22O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C1 | sing | 1.43Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | S1 | doub | 1.71Å | 1.76Å | |
| BR1 | C13 | sing | 1.89Å | 1.89Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | N2 | sing | 1.40Å | 1.23Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | N3 | doub | 1.30Å | 1.32Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C9 | C8 | sing | 1.47Å | 1.39Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C1 | N1 | 105.0° | 109.5° |
| O5 | C1 | C2 | 110.8° | 109.4° |
| O5 | C1 | H1 | 113.4° | 109.5° |
| C1 | O5 | C5 | 111.9° | 114.1° |
| N1 | C1 | C2 | 114.3° | 109.5° |
| N1 | C1 | H1 | 109.7° | 109.5° |
| C1 | N1 | C7 | 123.3° | 120.0° |
| C1 | N1 | HN1 | 118.4° | 120.0° |
| C2 | C1 | H1 | 103.8° | 109.5° |
| C1 | C2 | C3 | 110.9° | 109.2° |
| C1 | C2 | O2 | 110.8° | 109.6° |
| C1 | C2 | H2 | 107.9° | 109.5° |
| C7 | N1 | HN1 | 118.4° | 120.1° |
| N1 | C7 | S1 | 122.3° | 120.0° |
| N1 | C7 | N2 | 120.2° | 120.0° |
| S1 | C7 | N2 | 117.5° | 120.0° |
| BR1 | C13 | C12 | 120.3° | 119.9° |
| BR1 | C13 | C14 | 119.3° | 119.9° |
| C3 | C2 | O2 | 110.3° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C2 | C3 | O3 | 111.2° | 109.6° |
| C2 | C3 | C4 | 110.3° | 109.1° |
| C2 | C3 | H3 | 107.9° | 109.5° |
| O2 | C2 | H2 | 108.5° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| N3 | N2 | C7 | 121.0° | 120.0° |
| N3 | N2 | HN2 | 119.5° | 120.0° |
| N2 | N3 | C8 | 119.5° | 120.0° |
| C7 | N2 | HN2 | 119.5° | 120.0° |
| O3 | C3 | C4 | 110.0° | 109.6° |
| O3 | C3 | H3 | 108.2° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | H3 | 109.2° | 109.5° |
| C3 | C4 | O4 | 110.2° | 109.5° |
| C3 | C4 | C5 | 109.5° | 109.2° |
| C3 | C4 | H4 | 109.0° | 109.4° |
| N3 | C8 | C9 | 120.3° | 120.0° |
| N3 | C8 | H8 | 119.9° | 120.0° |
| O4 | C4 | C5 | 109.7° | 109.6° |
| O4 | C4 | H4 | 108.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C5 | C4 | H4 | 109.6° | 109.6° |
| C4 | C5 | O5 | 106.2° | 109.5° |
| C4 | C5 | C6 | 116.0° | 109.5° |
| C4 | C5 | H5 | 108.1° | 109.5° |
| O5 | C5 | C6 | 111.7° | 109.5° |
| O5 | C5 | H5 | 112.7° | 109.4° |
| C6 | C5 | H5 | 102.2° | 109.5° |
| C5 | C6 | O6 | 111.5° | 109.5° |
| C5 | C6 | H61 | 108.8° | 109.5° |
| C5 | C6 | H62 | 108.8° | 109.5° |
| O6 | C6 | H61 | 108.8° | 109.4° |
| O6 | C6 | H62 | 108.8° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 110.2° | 109.5° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | C14 | 119.7° | 120.2° |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C14 | C9 | C10 | 120.1° | 119.7° |
| C9 | C14 | C13 | 119.7° | 119.9° |
| C9 | C14 | H14 | 120.1° | 120.1° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | H10 | 120.0° | 120.1° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.2° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C12 | C11 | H11 | 120.0° | 119.9° |
| C11 | C12 | C13 | 119.9° | 120.3° |
| C11 | C12 | H12 | 120.0° | 119.8° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C13 | C14 | H14 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | N1 | C2 | 121.7° | 120.0° |
| O5 | C1 | N1 | H1 | 122.2° | 120.0° |
| O5 | C1 | C2 | H1 | 122.0° | 120.0° |
| O5 | C1 | N1 | C7 | 116.2° | 95.0° |
| O5 | C1 | N1 | HN1 | 63.8° | 85.0° |
| O5 | C1 | C2 | C3 | 50.6° | 57.6° |
| O5 | C1 | C2 | O2 | 173.4° | 177.5° |
| O5 | C1 | C2 | H2 | 68.0° | 62.3° |
| C1 | O5 | C5 | C4 | 67.5° | 61.1° |
| C1 | O5 | C5 | C6 | 165.1° | 178.9° |
| C1 | O5 | C5 | H5 | 50.7° | 58.9° |
| N1 | C1 | C2 | H1 | 119.5° | 120.0° |
| C1 | N1 | C7 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C7 | S1 | 0.6° | 0.0° |
| N1 | C1 | C2 | C3 | 169.0° | 177.6° |
| N1 | C1 | C2 | O2 | 68.2° | 62.5° |
| N1 | C1 | C2 | H2 | 50.5° | 57.7° |
| C1 | N1 | C7 | N2 | 179.6° | 180.0° |
| N1 | C1 | O5 | C5 | 174.6° | 178.9° |
| C2 | C1 | N1 | C7 | 122.1° | 145.0° |
| C2 | C1 | N1 | HN1 | 57.9° | 35.0° |
| C1 | C2 | C3 | O2 | 123.1° | 119.9° |
| C1 | C2 | C3 | H2 | 118.3° | 119.9° |
| C1 | C2 | O2 | H2 | 118.3° | 120.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 171.4° | 176.9° |
| C1 | C2 | C3 | C4 | 49.1° | 56.9° |
| C1 | C2 | C3 | H3 | 70.1° | 62.9° |
| C2 | C1 | O5 | C5 | 61.5° | 61.1° |
| H1 | C1 | N1 | C7 | 6.0° | 25.0° |
| H1 | C1 | N1 | HN1 | 174.0° | 155.0° |
| H1 | C1 | C2 | C3 | 71.5° | 62.4° |
| H1 | C1 | C2 | O2 | 51.3° | 57.5° |
| H1 | C1 | C2 | H2 | 170.0° | 177.7° |
| H1 | C1 | O5 | C5 | 54.8° | 58.9° |
| N1 | C7 | S1 | N2 | 179.9° | 180.0° |
| N1 | C7 | N2 | N3 | 0.2° | 0.0° |
| N1 | C7 | N2 | HN2 | 179.8° | 180.0° |
| HN1 | N1 | C7 | S1 | 179.4° | 180.0° |
| HN1 | N1 | C7 | N2 | 0.4° | 0.0° |
| S1 | C7 | N2 | N3 | 179.9° | 180.0° |
| S1 | C7 | N2 | HN2 | 0.1° | 0.0° |
| BR1 | C13 | C14 | C9 | 179.8° | 179.7° |
| BR1 | C13 | C12 | C11 | 180.0° | 180.0° |
| BR1 | C13 | C12 | C14 | 179.9° | 179.7° |
| BR1 | C13 | C12 | H12 | 0.0° | 0.1° |
| BR1 | C13 | C14 | H14 | 0.2° | 0.0° |
| C3 | C2 | O2 | H2 | 118.6° | 120.1° |
| C3 | C2 | O2 | HO2 | 56.9° | 179.7° |
| C2 | C3 | O3 | C4 | 122.5° | 119.7° |
| C2 | C3 | O3 | H3 | 118.4° | 120.1° |
| C2 | C3 | C4 | H3 | 118.4° | 119.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 177.3° | 176.9° |
| C2 | C3 | C4 | C5 | 56.6° | 56.9° |
| C2 | C3 | C4 | H4 | 63.2° | 63.0° |
| O2 | C2 | C3 | O3 | 65.5° | 63.1° |
| O2 | C2 | C3 | C4 | 172.2° | 176.9° |
| O2 | C2 | C3 | H3 | 53.0° | 57.0° |
| H2 | C2 | O2 | HO2 | 61.7° | 60.2° |
| H2 | C2 | C3 | O3 | 53.2° | 57.0° |
| H2 | C2 | C3 | C4 | 69.2° | 63.0° |
| H2 | C2 | C3 | H3 | 171.7° | 177.2° |
| N3 | N2 | C7 | HN2 | 180.0° | 180.0° |
| N2 | N3 | C8 | C9 | 179.7° | 180.0° |
| N2 | N3 | C8 | H8 | 0.3° | 0.1° |
| C7 | N2 | N3 | C8 | 179.9° | 180.0° |
| HN2 | N2 | N3 | C8 | 0.1° | 0.0° |
| O3 | C3 | C4 | H3 | 118.6° | 120.2° |
| O3 | C3 | C4 | O4 | 59.6° | 63.1° |
| O3 | C3 | C4 | C5 | 179.7° | 176.9° |
| O3 | C3 | C4 | H4 | 59.8° | 57.0° |
| C4 | C3 | O3 | HO3 | 57.5° | 179.7° |
| C3 | C4 | O4 | C5 | 120.6° | 119.7° |
| C3 | C4 | O4 | H4 | 119.5° | 120.0° |
| C3 | C4 | C5 | H4 | 119.5° | 119.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
| C3 | C4 | C5 | O5 | 64.3° | 57.5° |
| C3 | C4 | C5 | C6 | 170.9° | 177.5° |
| C3 | C4 | C5 | H5 | 56.9° | 62.4° |
| H3 | C3 | O3 | HO3 | 61.6° | 60.2° |
| H3 | C3 | C4 | O4 | 58.9° | 57.0° |
| H3 | C3 | C4 | C5 | 61.8° | 62.9° |
| H3 | C3 | C4 | H4 | 178.4° | 177.1° |
| N3 | C8 | C9 | H8 | 180.0° | 179.9° |
| N3 | C8 | C9 | C14 | 16.9° | 0.4° |
| N3 | C8 | C9 | C10 | 163.7° | 180.0° |
| O4 | C4 | C5 | H4 | 119.5° | 120.2° |
| O4 | C4 | C5 | O5 | 174.7° | 177.5° |
| O4 | C4 | C5 | C6 | 49.9° | 62.5° |
| O4 | C4 | C5 | H5 | 64.1° | 57.5° |
| C5 | C4 | O4 | HO4 | 59.4° | 179.7° |
| C4 | C5 | O5 | C6 | 127.4° | 120.0° |
| C4 | C5 | O5 | H5 | 118.2° | 120.0° |
| C4 | C5 | C6 | H5 | 117.4° | 120.0° |
| C4 | C5 | C6 | O6 | 41.7° | 175.0° |
| C4 | C5 | C6 | H61 | 161.7° | 55.0° |
| C4 | C5 | C6 | H62 | 78.3° | 65.0° |
| H4 | C4 | O4 | HO4 | 60.5° | 60.1° |
| H4 | C4 | C5 | O5 | 55.2° | 62.3° |
| H4 | C4 | C5 | C6 | 69.5° | 57.7° |
| H4 | C4 | C5 | H5 | 176.5° | 177.7° |
| O5 | C5 | C6 | H5 | 120.8° | 120.0° |
| O5 | C5 | C6 | O6 | 80.1° | 65.0° |
| O5 | C5 | C6 | H61 | 39.8° | 175.0° |
| O5 | C5 | C6 | H62 | 159.8° | 55.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.1° |
| C5 | C6 | H61 | H62 | 119.2° | 120.1° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| H5 | C5 | C6 | O6 | 159.1° | 54.9° |
| H5 | C5 | C6 | H61 | 80.9° | 65.0° |
| H5 | C5 | C6 | H62 | 39.1° | 175.0° |
| O6 | C6 | H61 | H62 | 119.2° | 119.9° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 59.9° |
| C8 | C9 | C14 | C10 | 179.4° | 179.7° |
| C8 | C9 | C10 | C11 | 179.6° | 179.9° |
| C8 | C9 | C10 | H10 | 0.4° | 0.1° |
| C8 | C9 | C14 | C13 | 179.8° | 179.8° |
| C8 | C9 | C14 | H14 | 0.2° | 0.1° |
| H8 | C8 | C9 | C14 | 163.1° | 179.7° |
| H8 | C8 | C9 | C10 | 16.3° | 0.1° |
| C14 | C9 | C10 | C11 | 0.2° | 0.3° |
| C14 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C14 | C13 | C12 | 0.3° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.6° |
| C10 | C9 | C14 | H14 | 179.6° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| H11 | C11 | C12 | C13 | 179.9° | 179.9° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.7° | 179.7° |
| H12 | C12 | C13 | C14 | 179.9° | 179.8° |
