2BQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| O4 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C9 | S | sing | 1.81Å | 1.68Å | |
| O2 | S | doub | 1.42Å | 1.42Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| S | O3 | doub | 1.42Å | 1.61Å | |
| S | O1 | sing | 1.52Å | 1.42Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.78Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C8 | C7 | 110.4° | 109.4° |
| N | C8 | H6 | 109.2° | 109.4° |
| N | C8 | H7 | 109.2° | 109.5° |
| C8 | N | H8 | 109.5° | 110.9° |
| C8 | N | H9 | 109.5° | 111.0° |
| C8 | C7 | O4 | 104.9° | 109.5° |
| C8 | C7 | C9 | 111.8° | 109.4° |
| C8 | C7 | C6 | 110.6° | 109.4° |
| C7 | C8 | H6 | 109.2° | 109.5° |
| C7 | C8 | H7 | 109.3° | 109.5° |
| O4 | C7 | C9 | 108.4° | 109.5° |
| O4 | C7 | C6 | 108.9° | 109.5° |
| C7 | O4 | H5 | 109.5° | 114.0° |
| C9 | C7 | C6 | 112.0° | 109.5° |
| C7 | C9 | S | 117.3° | 109.5° |
| C7 | C9 | H11 | 107.5° | 109.5° |
| C7 | C9 | H12 | 107.5° | 109.5° |
| C7 | C6 | C5 | 119.8° | 120.0° |
| C7 | C6 | C1 | 121.4° | 120.0° |
| C9 | S | O2 | 111.1° | 110.6° |
| C9 | S | O3 | 106.6° | 110.5° |
| C9 | S | O1 | 112.6° | 104.4° |
| S | C9 | H11 | 107.5° | 109.5° |
| S | C9 | H12 | 107.5° | 109.5° |
| O2 | S | O3 | 109.7° | 121.1° |
| O2 | S | O1 | 106.9° | 104.3° |
| C5 | C6 | C1 | 118.8° | 120.0° |
| C6 | C5 | C4 | 121.1° | 120.1° |
| C6 | C5 | H3 | 119.4° | 120.0° |
| C6 | C1 | C2 | 120.9° | 120.0° |
| C6 | C1 | H4 | 119.5° | 120.0° |
| C5 | C4 | C3 | 118.8° | 120.0° |
| C5 | C4 | H2 | 120.6° | 120.0° |
| C4 | C5 | H3 | 119.4° | 120.0° |
| O3 | S | O1 | 109.9° | 104.2° |
| S | O1 | H10 | 109.5° | 114.0° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C1 | C2 | H1 | 120.5° | 120.0° |
| C2 | C1 | H4 | 119.5° | 120.0° |
| C4 | C3 | C2 | 121.3° | 119.9° |
| C4 | C3 | CL | 120.2° | 120.0° |
| C3 | C4 | H2 | 120.6° | 120.0° |
| C2 | C3 | CL | 118.5° | 120.0° |
| C3 | C2 | H1 | 120.5° | 120.0° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H8 | N | H9 | 109.5° | 111.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C8 | C7 | H6 | 120.2° | 119.9° |
| N | C8 | C7 | H7 | 120.2° | 120.0° |
| N | C8 | C7 | O4 | 57.1° | 62.9° |
| N | C8 | C7 | C9 | 174.3° | 177.1° |
| N | C8 | C7 | C6 | 60.2° | 57.1° |
| N | C8 | H6 | H7 | 119.5° | 120.0° |
| C8 | N | H8 | H9 | 120.0° | 123.9° |
| C8 | C7 | O4 | C9 | 119.6° | 120.0° |
| C8 | C7 | O4 | C6 | 118.4° | 120.0° |
| C8 | C7 | C9 | C6 | 124.7° | 120.0° |
| C8 | C7 | C9 | S | 171.9° | 56.5° |
| C8 | C7 | C6 | C5 | 108.6° | 90.0° |
| C8 | C7 | C6 | C1 | 72.3° | 89.8° |
| C8 | C7 | O4 | H5 | 146.0° | 180.0° |
| C7 | C8 | H6 | H7 | 119.6° | 120.0° |
| C7 | C8 | N | H8 | 180.0° | 61.4° |
| C7 | C8 | N | H9 | 60.0° | 174.6° |
| C8 | C7 | C9 | H11 | 66.9° | 176.5° |
| C8 | C7 | C9 | H12 | 50.8° | 63.5° |
| O4 | C7 | C9 | C6 | 120.2° | 120.0° |
| O4 | C7 | C9 | S | 56.8° | 63.5° |
| O4 | C7 | C6 | C5 | 6.2° | 29.9° |
| O4 | C7 | C6 | C1 | 172.9° | 150.2° |
| O4 | C7 | C8 | H6 | 177.2° | 57.0° |
| O4 | C7 | C8 | H7 | 63.1° | 177.1° |
| O4 | C7 | C9 | H11 | 177.9° | 56.5° |
| O4 | C7 | C9 | H12 | 64.4° | 176.5° |
| C7 | C9 | S | H11 | 121.1° | 120.0° |
| C7 | C9 | S | H12 | 121.1° | 120.0° |
| C7 | C9 | S | O2 | 59.8° | 74.2° |
| C9 | C7 | C6 | C5 | 126.0° | 150.0° |
| C9 | C7 | C6 | C1 | 53.1° | 30.2° |
| C7 | C9 | S | O3 | 179.3° | 62.6° |
| C7 | C9 | S | O1 | 60.1° | 174.1° |
| C9 | C7 | O4 | H5 | 26.4° | 60.0° |
| C9 | C7 | C8 | H6 | 65.5° | 63.0° |
| C9 | C7 | C8 | H7 | 54.2° | 57.1° |
| C7 | C9 | H11 | H12 | 116.4° | 120.0° |
| C6 | C7 | C9 | S | 63.4° | 176.5° |
| C7 | C6 | C5 | C1 | 179.2° | 179.8° |
| C7 | C6 | C5 | C4 | 176.6° | 180.0° |
| C7 | C6 | C1 | C2 | 179.1° | 180.0° |
| C7 | C6 | C5 | H3 | 3.4° | 0.0° |
| C7 | C6 | C1 | H4 | 0.9° | 0.2° |
| C6 | C7 | O4 | H5 | 95.6° | 60.1° |
| C6 | C7 | C8 | H6 | 60.0° | 177.0° |
| C6 | C7 | C8 | H7 | 179.6° | 62.9° |
| C6 | C7 | C9 | H11 | 57.8° | 63.5° |
| C6 | C7 | C9 | H12 | 175.5° | 56.5° |
| C9 | S | O2 | O3 | 117.6° | 131.6° |
| C9 | S | O2 | O1 | 123.3° | 111.7° |
| C9 | S | O3 | O1 | 122.3° | 111.7° |
| S | C9 | H11 | H12 | 116.5° | 120.0° |
| C9 | S | O1 | H10 | 122.3° | 180.0° |
| O2 | S | O3 | O1 | 117.3° | 116.7° |
| O2 | S | C9 | H11 | 179.1° | 165.8° |
| O2 | S | C9 | H12 | 61.3° | 45.8° |
| O2 | S | O1 | H10 | 0.0° | 63.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.2° |
| C6 | C5 | C4 | C3 | 4.2° | 0.0° |
| C6 | C5 | C4 | H2 | 175.8° | 179.9° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.2° |
| C6 | C1 | C2 | H4 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C6 | C1 | C2 | H1 | 179.2° | 180.0° |
| C1 | C6 | C5 | H3 | 177.4° | 179.8° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 3.4° | 0.2° |
| C5 | C4 | C3 | CL | 177.4° | 179.9° |
| O3 | S | C9 | H11 | 59.6° | 57.4° |
| O3 | S | C9 | H12 | 58.2° | 177.4° |
| O3 | S | O1 | H10 | 119.0° | 63.9° |
| O1 | S | C9 | H11 | 61.0° | 54.1° |
| O1 | S | C9 | H12 | 178.7° | 65.8° |
| C1 | C2 | C3 | C4 | 1.0° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL | 179.8° | 180.0° |
| C4 | C3 | C2 | CL | 179.2° | 179.7° |
| C4 | C3 | C2 | H1 | 179.0° | 179.8° |
| C3 | C4 | C5 | H3 | 175.8° | 180.0° |
| C2 | C3 | C4 | H2 | 176.6° | 179.7° |
| C3 | C2 | C1 | H4 | 179.3° | 179.8° |
| CL | C3 | C2 | H1 | 0.1° | 0.1° |
| CL | C3 | C4 | H2 | 2.6° | 0.0° |
| H1 | C2 | C1 | H4 | 0.8° | 0.2° |
| H2 | C4 | C5 | H3 | 4.2° | 0.1° |
| H6 | C8 | N | H8 | 59.9° | 58.5° |
| H6 | C8 | N | H9 | 60.2° | 65.4° |
| H7 | C8 | N | H8 | 59.8° | 178.6° |
| H7 | C8 | N | H9 | 179.8° | 54.7° |
