D1W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| O13 | C12 | sing | 1.36Å | 1.38Å | |
| O13 | C14 | sing | 1.43Å | 1.45Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.54Å | 1.56Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | O16 | sing | 1.36Å | 1.37Å | |
| C7 | C3 | sing | 1.48Å | 1.49Å | |
| O16 | C15 | sing | 1.43Å | 1.46Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N19 | sing | 1.40Å | 1.37Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | O17 | sing | 1.36Å | 1.37Å | |
| C26 | C23 | sing | 1.51Å | 1.51Å | |
| C26 | N27 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N19 | sing | 1.40Å | 1.39Å | |
| C20 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| N27 | C29 | sing | 1.47Å | 1.48Å | |
| N27 | C28 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| N19 | H13 | sing | 0.97Å | 1.00Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C12 | 119.3° | 120.4° |
| C10 | C9 | C8 | 120.1° | 120.3° |
| C10 | C9 | H4 | 120.0° | 119.8° |
| C9 | C10 | H5 | 120.3° | 119.8° |
| C10 | C12 | O13 | 116.9° | 119.4° |
| C10 | C12 | C11 | 120.7° | 119.9° |
| C12 | C10 | H5 | 120.4° | 119.8° |
| C12 | O13 | C14 | 117.9° | 116.7° |
| O13 | C12 | C11 | 122.2° | 120.8° |
| O13 | C14 | C15 | 115.1° | 108.2° |
| O13 | C14 | H6 | 108.0° | 109.7° |
| O13 | C14 | H7 | 108.1° | 109.7° |
| C9 | C8 | C7 | 121.7° | 120.0° |
| C9 | C8 | H3 | 119.1° | 120.0° |
| C8 | C9 | H4 | 119.9° | 119.9° |
| C12 | C11 | C7 | 120.6° | 119.7° |
| C12 | C11 | O16 | 123.1° | 120.8° |
| C14 | C15 | O16 | 112.2° | 107.9° |
| C15 | C14 | H6 | 108.1° | 109.7° |
| C15 | C14 | H7 | 108.1° | 109.7° |
| C14 | C15 | H8 | 108.8° | 109.7° |
| C14 | C15 | H9 | 108.8° | 109.7° |
| C8 | C7 | C11 | 117.6° | 119.8° |
| C8 | C7 | C3 | 121.6° | 120.1° |
| C7 | C8 | H3 | 119.2° | 120.0° |
| C7 | C11 | O16 | 116.0° | 119.4° |
| C11 | C7 | C3 | 120.8° | 120.1° |
| C11 | O16 | C15 | 113.5° | 116.6° |
| C7 | C3 | C4 | 121.9° | 119.6° |
| C7 | C3 | N2 | 116.2° | 119.7° |
| O16 | C15 | H8 | 108.8° | 110.1° |
| O16 | C15 | H9 | 108.8° | 109.6° |
| C3 | C4 | C5 | 119.5° | 119.3° |
| C4 | C3 | N2 | 121.8° | 120.7° |
| C3 | C4 | H1 | 120.3° | 120.4° |
| C4 | C5 | C6 | 119.4° | 118.5° |
| C5 | C4 | H1 | 120.3° | 120.3° |
| C4 | C5 | H2 | 120.3° | 120.8° |
| C3 | N2 | C1 | 118.1° | 121.7° |
| C5 | C6 | C1 | 116.9° | 119.2° |
| C5 | C6 | N19 | 124.7° | 120.4° |
| C6 | C5 | H2 | 120.3° | 120.7° |
| N2 | C1 | C6 | 124.2° | 120.7° |
| N2 | C1 | O17 | 122.0° | 119.7° |
| C1 | C6 | N19 | 118.4° | 120.4° |
| C6 | C1 | O17 | 113.5° | 119.6° |
| C6 | N19 | C20 | 126.6° | 120.0° |
| C6 | N19 | H13 | 116.7° | 120.0° |
| C21 | C22 | C23 | 120.9° | 120.1° |
| C22 | C21 | C20 | 120.0° | 119.9° |
| C22 | C21 | H14 | 120.0° | 120.1° |
| C21 | C22 | H15 | 119.5° | 120.0° |
| C22 | C23 | C26 | 121.2° | 120.0° |
| C22 | C23 | C24 | 118.3° | 120.1° |
| C23 | C22 | H15 | 119.5° | 119.9° |
| C1 | O17 | C18 | 118.4° | 117.0° |
| C23 | C26 | N27 | 116.8° | 109.4° |
| C26 | C23 | C24 | 120.1° | 119.9° |
| C23 | C26 | H18 | 107.6° | 109.5° |
| C23 | C26 | H19 | 107.6° | 109.4° |
| C26 | N27 | C29 | 110.8° | 111.0° |
| C26 | N27 | C28 | 112.6° | 111.0° |
| N27 | C26 | H18 | 107.6° | 109.4° |
| N27 | C26 | H19 | 107.6° | 109.5° |
| C21 | C20 | N19 | 124.5° | 120.0° |
| C21 | C20 | C25 | 119.2° | 119.9° |
| C20 | C21 | H14 | 120.0° | 120.1° |
| C23 | C24 | C25 | 121.1° | 120.1° |
| C23 | C24 | H16 | 119.4° | 119.9° |
| N19 | C20 | C25 | 116.3° | 120.1° |
| C20 | N19 | H13 | 116.7° | 119.9° |
| C20 | C25 | C24 | 120.2° | 119.9° |
| C20 | C25 | H17 | 119.9° | 120.1° |
| C29 | N27 | C28 | 110.5° | 111.0° |
| N27 | C29 | H24 | 109.5° | 109.5° |
| N27 | C29 | H25 | 109.4° | 109.4° |
| N27 | C29 | H26 | 109.5° | 109.5° |
| N27 | C28 | H21 | 109.5° | 109.5° |
| N27 | C28 | H22 | 109.5° | 109.5° |
| N27 | C28 | H23 | 109.5° | 109.5° |
| C25 | C24 | H16 | 119.5° | 120.0° |
| C24 | C25 | H17 | 119.9° | 120.0° |
| O17 | C18 | H10 | 109.5° | 109.4° |
| O17 | C18 | H11 | 109.5° | 109.5° |
| O17 | C18 | H12 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.8° |
| H8 | C15 | H9 | 109.5° | 109.8° |
| H10 | C18 | H11 | 109.4° | 109.5° |
| H10 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.4° | 109.5° |
| H18 | C26 | H19 | 109.5° | 109.5° |
| H21 | C28 | H22 | 109.5° | 109.5° |
| H21 | C28 | H23 | 109.5° | 109.5° |
| H22 | C28 | H23 | 109.5° | 109.5° |
| H24 | C29 | H25 | 109.5° | 109.4° |
| H24 | C29 | H26 | 109.4° | 109.5° |
| H25 | C29 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C12 | H5 | 180.0° | 179.9° |
| C9 | C10 | C12 | O13 | 174.5° | 179.6° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | C12 | C11 | 0.6° | 0.6° |
| C10 | C9 | C8 | C7 | 0.9° | 0.1° |
| C10 | C9 | C8 | H3 | 179.1° | 179.9° |
| C10 | C12 | O13 | C11 | 175.1° | 179.9° |
| C10 | C12 | O13 | C14 | 177.8° | 162.8° |
| C12 | C10 | C9 | C8 | 1.5° | 0.1° |
| C10 | C12 | C11 | C7 | 0.8° | 0.8° |
| C10 | C12 | C11 | O16 | 172.9° | 179.4° |
| C12 | C10 | C9 | H4 | 178.5° | 179.9° |
| C12 | O13 | C14 | C15 | 17.3° | 46.2° |
| O13 | C12 | C11 | C7 | 175.7° | 179.3° |
| O13 | C12 | C11 | O16 | 1.9° | 0.5° |
| O13 | C12 | C10 | H5 | 5.5° | 0.3° |
| C12 | O13 | C14 | H6 | 138.1° | 165.8° |
| C12 | O13 | C14 | H7 | 103.5° | 73.5° |
| C14 | O13 | C12 | C11 | 2.7° | 17.0° |
| O13 | C14 | C15 | H6 | 120.8° | 119.7° |
| O13 | C14 | C15 | H7 | 120.8° | 119.7° |
| O13 | C14 | C15 | O16 | 41.1° | 60.0° |
| O13 | C14 | H6 | H7 | 117.4° | 120.6° |
| O13 | C14 | C15 | H8 | 79.3° | 60.0° |
| O13 | C14 | C15 | H9 | 161.5° | 179.4° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C11 | 0.5° | 0.2° |
| C9 | C8 | C7 | C3 | 179.1° | 179.9° |
| C8 | C9 | C10 | H5 | 178.5° | 180.0° |
| C12 | C11 | C7 | C8 | 1.4° | 0.7° |
| C12 | C11 | C7 | O16 | 174.2° | 179.8° |
| C12 | C11 | C7 | C3 | 180.0° | 179.6° |
| C12 | C11 | O16 | C15 | 27.3° | 17.8° |
| C11 | C12 | C10 | H5 | 179.3° | 179.5° |
| C14 | C15 | O16 | C11 | 45.0° | 46.8° |
| C14 | C15 | O16 | H8 | 120.4° | 119.8° |
| C14 | C15 | O16 | H9 | 120.4° | 119.4° |
| C15 | C14 | H6 | H7 | 117.5° | 120.6° |
| C14 | C15 | H8 | H9 | 118.8° | 120.6° |
| C8 | C7 | C11 | C3 | 178.6° | 179.7° |
| C8 | C7 | C11 | O16 | 172.8° | 179.6° |
| C8 | C7 | C3 | C4 | 61.1° | 0.0° |
| C8 | C7 | C3 | N2 | 121.5° | 180.0° |
| C7 | C8 | C9 | H4 | 179.1° | 179.9° |
| C7 | C11 | O16 | C15 | 158.7° | 161.9° |
| C11 | C7 | C3 | C4 | 117.4° | 179.7° |
| C11 | C7 | C3 | N2 | 59.9° | 0.3° |
| C11 | C7 | C8 | H3 | 179.5° | 179.8° |
| O16 | C11 | C7 | C3 | 5.8° | 0.1° |
| C11 | O16 | C15 | H8 | 75.5° | 72.9° |
| C11 | O16 | C15 | H9 | 165.3° | 166.2° |
| C7 | C3 | C4 | N2 | 177.2° | 180.0° |
| C7 | C3 | C4 | C5 | 177.2° | 180.0° |
| C7 | C3 | N2 | C1 | 177.5° | 180.0° |
| C7 | C3 | C4 | H1 | 2.8° | 0.0° |
| C3 | C7 | C8 | H3 | 0.9° | 0.1° |
| O16 | C15 | C14 | H6 | 161.9° | 179.7° |
| O16 | C15 | C14 | H7 | 79.7° | 59.7° |
| O16 | C15 | H8 | H9 | 118.7° | 120.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.1° | 0.4° |
| C4 | C3 | N2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H2 | 178.9° | 180.0° |
| C5 | C4 | C3 | N2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 2.1° | 0.7° |
| C4 | C5 | C6 | N19 | 179.0° | 180.0° |
| C3 | N2 | C1 | C6 | 0.9° | 0.3° |
| C3 | N2 | C1 | O17 | 173.3° | 180.0° |
| N2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C1 | N2 | 2.1° | 0.7° |
| C5 | C6 | C1 | N19 | 177.1° | 179.4° |
| C5 | C6 | C1 | O17 | 172.6° | 179.7° |
| C5 | C6 | N19 | C20 | 11.8° | 7.5° |
| C6 | C5 | C4 | H1 | 178.9° | 179.7° |
| C5 | C6 | N19 | H13 | 168.2° | 172.5° |
| N2 | C1 | C6 | O17 | 174.7° | 179.6° |
| N2 | C1 | C6 | N19 | 179.2° | 180.0° |
| N2 | C1 | O17 | C18 | 34.4° | 0.1° |
| C1 | C6 | N19 | C20 | 165.1° | 173.1° |
| C6 | C1 | O17 | C18 | 150.8° | 179.7° |
| C1 | C6 | C5 | H2 | 177.9° | 179.7° |
| C1 | C6 | N19 | H13 | 15.0° | 6.9° |
| N19 | C6 | C1 | O17 | 4.5° | 0.3° |
| C6 | N19 | C20 | C21 | 52.8° | 41.9° |
| C6 | N19 | C20 | H13 | 180.0° | 180.0° |
| C6 | N19 | C20 | C25 | 126.1° | 138.4° |
| N19 | C6 | C5 | H2 | 1.0° | 0.3° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C21 | C22 | C23 | C26 | 169.0° | 180.0° |
| C22 | C21 | C20 | H14 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 4.4° | 0.1° |
| C22 | C21 | C20 | N19 | 175.7° | 180.0° |
| C22 | C21 | C20 | C25 | 3.2° | 0.3° |
| C22 | C23 | C26 | C24 | 173.4° | 179.9° |
| C22 | C23 | C26 | N27 | 78.9° | 90.0° |
| C23 | C22 | C21 | C20 | 1.0° | 0.0° |
| C22 | C23 | C24 | C25 | 3.9° | 0.4° |
| C23 | C22 | C21 | H14 | 179.1° | 180.0° |
| C22 | C23 | C24 | H16 | 176.1° | 180.0° |
| C22 | C23 | C26 | H18 | 160.1° | 150.0° |
| C22 | C23 | C26 | H19 | 42.2° | 29.9° |
| C1 | O17 | C18 | H10 | 180.0° | 60.0° |
| C1 | O17 | C18 | H11 | 60.0° | 59.9° |
| C1 | O17 | C18 | H12 | 60.0° | 179.9° |
| C23 | C26 | N27 | H18 | 121.1° | 120.0° |
| C23 | C26 | N27 | H19 | 121.1° | 120.0° |
| C23 | C26 | N27 | C29 | 137.8° | 66.1° |
| C23 | C26 | N27 | C28 | 13.5° | 170.0° |
| C26 | C23 | C24 | C25 | 169.7° | 179.7° |
| C26 | C23 | C22 | H15 | 10.9° | 0.1° |
| C26 | C23 | C24 | H16 | 10.3° | 0.1° |
| C23 | C26 | H18 | H19 | 116.7° | 120.0° |
| N27 | C26 | C23 | C24 | 107.8° | 90.1° |
| C26 | N27 | C29 | C28 | 125.5° | 123.9° |
| N27 | C26 | H18 | H19 | 116.6° | 120.1° |
| C26 | N27 | C28 | H21 | 180.0° | 60.0° |
| C26 | N27 | C28 | H22 | 60.0° | 180.0° |
| C26 | N27 | C28 | H23 | 60.0° | 60.0° |
| C26 | N27 | C29 | H24 | 180.0° | 60.1° |
| C26 | N27 | C29 | H25 | 60.0° | 180.0° |
| C26 | N27 | C29 | H26 | 60.0° | 60.0° |
| C21 | C20 | N19 | C25 | 178.9° | 179.7° |
| C21 | C20 | C25 | C24 | 3.7° | 0.6° |
| C21 | C20 | N19 | H13 | 127.2° | 138.1° |
| C20 | C21 | C22 | H15 | 179.1° | 180.0° |
| C21 | C20 | C25 | H17 | 176.3° | 179.7° |
| C23 | C24 | C25 | C20 | 0.2° | 0.7° |
| C23 | C24 | C25 | H16 | 180.0° | 179.6° |
| C24 | C23 | C22 | H15 | 175.6° | 180.0° |
| C23 | C24 | C25 | H17 | 179.8° | 179.7° |
| C24 | C23 | C26 | H18 | 13.3° | 29.9° |
| C24 | C23 | C26 | H19 | 131.2° | 150.0° |
| N19 | C20 | C25 | C24 | 175.2° | 179.6° |
| N19 | C20 | C21 | H14 | 4.3° | 0.0° |
| N19 | C20 | C25 | H17 | 4.8° | 0.0° |
| C20 | C25 | C24 | H17 | 180.0° | 179.6° |
| C25 | C20 | N19 | H13 | 54.0° | 41.6° |
| C25 | C20 | C21 | H14 | 176.8° | 179.7° |
| C20 | C25 | C24 | H16 | 179.8° | 179.7° |
| C29 | N27 | C26 | H18 | 16.8° | 174.0° |
| C29 | N27 | C26 | H19 | 101.1° | 53.9° |
| C29 | N27 | C28 | H21 | 55.6° | 63.9° |
| C29 | N27 | C28 | H22 | 175.5° | 56.1° |
| C29 | N27 | C28 | H23 | 64.5° | 176.1° |
| N27 | C29 | H24 | H25 | 120.0° | 119.9° |
| N27 | C29 | H24 | H26 | 120.0° | 120.1° |
| N27 | C29 | H25 | H26 | 120.0° | 120.0° |
| C28 | N27 | C26 | H18 | 107.6° | 50.0° |
| C28 | N27 | C26 | H19 | 134.6° | 70.0° |
| N27 | C28 | H21 | H22 | 120.0° | 120.0° |
| N27 | C28 | H21 | H23 | 120.0° | 120.0° |
| N27 | C28 | H22 | H23 | 120.0° | 120.0° |
| C28 | N27 | C29 | H24 | 54.6° | 176.0° |
| C28 | N27 | C29 | H25 | 65.5° | 56.1° |
| C28 | N27 | C29 | H26 | 174.5° | 63.9° |
| O17 | C18 | H10 | H11 | 120.0° | 120.0° |
| O17 | C18 | H10 | H12 | 120.0° | 120.0° |
| O17 | C18 | H11 | H12 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 1.1° | 0.0° |
| H3 | C8 | C9 | H4 | 0.9° | 0.1° |
| H4 | C9 | C10 | H5 | 1.5° | 0.0° |
| H6 | C14 | C15 | H8 | 41.5° | 59.7° |
| H6 | C14 | C15 | H9 | 77.7° | 61.0° |
| H7 | C14 | C15 | H8 | 159.9° | 179.7° |
| H7 | C14 | C15 | H9 | 40.7° | 59.7° |
| H10 | C18 | H11 | H12 | 120.0° | 120.1° |
| H14 | C21 | C22 | H15 | 0.9° | 0.1° |
| H16 | C24 | C25 | H17 | 0.2° | 0.0° |
| H21 | C28 | H22 | H23 | 120.0° | 120.0° |
| H24 | C29 | H25 | H26 | 120.0° | 120.0° |
