DBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.49Å | 1.49Å | |
| C2 | C19 | sing | 1.53Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | S7 | sing | 1.77Å | 1.71Å | Aromatic |
| C4 | C5 | sing | 1.52Å | 1.49Å | |
| C4 | C9 | sing | 1.45Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| S7 | C8 | sing | 1.73Å | 1.73Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.34Å | Aromatic |
| C8 | N13 | sing | 1.38Å | 1.44Å | |
| C9 | C10 | sing | 1.46Å | 1.51Å | |
| C10 | O11 | doub | 1.22Å | 1.20Å | |
| C10 | O12 | sing | 1.35Å | 1.33Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| N13 | C14 | sing | 1.35Å | 1.33Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.49Å | 1.54Å | |
| C14 | O18 | doub | 1.21Å | 1.24Å | |
| C15 | O16 | doub | 1.21Å | 1.19Å | |
| C15 | O17 | sing | 1.35Å | 1.34Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C19 | O20 | sing | 1.43Å | 1.40Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| O20 | C21 | sing | 1.35Å | 1.40Å | |
| C21 | C22 | sing | 1.47Å | 1.44Å | |
| C21 | N25 | doub | 1.29Å | 1.36Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | S24 | sing | 1.77Å | 1.72Å | |
| C23 | C29 | sing | 1.36Å | 1.42Å | Aromatic |
| S24 | N25 | sing | 1.67Å | 1.61Å | |
| S24 | O30 | doub | 1.42Å | 1.40Å | |
| S24 | O31 | doub | 1.42Å | 1.46Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C6 | 117.5° | 107.9° |
| O1 | C2 | C3 | 109.5° | 108.5° |
| O1 | C2 | C19 | 102.0° | 109.7° |
| O1 | C2 | H2 | 115.9° | 109.6° |
| O1 | C6 | C5 | 111.2° | 110.4° |
| O1 | C6 | H61 | 111.6° | 109.4° |
| O1 | C6 | H62 | 111.6° | 109.3° |
| C3 | C2 | C19 | 114.2° | 109.6° |
| C3 | C2 | H2 | 104.2° | 109.7° |
| C2 | C3 | C4 | 124.9° | 125.6° |
| C2 | C3 | S7 | 120.5° | 129.7° |
| C19 | C2 | H2 | 111.4° | 109.6° |
| C2 | C19 | O20 | 105.6° | 109.5° |
| C2 | C19 | H191 | 113.7° | 109.4° |
| C2 | C19 | H192 | 113.6° | 109.4° |
| C4 | C3 | S7 | 114.3° | 104.7° |
| C3 | C4 | C5 | 121.4° | 118.7° |
| C3 | C4 | C9 | 113.1° | 115.5° |
| C3 | S7 | C8 | 88.1° | 99.4° |
| C5 | C4 | C9 | 124.8° | 125.8° |
| C4 | C5 | C6 | 103.7° | 107.1° |
| C4 | C5 | H51 | 114.4° | 109.9° |
| C4 | C5 | H52 | 114.4° | 110.0° |
| C4 | C9 | C8 | 106.8° | 117.2° |
| C4 | C9 | C10 | 129.6° | 121.4° |
| C6 | C5 | H51 | 114.4° | 109.9° |
| C6 | C5 | H52 | 114.4° | 109.9° |
| C5 | C6 | H61 | 111.6° | 109.3° |
| C5 | C6 | H62 | 111.6° | 109.3° |
| H51 | C5 | H52 | 96.1° | 109.9° |
| H61 | C6 | H62 | 98.8° | 109.2° |
| S7 | C8 | C9 | 117.6° | 103.2° |
| S7 | C8 | N13 | 121.5° | 128.5° |
| C9 | C8 | N13 | 120.8° | 128.3° |
| C8 | C9 | C10 | 123.6° | 121.4° |
| C8 | N13 | C14 | 126.5° | 120.0° |
| C8 | N13 | H13 | 121.3° | 120.0° |
| C9 | C10 | O11 | 119.7° | 120.0° |
| C9 | C10 | O12 | 122.9° | 120.0° |
| O11 | C10 | O12 | 117.4° | 120.0° |
| C10 | O12 | H12 | 122.9° | 119.9° |
| C14 | N13 | H13 | 112.2° | 120.0° |
| N13 | C14 | C15 | 114.5° | 120.0° |
| N13 | C14 | O18 | 126.2° | 120.0° |
| C15 | C14 | O18 | 119.3° | 120.0° |
| C14 | C15 | O16 | 124.7° | 120.0° |
| C14 | C15 | O17 | 117.0° | 120.0° |
| O16 | C15 | O17 | 117.9° | 120.0° |
| C15 | O17 | H17 | 117.0° | 120.0° |
| O20 | C19 | H191 | 113.7° | 109.5° |
| O20 | C19 | H192 | 113.7° | 109.5° |
| C19 | O20 | C21 | 116.2° | 106.8° |
| H191 | C19 | H192 | 96.8° | 109.5° |
| O20 | C21 | C22 | 121.6° | 120.4° |
| O20 | C21 | N25 | 132.0° | 120.3° |
| C22 | C21 | N25 | 106.4° | 119.4° |
| C21 | C22 | C23 | 109.8° | 112.1° |
| C21 | C22 | C26 | 126.0° | 130.5° |
| C21 | N25 | S24 | 121.8° | 105.8° |
| C23 | C22 | C26 | 123.8° | 117.4° |
| C22 | C23 | S24 | 114.3° | 102.8° |
| C22 | C23 | C29 | 116.4° | 122.2° |
| C22 | C26 | C27 | 118.8° | 120.3° |
| C22 | C26 | H26 | 119.9° | 119.9° |
| S24 | C23 | C29 | 128.9° | 134.9° |
| C23 | S24 | N25 | 87.3° | 99.8° |
| C23 | S24 | O30 | 109.8° | 106.8° |
| C23 | S24 | O31 | 110.2° | 106.9° |
| C23 | C29 | C28 | 120.3° | 119.6° |
| C23 | C29 | H29 | 121.0° | 120.2° |
| N25 | S24 | O30 | 110.3° | 106.8° |
| N25 | S24 | O31 | 111.5° | 106.9° |
| O30 | S24 | O31 | 122.3° | 126.6° |
| C27 | C26 | H26 | 121.3° | 119.9° |
| C26 | C27 | C28 | 119.2° | 121.0° |
| C26 | C27 | H27 | 120.3° | 119.5° |
| C28 | C27 | H27 | 120.5° | 119.5° |
| C27 | C28 | C29 | 120.8° | 119.5° |
| C27 | C28 | H28 | 120.0° | 120.3° |
| C29 | C28 | H28 | 119.2° | 120.2° |
| C28 | C29 | H29 | 118.6° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C19 | 113.7° | 119.9° |
| O1 | C2 | C3 | H2 | 124.6° | 119.8° |
| O1 | C2 | C19 | H2 | 124.3° | 120.5° |
| O1 | C2 | C3 | C4 | 6.8° | 18.2° |
| O1 | C2 | C3 | S7 | 166.3° | 161.6° |
| C2 | O1 | C6 | C5 | 63.5° | 76.3° |
| C2 | O1 | C6 | H61 | 61.8° | 163.5° |
| C2 | O1 | C6 | H62 | 171.2° | 43.9° |
| O1 | C2 | C19 | O20 | 54.0° | 60.9° |
| O1 | C2 | C19 | H191 | 179.3° | 59.2° |
| O1 | C2 | C19 | H192 | 71.3° | 179.2° |
| C6 | O1 | C2 | C3 | 27.3° | 54.3° |
| C6 | O1 | C2 | C19 | 148.6° | 174.0° |
| C6 | O1 | C2 | H2 | 90.2° | 65.5° |
| O1 | C6 | C5 | C4 | 58.8° | 53.1° |
| O1 | C6 | C5 | H61 | 125.3° | 120.3° |
| O1 | C6 | C5 | H62 | 125.3° | 120.2° |
| O1 | C6 | C5 | H51 | 66.5° | 66.3° |
| O1 | C6 | C5 | H52 | 175.9° | 172.6° |
| O1 | C6 | H61 | H62 | 117.4° | 119.6° |
| C3 | C2 | C19 | H2 | 117.7° | 120.4° |
| C2 | C3 | C4 | S7 | 173.4° | 179.9° |
| C2 | C3 | C4 | C5 | 4.0° | 0.4° |
| C2 | C3 | C4 | C9 | 175.6° | 180.0° |
| C2 | C3 | S7 | C8 | 174.1° | 179.7° |
| C3 | C2 | C19 | O20 | 172.0° | 180.0° |
| C3 | C2 | C19 | H191 | 62.7° | 60.0° |
| C3 | C2 | C19 | H192 | 46.7° | 60.1° |
| C19 | C2 | C3 | C4 | 106.9° | 138.1° |
| C19 | C2 | C3 | S7 | 80.1° | 41.7° |
| C2 | C19 | O20 | H191 | 125.3° | 120.0° |
| C2 | C19 | O20 | H192 | 125.3° | 119.9° |
| C2 | C19 | H191 | H192 | 119.6° | 120.0° |
| C2 | C19 | O20 | C21 | 73.1° | 180.0° |
| H2 | C2 | C3 | C4 | 131.4° | 101.5° |
| H2 | C2 | C3 | S7 | 41.7° | 78.7° |
| H2 | C2 | C19 | O20 | 70.3° | 59.6° |
| H2 | C2 | C19 | H191 | 55.0° | 179.6° |
| H2 | C2 | C19 | H192 | 164.5° | 60.3° |
| C3 | C4 | C5 | C9 | 170.6° | 179.6° |
| C3 | C4 | C5 | C6 | 27.5° | 15.7° |
| C3 | C4 | C5 | H51 | 97.8° | 103.7° |
| C3 | C4 | C5 | H52 | 152.7° | 135.2° |
| C4 | C3 | S7 | C8 | 0.4° | 0.1° |
| C3 | C4 | C9 | C8 | 3.3° | 0.5° |
| C3 | C4 | C9 | C10 | 174.9° | 179.9° |
| S7 | C3 | C4 | C5 | 169.5° | 179.8° |
| S7 | C3 | C4 | C9 | 2.2° | 0.1° |
| C3 | S7 | C8 | C9 | 1.8° | 0.3° |
| C3 | S7 | C8 | N13 | 178.9° | 180.0° |
| C4 | C5 | C6 | H51 | 125.3° | 119.4° |
| C4 | C5 | C6 | H52 | 125.2° | 119.5° |
| C4 | C5 | H51 | H52 | 120.3° | 121.2° |
| C4 | C5 | C6 | H61 | 66.5° | 173.4° |
| C4 | C5 | C6 | H62 | 175.9° | 67.1° |
| C5 | C4 | C9 | C8 | 168.0° | 179.9° |
| C5 | C4 | C9 | C10 | 13.8° | 0.3° |
| C9 | C4 | C5 | C6 | 143.1° | 163.9° |
| C9 | C4 | C5 | H51 | 91.6° | 76.7° |
| C9 | C4 | C5 | H52 | 17.9° | 44.4° |
| C4 | C9 | C8 | S7 | 3.1° | 0.5° |
| C4 | C9 | C8 | C10 | 178.3° | 179.7° |
| C4 | C9 | C8 | N13 | 179.8° | 179.8° |
| C4 | C9 | C10 | O11 | 21.9° | 90.1° |
| C4 | C9 | C10 | O12 | 157.6° | 90.0° |
| C6 | C5 | H51 | H52 | 120.3° | 121.1° |
| C5 | C6 | H61 | H62 | 117.5° | 119.5° |
| H51 | C5 | C6 | H61 | 168.3° | 54.0° |
| H51 | C5 | C6 | H62 | 58.8° | 173.5° |
| H52 | C5 | C6 | H61 | 58.8° | 67.1° |
| H52 | C5 | C6 | H62 | 50.7° | 52.3° |
| S7 | C8 | C9 | N13 | 177.1° | 179.7° |
| S7 | C8 | C9 | C10 | 175.2° | 179.8° |
| S7 | C8 | N13 | C14 | 7.9° | 0.0° |
| S7 | C8 | N13 | H13 | 172.1° | 179.9° |
| C8 | C9 | C10 | O11 | 156.0° | 90.3° |
| C8 | C9 | C10 | O12 | 24.5° | 89.7° |
| C9 | C8 | N13 | C14 | 169.1° | 179.7° |
| C9 | C8 | N13 | H13 | 10.9° | 0.2° |
| N13 | C8 | C9 | C10 | 1.9° | 0.1° |
| C8 | N13 | C14 | H13 | 180.0° | 179.9° |
| C8 | N13 | C14 | C15 | 176.1° | 180.0° |
| C8 | N13 | C14 | O18 | 7.1° | 0.0° |
| C9 | C10 | O11 | O12 | 179.5° | 180.0° |
| C9 | C10 | O12 | H12 | 180.0° | 180.0° |
| O11 | C10 | O12 | H12 | 0.5° | 0.0° |
| N13 | C14 | C15 | O18 | 177.0° | 179.9° |
| N13 | C14 | C15 | O16 | 143.4° | 0.0° |
| N13 | C14 | C15 | O17 | 43.9° | 180.0° |
| H13 | N13 | C14 | C15 | 3.9° | 0.1° |
| H13 | N13 | C14 | O18 | 172.9° | 179.9° |
| C14 | C15 | O16 | O17 | 172.7° | 180.0° |
| C14 | C15 | O17 | H17 | 180.0° | 180.0° |
| O18 | C14 | C15 | O16 | 39.6° | 179.9° |
| O18 | C14 | C15 | O17 | 133.1° | 0.1° |
| O16 | C15 | O17 | H17 | 6.7° | 0.0° |
| O20 | C19 | H191 | H192 | 119.6° | 120.0° |
| C19 | O20 | C21 | C22 | 173.7° | 179.7° |
| C19 | O20 | C21 | N25 | 5.3° | 0.0° |
| H191 | C19 | O20 | C21 | 52.1° | 60.0° |
| H192 | C19 | O20 | C21 | 161.6° | 60.0° |
| O20 | C21 | C22 | N25 | 179.2° | 179.7° |
| O20 | C21 | C22 | C23 | 174.8° | 179.8° |
| O20 | C21 | C22 | C26 | 1.2° | 0.7° |
| O20 | C21 | N25 | S24 | 175.4° | 180.0° |
| C21 | C22 | C23 | C26 | 173.8° | 179.2° |
| C21 | C22 | C23 | S24 | 4.8° | 0.4° |
| C21 | C22 | C23 | C29 | 179.0° | 179.8° |
| C22 | C21 | N25 | S24 | 5.5° | 0.3° |
| C21 | C22 | C26 | C27 | 179.3° | 179.6° |
| C21 | C22 | C26 | H26 | 0.7° | 0.7° |
| N25 | C21 | C22 | C23 | 6.0° | 0.5° |
| N25 | C21 | C22 | C26 | 179.6° | 179.6° |
| C21 | N25 | S24 | C23 | 2.6° | 0.0° |
| C21 | N25 | S24 | O30 | 107.6° | 111.0° |
| C21 | N25 | S24 | O31 | 113.2° | 111.1° |
| C22 | C23 | S24 | C29 | 173.3° | 179.8° |
| C22 | C23 | S24 | N25 | 1.5° | 0.2° |
| C22 | C23 | S24 | O30 | 112.2° | 111.3° |
| C22 | C23 | S24 | O31 | 110.4° | 110.9° |
| C23 | C22 | C26 | C27 | 8.0° | 0.6° |
| C23 | C22 | C26 | H26 | 172.0° | 179.7° |
| C22 | C23 | C29 | C28 | 5.9° | 0.3° |
| C22 | C23 | C29 | H29 | 174.2° | 179.7° |
| C26 | C22 | C23 | S24 | 178.5° | 179.6° |
| C26 | C22 | C23 | C29 | 7.2° | 0.6° |
| C22 | C26 | C27 | H26 | 180.0° | 179.7° |
| C22 | C26 | C27 | C28 | 7.0° | 0.3° |
| C22 | C26 | C27 | H27 | 173.0° | 179.6° |
| C23 | S24 | N25 | O30 | 110.2° | 111.0° |
| C23 | S24 | N25 | O31 | 110.6° | 111.1° |
| C23 | S24 | O30 | O31 | 131.4° | 127.0° |
| S24 | C23 | C29 | C28 | 179.1° | 180.0° |
| S24 | C23 | C29 | H29 | 0.9° | 0.0° |
| C29 | C23 | S24 | N25 | 174.9° | 180.0° |
| C29 | C23 | S24 | O30 | 74.5° | 69.0° |
| C29 | C23 | S24 | O31 | 63.0° | 68.9° |
| C23 | C29 | C28 | C27 | 5.5° | 0.0° |
| C23 | C29 | C28 | H29 | 180.0° | 180.0° |
| C23 | C29 | C28 | H28 | 174.4° | 180.0° |
| N25 | S24 | O30 | O31 | 134.0° | 126.9° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 6.0° | 0.0° |
| C26 | C27 | C28 | H28 | 173.9° | 180.0° |
| H26 | C26 | C27 | C28 | 173.0° | 180.0° |
| H26 | C26 | C27 | H27 | 7.0° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | H29 | 174.5° | 180.0° |
| H27 | C27 | C28 | C29 | 173.9° | 179.9° |
| H27 | C27 | C28 | H28 | 6.1° | 0.1° |
| H28 | C28 | C29 | H29 | 5.6° | 0.0° |
