QBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.37Å | 1.40Å | Aromatic |
| C01 | C03 | sing | 1.50Å | 1.49Å | |
| C01 | C04 | sing | 1.40Å | 1.36Å | Aromatic |
| C02 | S05 | sing | 1.75Å | 1.76Å | |
| C02 | C06 | sing | 1.41Å | 1.37Å | Aromatic |
| C03 | C07 | sing | 1.49Å | 1.46Å | |
| C03 | S08 | sing | 1.81Å | 1.80Å | |
| C04 | C09 | doub | 1.37Å | 1.36Å | Aromatic |
| S05 | C10 | sing | 1.76Å | 1.74Å | |
| C06 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C07 | C12 | sing | 1.49Å | 1.50Å | |
| S08 | C13 | sing | 1.81Å | 1.82Å | |
| C09 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.52Å | |
| C14 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | O19 | doub | 1.21Å | 1.23Å | |
| C16 | O20 | sing | 1.34Å | 1.27Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | CL21 | sing | 1.74Å | 1.71Å | |
| C04 | H23 | sing | 1.08Å | 1.08Å | |
| C06 | H24 | sing | 1.08Å | 1.08Å | |
| C07 | H26 | sing | 1.09Å | 1.10Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| C17 | H33 | sing | 1.08Å | 1.08Å | |
| C03 | H22 | sing | 1.09Å | 1.10Å | |
| C09 | H27 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| O20 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 121.2° | 129.4° |
| C02 | C01 | C04 | 118.3° | 118.3° |
| C01 | C02 | S05 | 120.3° | 126.1° |
| C01 | C02 | C06 | 121.2° | 119.0° |
| C03 | C01 | C04 | 120.3° | 112.3° |
| C01 | C03 | C07 | 119.2° | 116.4° |
| C01 | C03 | S08 | 114.4° | 108.1° |
| C01 | C03 | H22 | 101.0° | 108.1° |
| C01 | C04 | C09 | 120.9° | 122.2° |
| C01 | C04 | H23 | 119.6° | 118.9° |
| S05 | C02 | C06 | 118.4° | 114.8° |
| C02 | S05 | C10 | 102.4° | 105.5° |
| C02 | C06 | C11 | 119.4° | 122.0° |
| C02 | C06 | H24 | 120.3° | 119.0° |
| C07 | C03 | S08 | 116.8° | 108.0° |
| C03 | C07 | C12 | 123.3° | 112.5° |
| C03 | C07 | H26 | 105.9° | 108.9° |
| C03 | C07 | H25 | 105.9° | 108.8° |
| C07 | C03 | H22 | 101.2° | 108.1° |
| C03 | S08 | C13 | 103.1° | 103.0° |
| S08 | C03 | H22 | 99.1° | 107.9° |
| C04 | C09 | C11 | 120.3° | 119.4° |
| C09 | C04 | H23 | 119.5° | 118.9° |
| C04 | C09 | H27 | 119.8° | 120.3° |
| S05 | C10 | C12 | 124.0° | 118.4° |
| S05 | C10 | C14 | 116.0° | 120.3° |
| C06 | C11 | C09 | 119.7° | 119.0° |
| C11 | C06 | H24 | 120.3° | 119.0° |
| C06 | C11 | H28 | 120.1° | 120.5° |
| C07 | C12 | C10 | 127.4° | 121.2° |
| C07 | C12 | C15 | 113.6° | 119.2° |
| C12 | C07 | H26 | 105.9° | 108.9° |
| C12 | C07 | H25 | 105.9° | 108.8° |
| S08 | C13 | C16 | 115.8° | 109.4° |
| S08 | C13 | H30 | 107.9° | 109.5° |
| S08 | C13 | H29 | 107.9° | 109.5° |
| C09 | C11 | H28 | 120.1° | 120.5° |
| C11 | C09 | H27 | 119.8° | 120.3° |
| C12 | C10 | C14 | 120.0° | 121.3° |
| C10 | C12 | C15 | 118.9° | 119.6° |
| C10 | C14 | C17 | 120.6° | 119.1° |
| C10 | C14 | H31 | 119.7° | 120.4° |
| C12 | C15 | C18 | 119.6° | 119.7° |
| C12 | C15 | H32 | 120.2° | 120.2° |
| C13 | C16 | O19 | 117.0° | 120.0° |
| C13 | C16 | O20 | 120.0° | 119.9° |
| C16 | C13 | H30 | 107.9° | 109.4° |
| C16 | C13 | H29 | 107.9° | 109.5° |
| C14 | C17 | C18 | 119.9° | 119.8° |
| C14 | C17 | H33 | 120.0° | 120.1° |
| C17 | C14 | H31 | 119.7° | 120.5° |
| C15 | C18 | C17 | 120.8° | 120.5° |
| C15 | C18 | CL21 | 117.8° | 119.8° |
| C18 | C15 | H32 | 120.2° | 120.2° |
| O19 | C16 | O20 | 122.4° | 120.0° |
| C16 | O20 | H1 | 109.5° | 117.0° |
| C17 | C18 | CL21 | 121.4° | 119.8° |
| C18 | C17 | H33 | 120.1° | 120.1° |
| H26 | C07 | H25 | 109.5° | 108.8° |
| H30 | C13 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 174.1° | 179.3° |
| C01 | C02 | S05 | C06 | 177.6° | 179.5° |
| C02 | C01 | C03 | C07 | 69.6° | 12.5° |
| C02 | C01 | C03 | S08 | 145.3° | 134.2° |
| C02 | C01 | C04 | C09 | 2.0° | 1.2° |
| C01 | C02 | S05 | C10 | 62.8° | 45.1° |
| C01 | C02 | C06 | C11 | 2.6° | 1.2° |
| C02 | C01 | C04 | H23 | 178.0° | 178.8° |
| C01 | C02 | C06 | H24 | 177.4° | 178.8° |
| C02 | C01 | C03 | H22 | 40.0° | 109.3° |
| C03 | C01 | C02 | S05 | 3.0° | 2.9° |
| C03 | C01 | C02 | C06 | 174.5° | 177.6° |
| C01 | C03 | C07 | S08 | 144.3° | 121.8° |
| C01 | C03 | C07 | H22 | 109.4° | 121.8° |
| C01 | C03 | S08 | H22 | 106.5° | 116.6° |
| C03 | C01 | C04 | C09 | 172.3° | 178.2° |
| C01 | C03 | C07 | C12 | 41.0° | 72.3° |
| C01 | C03 | S08 | C13 | 131.2° | 171.4° |
| C03 | C01 | C04 | H23 | 7.8° | 1.8° |
| C01 | C03 | C07 | H26 | 80.9° | 48.5° |
| C01 | C03 | C07 | H25 | 162.9° | 167.0° |
| C04 | C01 | C02 | S05 | 177.2° | 177.8° |
| C04 | C01 | C02 | C06 | 0.3° | 1.7° |
| C04 | C01 | C03 | C07 | 116.4° | 168.2° |
| C04 | C01 | C03 | S08 | 28.8° | 46.5° |
| C01 | C04 | C09 | H23 | 180.0° | 180.0° |
| C01 | C04 | C09 | C11 | 2.0° | 0.1° |
| C04 | C01 | C03 | H22 | 134.1° | 70.0° |
| C01 | C04 | C09 | H27 | 178.0° | 180.0° |
| S05 | C02 | C06 | C11 | 175.0° | 178.4° |
| C02 | S05 | C10 | C12 | 55.7° | 62.7° |
| C02 | S05 | C10 | C14 | 125.0° | 119.2° |
| S05 | C02 | C06 | H24 | 5.0° | 1.6° |
| C06 | C02 | S05 | C10 | 119.6° | 135.4° |
| C02 | C06 | C11 | H24 | 180.0° | 179.9° |
| C02 | C06 | C11 | C09 | 2.6° | 0.0° |
| C02 | C06 | C11 | H28 | 177.4° | 180.0° |
| C07 | C03 | S08 | H22 | 107.5° | 116.6° |
| C03 | C07 | C12 | H26 | 121.9° | 120.8° |
| C03 | C07 | C12 | H25 | 121.9° | 120.7° |
| C07 | C03 | S08 | C13 | 82.8° | 61.8° |
| C03 | C07 | C12 | C10 | 17.1° | 77.1° |
| C03 | C07 | C12 | C15 | 163.4° | 102.6° |
| C03 | C07 | H26 | H25 | 113.8° | 118.4° |
| S08 | C03 | C07 | C12 | 174.7° | 166.0° |
| C03 | S08 | C13 | C16 | 72.7° | 174.7° |
| S08 | C03 | C07 | H26 | 63.4° | 73.2° |
| S08 | C03 | C07 | H25 | 52.8° | 45.2° |
| C03 | S08 | C13 | H30 | 166.4° | 65.4° |
| C03 | S08 | C13 | H29 | 48.2° | 54.7° |
| C04 | C09 | C11 | C06 | 0.4° | 0.5° |
| C04 | C09 | C11 | H27 | 180.0° | 180.0° |
| C04 | C09 | C11 | H28 | 179.7° | 179.4° |
| S05 | C10 | C12 | C07 | 0.6° | 4.7° |
| S05 | C10 | C12 | C14 | 179.2° | 178.1° |
| S05 | C10 | C12 | C15 | 179.9° | 175.5° |
| S05 | C10 | C14 | C17 | 178.0° | 176.2° |
| S05 | C10 | C14 | H31 | 2.0° | 3.8° |
| C06 | C11 | C09 | H28 | 180.0° | 180.0° |
| C06 | C11 | C09 | H27 | 179.7° | 179.4° |
| C07 | C12 | C10 | C15 | 179.5° | 179.7° |
| C07 | C12 | C10 | C14 | 178.6° | 177.2° |
| C07 | C12 | C15 | C18 | 179.3° | 178.2° |
| C12 | C07 | H26 | H25 | 113.7° | 118.5° |
| C07 | C12 | C15 | H32 | 0.7° | 1.7° |
| C12 | C07 | C03 | H22 | 68.4° | 49.5° |
| S08 | C13 | C16 | H30 | 120.9° | 119.9° |
| S08 | C13 | C16 | H29 | 120.9° | 120.0° |
| S08 | C13 | C16 | O19 | 132.7° | 0.0° |
| S08 | C13 | C16 | O20 | 38.2° | 180.0° |
| S08 | C13 | H30 | H29 | 117.1° | 120.0° |
| C13 | S08 | C03 | H22 | 24.8° | 54.8° |
| C11 | C09 | C04 | H23 | 178.0° | 179.9° |
| C09 | C11 | C06 | H24 | 177.4° | 179.9° |
| C12 | C10 | C14 | C17 | 1.3° | 1.8° |
| C10 | C12 | C15 | C18 | 0.3° | 1.5° |
| C10 | C12 | C07 | H26 | 139.0° | 43.7° |
| C10 | C12 | C07 | H25 | 104.8° | 162.2° |
| C10 | C12 | C15 | H32 | 179.7° | 178.6° |
| C12 | C10 | C14 | H31 | 178.7° | 178.1° |
| C14 | C10 | C12 | C15 | 0.9° | 2.5° |
| C10 | C14 | C17 | H31 | 180.0° | 180.0° |
| C10 | C14 | C17 | C18 | 4.1° | 0.1° |
| C10 | C14 | C17 | H33 | 175.9° | 179.8° |
| C12 | C15 | C18 | H32 | 180.0° | 179.9° |
| C12 | C15 | C18 | C17 | 2.5° | 0.1° |
| C12 | C15 | C18 | CL21 | 179.2° | 179.8° |
| C15 | C12 | C07 | H26 | 41.5° | 136.6° |
| C15 | C12 | C07 | H25 | 74.7° | 18.1° |
| C13 | C16 | O19 | O20 | 170.6° | 180.0° |
| C16 | C13 | H30 | H29 | 117.1° | 120.1° |
| C13 | C16 | O20 | H1 | 170.3° | 180.0° |
| C14 | C17 | C18 | C15 | 4.8° | 0.8° |
| C14 | C17 | C18 | H33 | 180.0° | 180.0° |
| C14 | C17 | C18 | CL21 | 178.7° | 179.1° |
| C15 | C18 | C17 | CL21 | 176.5° | 179.9° |
| C15 | C18 | C17 | H33 | 175.3° | 179.2° |
| O19 | C16 | C13 | H30 | 106.4° | 119.9° |
| O19 | C16 | C13 | H29 | 11.8° | 120.0° |
| O19 | C16 | O20 | H1 | 0.0° | 0.0° |
| O20 | C16 | C13 | H30 | 82.8° | 60.1° |
| O20 | C16 | C13 | H29 | 159.1° | 60.0° |
| C17 | C18 | C15 | H32 | 177.4° | 179.7° |
| C18 | C17 | C14 | H31 | 175.9° | 179.8° |
| CL21 | C18 | C15 | H32 | 0.8° | 0.3° |
| CL21 | C18 | C17 | H33 | 1.3° | 0.9° |
| H23 | C04 | C09 | H27 | 2.0° | 0.1° |
| H24 | C06 | C11 | H28 | 2.6° | 0.0° |
| H26 | C07 | C03 | H22 | 169.7° | 170.3° |
| H25 | C07 | C03 | H22 | 53.4° | 71.2° |
| H28 | C11 | C09 | H27 | 0.3° | 0.6° |
| H33 | C17 | C14 | H31 | 4.1° | 0.2° |
