W29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C05 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C05 | sing | 1.36Å | 1.36Å | |
| C03 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C03 | C01 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C01 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C02 | C01 | sing | 1.48Å | 1.50Å | Aromatic |
| S | C02 | sing | 1.76Å | 1.73Å | Aromatic |
| C02 | C08 | doub | 1.35Å | 1.49Å | Aromatic |
| S | C07 | sing | 1.76Å | 1.74Å | Aromatic |
| C07 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C08 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C10 | C05 | 119.2° | 119.9° |
| O2 | C10 | C06 | 121.1° | 119.9° |
| C05 | C10 | C06 | 119.7° | 120.2° |
| C10 | C05 | O1 | 119.4° | 120.0° |
| C10 | C05 | C03 | 120.6° | 120.0° |
| C10 | C06 | C04 | 119.8° | 120.1° |
| C10 | C06 | H06 | 120.1° | 119.9° |
| O1 | C05 | C03 | 120.1° | 120.0° |
| C05 | O1 | HO1 | 109.5° | 114.0° |
| C05 | C03 | C01 | 120.4° | 119.9° |
| C05 | C03 | H03 | 119.8° | 120.1° |
| C01 | C03 | H03 | 119.8° | 120.1° |
| C03 | C01 | C04 | 119.2° | 119.8° |
| C03 | C01 | C02 | 119.7° | 120.1° |
| C04 | C06 | H06 | 120.1° | 120.0° |
| C06 | C04 | C01 | 120.4° | 120.0° |
| C06 | C04 | H04 | 119.8° | 120.0° |
| C01 | C04 | H04 | 119.8° | 120.0° |
| C04 | C01 | C02 | 121.1° | 120.1° |
| C01 | C02 | S | 118.0° | 125.3° |
| C01 | C02 | C08 | 134.3° | 125.3° |
| S | C02 | C08 | 107.7° | 109.4° |
| C02 | S | C07 | 96.3° | 91.0° |
| C02 | C08 | C09 | 111.0° | 114.7° |
| C02 | C08 | C11 | 124.6° | 122.7° |
| S | C07 | C09 | 108.1° | 109.8° |
| S | C07 | H07 | 126.0° | 125.1° |
| C09 | C07 | H07 | 125.9° | 125.1° |
| C07 | C09 | C08 | 116.9° | 115.1° |
| C07 | C09 | H09 | 121.6° | 122.5° |
| C08 | C09 | H09 | 121.6° | 122.4° |
| C09 | C08 | C11 | 124.3° | 122.7° |
| C08 | C11 | C12 | 108.8° | 109.5° |
| C08 | C11 | H11 | 109.7° | 109.5° |
| C08 | C11 | H11A | 109.8° | 109.5° |
| C12 | C11 | H11 | 109.7° | 109.5° |
| C12 | C11 | H11A | 109.9° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.4° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.0° | 109.4° |
| H12 | C12 | H12A | 109.4° | 109.4° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C05 | C06 | 179.9° | 179.7° |
| O2 | C10 | C05 | O1 | 0.1° | 0.1° |
| O2 | C10 | C05 | C03 | 179.8° | 180.0° |
| O2 | C10 | C06 | C04 | 179.9° | 180.0° |
| O2 | C10 | C06 | H06 | 0.2° | 0.1° |
| HO2 | O2 | C10 | C05 | 9.0° | 89.7° |
| HO2 | O2 | C10 | C06 | 170.9° | 90.0° |
| C10 | C05 | O1 | C03 | 179.9° | 179.9° |
| C10 | C05 | O1 | HO1 | 165.3° | 90.1° |
| C10 | C05 | C03 | C01 | 0.2° | 0.0° |
| C10 | C05 | C03 | H03 | 179.8° | 180.0° |
| C05 | C10 | C06 | C04 | 0.2° | 0.3° |
| C05 | C10 | C06 | H06 | 179.8° | 179.8° |
| C06 | C10 | C05 | O1 | 179.9° | 179.8° |
| C06 | C10 | C05 | C03 | 0.2° | 0.3° |
| C10 | C06 | C04 | H06 | 180.0° | 179.9° |
| C10 | C06 | C04 | C01 | 0.1° | 0.0° |
| C10 | C06 | C04 | H04 | 179.9° | 180.0° |
| O1 | C05 | C03 | C01 | 179.9° | 180.0° |
| O1 | C05 | C03 | H03 | 0.1° | 0.0° |
| C03 | C05 | O1 | HO1 | 14.8° | 90.0° |
| C05 | C03 | C01 | H03 | 180.0° | 180.0° |
| C05 | C03 | C01 | C04 | 0.1° | 0.2° |
| C05 | C03 | C01 | C02 | 179.6° | 180.0° |
| C03 | C01 | C04 | C06 | 0.0° | 0.2° |
| C03 | C01 | C04 | C02 | 179.7° | 179.8° |
| C03 | C01 | C04 | H04 | 180.0° | 179.7° |
| C03 | C01 | C02 | S | 44.3° | 51.1° |
| C03 | C01 | C02 | C08 | 135.3° | 129.2° |
| H03 | C03 | C01 | C04 | 179.9° | 179.8° |
| H03 | C03 | C01 | C02 | 0.4° | 0.0° |
| C06 | C04 | C01 | H04 | 180.0° | 179.9° |
| C06 | C04 | C01 | C02 | 179.6° | 180.0° |
| H06 | C06 | C04 | C01 | 179.9° | 180.0° |
| H06 | C06 | C04 | H04 | 0.1° | 0.1° |
| C04 | C01 | C02 | S | 136.0° | 128.7° |
| C04 | C01 | C02 | C08 | 44.4° | 51.0° |
| H04 | C04 | C01 | C02 | 0.3° | 0.1° |
| C01 | C02 | S | C08 | 179.7° | 179.7° |
| C01 | C02 | S | C07 | 179.9° | 180.0° |
| C01 | C02 | C08 | C09 | 179.8° | 179.8° |
| C01 | C02 | C08 | C11 | 0.2° | 0.0° |
| C02 | S | C07 | C09 | 0.1° | 0.0° |
| C02 | S | C07 | H07 | 179.9° | 180.0° |
| S | C02 | C08 | C09 | 0.2° | 0.4° |
| S | C02 | C08 | C11 | 179.8° | 179.8° |
| C08 | C02 | S | C07 | 0.2° | 0.2° |
| C02 | C08 | C09 | C07 | 0.1° | 0.4° |
| C02 | C08 | C09 | C11 | 180.0° | 179.8° |
| C02 | C08 | C09 | H09 | 179.9° | 179.8° |
| C02 | C08 | C11 | C12 | 88.0° | 80.7° |
| C02 | C08 | C11 | H11 | 32.0° | 159.2° |
| C02 | C08 | C11 | H11A | 151.7° | 39.3° |
| S | C07 | C09 | H07 | 180.0° | 180.0° |
| S | C07 | C09 | C08 | 0.0° | 0.2° |
| S | C07 | C09 | H09 | 180.0° | 180.0° |
| C07 | C09 | C08 | H09 | 180.0° | 179.8° |
| C07 | C09 | C08 | C11 | 179.9° | 179.8° |
| H07 | C07 | C09 | C08 | 180.0° | 179.8° |
| H07 | C07 | C09 | H09 | 0.0° | 0.0° |
| C09 | C08 | C11 | C12 | 92.0° | 99.1° |
| C09 | C08 | C11 | H11 | 148.0° | 21.0° |
| C09 | C08 | C11 | H11A | 28.3° | 140.9° |
| H09 | C09 | C08 | C11 | 0.2° | 0.0° |
| C08 | C11 | C12 | H11 | 120.0° | 120.1° |
| C08 | C11 | C12 | H11A | 120.2° | 120.0° |
| C08 | C11 | H11 | H11A | 120.2° | 120.0° |
| C08 | C11 | C12 | H12 | 4.5° | 60.0° |
| C08 | C11 | C12 | H12A | 115.5° | 180.0° |
| C08 | C11 | C12 | H12B | 124.5° | 60.0° |
| C12 | C11 | H11 | H11A | 120.3° | 120.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 124.5° | 60.1° |
| H11 | C11 | C12 | H12A | 4.5° | 59.9° |
| H11 | C11 | C12 | H12B | 115.5° | 179.9° |
| H11A | C11 | C12 | H12 | 115.8° | 179.9° |
| H11A | C11 | C12 | H12A | 124.3° | 60.0° |
| H11A | C11 | C12 | H12B | 4.2° | 60.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
