O6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N10 | sing | 1.47Å | 1.45Å | |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.49Å | 1.52Å | |
| C12 | N13 | sing | 1.34Å | 1.39Å | |
| N10 | S14 | sing | 1.67Å | 1.66Å | |
| N13 | S14 | sing | 1.66Å | 1.57Å | |
| S14 | O15 | doub | 1.42Å | 1.45Å | |
| S14 | O16 | doub | 1.42Å | 1.43Å | |
| C12 | O17 | doub | 1.21Å | 1.21Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| N13 | H25 | sing | 0.97Å | 1.00Å | |
| CL7 | C4 | sing | 1.74Å | 1.71Å | |
| CL8 | C3 | sing | 1.74Å | 1.71Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | C6 | 119.8° | 120.0° |
| C2 | C1 | C9 | 119.3° | 120.0° |
| C1 | C2 | H18 | 120.1° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C3 | C2 | H18 | 120.1° | 120.0° |
| C2 | C3 | CL8 | 116.1° | 120.0° |
| C3 | C4 | C5 | 120.1° | 119.9° |
| C3 | C4 | CL7 | 119.0° | 120.0° |
| C4 | C3 | CL8 | 125.0° | 120.0° |
| C4 | C5 | C6 | 118.8° | 120.0° |
| C4 | C5 | H19 | 120.6° | 120.0° |
| C5 | C4 | CL7 | 120.9° | 120.0° |
| C1 | C6 | C5 | 122.6° | 120.1° |
| C6 | C1 | C9 | 120.9° | 120.0° |
| C1 | C6 | H20 | 118.7° | 120.0° |
| C6 | C5 | H19 | 120.6° | 120.1° |
| C5 | C6 | H20 | 118.7° | 119.9° |
| C1 | C9 | N10 | 113.4° | 109.4° |
| C1 | C9 | H22 | 108.5° | 109.4° |
| C1 | C9 | H21 | 108.5° | 109.5° |
| C9 | N10 | C11 | 120.4° | 127.9° |
| C9 | N10 | S14 | 120.8° | 127.9° |
| N10 | C9 | H22 | 108.5° | 109.5° |
| N10 | C9 | H21 | 108.4° | 109.5° |
| N10 | C11 | C12 | 105.5° | 111.3° |
| C11 | N10 | S14 | 109.6° | 104.2° |
| N10 | C11 | H23 | 110.5° | 109.1° |
| N10 | C11 | H24 | 110.4° | 109.0° |
| C11 | C12 | N13 | 112.6° | 114.8° |
| C11 | C12 | O17 | 124.3° | 122.6° |
| C12 | C11 | H23 | 110.5° | 109.1° |
| C12 | C11 | H24 | 110.4° | 109.1° |
| C12 | N13 | S14 | 111.6° | 107.5° |
| N13 | C12 | O17 | 123.1° | 122.6° |
| C12 | N13 | H25 | 124.2° | 126.3° |
| N10 | S14 | N13 | 98.8° | 102.3° |
| N10 | S14 | O15 | 110.9° | 107.1° |
| N10 | S14 | O16 | 109.8° | 107.2° |
| N13 | S14 | O15 | 109.9° | 107.1° |
| N13 | S14 | O16 | 112.7° | 107.2° |
| S14 | N13 | H25 | 124.2° | 126.3° |
| O15 | S14 | O16 | 113.6° | 123.9° |
| H23 | C11 | H24 | 109.5° | 109.1° |
| H22 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H18 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C9 | 178.4° | 179.7° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C9 | N10 | 154.3° | 90.0° |
| C2 | C1 | C6 | H20 | 178.8° | 180.0° |
| C2 | C1 | C9 | H22 | 85.1° | 150.0° |
| C2 | C1 | C9 | H21 | 33.7° | 30.0° |
| C1 | C2 | C3 | CL8 | 178.3° | 180.0° |
| C2 | C3 | C4 | CL8 | 177.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | C9 | 178.5° | 179.7° |
| C2 | C3 | C4 | CL7 | 179.3° | 179.9° |
| C3 | C4 | C5 | CL7 | 178.6° | 179.9° |
| C3 | C4 | C5 | C6 | 1.8° | 0.1° |
| C4 | C3 | C2 | H18 | 179.9° | 180.0° |
| C3 | C4 | C5 | H19 | 178.2° | 180.0° |
| C4 | C5 | C6 | C1 | 2.1° | 0.1° |
| C4 | C5 | C6 | H19 | 180.0° | 179.9° |
| C4 | C5 | C6 | H20 | 177.9° | 180.0° |
| C5 | C4 | C3 | CL8 | 177.2° | 179.9° |
| C1 | C6 | C5 | H20 | 180.0° | 180.0° |
| C6 | C1 | C9 | N10 | 27.3° | 90.3° |
| C6 | C1 | C2 | H18 | 179.9° | 180.0° |
| C1 | C6 | C5 | H19 | 177.9° | 180.0° |
| C6 | C1 | C9 | H22 | 93.3° | 29.7° |
| C6 | C1 | C9 | H21 | 147.8° | 149.7° |
| C5 | C6 | C1 | C9 | 179.6° | 179.8° |
| C6 | C5 | C4 | CL7 | 179.7° | 180.0° |
| C1 | C9 | N10 | H22 | 120.6° | 119.9° |
| C1 | C9 | N10 | H21 | 120.6° | 120.0° |
| C1 | C9 | N10 | C11 | 76.9° | 85.0° |
| C1 | C9 | N10 | S14 | 139.6° | 95.0° |
| C9 | C1 | C2 | H18 | 1.4° | 0.2° |
| C9 | C1 | C6 | H20 | 0.4° | 0.3° |
| C1 | C9 | H22 | H21 | 118.2° | 120.0° |
| C9 | N10 | C11 | S14 | 147.1° | 180.0° |
| C9 | N10 | C11 | C12 | 160.5° | 180.0° |
| C9 | N10 | S14 | N13 | 160.1° | 180.0° |
| C9 | N10 | S14 | O15 | 84.6° | 67.5° |
| C9 | N10 | S14 | O16 | 41.9° | 67.4° |
| C9 | N10 | C11 | H23 | 41.1° | 59.5° |
| C9 | N10 | C11 | H24 | 80.2° | 59.6° |
| N10 | C9 | H22 | H21 | 118.2° | 120.1° |
| N10 | C11 | C12 | H23 | 119.4° | 120.5° |
| N10 | C11 | C12 | H24 | 119.4° | 120.4° |
| N10 | C11 | C12 | N13 | 8.5° | 0.0° |
| C11 | N10 | S14 | N13 | 13.1° | 0.0° |
| C11 | N10 | S14 | O15 | 128.5° | 112.5° |
| C11 | N10 | S14 | O16 | 105.1° | 112.5° |
| N10 | C11 | C12 | O17 | 168.6° | 180.0° |
| N10 | C11 | H23 | H24 | 121.8° | 119.0° |
| C11 | N10 | C9 | H22 | 162.5° | 34.9° |
| C11 | N10 | C9 | H21 | 43.7° | 155.0° |
| C11 | C12 | N13 | O17 | 177.1° | 180.0° |
| C12 | C11 | N10 | S14 | 13.3° | 0.0° |
| C11 | C12 | N13 | S14 | 0.4° | 0.0° |
| C12 | C11 | H23 | H24 | 121.8° | 119.2° |
| C11 | C12 | N13 | H25 | 179.5° | 179.9° |
| C12 | N13 | S14 | N10 | 7.9° | 0.0° |
| C12 | N13 | S14 | H25 | 180.0° | 179.9° |
| C12 | N13 | S14 | O15 | 124.0° | 112.5° |
| C12 | N13 | S14 | O16 | 108.1° | 112.5° |
| N13 | C12 | C11 | H23 | 110.9° | 120.5° |
| N13 | C12 | C11 | H24 | 127.8° | 120.3° |
| N10 | S14 | N13 | O15 | 116.2° | 112.5° |
| N10 | S14 | N13 | O16 | 115.9° | 112.6° |
| N10 | S14 | O15 | O16 | 124.3° | 125.5° |
| S14 | N10 | C11 | H23 | 106.1° | 120.5° |
| S14 | N10 | C11 | H24 | 132.7° | 120.5° |
| S14 | N10 | C9 | H22 | 19.0° | 145.1° |
| S14 | N10 | C9 | H21 | 99.8° | 25.0° |
| N10 | S14 | N13 | H25 | 172.1° | 179.9° |
| N13 | S14 | O15 | O16 | 127.4° | 125.4° |
| S14 | N13 | C12 | O17 | 177.5° | 180.0° |
| O15 | S14 | N13 | H25 | 55.9° | 67.6° |
| O16 | S14 | N13 | H25 | 71.9° | 67.4° |
| O17 | C12 | C11 | H23 | 72.0° | 59.5° |
| O17 | C12 | C11 | H24 | 49.3° | 59.7° |
| O17 | C12 | N13 | H25 | 2.4° | 0.1° |
| H18 | C2 | C3 | CL8 | 1.8° | 0.0° |
| H19 | C5 | C6 | H20 | 2.1° | 0.1° |
| H19 | C5 | C4 | CL7 | 0.3° | 0.1° |
| CL7 | C4 | C3 | CL8 | 1.4° | 0.1° |
