ITW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.35Å | 1.27Å | |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| C04 | C02 | sing | 1.47Å | 1.54Å | |
| C02 | O03 | doub | 1.21Å | 1.28Å | |
| C05 | C04 | doub | 1.33Å | 1.37Å | |
| C06 | C04 | sing | 1.51Å | 1.50Å | |
| H05A | C05 | sing | 1.08Å | 1.08Å | |
| H05 | C05 | sing | 1.08Å | 1.08Å | |
| C07 | C06 | sing | 1.51Å | 1.49Å | |
| H06A | C06 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C08 | C07 | doub | 1.34Å | 1.43Å | Aromatic |
| C07 | C15 | sing | 1.47Å | 1.49Å | Aromatic |
| H08 | C08 | sing | 1.08Å | 1.08Å | |
| N09 | C08 | sing | 1.37Å | 1.45Å | Aromatic |
| HN09 | N09 | sing | 0.97Å | 1.00Å | |
| N09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| H11 | C11 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | C13 | sing | 1.37Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | O01 | HO01 | 109.5° | 117.0° |
| O01 | C02 | C04 | 120.4° | 120.0° |
| O01 | C02 | O03 | 120.8° | 120.0° |
| C04 | C02 | O03 | 118.7° | 120.1° |
| C02 | C04 | C05 | 117.1° | 119.9° |
| C02 | C04 | C06 | 125.6° | 120.0° |
| C05 | C04 | C06 | 117.3° | 120.0° |
| C04 | C05 | H05A | 120.0° | 120.0° |
| C04 | C05 | H05 | 120.0° | 120.0° |
| C04 | C06 | C07 | 120.1° | 109.5° |
| C04 | C06 | H06A | 106.7° | 109.4° |
| C04 | C06 | H06 | 106.7° | 109.5° |
| H05A | C05 | H05 | 120.0° | 120.0° |
| C07 | C06 | H06A | 106.8° | 109.5° |
| C07 | C06 | H06 | 106.8° | 109.5° |
| C06 | C07 | C08 | 121.1° | 126.5° |
| C06 | C07 | C15 | 133.8° | 126.5° |
| H06A | C06 | H06 | 109.4° | 109.5° |
| C08 | C07 | C15 | 105.1° | 107.0° |
| C07 | C08 | H08 | 125.8° | 125.0° |
| C07 | C08 | N09 | 108.3° | 110.0° |
| C07 | C15 | C10 | 108.8° | 106.0° |
| C07 | C15 | C14 | 132.8° | 134.0° |
| H08 | C08 | N09 | 125.8° | 125.0° |
| C08 | N09 | HN09 | 125.6° | 125.1° |
| C08 | N09 | C10 | 108.9° | 109.8° |
| HN09 | N09 | C10 | 125.5° | 125.1° |
| N09 | C10 | C11 | 127.7° | 133.5° |
| N09 | C10 | C15 | 108.9° | 107.2° |
| C11 | C10 | C15 | 123.4° | 119.4° |
| C10 | C11 | H11 | 121.1° | 120.1° |
| C10 | C11 | C12 | 117.8° | 119.8° |
| C10 | C15 | C14 | 118.4° | 119.9° |
| H11 | C11 | C12 | 121.1° | 120.1° |
| C11 | C12 | H12 | 119.7° | 119.7° |
| C11 | C12 | C13 | 120.5° | 120.7° |
| H12 | C12 | C13 | 119.8° | 119.6° |
| C12 | C13 | C14 | 119.4° | 120.6° |
| C12 | C13 | H13 | 120.3° | 119.8° |
| C14 | C13 | H13 | 120.3° | 119.7° |
| C13 | C14 | C15 | 120.5° | 119.7° |
| C13 | C14 | H14 | 119.8° | 120.2° |
| C15 | C14 | H14 | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C04 | O03 | 179.5° | 180.0° |
| O01 | C02 | C04 | C05 | 163.6° | 180.0° |
| O01 | C02 | C04 | C06 | 15.3° | 0.0° |
| HO01 | O01 | C02 | C04 | 179.5° | 180.0° |
| HO01 | O01 | C02 | O03 | 0.0° | 0.0° |
| C02 | C04 | C05 | C06 | 179.1° | 180.0° |
| C02 | C04 | C05 | H05A | 179.1° | 0.1° |
| C02 | C04 | C05 | H05 | 0.9° | 180.0° |
| C02 | C04 | C06 | C07 | 78.1° | 85.0° |
| C02 | C04 | C06 | H06A | 43.4° | 155.0° |
| C02 | C04 | C06 | H06 | 160.4° | 35.0° |
| O03 | C02 | C04 | C05 | 15.9° | 0.0° |
| O03 | C02 | C04 | C06 | 165.1° | 180.0° |
| C04 | C05 | H05A | H05 | 180.0° | 180.0° |
| C05 | C04 | C06 | C07 | 100.9° | 95.0° |
| C05 | C04 | C06 | H06A | 137.6° | 25.0° |
| C05 | C04 | C06 | H06 | 20.6° | 145.0° |
| C06 | C04 | C05 | H05A | 0.0° | 180.0° |
| C06 | C04 | C05 | H05 | 180.0° | 0.0° |
| C04 | C06 | C07 | H06A | 121.5° | 120.0° |
| C04 | C06 | C07 | H06 | 121.5° | 120.0° |
| C04 | C06 | H06A | H06 | 115.2° | 120.0° |
| C04 | C06 | C07 | C08 | 78.3° | 94.7° |
| C04 | C06 | C07 | C15 | 101.4° | 85.0° |
| C07 | C06 | H06A | H06 | 115.2° | 120.0° |
| C06 | C07 | C08 | C15 | 179.8° | 179.7° |
| C06 | C07 | C08 | H08 | 0.0° | 0.1° |
| C06 | C07 | C08 | N09 | 180.0° | 180.0° |
| C06 | C07 | C15 | C10 | 179.9° | 179.8° |
| C06 | C07 | C15 | C14 | 0.2° | 0.8° |
| H06A | C06 | C07 | C08 | 160.2° | 25.3° |
| H06A | C06 | C07 | C15 | 20.2° | 155.0° |
| H06 | C06 | C07 | C08 | 43.2° | 145.3° |
| H06 | C06 | C07 | C15 | 137.2° | 35.0° |
| C07 | C08 | H08 | N09 | 180.0° | 179.9° |
| C07 | C08 | N09 | HN09 | 179.9° | 180.0° |
| C07 | C08 | N09 | C10 | 0.1° | 0.0° |
| C08 | C07 | C15 | C10 | 0.2° | 0.4° |
| C08 | C07 | C15 | C14 | 179.9° | 179.5° |
| C15 | C07 | C08 | H08 | 179.8° | 179.7° |
| C15 | C07 | C08 | N09 | 0.2° | 0.3° |
| C07 | C15 | C10 | N09 | 0.2° | 0.4° |
| C07 | C15 | C10 | C11 | 179.8° | 179.8° |
| C07 | C15 | C10 | C14 | 179.9° | 179.2° |
| C07 | C15 | C14 | C13 | 179.8° | 179.5° |
| C07 | C15 | C14 | H14 | 0.2° | 0.7° |
| H08 | C08 | N09 | HN09 | 0.1° | 0.1° |
| H08 | C08 | N09 | C10 | 179.9° | 179.9° |
| C08 | N09 | HN09 | C10 | 180.0° | 180.0° |
| C08 | N09 | C10 | C11 | 180.0° | 180.0° |
| C08 | N09 | C10 | C15 | 0.0° | 0.3° |
| HN09 | N09 | C10 | C11 | 0.0° | 0.0° |
| HN09 | N09 | C10 | C15 | 180.0° | 179.7° |
| N09 | C10 | C11 | C15 | 180.0° | 179.7° |
| N09 | C10 | C11 | H11 | 0.0° | 0.1° |
| N09 | C10 | C11 | C12 | 180.0° | 180.0° |
| N09 | C10 | C15 | C14 | 180.0° | 179.6° |
| C10 | C11 | H11 | C12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.6° |
| C15 | C10 | C11 | H11 | 180.0° | 179.7° |
| C15 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C15 | C14 | C13 | 0.1° | 0.6° |
| C10 | C15 | C14 | H14 | 180.0° | 179.6° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H11 | C11 | C12 | C13 | 180.0° | 179.9° |
| C11 | C12 | H12 | C13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| H13 | C13 | C14 | C15 | 179.9° | 179.7° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
