604
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C8 | sing | 1.89Å | 1.91Å | |
| C3A | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3A | C1A | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C4A | sing | 1.38Å | 1.38Å | Aromatic |
| C1A | C2A | doub | 1.38Å | 1.38Å | Aromatic |
| C4A | C6A | doub | 1.40Å | 1.37Å | Aromatic |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C2A | C6A | sing | 1.40Å | 1.37Å | Aromatic |
| C6A | C11 | sing | 1.48Å | 1.47Å | |
| C11 | N2 | sing | 1.35Å | 1.38Å | |
| C11 | O23 | doub | 1.22Å | 1.22Å | |
| N2 | C2 | sing | 1.47Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| O4 | C4 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N21 | C6 | sing | 1.47Å | 1.47Å | |
| N21 | S32 | sing | 1.66Å | 1.72Å | |
| O26 | S32 | doub | 1.42Å | 1.44Å | |
| S32 | O25 | doub | 1.42Å | 1.45Å | |
| S32 | C10 | sing | 1.76Å | 1.73Å | |
| O27 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| O27 | C9 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C5A | doub | 1.34Å | 1.38Å | Aromatic |
| C18 | C9 | sing | 1.51Å | 1.46Å | |
| C9 | C7 | doub | 1.37Å | 1.37Å | Aromatic |
| C5A | C7 | sing | 1.47Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.47Å | 1.51Å | |
| C12 | O22 | doub | 1.22Å | 1.26Å | |
| C12 | O24 | sing | 1.35Å | 1.26Å | |
| C1A | H1A | sing | 1.08Å | 1.08Å | |
| C2A | H2A | sing | 1.08Å | 1.08Å | |
| C3A | H3A | sing | 1.08Å | 1.08Å | |
| C4A | H4A | sing | 1.08Å | 1.08Å | |
| C5A | H5A | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C8 | C3A | 118.9° | 120.0° |
| BR | C8 | C4A | 120.2° | 120.0° |
| C8 | C3A | C1A | 119.5° | 120.3° |
| C3A | C8 | C4A | 120.9° | 120.1° |
| C8 | C3A | H3A | 120.3° | 119.9° |
| C3A | C1A | C2A | 119.6° | 120.1° |
| C3A | C1A | H1A | 120.2° | 120.0° |
| C1A | C3A | H3A | 120.2° | 119.8° |
| C8 | C4A | C6A | 119.1° | 119.8° |
| C8 | C4A | H4A | 120.5° | 120.1° |
| C1A | C2A | C6A | 120.8° | 119.9° |
| C2A | C1A | H1A | 120.2° | 119.9° |
| C1A | C2A | H2A | 119.6° | 120.0° |
| C4A | C6A | C2A | 120.1° | 119.8° |
| C4A | C6A | C11 | 120.7° | 120.1° |
| C6A | C4A | H4A | 120.4° | 120.1° |
| O3 | C3 | C2 | 110.2° | 109.6° |
| O3 | C3 | C4 | 111.1° | 109.6° |
| O3 | C3 | H3 | 110.0° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C2A | C6A | C11 | 119.2° | 120.1° |
| C6A | C2A | H2A | 119.6° | 120.1° |
| C6A | C11 | N2 | 115.1° | 120.0° |
| C6A | C11 | O23 | 119.1° | 120.0° |
| N2 | C11 | O23 | 125.7° | 120.0° |
| C11 | N2 | C2 | 121.7° | 120.0° |
| C11 | N2 | HN21 | 119.1° | 120.0° |
| N2 | C2 | C3 | 111.8° | 109.6° |
| N2 | C2 | C1 | 112.6° | 109.5° |
| N2 | C2 | H2 | 108.5° | 109.5° |
| C2 | N2 | HN21 | 119.2° | 120.0° |
| C2 | C3 | C4 | 107.9° | 109.0° |
| C3 | C2 | C1 | 108.5° | 109.2° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C3 | C4 | O4 | 108.0° | 109.5° |
| C3 | C4 | C5 | 107.7° | 109.2° |
| C4 | C3 | H3 | 108.7° | 109.6° |
| C3 | C4 | H4 | 110.3° | 109.5° |
| O4 | C4 | C5 | 108.6° | 109.5° |
| O4 | C4 | H4 | 111.8° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C2 | C1 | O1 | 112.7° | 109.4° |
| C2 | C1 | O5 | 110.9° | 109.4° |
| C1 | C2 | H2 | 107.6° | 109.5° |
| C2 | C1 | H1 | 106.6° | 109.5° |
| C4 | C5 | O5 | 109.8° | 109.4° |
| C4 | C5 | C6 | 113.2° | 109.5° |
| C5 | C4 | H4 | 110.4° | 109.6° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| O1 | C1 | O5 | 111.2° | 109.5° |
| O1 | C1 | H1 | 107.6° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | O5 | C5 | 115.1° | 114.1° |
| O5 | C1 | H1 | 107.6° | 109.5° |
| O5 | C5 | C6 | 107.1° | 109.5° |
| O5 | C5 | H5 | 109.8° | 109.5° |
| C5 | C6 | N21 | 110.9° | 109.4° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C5 | C6 | H61 | 109.1° | 109.5° |
| C5 | C6 | H62 | 109.1° | 109.5° |
| C6 | N21 | S32 | 119.6° | 120.0° |
| N21 | C6 | H61 | 109.1° | 109.5° |
| N21 | C6 | H62 | 109.1° | 109.5° |
| C6 | N21 | H17 | 106.9° | 120.0° |
| N21 | S32 | O26 | 110.4° | 106.4° |
| N21 | S32 | O25 | 114.0° | 106.4° |
| N21 | S32 | C10 | 107.1° | 107.3° |
| S32 | N21 | H17 | 106.9° | 120.0° |
| O26 | S32 | O25 | 118.2° | 123.1° |
| O26 | S32 | C10 | 101.0° | 106.4° |
| O25 | S32 | C10 | 104.5° | 106.4° |
| S32 | C10 | O27 | 120.7° | 125.5° |
| S32 | C10 | C5A | 128.9° | 125.4° |
| C10 | O27 | C9 | 107.4° | 111.0° |
| O27 | C10 | C5A | 110.4° | 109.2° |
| O27 | C9 | C18 | 119.5° | 125.8° |
| O27 | C9 | C7 | 108.6° | 108.4° |
| C10 | C5A | C7 | 105.1° | 105.9° |
| C10 | C5A | H5A | 127.5° | 127.1° |
| C18 | C9 | C7 | 131.9° | 125.8° |
| C9 | C18 | H11 | 109.5° | 109.5° |
| C9 | C18 | H12 | 109.5° | 109.5° |
| C9 | C18 | H13 | 109.5° | 109.5° |
| C9 | C7 | C5A | 108.5° | 105.6° |
| C9 | C7 | C12 | 126.9° | 127.2° |
| C5A | C7 | C12 | 124.7° | 127.2° |
| C7 | C5A | H5A | 127.5° | 127.0° |
| C7 | C12 | O22 | 116.0° | 120.0° |
| C7 | C12 | O24 | 112.8° | 120.0° |
| O22 | C12 | O24 | 131.2° | 120.0° |
| C12 | O24 | H18 | 109.5° | 117.0° |
| H11 | C18 | H12 | 109.4° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C8 | C3A | C4A | 180.0° | 179.4° |
| BR | C8 | C3A | C1A | 179.6° | 180.0° |
| BR | C8 | C4A | C6A | 179.5° | 179.7° |
| BR | C8 | C3A | H3A | 0.4° | 0.0° |
| BR | C8 | C4A | H4A | 0.5° | 0.3° |
| C8 | C3A | C1A | H3A | 180.0° | 180.0° |
| C8 | C3A | C1A | C2A | 0.1° | 0.0° |
| C3A | C8 | C4A | C6A | 0.4° | 0.9° |
| C8 | C3A | C1A | H1A | 179.8° | 179.7° |
| C3A | C8 | C4A | H4A | 179.6° | 179.7° |
| C1A | C3A | C8 | C4A | 0.4° | 0.6° |
| C3A | C1A | C2A | H1A | 180.0° | 179.7° |
| C3A | C1A | C2A | C6A | 0.6° | 0.3° |
| C3A | C1A | C2A | H2A | 179.4° | 179.7° |
| C8 | C4A | C6A | H4A | 180.0° | 179.4° |
| C8 | C4A | C6A | C2A | 0.0° | 0.6° |
| C8 | C4A | C6A | C11 | 179.5° | 179.5° |
| C4A | C8 | C3A | H3A | 179.6° | 179.4° |
| C1A | C2A | C6A | C4A | 0.5° | 0.0° |
| C1A | C2A | C6A | H2A | 180.0° | 180.0° |
| C1A | C2A | C6A | C11 | 180.0° | 180.0° |
| C2A | C1A | C3A | H3A | 179.9° | 180.0° |
| C4A | C6A | C2A | C11 | 179.5° | 179.9° |
| C4A | C6A | C11 | N2 | 13.3° | 0.1° |
| C4A | C6A | C11 | O23 | 164.8° | 180.0° |
| C4A | C6A | C2A | H2A | 179.4° | 180.0° |
| O3 | C3 | C2 | N2 | 53.3° | 63.2° |
| O3 | C3 | C2 | C4 | 121.5° | 119.9° |
| O3 | C3 | C2 | H3 | 120.7° | 120.2° |
| O3 | C3 | C4 | H3 | 121.3° | 120.3° |
| O3 | C3 | C4 | O4 | 59.5° | 63.2° |
| O3 | C3 | C2 | C1 | 178.1° | 176.9° |
| O3 | C3 | C4 | C5 | 176.6° | 176.9° |
| O3 | C3 | C2 | H2 | 65.7° | 56.9° |
| O3 | C3 | C4 | H4 | 62.8° | 56.9° |
| C2A | C6A | C11 | N2 | 167.2° | 180.0° |
| C2A | C6A | C11 | O23 | 14.6° | 0.0° |
| C6A | C2A | C1A | H1A | 179.4° | 180.0° |
| C2A | C6A | C4A | H4A | 180.0° | 180.0° |
| C6A | C11 | N2 | O23 | 178.0° | 179.9° |
| C6A | C11 | N2 | C2 | 176.3° | 180.0° |
| C11 | C6A | C2A | H2A | 0.1° | 0.0° |
| C11 | C6A | C4A | H4A | 0.5° | 0.1° |
| C6A | C11 | N2 | HN21 | 3.6° | 0.1° |
| C11 | N2 | C2 | HN21 | 180.0° | 179.9° |
| C11 | N2 | C2 | C3 | 154.8° | 155.2° |
| C11 | N2 | C2 | C1 | 82.7° | 85.0° |
| C11 | N2 | C2 | H2 | 36.3° | 35.1° |
| O23 | C11 | N2 | C2 | 5.6° | 0.1° |
| O23 | C11 | N2 | HN21 | 174.4° | 180.0° |
| N2 | C2 | C3 | C1 | 124.8° | 119.9° |
| N2 | C2 | C3 | H2 | 119.0° | 120.1° |
| N2 | C2 | C3 | C4 | 174.8° | 176.9° |
| N2 | C2 | C1 | H2 | 119.5° | 120.1° |
| N2 | C2 | C1 | O1 | 54.7° | 57.6° |
| N2 | C2 | C1 | O5 | 180.0° | 177.6° |
| N2 | C2 | C3 | H3 | 67.4° | 57.0° |
| N2 | C2 | C1 | H1 | 63.2° | 62.4° |
| C2 | C3 | C4 | H3 | 117.8° | 119.8° |
| C2 | C3 | C4 | O4 | 179.5° | 176.9° |
| C3 | C2 | C1 | H2 | 116.1° | 119.9° |
| C2 | C3 | C4 | C5 | 62.4° | 57.0° |
| C3 | C2 | C1 | O1 | 69.7° | 62.4° |
| C3 | C2 | C1 | O5 | 55.7° | 57.6° |
| C2 | C3 | C4 | H4 | 58.1° | 63.0° |
| C3 | C2 | C1 | H1 | 172.5° | 177.6° |
| C3 | C2 | N2 | HN21 | 25.2° | 24.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C4 | O4 | C5 | 116.5° | 119.7° |
| C3 | C4 | O4 | H4 | 121.5° | 120.1° |
| C4 | C3 | C2 | C1 | 60.3° | 57.0° |
| C3 | C4 | C5 | H4 | 120.5° | 119.9° |
| C3 | C4 | C5 | O5 | 59.8° | 57.6° |
| C3 | C4 | C5 | C6 | 179.4° | 177.6° |
| C4 | C3 | C2 | H2 | 55.8° | 63.0° |
| C3 | C4 | C5 | H5 | 60.2° | 62.3° |
| C4 | C3 | O3 | HO3 | 60.5° | 60.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O4 | C4 | C5 | H4 | 122.9° | 120.2° |
| O4 | C4 | C5 | O5 | 176.5° | 177.5° |
| O4 | C4 | C5 | C6 | 63.9° | 62.5° |
| O4 | C4 | C3 | H3 | 61.7° | 57.0° |
| O4 | C4 | C5 | H5 | 56.5° | 57.6° |
| C2 | C1 | O1 | O5 | 125.2° | 119.9° |
| C2 | C1 | O1 | H1 | 117.2° | 120.0° |
| C2 | C1 | O5 | H1 | 116.2° | 120.0° |
| C2 | C1 | O5 | C5 | 55.6° | 61.2° |
| C1 | C2 | C3 | H3 | 57.4° | 62.9° |
| C1 | C2 | N2 | HN21 | 97.3° | 95.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C4 | C5 | O5 | C1 | 57.6° | 61.2° |
| C4 | C5 | O5 | C6 | 123.3° | 120.0° |
| C4 | C5 | O5 | H5 | 119.2° | 119.9° |
| C4 | C5 | C6 | H5 | 120.5° | 120.0° |
| C4 | C5 | C6 | N21 | 51.4° | 175.0° |
| C5 | C4 | C3 | H3 | 55.4° | 62.9° |
| C4 | C5 | C6 | H61 | 171.7° | 55.0° |
| C4 | C5 | C6 | H62 | 68.8° | 65.0° |
| C5 | C4 | O4 | HO4 | 63.5° | 179.7° |
| O1 | C1 | O5 | H1 | 117.6° | 120.1° |
| O1 | C1 | O5 | C5 | 70.6° | 58.7° |
| O1 | C1 | C2 | H2 | 174.2° | 177.7° |
| C1 | O5 | C5 | C6 | 179.1° | 178.8° |
| O5 | C1 | C2 | H2 | 60.5° | 62.4° |
| C1 | O5 | C5 | H5 | 61.6° | 58.8° |
| O5 | C1 | O1 | HO1 | 54.8° | 60.1° |
| O5 | C5 | C6 | H5 | 118.4° | 120.1° |
| O5 | C5 | C6 | N21 | 69.7° | 65.1° |
| O5 | C5 | C4 | H4 | 60.7° | 62.3° |
| C5 | O5 | C1 | H1 | 171.8° | 178.9° |
| O5 | C5 | C6 | H61 | 50.5° | 174.9° |
| O5 | C5 | C6 | H62 | 170.1° | 54.9° |
| C5 | C6 | N21 | H61 | 120.2° | 120.0° |
| C5 | C6 | N21 | H62 | 120.2° | 120.0° |
| C5 | C6 | N21 | S32 | 106.9° | 165.0° |
| C6 | C5 | C4 | H4 | 59.0° | 57.7° |
| C5 | C6 | H61 | H62 | 119.3° | 120.0° |
| C5 | C6 | N21 | H17 | 131.7° | 15.0° |
| C6 | N21 | S32 | H17 | 121.5° | 180.0° |
| C6 | N21 | S32 | O26 | 166.6° | 178.5° |
| C6 | N21 | S32 | O25 | 30.8° | 48.6° |
| C6 | N21 | S32 | C10 | 84.3° | 65.0° |
| N21 | C6 | C5 | H5 | 171.9° | 55.0° |
| N21 | C6 | H61 | H62 | 119.3° | 120.0° |
| N21 | S32 | O26 | O25 | 133.8° | 122.9° |
| N21 | S32 | O26 | C10 | 113.0° | 114.1° |
| N21 | S32 | O25 | C10 | 116.6° | 114.1° |
| N21 | S32 | C10 | O27 | 37.5° | 89.5° |
| N21 | S32 | C10 | C5A | 143.1° | 90.0° |
| S32 | N21 | C6 | H61 | 13.3° | 45.0° |
| S32 | N21 | C6 | H62 | 132.9° | 75.0° |
| O26 | S32 | O25 | C10 | 111.2° | 122.9° |
| O26 | S32 | C10 | O27 | 78.0° | 156.9° |
| O26 | S32 | C10 | C5A | 101.4° | 23.6° |
| O26 | S32 | N21 | H17 | 71.9° | 1.4° |
| O25 | S32 | C10 | O27 | 158.8° | 24.0° |
| O25 | S32 | C10 | C5A | 21.8° | 156.5° |
| O25 | S32 | N21 | H17 | 152.2° | 131.5° |
| S32 | C10 | O27 | C5A | 179.5° | 179.6° |
| S32 | C10 | O27 | C9 | 179.4° | 180.0° |
| S32 | C10 | C5A | C7 | 179.3° | 180.0° |
| S32 | C10 | C5A | H5A | 0.7° | 0.3° |
| C10 | S32 | N21 | H17 | 37.2° | 115.0° |
| C10 | O27 | C9 | C18 | 179.9° | 179.7° |
| C10 | O27 | C9 | C7 | 0.1° | 0.2° |
| O27 | C10 | C5A | C7 | 0.1° | 0.4° |
| O27 | C10 | C5A | H5A | 179.9° | 179.9° |
| C9 | O27 | C10 | C5A | 0.1° | 0.4° |
| O27 | C9 | C18 | C7 | 179.7° | 179.9° |
| O27 | C9 | C7 | C5A | 0.1° | 0.0° |
| O27 | C9 | C7 | C12 | 179.8° | 179.9° |
| O27 | C9 | C18 | H11 | 0.0° | 90.0° |
| O27 | C9 | C18 | H12 | 120.0° | 30.0° |
| O27 | C9 | C18 | H13 | 120.0° | 150.0° |
| C10 | C5A | C7 | C9 | 0.0° | 0.3° |
| C10 | C5A | C7 | H5A | 180.0° | 179.6° |
| C10 | C5A | C7 | C12 | 179.7° | 179.8° |
| C18 | C9 | C7 | C5A | 179.8° | 180.0° |
| C18 | C9 | C7 | C12 | 0.4° | 0.1° |
| C9 | C18 | H11 | H12 | 120.0° | 120.0° |
| C9 | C18 | H11 | H13 | 120.0° | 120.0° |
| C9 | C18 | H12 | H13 | 120.0° | 120.0° |
| C9 | C7 | C5A | C12 | 179.8° | 179.9° |
| C9 | C7 | C12 | O22 | 8.5° | 0.1° |
| C9 | C7 | C12 | O24 | 171.6° | 180.0° |
| C9 | C7 | C5A | H5A | 179.9° | 179.9° |
| C7 | C9 | C18 | H11 | 179.7° | 90.0° |
| C7 | C9 | C18 | H12 | 60.3° | 150.0° |
| C7 | C9 | C18 | H13 | 59.7° | 30.1° |
| C5A | C7 | C12 | O22 | 171.2° | 180.0° |
| C5A | C7 | C12 | O24 | 8.6° | 0.1° |
| C7 | C12 | O22 | O24 | 179.8° | 180.0° |
| C12 | C7 | C5A | H5A | 0.3° | 0.2° |
| C7 | C12 | O24 | H18 | 179.8° | 179.9° |
| O22 | C12 | O24 | H18 | 0.0° | 0.0° |
| H1A | C1A | C2A | H2A | 0.6° | 0.0° |
| H1A | C1A | C3A | H3A | 0.2° | 0.3° |
| H2 | C2 | C3 | H3 | 173.6° | 177.2° |
| H2 | C2 | C1 | H1 | 56.3° | 57.7° |
| H2 | C2 | N2 | HN21 | 143.7° | 144.9° |
| H3 | C3 | C4 | H4 | 175.9° | 177.2° |
| H3 | C3 | O3 | HO3 | 60.1° | 59.8° |
| H4 | C4 | C5 | H5 | 179.4° | 177.8° |
| H4 | C4 | O4 | HO4 | 58.5° | 60.1° |
| H5 | C5 | C6 | H61 | 67.9° | 65.0° |
| H5 | C5 | C6 | H62 | 51.7° | 175.0° |
| H1 | C1 | O1 | HO1 | 62.8° | 60.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H61 | C6 | N21 | H17 | 108.1° | 135.0° |
| H62 | C6 | N21 | H17 | 11.5° | 105.0° |
