2 | 179.8° | 180.0° |
| O7 | C4 | C3 | H3 | 0.2° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | S01 | 179.3° | 180.0° |
| C3 | C2 | C1 | S01 | 178.9° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C3 | C2 | S01 | O01 | 64.5° | 152.4° |
| C3 | C2 | S01 | O02 | 176.2° | 17.6° |
| C3 | C2 | S01 | N01 | 54.1° | 95.0° |
| H3 | C3 | C2 | C1 | 179.6° | 180.0° |
| H3 | C3 | C2 | S01 | 0.7° | 0.0° |
| C1 | C2 | S01 | O01 | 114.5° | 27.6° |
| C1 | C2 | S01 | O02 | 4.8° | 162.4° |
| C1 | C2 | S01 | N01 | 126.9° | 85.0° |
| S01 | C2 | C1 | H1 | 0.9° | 0.1° |
| C2 | S01 | O01 | O02 | 118.5° | 123.1° |
| C2 | S01 | O01 | N01 | 120.2° | 113.7° |
| C2 | S01 | O02 | N01 | 121.6° | 113.8° |
| C2 | S01 | N01 | C02 | 53.0° | 59.2° |
| C2 | S01 | N01 | H01 | 178.3° | 120.8° |
| O01 | S01 | O02 | N01 | 119.3° | 123.1° |
| O01 | S01 | N01 | C02 | 172.4° | 171.8° |
| O01 | S01 | N01 | H01 | 62.4° | 8.2° |
| O02 | S01 | N01 | C02 | 67.4° | 53.5° |
| O02 | S01 | N01 | H01 | 57.9° | 126.6° |
| S01 | N01 | C02 | H01 | 125.3° | 180.0° |
| S01 | N01 | C02 | C01 | 151.2° | 27.1° |
| S01 | N01 | C02 | C04 | 29.2° | 153.2° |
| N01 | C02 | C01 | C04 | 179.6° | 179.6° |
| N01 | C02 | C01 | C05 | 179.7° | 179.8° |
| N01 | C02 | C01 | H2 | 0.3° | 0.3° |
| N01 | C02 | C04 | C07 | 179.7° | 179.9° |
| N01 | C02 | C04 | H04 | 0.3° | 0.1° |
| H01 | N01 | C02 | C01 | 83.5° | 152.9° |
| H01 | N01 | C02 | C04 | 96.1° | 26.8° |
| C02 | C01 | C05 | H2 | 180.0° | 179.5° |
| C01 | C02 | C04 | C07 | 0.1° | 0.3° |
| C01 | C02 | C04 | H04 | 179.8° | 179.7° |
| C02 | C01 | C05 | C06 | 0.0° | 0.6° |
| C02 | C01 | C05 | H05 | 180.0° | 179.8° |
| C04 | C02 | C01 | C05 | 0.1° | 0.6° |
| C04 | C02 | C01 | H2 | 179.9° | 179.9° |
| C02 | C04 | C07 | H04 | 180.0° | 180.0° |
| C02 | C04 | C07 | C06 | 0.1° | 0.0° |
| C02 | C04 | C07 | H07 | 179.9° | 179.9° |
| C01 | C05 | C06 | C07 | 0.0° | 0.3° |
| C01 | C05 | C06 | H05 | 180.0° | 179.7° |
| C01 | C05 | C06 | S02 | 179.9° | 179.8° |
| H2 | C01 | C05 | C06 | 180.0° | 179.9° |
| H2 | C01 | C05 | H05 | 0.0° | 0.3° |
| C04 | C07 | C06 | H07 | 180.0° | 179.9° |
| C04 | C07 | C06 | C05 | 0.1° | 0.0° |
| C04 | C07 | C06 | S02 | 180.0° | 179.9° |
| H04 | C04 | C07 | C06 | 179.9° | 180.0° |
| H04 | C04 | C07 | H07 | 0.1° | 0.1° |
| C07 | C06 | C05 | S02 | 179.9° | 179.9° |
| C07 | C06 | C05 | H05 | 180.0° | 180.0° |
| C07 | C06 | S02 | O05 | 146.7° | 157.4° |
| C07 | C06 | S02 | O03 | 93.4° | 22.6° |
| C07 | C06 | S02 | N02 | 27.3° | 90.0° |
| H07 | C07 | C06 | C05 | 180.0° | 179.9° |
| H07 | C07 | C06 | S02 | 0.0° | 0.0° |
| C05 | C06 | S02 | O05 | 33.2° | 22.5° |
| C05 | C06 | S02 | O03 | 86.7° | 157.3° |
| C05 | C06 | S02 | N02 | 152.7° | 90.1° |
| S02 | C06 | C05 | H05 | 0.1° | 0.1° |
| C06 | S02 | O05 | O03 | 119.8° | 123.2° |
| C06 | S02 | O05 | N02 | 118.9° | 113.7° |
| C06 | S02 | O03 | N02 | 119.5° | 113.7° |
| C06 | S02 | N02 | H021 | 54.8° | 180.0° |
| C06 | S02 | N02 | H022 | 180.0° | 0.0° |
| O05 | S02 | O03 | N02 | 120.7° | 123.1° |
| O05 | S02 | N02 | H021 | 64.5° | 67.4° |
| O05 | S02 | N02 | H022 | 60.7° | 112.6° |
| O03 | S02 | N02 | H021 | 174.7° | 67.4° |
| O03 | S02 | N02 | H022 | 60.1° | 112.7° |
| S02 | N02 | H021 | H022 | 123.1° | 180.0° |
