DD7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| S | C13 | sing | 1.76Å | 1.77Å | |
| S | C11 | sing | 1.81Å | 1.82Å | |
| C6 | C3 | sing | 1.51Å | 1.50Å | |
| C6 | N | sing | 1.47Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C7 | sing | 1.53Å | 1.58Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.54Å | 1.56Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C7 | sing | 1.47Å | 1.50Å | |
| C7 | C8 | sing | 1.54Å | 1.55Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | O | sing | 1.44Å | 1.41Å | |
| C10 | O1 | sing | 1.44Å | 1.41Å | |
| C8 | O1 | sing | 1.45Å | 1.45Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| O | C9 | sing | 1.44Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C12 | C11 | 110.3° | 109.5° |
| O2 | C12 | C7 | 105.3° | 109.5° |
| O2 | C12 | H11 | 111.5° | 109.6° |
| C12 | O2 | H14 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C2 | C1 | C | 120.2° | 120.0° |
| C1 | C2 | H17 | 119.7° | 120.0° |
| C2 | C1 | H18 | 119.9° | 120.0° |
| C2 | C3 | C6 | 120.7° | 120.0° |
| C2 | C3 | C4 | 118.5° | 120.0° |
| C3 | C2 | H17 | 119.6° | 120.0° |
| C1 | C | C5 | 119.7° | 120.0° |
| C | C1 | H18 | 119.9° | 120.1° |
| C1 | C | H19 | 120.2° | 120.0° |
| C13 | S | C11 | 103.1° | 103.0° |
| S | C13 | C14 | 119.2° | 120.1° |
| S | C13 | C18 | 121.3° | 120.0° |
| S | C11 | C12 | 110.4° | 109.7° |
| S | C11 | C10 | 112.1° | 109.6° |
| S | C11 | H10 | 105.5° | 109.6° |
| C3 | C6 | N | 112.9° | 109.5° |
| C6 | C3 | C4 | 120.8° | 120.0° |
| C3 | C6 | H3 | 108.6° | 109.5° |
| C3 | C6 | H4 | 108.6° | 109.5° |
| C6 | N | C7 | 114.1° | 111.0° |
| N | C6 | H3 | 108.6° | 109.5° |
| N | C6 | H4 | 108.6° | 109.5° |
| C6 | N | H15 | 108.3° | 111.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C | C5 | C4 | 120.2° | 120.0° |
| C | C5 | H2 | 119.9° | 120.0° |
| C5 | C | H19 | 120.1° | 120.0° |
| C11 | C12 | C7 | 110.3° | 109.3° |
| C12 | C11 | C10 | 111.7° | 108.8° |
| C12 | C11 | H10 | 108.6° | 109.6° |
| C11 | C12 | H11 | 109.9° | 109.5° |
| C12 | C7 | N | 109.4° | 109.8° |
| C12 | C7 | C8 | 109.4° | 108.6° |
| C12 | C7 | H5 | 109.0° | 109.6° |
| C7 | C12 | H11 | 109.3° | 109.5° |
| C14 | C13 | C18 | 119.4° | 119.9° |
| C13 | C14 | C15 | 120.1° | 119.9° |
| C13 | C14 | H12 | 120.0° | 120.1° |
| C13 | C18 | C17 | 120.0° | 119.9° |
| C13 | C18 | H20 | 120.0° | 120.1° |
| C11 | C10 | O | 107.2° | 108.2° |
| C11 | C10 | O1 | 108.9° | 107.5° |
| C11 | C10 | H9 | 110.1° | 112.1° |
| C10 | C11 | H10 | 108.3° | 109.6° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | H12 | 120.0° | 120.0° |
| C14 | C15 | H13 | 119.8° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.1° |
| C17 | C18 | H20 | 120.0° | 120.0° |
| C18 | C17 | H21 | 119.8° | 120.0° |
| N | C7 | C8 | 109.5° | 109.6° |
| N | C7 | H5 | 110.2° | 109.6° |
| C7 | N | H15 | 108.3° | 111.0° |
| C7 | C8 | O1 | 108.3° | 107.1° |
| C7 | C8 | C9 | 112.9° | 107.7° |
| C8 | C7 | H5 | 109.4° | 109.6° |
| C7 | C8 | H6 | 110.6° | 112.6° |
| C15 | C16 | C17 | 119.9° | 120.2° |
| C16 | C15 | H13 | 119.9° | 120.0° |
| C15 | C16 | H22 | 120.1° | 119.9° |
| C16 | C17 | H21 | 119.9° | 119.9° |
| C17 | C16 | H22 | 120.1° | 120.0° |
| O | C10 | O1 | 105.6° | 105.9° |
| C10 | O | C9 | 106.3° | 106.9° |
| O | C10 | H9 | 112.4° | 111.4° |
| C10 | O1 | C8 | 102.7° | 102.8° |
| O1 | C10 | H9 | 112.4° | 111.4° |
| O1 | C8 | C9 | 101.6° | 102.6° |
| O1 | C8 | H6 | 112.1° | 112.8° |
| C8 | C9 | O | 105.1° | 105.0° |
| C9 | C8 | H6 | 111.0° | 113.4° |
| C8 | C9 | H7 | 110.5° | 110.3° |
| C8 | C9 | H8 | 110.6° | 110.4° |
| O | C9 | H7 | 110.5° | 110.4° |
| O | C9 | H8 | 110.6° | 110.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C11 | S | 72.3° | 171.7° |
| O2 | C12 | C11 | C7 | 115.9° | 119.9° |
| O2 | C12 | C11 | H11 | 123.4° | 120.1° |
| O2 | C12 | C7 | H11 | 119.9° | 120.1° |
| O2 | C12 | C11 | C10 | 162.3° | 68.4° |
| O2 | C12 | C7 | N | 83.0° | 172.2° |
| O2 | C12 | C7 | C8 | 157.1° | 67.9° |
| O2 | C12 | C7 | H5 | 37.5° | 51.8° |
| O2 | C12 | C11 | H10 | 43.0° | 51.4° |
| C1 | C2 | C3 | H17 | 180.0° | 179.7° |
| C2 | C1 | C | H18 | 180.0° | 179.7° |
| C1 | C2 | C3 | C6 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C | C5 | 0.1° | 0.6° |
| C2 | C1 | C | H19 | 179.9° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.3° |
| C2 | C3 | C6 | C4 | 179.0° | 179.9° |
| C2 | C3 | C6 | N | 91.8° | 90.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.8° |
| C2 | C3 | C6 | H3 | 147.7° | 150.0° |
| C2 | C3 | C6 | H4 | 28.8° | 30.0° |
| C3 | C2 | C1 | H18 | 179.9° | 180.0° |
| C1 | C | C5 | H19 | 180.0° | 179.4° |
| C1 | C | C5 | C4 | 0.1° | 0.6° |
| C1 | C | C5 | H2 | 180.0° | 179.4° |
| C | C1 | C2 | H17 | 179.9° | 180.0° |
| C13 | S | C11 | C12 | 172.1° | 70.6° |
| S | C13 | C14 | C18 | 178.2° | 179.7° |
| C13 | S | C11 | C10 | 46.8° | 170.1° |
| S | C13 | C14 | C15 | 177.5° | 179.7° |
| S | C13 | C18 | C17 | 177.3° | 179.7° |
| C13 | S | C11 | H10 | 70.8° | 49.8° |
| S | C13 | C14 | H12 | 2.5° | 0.3° |
| S | C13 | C18 | H20 | 2.7° | 0.3° |
| S | C11 | C12 | C10 | 125.4° | 119.9° |
| S | C11 | C12 | H10 | 115.2° | 120.4° |
| S | C11 | C12 | C7 | 171.8° | 68.3° |
| C11 | S | C13 | C14 | 135.3° | 174.0° |
| C11 | S | C13 | C18 | 42.9° | 5.7° |
| S | C11 | C10 | H10 | 116.0° | 120.2° |
| S | C11 | C10 | O | 129.2° | 170.0° |
| S | C11 | C10 | O1 | 117.1° | 56.0° |
| S | C11 | C10 | H9 | 6.6° | 66.8° |
| S | C11 | C12 | H11 | 51.1° | 51.6° |
| C3 | C6 | N | H3 | 120.5° | 120.0° |
| C3 | C6 | N | H4 | 120.5° | 120.0° |
| C6 | C3 | C4 | C5 | 178.9° | 180.0° |
| C3 | C6 | N | C7 | 175.6° | 180.0° |
| C6 | C3 | C4 | H1 | 1.1° | 0.3° |
| C3 | C6 | H3 | H4 | 118.4° | 120.0° |
| C3 | C6 | N | H15 | 63.7° | 56.0° |
| C6 | C3 | C2 | H17 | 1.1° | 0.3° |
| N | C6 | C3 | C4 | 89.2° | 90.0° |
| C6 | N | C7 | C12 | 83.3° | 158.4° |
| C6 | N | C7 | H15 | 120.7° | 124.0° |
| C6 | N | C7 | C8 | 156.9° | 82.4° |
| N | C6 | H3 | H4 | 118.4° | 120.0° |
| C6 | N | C7 | H5 | 36.5° | 37.9° |
| C3 | C4 | C5 | C | 0.1° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | H2 | 179.9° | 179.7° |
| C4 | C3 | C6 | H3 | 31.3° | 30.0° |
| C4 | C3 | C6 | H4 | 150.3° | 150.0° |
| C4 | C3 | C2 | H17 | 179.9° | 179.7° |
| C | C5 | C4 | H2 | 180.0° | 180.0° |
| C | C5 | C4 | H1 | 179.9° | 179.9° |
| C5 | C | C1 | H18 | 180.0° | 179.7° |
| C11 | C12 | C7 | H11 | 121.0° | 119.9° |
| C12 | C11 | C10 | H10 | 119.5° | 119.8° |
| C11 | C12 | C7 | N | 157.9° | 67.8° |
| C11 | C12 | C7 | C8 | 38.0° | 52.0° |
| C12 | C11 | C10 | O | 106.3° | 50.1° |
| C12 | C11 | C10 | O1 | 7.4° | 63.9° |
| C11 | C12 | C7 | H5 | 81.6° | 171.7° |
| C12 | C11 | C10 | H9 | 131.1° | 173.3° |
| C11 | C12 | O2 | H14 | 180.0° | 60.0° |
| C7 | C12 | C11 | C10 | 46.4° | 51.5° |
| C12 | C7 | N | C8 | 119.8° | 119.2° |
| C12 | C7 | N | H5 | 119.8° | 120.5° |
| C12 | C7 | C8 | H5 | 119.3° | 119.7° |
| C12 | C7 | C8 | O1 | 22.0° | 64.7° |
| C12 | C7 | C8 | C9 | 89.7° | 45.0° |
| C12 | C7 | C8 | H6 | 145.2° | 170.7° |
| C7 | C12 | C11 | H10 | 73.0° | 171.3° |
| C7 | C12 | O2 | H14 | 60.9° | 179.8° |
| C12 | C7 | N | H15 | 37.4° | 34.4° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.9° | 0.1° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H13 | 179.9° | 180.0° |
| C14 | C13 | C18 | H20 | 179.1° | 180.0° |
| C18 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C18 | C17 | H20 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.5° | 0.1° |
| C18 | C13 | C14 | H12 | 179.3° | 180.0° |
| C13 | C18 | C17 | H21 | 179.4° | 180.0° |
| C11 | C10 | O | O1 | 116.0° | 115.1° |
| C11 | C10 | O | H9 | 121.2° | 123.6° |
| C11 | C10 | O1 | H9 | 122.3° | 123.2° |
| C11 | C10 | O1 | C8 | 71.1° | 74.7° |
| C11 | C10 | O | C9 | 86.2° | 89.0° |
| C10 | C11 | C12 | H11 | 74.3° | 171.5° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H22 | 179.7° | 179.9° |
| C4 | C5 | C | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H21 | 180.0° | 179.9° |
| C18 | C17 | C16 | H22 | 179.9° | 179.9° |
| N | C7 | C8 | H5 | 120.8° | 120.4° |
| N | C7 | C8 | O1 | 97.8° | 55.2° |
| N | C7 | C8 | C9 | 150.5° | 164.9° |
| C7 | N | C6 | H3 | 55.1° | 60.0° |
| C7 | N | C6 | H4 | 63.8° | 60.0° |
| N | C7 | C8 | H6 | 25.4° | 69.4° |
| N | C7 | C12 | H11 | 36.9° | 52.1° |
| C7 | C8 | O1 | C10 | 80.2° | 75.1° |
| C7 | C8 | O1 | C9 | 119.1° | 113.2° |
| C7 | C8 | O1 | H6 | 122.3° | 124.5° |
| C7 | C8 | C9 | H6 | 124.8° | 125.3° |
| C7 | C8 | C9 | O | 94.6° | 90.1° |
| C7 | C8 | C9 | H7 | 146.1° | 151.1° |
| C7 | C8 | C9 | H8 | 24.7° | 29.0° |
| C8 | C7 | C12 | H11 | 83.0° | 171.9° |
| C8 | C7 | N | H15 | 82.4° | 153.6° |
| C15 | C16 | C17 | H22 | 180.0° | 180.0° |
| C16 | C15 | C14 | H12 | 179.9° | 180.0° |
| C15 | C16 | C17 | H21 | 179.9° | 180.0° |
| C17 | C16 | C15 | H13 | 179.7° | 180.0° |
| C16 | C17 | C18 | H20 | 179.5° | 180.0° |
| O | C10 | O1 | H9 | 122.8° | 121.3° |
| O | C10 | O1 | C8 | 43.8° | 40.8° |
| C10 | O | C9 | C8 | 4.5° | 1.7° |
| C10 | O | C9 | H7 | 123.8° | 120.5° |
| C10 | O | C9 | H8 | 114.8° | 117.3° |
| O | C10 | C11 | H10 | 13.2° | 69.7° |
| C10 | O1 | C8 | C9 | 38.8° | 38.1° |
| O1 | C10 | O | C9 | 29.8° | 26.1° |
| C10 | O1 | C8 | H6 | 157.4° | 160.4° |
| O1 | C10 | C11 | H10 | 127.0° | 176.2° |
| O1 | C8 | C9 | H6 | 119.4° | 121.9° |
| O1 | C8 | C9 | O | 21.1° | 22.8° |
| O1 | C8 | C7 | H5 | 141.3° | 175.6° |
| O1 | C8 | C9 | H7 | 98.2° | 96.1° |
| O1 | C8 | C9 | H8 | 140.4° | 141.8° |
| C8 | O1 | C10 | H9 | 166.6° | 162.1° |
| C8 | C9 | O | H7 | 119.3° | 118.8° |
| C8 | C9 | O | H8 | 119.3° | 119.0° |
| C9 | C8 | C7 | H5 | 29.6° | 74.7° |
| C8 | C9 | H7 | H8 | 122.0° | 122.2° |
| O | C9 | C8 | H6 | 140.5° | 144.7° |
| O | C9 | H7 | H8 | 122.0° | 122.3° |
| C9 | O | C10 | H9 | 152.6° | 147.4° |
| H1 | C4 | C5 | H2 | 0.1° | 0.0° |
| H2 | C5 | C | H19 | 0.0° | 0.1° |
| H3 | C6 | N | H15 | 175.8° | 63.9° |
| H4 | C6 | N | H15 | 56.9° | 176.1° |
| H5 | C7 | C8 | H6 | 95.4° | 51.0° |
| H5 | C7 | C12 | H11 | 157.4° | 68.4° |
| H5 | C7 | N | H15 | 157.2° | 86.0° |
| H6 | C8 | C9 | H7 | 21.3° | 25.8° |
| H6 | C8 | C9 | H8 | 100.2° | 96.3° |
| H9 | C10 | C11 | H10 | 109.4° | 53.5° |
| H10 | C11 | C12 | H11 | 166.4° | 68.7° |
| H11 | C12 | O2 | H14 | 57.5° | 60.1° |
| H12 | C14 | C15 | H13 | 0.1° | 0.0° |
| H13 | C15 | C16 | H22 | 0.3° | 0.0° |
| H17 | C2 | C1 | H18 | 0.1° | 0.2° |
| H18 | C1 | C | H19 | 0.0° | 0.3° |
| H20 | C18 | C17 | H21 | 0.5° | 0.1° |
| H21 | C17 | C16 | H22 | 0.1° | 0.0° |
