QDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | S16 | doub | 1.42Å | 1.43Å | |
| O17 | S16 | doub | 1.42Å | 1.43Å | |
| S16 | N14 | sing | 1.66Å | 1.61Å | |
| S16 | C19 | sing | 1.82Å | 1.78Å | |
| N14 | C13 | sing | 1.41Å | 1.43Å | |
| C19 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | N25 | sing | 1.51Å | 1.47Å | |
| O05 | C01 | sing | 1.43Å | 1.43Å | |
| O05 | C06 | sing | 1.36Å | 1.35Å | |
| C26 | N25 | sing | 1.50Å | 1.46Å | |
| C13 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N25 | C30 | sing | 1.50Å | 1.48Å | |
| C06 | N07 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C33 | sing | 1.50Å | 1.51Å | |
| N07 | C08 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N46 | sing | 1.40Å | 1.43Å | |
| C33 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C48 | C47 | sing | 1.39Å | 1.40Å | Aromatic |
| C34 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | N46 | sing | 1.39Å | 1.40Å | |
| C47 | C38 | doub | 1.40Å | 1.40Å | Aromatic |
| N46 | C43 | sing | 1.48Å | 1.47Å | |
| C36 | C38 | sing | 1.39Å | 1.39Å | Aromatic |
| C38 | O39 | sing | 1.36Å | 1.36Å | |
| C43 | C40 | sing | 1.53Å | 1.49Å | |
| O39 | C40 | sing | 1.43Å | 1.45Å | |
| C22 | H1 | sing | 1.09Å | 1.10Å | |
| C22 | H2 | sing | 1.08Å | 1.10Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N14 | H11 | sing | 0.98Å | 1.00Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.08Å | 1.10Å | |
| C30 | H16 | sing | 1.08Å | 1.10Å | |
| C34 | H17 | sing | 1.08Å | 1.08Å | |
| C36 | H18 | sing | 1.08Å | 1.08Å | |
| C40 | H19 | sing | 1.09Å | 1.10Å | |
| C40 | H20 | sing | 1.09Å | 1.10Å | |
| C43 | H21 | sing | 1.09Å | 1.10Å | |
| C43 | H22 | sing | 1.09Å | 1.10Å | |
| C48 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | S16 | O17 | 119.0° | 120.5° |
| O18 | S16 | N14 | 107.3° | 104.2° |
| O18 | S16 | C19 | 107.4° | 110.3° |
| O17 | S16 | N14 | 107.5° | 105.0° |
| O17 | S16 | C19 | 107.2° | 111.2° |
| N14 | S16 | C19 | 108.1° | 103.9° |
| S16 | N14 | C13 | 128.0° | 119.6° |
| S16 | N14 | H11 | 104.6° | 120.1° |
| S16 | C19 | C22 | 111.0° | 110.0° |
| S16 | C19 | H12 | 109.1° | 109.1° |
| S16 | C19 | H13 | 109.1° | 109.5° |
| N14 | C13 | C06 | 121.5° | 118.1° |
| N14 | C13 | C11 | 120.8° | 123.2° |
| C13 | N14 | H11 | 104.7° | 120.4° |
| C19 | C22 | N25 | 119.1° | 107.8° |
| C19 | C22 | H1 | 107.0° | 110.5° |
| C19 | C22 | H2 | 107.0° | 110.9° |
| C22 | C19 | H12 | 109.1° | 109.4° |
| C22 | C19 | H13 | 109.1° | 109.8° |
| C22 | N25 | C26 | 108.1° | 104.5° |
| C22 | N25 | C30 | 116.9° | 103.6° |
| N25 | C22 | H1 | 107.0° | 107.9° |
| N25 | C22 | H2 | 107.0° | 108.3° |
| C01 | O05 | C06 | 117.8° | 117.0° |
| O05 | C01 | H6 | 109.5° | 109.5° |
| O05 | C01 | H7 | 109.5° | 109.4° |
| O05 | C01 | H8 | 109.4° | 109.5° |
| O05 | C06 | C13 | 115.1° | 119.7° |
| O05 | C06 | N07 | 122.2° | 119.6° |
| C26 | N25 | C30 | 109.2° | 104.4° |
| N25 | C26 | H3 | 109.5° | 109.5° |
| N25 | C26 | H4 | 109.5° | 109.5° |
| N25 | C26 | H5 | 109.5° | 109.4° |
| C06 | C13 | C11 | 117.6° | 118.7° |
| C13 | C06 | N07 | 122.7° | 120.7° |
| C13 | C11 | C10 | 119.9° | 119.2° |
| C13 | C11 | H10 | 120.1° | 120.5° |
| N25 | C30 | C33 | 116.7° | 108.4° |
| N25 | C30 | H15 | 107.6° | 108.0° |
| N25 | C30 | H16 | 107.6° | 108.2° |
| C06 | N07 | C08 | 119.2° | 121.8° |
| C11 | C10 | C08 | 118.1° | 118.1° |
| C11 | C10 | N46 | 120.7° | 124.2° |
| C10 | C11 | H10 | 120.0° | 120.3° |
| C30 | C33 | C48 | 117.9° | 121.0° |
| C30 | C33 | C34 | 122.8° | 118.8° |
| C33 | C30 | H15 | 107.6° | 110.5° |
| C33 | C30 | H16 | 107.6° | 110.5° |
| N07 | C08 | C10 | 122.5° | 121.4° |
| N07 | C08 | H9 | 118.8° | 118.9° |
| C08 | C10 | N46 | 121.1° | 117.7° |
| C10 | C08 | H9 | 118.8° | 119.7° |
| C10 | N46 | C47 | 120.7° | 124.6° |
| C10 | N46 | C43 | 115.7° | 116.9° |
| C48 | C33 | C34 | 119.3° | 120.2° |
| C33 | C48 | C47 | 122.7° | 120.6° |
| C33 | C48 | H23 | 118.6° | 119.0° |
| C33 | C34 | C36 | 119.3° | 120.0° |
| C33 | C34 | H17 | 120.4° | 119.9° |
| C48 | C47 | N46 | 121.8° | 121.8° |
| C48 | C47 | C38 | 116.9° | 118.7° |
| C47 | C48 | H23 | 118.6° | 120.3° |
| C34 | C36 | C38 | 120.1° | 120.0° |
| C36 | C34 | H17 | 120.4° | 120.1° |
| C34 | C36 | H18 | 119.9° | 120.1° |
| N46 | C47 | C38 | 121.3° | 119.5° |
| C47 | N46 | C43 | 117.1° | 118.5° |
| C47 | C38 | C36 | 121.6° | 120.4° |
| C47 | C38 | O39 | 120.6° | 120.9° |
| N46 | C43 | C40 | 108.1° | 109.0° |
| N46 | C43 | H21 | 109.8° | 109.5° |
| N46 | C43 | H22 | 109.8° | 109.5° |
| C36 | C38 | O39 | 117.7° | 118.7° |
| C38 | C36 | H18 | 119.9° | 119.9° |
| C38 | O39 | C40 | 111.9° | 116.7° |
| C43 | C40 | O39 | 111.1° | 108.5° |
| C43 | C40 | H19 | 109.1° | 109.5° |
| C43 | C40 | H20 | 109.1° | 109.5° |
| C40 | C43 | H21 | 109.8° | 109.7° |
| C40 | C43 | H22 | 109.8° | 109.0° |
| O39 | C40 | H19 | 109.1° | 109.9° |
| O39 | C40 | H20 | 109.1° | 109.9° |
| H1 | C22 | H2 | 109.4° | 111.3° |
| H3 | C26 | H4 | 109.5° | 109.5° |
| H3 | C26 | H5 | 109.5° | 109.5° |
| H4 | C26 | H5 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.0° |
| H15 | C30 | H16 | 109.4° | 111.2° |
| H19 | C40 | H20 | 109.5° | 109.5° |
| H21 | C43 | H22 | 109.4° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | S16 | O17 | N14 | 122.0° | 116.9° |
| O18 | S16 | O17 | C19 | 122.0° | 131.4° |
| O18 | S16 | N14 | C19 | 115.5° | 115.6° |
| O18 | S16 | N14 | C13 | 168.7° | 167.6° |
| O18 | S16 | C19 | C22 | 112.7° | 111.8° |
| O18 | S16 | N14 | H11 | 68.8° | 12.3° |
| O18 | S16 | C19 | H12 | 127.0° | 8.3° |
| O18 | S16 | C19 | H13 | 7.5° | 127.5° |
| O17 | S16 | N14 | C19 | 115.4° | 116.8° |
| O17 | S16 | N14 | C13 | 62.2° | 40.0° |
| O17 | S16 | C19 | C22 | 16.2° | 24.6° |
| O17 | S16 | N14 | H11 | 60.2° | 139.9° |
| O17 | S16 | C19 | H12 | 104.0° | 144.7° |
| O17 | S16 | C19 | H13 | 136.5° | 96.1° |
| S16 | N14 | C13 | H11 | 122.4° | 179.9° |
| N14 | S16 | C19 | C22 | 131.8° | 137.1° |
| S16 | N14 | C13 | C06 | 167.7° | 176.2° |
| S16 | N14 | C13 | C11 | 12.2° | 4.2° |
| N14 | S16 | C19 | H12 | 11.6° | 102.8° |
| N14 | S16 | C19 | H13 | 107.9° | 16.3° |
| C19 | S16 | N14 | C13 | 53.2° | 76.8° |
| S16 | C19 | C22 | H12 | 120.3° | 119.8° |
| S16 | C19 | C22 | H13 | 120.2° | 120.6° |
| S16 | C19 | C22 | N25 | 174.9° | 141.5° |
| S16 | C19 | C22 | H1 | 53.5° | 100.9° |
| S16 | C19 | C22 | H2 | 63.7° | 23.0° |
| C19 | S16 | N14 | H11 | 175.7° | 103.3° |
| S16 | C19 | H12 | H13 | 119.3° | 119.5° |
| N14 | C13 | C06 | O05 | 0.5° | 0.2° |
| N14 | C13 | C06 | C11 | 179.9° | 179.6° |
| N14 | C13 | C06 | N07 | 179.8° | 179.8° |
| N14 | C13 | C11 | C10 | 179.6° | 178.7° |
| N14 | C13 | C11 | H10 | 0.4° | 2.7° |
| C19 | C22 | N25 | H1 | 121.4° | 119.3° |
| C19 | C22 | N25 | H2 | 121.4° | 120.0° |
| C19 | C22 | N25 | C26 | 153.4° | 90.1° |
| C19 | C22 | N25 | C30 | 83.1° | 160.8° |
| C19 | C22 | H1 | H2 | 115.6° | 123.6° |
| C22 | C19 | H12 | H13 | 119.3° | 120.1° |
| C22 | N25 | C26 | C30 | 128.1° | 108.5° |
| C22 | N25 | C30 | C33 | 41.1° | 98.1° |
| N25 | C22 | H1 | H2 | 115.6° | 118.7° |
| C22 | N25 | C26 | H3 | 180.0° | 60.0° |
| C22 | N25 | C26 | H4 | 60.0° | 179.9° |
| C22 | N25 | C26 | H5 | 60.0° | 60.0° |
| N25 | C22 | C19 | H12 | 64.9° | 98.7° |
| N25 | C22 | C19 | H13 | 54.7° | 20.9° |
| C22 | N25 | C30 | H15 | 80.0° | 142.2° |
| C22 | N25 | C30 | H16 | 162.2° | 21.8° |
| C01 | O05 | C06 | C13 | 178.8° | 180.0° |
| C01 | O05 | C06 | N07 | 1.0° | 0.0° |
| O05 | C01 | H6 | H7 | 120.0° | 120.0° |
| O05 | C01 | H6 | H8 | 120.0° | 120.0° |
| O05 | C01 | H7 | H8 | 120.0° | 120.0° |
| O05 | C06 | C13 | N07 | 179.7° | 180.0° |
| O05 | C06 | C13 | C11 | 179.6° | 179.8° |
| O05 | C06 | N07 | C08 | 179.6° | 179.5° |
| C06 | O05 | C01 | H6 | 180.0° | 180.0° |
| C06 | O05 | C01 | H7 | 60.0° | 60.0° |
| C06 | O05 | C01 | H8 | 60.0° | 59.9° |
| C26 | N25 | C30 | C33 | 81.9° | 152.8° |
| C26 | N25 | C22 | H1 | 32.0° | 29.2° |
| C26 | N25 | C22 | H2 | 85.3° | 149.8° |
| N25 | C26 | H3 | H4 | 120.0° | 120.1° |
| N25 | C26 | H3 | H5 | 120.0° | 120.0° |
| N25 | C26 | H4 | H5 | 120.0° | 119.9° |
| C26 | N25 | C30 | H15 | 157.1° | 33.1° |
| C26 | N25 | C30 | H16 | 39.2° | 87.3° |
| C06 | C13 | C11 | C10 | 0.3° | 0.9° |
| C13 | C06 | N07 | C08 | 0.1° | 0.5° |
| C06 | C13 | C11 | H10 | 179.7° | 177.7° |
| C06 | C13 | N14 | H11 | 69.9° | 3.8° |
| C11 | C13 | C06 | N07 | 0.1° | 0.2° |
| C13 | C11 | C10 | H10 | 180.0° | 178.6° |
| C13 | C11 | C10 | C08 | 0.5° | 1.6° |
| C13 | C11 | C10 | N46 | 179.7° | 180.0° |
| C11 | C13 | N14 | H11 | 110.3° | 175.9° |
| N25 | C30 | C33 | H15 | 121.1° | 118.1° |
| N25 | C30 | C33 | H16 | 121.1° | 118.4° |
| N25 | C30 | C33 | C48 | 87.1° | 12.8° |
| N25 | C30 | C33 | C34 | 92.6° | 166.7° |
| C30 | N25 | C22 | H1 | 155.5° | 79.8° |
| C30 | N25 | C22 | H2 | 38.3° | 40.8° |
| C30 | N25 | C26 | H3 | 51.9° | 48.6° |
| C30 | N25 | C26 | H4 | 171.9° | 71.5° |
| C30 | N25 | C26 | H5 | 68.1° | 168.5° |
| N25 | C30 | H15 | H16 | 116.7° | 118.6° |
| C06 | N07 | C08 | C10 | 0.3° | 0.3° |
| C06 | N07 | C08 | H9 | 179.7° | 179.8° |
| C11 | C10 | C08 | N07 | 0.5° | 1.3° |
| C11 | C10 | C08 | N46 | 179.8° | 178.5° |
| C11 | C10 | N46 | C47 | 29.6° | 23.2° |
| C11 | C10 | N46 | C43 | 121.4° | 158.2° |
| C11 | C10 | C08 | H9 | 179.5° | 179.1° |
| C30 | C33 | C48 | C34 | 179.7° | 179.5° |
| C30 | C33 | C48 | C47 | 179.5° | 177.1° |
| C30 | C33 | C34 | C36 | 180.0° | 179.6° |
| C33 | C30 | H15 | H16 | 116.7° | 123.1° |
| C30 | C33 | C34 | H17 | 0.1° | 0.3° |
| C30 | C33 | C48 | H23 | 0.5° | 5.6° |
| N07 | C08 | C10 | H9 | 180.0° | 179.6° |
| N07 | C08 | C10 | N46 | 179.7° | 179.9° |
| C08 | C10 | N46 | C47 | 150.6° | 158.4° |
| C08 | C10 | N46 | C43 | 58.5° | 20.2° |
| C08 | C10 | C11 | H10 | 179.5° | 177.0° |
| C10 | N46 | C47 | C48 | 25.5° | 10.2° |
| C10 | N46 | C47 | C43 | 150.6° | 178.6° |
| C10 | N46 | C47 | C38 | 155.1° | 171.7° |
| C10 | N46 | C43 | C40 | 174.6° | 144.8° |
| N46 | C10 | C08 | H9 | 0.3° | 0.6° |
| N46 | C10 | C11 | H10 | 0.3° | 1.4° |
| C10 | N46 | C43 | H21 | 65.6° | 95.2° |
| C10 | N46 | C43 | H22 | 54.9° | 25.6° |
| C33 | C48 | C47 | H23 | 180.0° | 177.3° |
| C48 | C33 | C34 | C36 | 0.2° | 0.2° |
| C33 | C48 | C47 | N46 | 179.8° | 176.8° |
| C33 | C48 | C47 | C38 | 0.7° | 5.2° |
| C48 | C33 | C30 | H15 | 33.9° | 130.8° |
| C48 | C33 | C30 | H16 | 151.8° | 105.7° |
| C48 | C33 | C34 | H17 | 179.8° | 179.8° |
| C34 | C33 | C48 | C47 | 0.2° | 3.5° |
| C33 | C34 | C36 | H17 | 180.0° | 180.0° |
| C33 | C34 | C36 | C38 | 0.2° | 1.2° |
| C34 | C33 | C30 | H15 | 146.3° | 48.6° |
| C34 | C33 | C30 | H16 | 28.5° | 74.9° |
| C33 | C34 | C36 | H18 | 179.8° | 178.7° |
| C34 | C33 | C48 | H23 | 179.8° | 173.9° |
| C48 | C47 | N46 | C38 | 179.5° | 178.0° |
| C48 | C47 | N46 | C43 | 176.0° | 168.4° |
| C48 | C47 | C38 | C36 | 0.7° | 3.8° |
| C48 | C47 | C38 | O39 | 179.7° | 175.7° |
| C34 | C36 | C38 | C47 | 0.3° | 0.6° |
| C34 | C36 | C38 | H18 | 180.0° | 179.9° |
| C34 | C36 | C38 | O39 | 179.9° | 178.9° |
| N46 | C47 | C38 | C36 | 179.8° | 178.1° |
| N46 | C47 | C38 | O39 | 0.2° | 2.4° |
| C47 | N46 | C43 | C40 | 33.3° | 36.5° |
| C47 | N46 | C43 | H21 | 86.5° | 83.6° |
| C47 | N46 | C43 | H22 | 153.1° | 155.7° |
| N46 | C47 | C48 | H23 | 0.2° | 5.9° |
| C38 | C47 | N46 | C43 | 4.5° | 9.6° |
| C47 | C38 | C36 | O39 | 179.6° | 179.5° |
| C47 | C38 | O39 | C40 | 26.7° | 26.0° |
| C47 | C38 | C36 | H18 | 179.7° | 179.5° |
| C38 | C47 | C48 | H23 | 179.3° | 172.1° |
| N46 | C43 | C40 | H21 | 119.8° | 119.9° |
| N46 | C43 | C40 | H22 | 119.8° | 119.5° |
| N46 | C43 | C40 | O39 | 60.1° | 56.3° |
| N46 | C43 | C40 | H19 | 179.7° | 176.2° |
| N46 | C43 | C40 | H20 | 60.1° | 63.6° |
| N46 | C43 | H21 | H22 | 120.6° | 120.4° |
| C36 | C38 | O39 | C40 | 153.7° | 154.4° |
| C38 | C36 | C34 | H17 | 179.8° | 178.8° |
| C38 | O39 | C40 | C43 | 57.6° | 52.9° |
| O39 | C38 | C36 | H18 | 0.1° | 1.0° |
| C38 | O39 | C40 | H19 | 177.9° | 172.5° |
| C38 | O39 | C40 | H20 | 62.6° | 66.9° |
| C43 | C40 | O39 | H19 | 120.2° | 119.7° |
| C43 | C40 | O39 | H20 | 120.2° | 119.7° |
| C43 | C40 | H19 | H20 | 119.3° | 120.1° |
| C40 | C43 | H21 | H22 | 120.6° | 120.0° |
| O39 | C40 | H19 | H20 | 119.3° | 120.8° |
| O39 | C40 | C43 | H21 | 59.7° | 63.7° |
| O39 | C40 | C43 | H22 | 179.9° | 175.8° |
| H1 | C22 | C19 | H12 | 173.8° | 19.0° |
| H1 | C22 | C19 | H13 | 66.7° | 138.5° |
| H2 | C22 | C19 | H12 | 56.5° | 142.9° |
| H2 | C22 | C19 | H13 | 176.0° | 97.5° |
| H3 | C26 | H4 | H5 | 120.0° | 120.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H17 | C34 | C36 | H18 | 0.2° | 1.3° |
| H19 | C40 | C43 | H21 | 60.5° | 56.3° |
| H19 | C40 | C43 | H22 | 59.9° | 64.3° |
| H20 | C40 | C43 | H21 | 180.0° | 176.4° |
| H20 | C40 | C43 | H22 | 59.6° | 55.9° |
