DDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | sing | 1.43Å | 1.43Å | |
| S | C3 | sing | 1.76Å | 1.77Å | |
| S | C6 | sing | 1.81Å | 1.82Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C15 | C13 | sing | 1.53Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C6 | C11 | sing | 1.54Å | 1.56Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C8 | sing | 1.47Å | 1.50Å | |
| N | C12 | sing | 1.47Å | 1.49Å | |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | O1 | sing | 1.44Å | 1.42Å | |
| C11 | O | sing | 1.44Å | 1.42Å | |
| C9 | O1 | sing | 1.45Å | 1.44Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| O | C10 | 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 | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| N | H18 | sing | 1.01Å | 1.00Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H21 | sing | 1.08Å | 1.08Å | |
| C | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C6 | 110.9° | 109.5° |
| O2 | C7 | C8 | 101.7° | 109.5° |
| O2 | C7 | H4 | 112.6° | 109.5° |
| C7 | O2 | H17 | 109.5° | 114.0° |
| C3 | S | C6 | 103.9° | 103.0° |
| S | C3 | C4 | 118.5° | 120.1° |
| S | C3 | C2 | 121.8° | 120.1° |
| S | C6 | C7 | 107.2° | 109.7° |
| S | C6 | C11 | 113.5° | 109.5° |
| S | C6 | H3 | 106.0° | 109.5° |
| C6 | C7 | C8 | 109.9° | 109.3° |
| C7 | C6 | C11 | 112.0° | 108.8° |
| C7 | C6 | H3 | 109.1° | 109.6° |
| C6 | C7 | H4 | 111.0° | 109.5° |
| C7 | C8 | N | 109.7° | 109.6° |
| C7 | C8 | C9 | 111.8° | 108.5° |
| C8 | C7 | H4 | 110.5° | 109.5° |
| C7 | C8 | H5 | 108.0° | 109.6° |
| C13 | C15 | C14 | 60.2° | 60.0° |
| C15 | C13 | C14 | 60.1° | 60.0° |
| C15 | C13 | C12 | 118.8° | 117.5° |
| C15 | C13 | H12 | 116.2° | 117.6° |
| C13 | C15 | H15 | 120.0° | 117.5° |
| C13 | C15 | H16 | 120.0° | 117.5° |
| C15 | C14 | C13 | 59.8° | 60.0° |
| C15 | C14 | H13 | 120.0° | 117.5° |
| C15 | C14 | H14 | 120.0° | 117.5° |
| C14 | C15 | H15 | 120.0° | 117.5° |
| C14 | C15 | H16 | 120.0° | 117.5° |
| C4 | C3 | C2 | 119.6° | 119.8° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.1° |
| C3 | C2 | C1 | 119.9° | 119.9° |
| C3 | C2 | H20 | 120.0° | 120.0° |
| C4 | C5 | C | 120.3° | 120.0° |
| C5 | C4 | H1 | 120.0° | 120.0° |
| C4 | C5 | H2 | 119.8° | 120.0° |
| C14 | C13 | C12 | 118.1° | 117.5° |
| C14 | C13 | H12 | 116.1° | 117.5° |
| C13 | C14 | H13 | 120.0° | 117.5° |
| C13 | C14 | H14 | 120.1° | 117.5° |
| C13 | C12 | N | 111.2° | 109.4° |
| C13 | C12 | H10 | 109.0° | 109.4° |
| C13 | C12 | H11 | 109.0° | 109.4° |
| C12 | C13 | H12 | 115.9° | 115.5° |
| C6 | C11 | O1 | 108.6° | 107.6° |
| C6 | C11 | O | 110.2° | 108.2° |
| C11 | C6 | H3 | 108.7° | 109.6° |
| C6 | C11 | H9 | 109.3° | 111.4° |
| C2 | C1 | C | 120.3° | 120.1° |
| C1 | C2 | H20 | 120.0° | 120.1° |
| C2 | C1 | H21 | 119.8° | 119.9° |
| C8 | N | C12 | 115.2° | 111.0° |
| N | C8 | C9 | 110.4° | 109.6° |
| N | C8 | H5 | 108.8° | 109.7° |
| C8 | N | H18 | 108.0° | 111.0° |
| N | C12 | H10 | 109.1° | 109.5° |
| N | C12 | H11 | 109.0° | 109.5° |
| C12 | N | H18 | 108.0° | 111.0° |
| C5 | C | C1 | 119.8° | 120.2° |
| C | C5 | H2 | 119.9° | 120.0° |
| C5 | C | H22 | 120.1° | 119.8° |
| C8 | C9 | O1 | 108.8° | 107.1° |
| C8 | C9 | C10 | 111.7° | 107.7° |
| C9 | C8 | H5 | 108.0° | 109.7° |
| C8 | C9 | H6 | 110.9° | 112.6° |
| C | C1 | H21 | 119.8° | 120.0° |
| C1 | C | H22 | 120.1° | 120.0° |
| O1 | C11 | O | 106.0° | 105.9° |
| C11 | O1 | C9 | 102.0° | 102.7° |
| O1 | C11 | H9 | 111.4° | 111.4° |
| C11 | O | C10 | 106.8° | 106.9° |
| O | C11 | H9 | 111.3° | 112.1° |
| O1 | C9 | C10 | 100.9° | 102.6° |
| O1 | C9 | H6 | 112.7° | 112.7° |
| C9 | C10 | O | 104.1° | 104.9° |
| C10 | C9 | H6 | 111.5° | 113.4° |
| C9 | C10 | H7 | 110.8° | 110.3° |
| C9 | C10 | H8 | 110.8° | 110.3° |
| O | C10 | H7 | 110.8° | 110.3° |
| O | C10 | H8 | 110.8° | 110.5° |
| H7 | C10 | H8 | 109.4° | 110.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 115.5° |
| H15 | C15 | H16 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C6 | S | 83.7° | 171.7° |
| O2 | C7 | C6 | C8 | 111.6° | 119.9° |
| O2 | C7 | C6 | H4 | 125.9° | 120.1° |
| O2 | C7 | C8 | H4 | 119.8° | 120.1° |
| O2 | C7 | C6 | C11 | 151.1° | 68.4° |
| O2 | C7 | C8 | N | 78.1° | 172.3° |
| O2 | C7 | C8 | C9 | 159.1° | 67.9° |
| O2 | C7 | C6 | H3 | 30.7° | 51.4° |
| O2 | C7 | C8 | H5 | 40.3° | 51.8° |
| C3 | S | C6 | C7 | 178.8° | 70.3° |
| S | C3 | C4 | C2 | 176.9° | 180.0° |
| S | C3 | C4 | C5 | 175.4° | 180.0° |
| C3 | S | C6 | C11 | 56.8° | 170.3° |
| S | C3 | C2 | C1 | 175.2° | 180.0° |
| S | C3 | C4 | H1 | 4.6° | 0.3° |
| C3 | S | C6 | H3 | 62.4° | 50.1° |
| S | C3 | C2 | H20 | 4.7° | 0.1° |
| S | C6 | C7 | C11 | 125.2° | 119.8° |
| S | C6 | C7 | H3 | 114.4° | 120.3° |
| S | C6 | C7 | C8 | 164.7° | 68.3° |
| C6 | S | C3 | C4 | 150.6° | 173.6° |
| C6 | S | C3 | C2 | 26.2° | 6.4° |
| S | C6 | C11 | H3 | 117.7° | 120.2° |
| S | C6 | C11 | O1 | 103.7° | 56.0° |
| S | C6 | C11 | O | 140.7° | 170.0° |
| S | C6 | C7 | H4 | 42.2° | 51.6° |
| S | C6 | C11 | H9 | 18.1° | 66.3° |
| C6 | C7 | C8 | H4 | 122.8° | 120.0° |
| C7 | C6 | C11 | H3 | 120.7° | 119.9° |
| C6 | C7 | C8 | N | 164.4° | 67.7° |
| C6 | C7 | C8 | C9 | 41.6° | 52.0° |
| C7 | C6 | C11 | O1 | 18.0° | 63.9° |
| C7 | C6 | C11 | O | 97.7° | 50.1° |
| C6 | C7 | C8 | H5 | 77.1° | 171.7° |
| C7 | C6 | C11 | H9 | 139.7° | 173.7° |
| C6 | C7 | O2 | H17 | 180.0° | 60.0° |
| C8 | C7 | C6 | C11 | 39.5° | 51.5° |
| C7 | C8 | N | C9 | 123.7° | 119.1° |
| C7 | C8 | N | H5 | 117.9° | 120.4° |
| C7 | C8 | N | C12 | 167.6° | 85.0° |
| C7 | C8 | C9 | H5 | 118.7° | 119.7° |
| C7 | C8 | C9 | O1 | 13.4° | 64.8° |
| C7 | C8 | C9 | C10 | 97.2° | 45.0° |
| C8 | C7 | C6 | H3 | 80.9° | 171.4° |
| C7 | C8 | C9 | H6 | 137.8° | 170.8° |
| C8 | C7 | O2 | H17 | 63.3° | 179.8° |
| C7 | C8 | N | H18 | 71.5° | 151.0° |
| C13 | C15 | C14 | H15 | 109.5° | 107.5° |
| C13 | C15 | C14 | H16 | 109.5° | 107.5° |
| C15 | C13 | C14 | C12 | 108.8° | 107.5° |
| C15 | C13 | C14 | H12 | 106.6° | 107.6° |
| C15 | C13 | C12 | H12 | 146.0° | 145.7° |
| C15 | C13 | C12 | N | 70.9° | 116.4° |
| C15 | C13 | C12 | H10 | 49.4° | 3.6° |
| C15 | C13 | C12 | H11 | 168.8° | 123.6° |
| C13 | C15 | C14 | H13 | 109.4° | 107.5° |
| C13 | C15 | C14 | H14 | 109.4° | 107.5° |
| C13 | C15 | H15 | H16 | 144.6° | 145.7° |
| C15 | C14 | H13 | H14 | 144.8° | 145.7° |
| C14 | C15 | H15 | H16 | 144.6° | 145.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C3 | C4 | C5 | C | 0.5° | 0.3° |
| C3 | C4 | C5 | H2 | 179.6° | 179.7° |
| C4 | C3 | C2 | H20 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C3 | C2 | C1 | H20 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.6° | 0.3° |
| C2 | C3 | C4 | H1 | 178.6° | 179.7° |
| C3 | C2 | C1 | H21 | 179.4° | 180.0° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 0.5° | 0.6° |
| C4 | C5 | C | H22 | 179.5° | 180.0° |
| C14 | C13 | C12 | H12 | 144.6° | 145.6° |
| C14 | C13 | C12 | N | 140.3° | 175.0° |
| C14 | C13 | C12 | H10 | 20.0° | 65.0° |
| C14 | C13 | C12 | H11 | 99.4° | 55.0° |
| C13 | C14 | H13 | H14 | 144.9° | 145.7° |
| C13 | C12 | N | C8 | 135.1° | 180.0° |
| C13 | C12 | N | H10 | 120.3° | 119.9° |
| C13 | C12 | N | H11 | 120.2° | 120.0° |
| C13 | C12 | H10 | H11 | 119.2° | 120.0° |
| C12 | C13 | C14 | H13 | 0.5° | 145.0° |
| C12 | C13 | C14 | H14 | 141.7° | 0.0° |
| C12 | C13 | C15 | H15 | 1.8° | 0.0° |
| C12 | C13 | C15 | H16 | 142.8° | 145.0° |
| C13 | C12 | N | H18 | 104.0° | 56.0° |
| C6 | C11 | O1 | O | 118.4° | 115.5° |
| C6 | C11 | O1 | H9 | 120.4° | 122.3° |
| C6 | C11 | O | H9 | 121.4° | 123.2° |
| C6 | C11 | O1 | C9 | 76.7° | 74.7° |
| C6 | C11 | O | C10 | 95.8° | 89.0° |
| C11 | C6 | C7 | H4 | 83.0° | 171.5° |
| C2 | C1 | C | C5 | 0.4° | 0.6° |
| C2 | C1 | C | H21 | 180.0° | 179.7° |
| C2 | C1 | C | H22 | 179.6° | 180.0° |
| C8 | N | C12 | H18 | 120.9° | 124.0° |
| N | C8 | C9 | H5 | 118.9° | 120.5° |
| N | C8 | C9 | O1 | 109.0° | 55.0° |
| N | C8 | C9 | C10 | 140.4° | 164.7° |
| N | C8 | C7 | H4 | 41.6° | 52.3° |
| N | C8 | C9 | H6 | 15.4° | 69.5° |
| C8 | N | C12 | H10 | 104.6° | 60.1° |
| C8 | N | C12 | H11 | 14.9° | 60.0° |
| C12 | N | C8 | C9 | 68.7° | 156.0° |
| C12 | N | C8 | H5 | 49.7° | 35.5° |
| N | C12 | H10 | H11 | 119.2° | 120.1° |
| N | C12 | C13 | H12 | 75.0° | 29.4° |
| C5 | C | C1 | H22 | 180.0° | 179.4° |
| C | C5 | C4 | H1 | 179.6° | 180.0° |
| C5 | C | C1 | H21 | 179.6° | 179.7° |
| C8 | C9 | O1 | C11 | 73.9° | 75.2° |
| C8 | C9 | O1 | C10 | 117.6° | 113.3° |
| C8 | C9 | O1 | H6 | 123.4° | 124.4° |
| C8 | C9 | C10 | H6 | 124.7° | 125.3° |
| C8 | C9 | C10 | O | 84.7° | 90.1° |
| C9 | C8 | C7 | H4 | 81.2° | 172.0° |
| C8 | C9 | C10 | H7 | 156.1° | 151.1° |
| C8 | C9 | C10 | H8 | 34.4° | 28.9° |
| C9 | C8 | N | H18 | 52.2° | 32.0° |
| C1 | C | C5 | H2 | 179.5° | 179.4° |
| C | C1 | C2 | H20 | 179.4° | 179.7° |
| O1 | C11 | O | H9 | 121.2° | 121.7° |
| C11 | O1 | C9 | C10 | 43.7° | 38.1° |
| O1 | C11 | O | C10 | 21.6° | 26.1° |
| O1 | C11 | C6 | H3 | 138.7° | 176.2° |
| C11 | O1 | C9 | H6 | 162.7° | 160.5° |
| O | C11 | O1 | C9 | 41.7° | 40.8° |
| C11 | O | C10 | C9 | 6.2° | 1.7° |
| O | C11 | C6 | H3 | 23.0° | 69.8° |
| C11 | O | C10 | H7 | 113.0° | 120.5° |
| C11 | O | C10 | H8 | 125.4° | 117.2° |
| O1 | C9 | C10 | H6 | 119.8° | 121.9° |
| O1 | C9 | C10 | O | 30.8° | 22.8° |
| O1 | C9 | C8 | H5 | 132.1° | 175.5° |
| O1 | C9 | C10 | H7 | 88.4° | 96.0° |
| O1 | C9 | C10 | H8 | 149.9° | 141.8° |
| C9 | O1 | C11 | H9 | 162.8° | 163.0° |
| C9 | C10 | O | H7 | 119.2° | 118.8° |
| C9 | C10 | O | H8 | 119.2° | 118.9° |
| C10 | C9 | C8 | H5 | 21.5° | 74.7° |
| C9 | C10 | H7 | H8 | 122.5° | 122.1° |
| O | C10 | C9 | H6 | 150.6° | 144.7° |
| O | C10 | H7 | H8 | 122.5° | 122.4° |
| C10 | O | C11 | H9 | 142.8° | 147.8° |
| H1 | C4 | C5 | H2 | 0.4° | 0.0° |
| H2 | C5 | C | H22 | 0.5° | 0.0° |
| H3 | C6 | C7 | H4 | 156.5° | 68.7° |
| H3 | C6 | C11 | H9 | 99.6° | 53.9° |
| H4 | C7 | C8 | H5 | 160.1° | 68.2° |
| H4 | C7 | O2 | H17 | 55.0° | 60.1° |
| H5 | C8 | C9 | H6 | 103.5° | 51.0° |
| H5 | C8 | N | H18 | 170.6° | 88.5° |
| H6 | C9 | C10 | H7 | 31.4° | 25.8° |
| H6 | C9 | C10 | H8 | 90.3° | 96.4° |
| H10 | C12 | C13 | H12 | 164.7° | 149.3° |
| H10 | C12 | N | H18 | 16.2° | 63.9° |
| H11 | C12 | C13 | H12 | 45.2° | 90.6° |
| H11 | C12 | N | H18 | 135.7° | 176.0° |
| H12 | C13 | C14 | H13 | 144.0° | 0.0° |
| H12 | C13 | C14 | H14 | 2.8° | 145.0° |
| H12 | C13 | C15 | H15 | 144.0° | 145.1° |
| H12 | C13 | C15 | H16 | 3.1° | 0.0° |
| H13 | C14 | C15 | H15 | 0.1° | 145.0° |
| H13 | C14 | C15 | H16 | 141.0° | 0.0° |
| H14 | C14 | C15 | H15 | 141.1° | 0.0° |
| H14 | C14 | C15 | H16 | 0.1° | 145.0° |
| H20 | C2 | C1 | H21 | 0.6° | 0.1° |
| H21 | C1 | C | H22 | 0.4° | 0.3° |
