DBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.43Å | 1.38Å | |
| C1 | N3 | sing | 1.38Å | 1.40Å | |
| C1 | C4 | doub | 1.36Å | 1.38Å | |
| C2 | C5 | doub | 1.35Å | 1.38Å | |
| C2 | C6 | sing | 1.51Å | 1.40Å | |
| N3 | C7 | sing | 1.46Å | 1.41Å | |
| N3 | C8 | sing | 1.38Å | 1.40Å | |
| C4 | C9 | sing | 1.47Å | 1.37Å | |
| C5 | C10 | sing | 1.51Å | 1.40Å | |
| C5 | C11 | sing | 1.42Å | 1.40Å | |
| C6 | C12 | sing | 1.51Å | 1.39Å | |
| C7 | C13 | sing | 1.50Å | 1.41Å | |
| C8 | C11 | doub | 1.34Å | 1.40Å | |
| C9 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.51Å | 1.41Å | |
| C12 | C15 | doub | 1.32Å | 1.38Å | |
| C12 | O16 | sing | 1.36Å | 1.37Å | |
| C13 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | O19 | sing | 1.36Å | 1.37Å | |
| O16 | C20 | sing | 1.44Å | 1.43Å | |
| C17 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | O22 | sing | 1.36Å | 1.36Å | |
| C18 | C21 | sing | 1.39Å | 1.53Å | Aromatic |
| O19 | C20 | sing | 1.44Å | 1.44Å | |
| C21 | O23 | sing | 1.36Å | 1.36Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 121.6° | 120.4° |
| C2 | C1 | C4 | 116.8° | 117.8° |
| C1 | C2 | C5 | 119.9° | 119.4° |
| C1 | C2 | C6 | 119.1° | 117.4° |
| N3 | C1 | C4 | 121.5° | 121.8° |
| C1 | N3 | C7 | 118.3° | 123.5° |
| C1 | N3 | C8 | 119.0° | 118.8° |
| C1 | C4 | C9 | 120.4° | 119.8° |
| C1 | C4 | H4 | 119.8° | 120.1° |
| C5 | C2 | C6 | 121.0° | 123.2° |
| C2 | C5 | C10 | 116.9° | 123.2° |
| C2 | C5 | C11 | 119.6° | 119.1° |
| C2 | C6 | C12 | 122.1° | 110.5° |
| C2 | C6 | H6 | 105.4° | 109.3° |
| C2 | C6 | H6A | 105.4° | 109.3° |
| C7 | N3 | C8 | 122.6° | 117.7° |
| N3 | C7 | C13 | 119.7° | 114.0° |
| N3 | C7 | H7 | 106.2° | 108.6° |
| N3 | C7 | H7A | 106.2° | 108.6° |
| N3 | C8 | C11 | 119.0° | 121.2° |
| N3 | C8 | H8 | 120.5° | 119.4° |
| C4 | C9 | C13 | 119.9° | 119.5° |
| C4 | C9 | C14 | 117.6° | 120.1° |
| C9 | C4 | H4 | 119.8° | 120.1° |
| C10 | C5 | C11 | 123.5° | 117.7° |
| C5 | C10 | C15 | 122.2° | 110.5° |
| C5 | C10 | H10 | 105.4° | 109.3° |
| C5 | C10 | H10A | 105.4° | 109.2° |
| C5 | C11 | C8 | 120.9° | 121.1° |
| C5 | C11 | H11 | 119.6° | 119.4° |
| C6 | C12 | C15 | 117.7° | 123.8° |
| C6 | C12 | O16 | 132.4° | 126.3° |
| C12 | C6 | H6 | 105.5° | 109.3° |
| C12 | C6 | H6A | 105.5° | 109.3° |
| C7 | C13 | C9 | 120.2° | 121.4° |
| C7 | C13 | C17 | 122.7° | 119.5° |
| C13 | C7 | H7 | 106.2° | 108.6° |
| C13 | C7 | H7A | 106.2° | 108.6° |
| C11 | C8 | H8 | 120.5° | 119.4° |
| C8 | C11 | H11 | 119.6° | 119.5° |
| C13 | C9 | C14 | 122.5° | 120.3° |
| C9 | C13 | C17 | 117.1° | 119.1° |
| C9 | C14 | C18 | 123.6° | 119.9° |
| C9 | C14 | H14 | 118.2° | 120.0° |
| C10 | C15 | C12 | 120.0° | 123.8° |
| C10 | C15 | O19 | 133.2° | 126.3° |
| C15 | C10 | H10 | 105.4° | 109.3° |
| C15 | C10 | H10A | 105.4° | 109.2° |
| C15 | C12 | O16 | 109.9° | 110.0° |
| C12 | C15 | O19 | 106.8° | 109.9° |
| C12 | O16 | C20 | 104.0° | 105.1° |
| C13 | C17 | C21 | 118.7° | 120.3° |
| C13 | C17 | O22 | 122.2° | 119.8° |
| C14 | C18 | C21 | 108.2° | 119.9° |
| C18 | C14 | H14 | 118.2° | 120.1° |
| C14 | C18 | H18 | 125.9° | 120.1° |
| C15 | O19 | C20 | 105.6° | 105.1° |
| O16 | C20 | O19 | 102.9° | 102.7° |
| O16 | C20 | H20 | 111.7° | 110.8° |
| O16 | C20 | H20A | 111.7° | 110.8° |
| C21 | C17 | O22 | 119.2° | 119.8° |
| C17 | C21 | C18 | 124.5° | 120.4° |
| C17 | C21 | O23 | 118.2° | 119.8° |
| C17 | O22 | HO22 | 109.5° | 114.0° |
| C18 | C21 | O23 | 117.3° | 119.8° |
| C21 | C18 | H18 | 125.9° | 120.0° |
| O19 | C20 | H20 | 111.7° | 110.8° |
| O19 | C20 | H20A | 111.7° | 110.7° |
| C21 | O23 | HO23 | 109.5° | 114.0° |
| H6 | C6 | H6A | 113.1° | 109.1° |
| H7 | C7 | H7A | 112.5° | 108.4° |
| H10 | C10 | H10A | 113.2° | 109.3° |
| H20 | C20 | H20A | 107.1° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 179.7° | 179.7° |
| C1 | C2 | C5 | C6 | 179.8° | 179.9° |
| C2 | C1 | N3 | C7 | 179.8° | 179.3° |
| C2 | C1 | N3 | C8 | 0.2° | 0.6° |
| C2 | C1 | C4 | C9 | 179.9° | 179.8° |
| C1 | C2 | C5 | C10 | 179.6° | 179.9° |
| C1 | C2 | C5 | C11 | 0.3° | 0.1° |
| C1 | C2 | C6 | C12 | 180.0° | 162.6° |
| C2 | C1 | C4 | H4 | 0.1° | 0.2° |
| C1 | C2 | C6 | H6 | 59.9° | 42.2° |
| C1 | C2 | C6 | H6A | 60.0° | 77.1° |
| N3 | C1 | C2 | C5 | 0.4° | 0.5° |
| N3 | C1 | C2 | C6 | 179.4° | 179.5° |
| C1 | N3 | C7 | C8 | 179.6° | 179.9° |
| N3 | C1 | C4 | C9 | 0.2° | 0.5° |
| C1 | N3 | C7 | C13 | 0.1° | 0.6° |
| C1 | N3 | C8 | C11 | 0.1° | 0.3° |
| N3 | C1 | C4 | H4 | 179.8° | 179.5° |
| C1 | N3 | C7 | H7 | 119.9° | 121.8° |
| C1 | N3 | C8 | H8 | 179.9° | 179.7° |
| C1 | N3 | C7 | H7A | 120.1° | 120.5° |
| C4 | C1 | C2 | C5 | 179.4° | 179.2° |
| C4 | C1 | C2 | C6 | 0.8° | 0.8° |
| C4 | C1 | N3 | C7 | 0.1° | 1.0° |
| C4 | C1 | N3 | C8 | 179.6° | 179.1° |
| C1 | C4 | C9 | H4 | 180.0° | 180.0° |
| C1 | C4 | C9 | C13 | 0.1° | 0.2° |
| C1 | C4 | C9 | C14 | 179.6° | 179.9° |
| C2 | C5 | C10 | C11 | 179.3° | 179.8° |
| C5 | C2 | C6 | C12 | 0.3° | 17.5° |
| C2 | C5 | C11 | C8 | 0.0° | 0.2° |
| C2 | C5 | C10 | C15 | 0.6° | 17.6° |
| C5 | C2 | C6 | H6 | 120.3° | 137.8° |
| C2 | C5 | C10 | H10 | 119.4° | 102.7° |
| C2 | C5 | C11 | H11 | 180.0° | 179.7° |
| C2 | C5 | C10 | H10A | 120.6° | 137.8° |
| C5 | C2 | C6 | H6A | 119.7° | 102.8° |
| C6 | C2 | C5 | C10 | 0.1° | 0.1° |
| C6 | C2 | C5 | C11 | 179.5° | 179.9° |
| C2 | C6 | C12 | H6 | 120.0° | 120.3° |
| C2 | C6 | C12 | H6A | 120.0° | 120.3° |
| C2 | C6 | C12 | C15 | 0.3° | 17.7° |
| C2 | C6 | C12 | O16 | 179.3° | 162.4° |
| C2 | C6 | H6 | H6A | 114.7° | 119.4° |
| N3 | C7 | C13 | H7 | 120.0° | 121.2° |
| N3 | C7 | C13 | H7A | 120.0° | 121.2° |
| C7 | N3 | C8 | C11 | 179.5° | 179.6° |
| N3 | C7 | C13 | C9 | 0.1° | 0.1° |
| N3 | C7 | C13 | C17 | 179.9° | 179.8° |
| N3 | C7 | H7 | H7A | 115.8° | 117.8° |
| C7 | N3 | C8 | H8 | 0.5° | 0.4° |
| N3 | C8 | C11 | C5 | 0.2° | 0.1° |
| C8 | N3 | C7 | C13 | 179.7° | 179.4° |
| N3 | C8 | C11 | H8 | 180.0° | 180.0° |
| C8 | N3 | C7 | H7 | 59.7° | 58.2° |
| N3 | C8 | C11 | H11 | 179.8° | 179.8° |
| C8 | N3 | C7 | H7A | 60.3° | 59.4° |
| C4 | C9 | C13 | C7 | 0.0° | 0.5° |
| C4 | C9 | C13 | C14 | 179.7° | 179.8° |
| C4 | C9 | C13 | C17 | 180.0° | 179.8° |
| C4 | C9 | C14 | C18 | 158.9° | 179.9° |
| C4 | C9 | C14 | H14 | 21.1° | 0.1° |
| C10 | C5 | C11 | C8 | 179.3° | 179.6° |
| C5 | C10 | C15 | H10 | 120.0° | 120.3° |
| C5 | C10 | C15 | H10A | 120.0° | 120.2° |
| C5 | C10 | C15 | C12 | 0.6° | 17.7° |
| C5 | C10 | C15 | O19 | 179.5° | 162.5° |
| C5 | C10 | H10 | H10A | 114.7° | 119.5° |
| C10 | C5 | C11 | H11 | 0.7° | 0.5° |
| C5 | C11 | C8 | H11 | 180.0° | 179.9° |
| C11 | C5 | C10 | C15 | 179.9° | 162.6° |
| C5 | C11 | C8 | H8 | 179.8° | 179.9° |
| C11 | C5 | C10 | H10 | 59.9° | 77.1° |
| C11 | C5 | C10 | H10A | 60.1° | 42.4° |
| C6 | C12 | C15 | C10 | 0.2° | 0.0° |
| C6 | C12 | C15 | O16 | 179.7° | 179.9° |
| C6 | C12 | C15 | O19 | 179.9° | 179.9° |
| C6 | C12 | O16 | C20 | 159.9° | 163.3° |
| C12 | C6 | H6 | H6A | 114.8° | 119.5° |
| C7 | C13 | C9 | C17 | 180.0° | 179.7° |
| C7 | C13 | C9 | C14 | 179.7° | 179.6° |
| C7 | C13 | C17 | C21 | 170.6° | 179.9° |
| C7 | C13 | C17 | O22 | 10.5° | 0.1° |
| C13 | C7 | H7 | H7A | 115.8° | 117.8° |
| C13 | C9 | C14 | C18 | 20.9° | 0.0° |
| C9 | C13 | C17 | C21 | 9.4° | 0.2° |
| C9 | C13 | C17 | O22 | 169.5° | 179.8° |
| C13 | C9 | C4 | H4 | 179.9° | 179.8° |
| C9 | C13 | C7 | H7 | 119.9° | 121.1° |
| C13 | C9 | C14 | H14 | 159.2° | 180.0° |
| C9 | C13 | C7 | H7A | 120.1° | 121.3° |
| C14 | C9 | C13 | C17 | 0.3° | 0.1° |
| C9 | C14 | C18 | H14 | 180.0° | 180.0° |
| C9 | C14 | C18 | C21 | 27.1° | 0.4° |
| C14 | C9 | C4 | H4 | 0.4° | 0.1° |
| C9 | C14 | C18 | H18 | 153.0° | 180.0° |
| C10 | C15 | C12 | O19 | 179.9° | 179.9° |
| C10 | C15 | C12 | O16 | 179.8° | 179.9° |
| C10 | C15 | O19 | C20 | 160.0° | 163.3° |
| C15 | C10 | H10 | H10A | 114.7° | 119.5° |
| C15 | C12 | O16 | C20 | 19.8° | 16.6° |
| C12 | C15 | O19 | C20 | 20.1° | 16.6° |
| C15 | C12 | C6 | H6 | 120.3° | 138.0° |
| C12 | C15 | C10 | H10 | 119.4° | 102.6° |
| C12 | C15 | C10 | H10A | 120.6° | 137.9° |
| C15 | C12 | C6 | H6A | 119.7° | 102.6° |
| O16 | C12 | C15 | O19 | 0.2° | 0.0° |
| C12 | O16 | C20 | O19 | 30.9° | 25.5° |
| O16 | C12 | C6 | H6 | 59.3° | 42.1° |
| C12 | O16 | C20 | H20 | 89.1° | 143.9° |
| C12 | O16 | C20 | H20A | 150.9° | 92.8° |
| O16 | C12 | C6 | H6A | 60.7° | 77.3° |
| C13 | C17 | C21 | O22 | 178.9° | 180.0° |
| C13 | C17 | C21 | C18 | 0.1° | 0.6° |
| C13 | C17 | C21 | O23 | 179.3° | 180.0° |
| C17 | C13 | C7 | H7 | 60.1° | 58.6° |
| C13 | C17 | O22 | HO22 | 180.0° | 90.0° |
| C17 | C13 | C7 | H7A | 59.9° | 59.0° |
| C14 | C18 | C21 | C17 | 17.3° | 0.7° |
| C14 | C18 | C21 | H18 | 180.0° | 179.6° |
| C14 | C18 | C21 | O23 | 161.9° | 179.9° |
| C15 | O19 | C20 | O16 | 31.7° | 25.5° |
| O19 | C15 | C10 | H10 | 60.5° | 77.3° |
| C15 | O19 | C20 | H20 | 88.3° | 143.8° |
| C15 | O19 | C20 | H20A | 151.7° | 92.8° |
| O19 | C15 | C10 | H10A | 59.5° | 42.3° |
| O16 | C20 | O19 | H20 | 120.0° | 118.3° |
| O16 | C20 | O19 | H20A | 120.0° | 118.3° |
| O16 | C20 | H20 | H20A | 122.6° | 123.4° |
| C17 | C21 | C18 | O23 | 179.2° | 179.4° |
| C17 | C21 | C18 | H18 | 162.7° | 179.7° |
| C21 | C17 | O22 | HO22 | 1.1° | 90.0° |
| C17 | C21 | O23 | HO23 | 180.0° | 90.0° |
| O22 | C17 | C21 | C18 | 178.8° | 179.4° |
| O22 | C17 | C21 | O23 | 0.4° | 0.0° |
| C21 | C18 | C14 | H14 | 153.0° | 179.6° |
| C18 | C21 | O23 | HO23 | 0.7° | 90.6° |
| O19 | C20 | H20 | H20A | 122.7° | 123.4° |
| O23 | C21 | C18 | H18 | 18.0° | 0.2° |
| H8 | C8 | C11 | H11 | 0.2° | 0.2° |
| H14 | C14 | C18 | H18 | 27.0° | 0.0° |
