DW1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | trip | 1.43Å | 1.15Å | |
| RU | C10 | sing | 1.99Å | 1.86Å | |
| C13 | RU | sing | 1.99Å | 2.17Å | |
| RU | N20 | sing | 1.95Å | 2.15Å | |
| RU | N18 | sing | 1.97Å | 2.13Å | |
| C13 | C12 | sing | 1.51Å | 1.41Å | |
| C12 | C17 | doub | 1.33Å | 1.40Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.51Å | 1.40Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C16 | doub | 1.33Å | 1.39Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.47Å | 1.40Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | N20 | sing | 1.31Å | 1.36Å | |
| N20 | C7 | sing | 1.41Å | 1.39Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.39Å | 1.41Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N18 | C22 | doub | 1.21Å | 1.29Å | |
| N18 | C21 | sing | 1.41Å | 1.28Å | |
| C23 | C22 | sing | 1.39Å | 1.40Å | |
| C22 | C27 | sing | 1.42Å | 1.40Å | |
| C27 | C26 | sing | 1.39Å | 1.40Å | |
| C27 | C28 | doub | 1.46Å | 1.45Å | |
| C25 | C26 | doub | 1.39Å | 1.41Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.39Å | 1.41Å | |
| C25 | O15 | sing | 1.36Å | 1.37Å | |
| C23 | C24 | doub | 1.39Å | 1.41Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C21 | C28 | sing | 1.38Å | 1.38Å | |
| C28 | C29 | sing | 1.40Å | 1.41Å | |
| C21 | C7 | doub | 1.35Å | 1.38Å | |
| C7 | C3 | sing | 1.44Å | 1.41Å | |
| C3 | C2 | sing | 1.45Å | 1.42Å | |
| C29 | C2 | doub | 1.43Å | 1.42Å | |
| C29 | C30 | sing | 1.46Å | 1.40Å | |
| C2 | C1 | sing | 1.41Å | 1.40Å | |
| C30 | O8 | doub | 1.22Å | 1.21Å | |
| C30 | N19 | sing | 1.35Å | 1.36Å | |
| C1 | N19 | sing | 1.34Å | 1.38Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C1 | O9 | doub | 1.22Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | RU | 176.6° | 109.5° |
| C10 | RU | C13 | 92.1° | 111.9° |
| C10 | RU | N20 | 91.0° | 112.3° |
| C10 | RU | N18 | 90.3° | 112.3° |
| C13 | RU | N20 | 124.6° | 112.3° |
| C13 | RU | N18 | 158.6° | 112.4° |
| RU | C13 | C12 | 71.6° | 110.4° |
| RU | C13 | C14 | 72.7° | 110.3° |
| RU | C13 | H13 | 111.8° | 110.3° |
| N20 | RU | N18 | 76.6° | 94.5° |
| RU | N20 | C6 | 129.1° | 139.2° |
| RU | N20 | C7 | 112.6° | 98.4° |
| RU | N18 | C22 | 137.1° | 116.5° |
| RU | N18 | C21 | 113.5° | 94.6° |
| C13 | C12 | C17 | 107.6° | 106.8° |
| C13 | C12 | H12 | 126.2° | 126.6° |
| C12 | C13 | C14 | 108.3° | 105.1° |
| C12 | C13 | H13 | 125.1° | 110.3° |
| C17 | C12 | H12 | 126.2° | 126.6° |
| C12 | C17 | C16 | 107.8° | 110.6° |
| C12 | C17 | H17 | 126.1° | 124.7° |
| C14 | C13 | H13 | 125.4° | 110.4° |
| C13 | C14 | C16 | 107.7° | 106.8° |
| C13 | C14 | H14 | 126.1° | 126.6° |
| C16 | C14 | H14 | 126.2° | 126.6° |
| C14 | C16 | C17 | 108.6° | 110.6° |
| C14 | C16 | H16 | 125.7° | 124.7° |
| C17 | C16 | H16 | 125.7° | 124.7° |
| C16 | C17 | H17 | 126.1° | 124.7° |
| C6 | N20 | C7 | 118.4° | 122.4° |
| N20 | C6 | C5 | 119.2° | 117.2° |
| N20 | C6 | H6 | 120.4° | 121.3° |
| N20 | C7 | C21 | 115.1° | 120.3° |
| N20 | C7 | C3 | 125.1° | 121.0° |
| C5 | C6 | H6 | 120.4° | 121.4° |
| C6 | C5 | C4 | 122.5° | 123.0° |
| C6 | C5 | H5 | 118.8° | 118.4° |
| C4 | C5 | H5 | 118.8° | 118.5° |
| C5 | C4 | C3 | 118.5° | 121.0° |
| C5 | C4 | H4 | 120.7° | 119.5° |
| C3 | C4 | H4 | 120.7° | 119.5° |
| C4 | C3 | C7 | 116.3° | 114.4° |
| C4 | C3 | C2 | 127.0° | 128.6° |
| C22 | N18 | C21 | 109.4° | 108.2° |
| N18 | C22 | C23 | 130.4° | 130.9° |
| N18 | C22 | C27 | 110.3° | 109.7° |
| N18 | C21 | C28 | 113.1° | 109.7° |
| N18 | C21 | C7 | 122.2° | 125.0° |
| C23 | C22 | C27 | 119.3° | 119.3° |
| C22 | C23 | C24 | 119.4° | 118.1° |
| C22 | C23 | H23 | 120.3° | 120.9° |
| C22 | C27 | C26 | 121.8° | 121.8° |
| C22 | C27 | C28 | 104.4° | 106.5° |
| C26 | C27 | C28 | 133.8° | 131.4° |
| C27 | C26 | C25 | 119.2° | 117.2° |
| C27 | C26 | H26 | 120.4° | 121.4° |
| C27 | C28 | C21 | 102.8° | 100.7° |
| C27 | C28 | C29 | 140.0° | 142.6° |
| C25 | C26 | H26 | 120.4° | 121.4° |
| C26 | C25 | C24 | 118.9° | 121.1° |
| C26 | C25 | O15 | 122.8° | 119.5° |
| C24 | C25 | O15 | 118.3° | 119.4° |
| C25 | C24 | C23 | 121.3° | 122.1° |
| C25 | C24 | H24 | 119.3° | 119.0° |
| C25 | O15 | HO15 | 109.5° | 114.0° |
| C23 | C24 | H24 | 119.3° | 118.9° |
| C24 | C23 | H23 | 120.3° | 121.0° |
| C21 | C28 | C29 | 117.1° | 116.7° |
| C28 | C21 | C7 | 124.7° | 123.9° |
| C28 | C29 | C2 | 119.7° | 119.9° |
| C28 | C29 | C30 | 133.0° | 134.7° |
| C21 | C7 | C3 | 119.7° | 118.6° |
| C7 | C3 | C2 | 116.8° | 117.0° |
| C3 | C2 | C29 | 122.0° | 119.6° |
| C3 | C2 | C1 | 132.6° | 134.3° |
| C2 | C29 | C30 | 107.3° | 105.4° |
| C29 | C2 | C1 | 105.4° | 106.1° |
| C29 | C30 | O8 | 127.8° | 126.1° |
| C29 | C30 | N19 | 109.6° | 107.8° |
| C2 | C1 | N19 | 110.4° | 110.0° |
| C2 | C1 | O9 | 127.2° | 125.0° |
| O8 | C30 | N19 | 122.5° | 126.1° |
| C30 | N19 | C1 | 107.2° | 110.8° |
| C30 | N19 | HN19 | 126.4° | 124.6° |
| C1 | N19 | HN19 | 126.4° | 124.6° |
| N19 | C1 | O9 | 122.4° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | RU | C13 | 32.7° | 67.4° |
| O11 | C10 | RU | N20 | 92.0° | 60.0° |
| O11 | C10 | RU | N18 | 168.7° | 165.1° |
| C10 | RU | C13 | N20 | 92.7° | 127.4° |
| C10 | RU | C13 | N18 | 96.3° | 127.5° |
| C10 | RU | N20 | N18 | 90.1° | 116.3° |
| C10 | RU | C13 | C12 | 114.9° | 60.0° |
| C10 | RU | C13 | C14 | 128.2° | 55.7° |
| C10 | RU | C13 | H13 | 6.3° | 177.9° |
| C10 | RU | N20 | C6 | 89.7° | 45.3° |
| C10 | RU | N20 | C7 | 90.7° | 136.4° |
| C10 | RU | N18 | C22 | 90.2° | 107.4° |
| C10 | RU | N18 | C21 | 91.9° | 139.6° |
| C13 | RU | N20 | N18 | 176.6° | 116.5° |
| RU | C13 | C12 | C14 | 63.8° | 118.9° |
| RU | C13 | C12 | H13 | 104.2° | 122.1° |
| RU | C13 | C12 | C17 | 64.6° | 118.9° |
| RU | C13 | C12 | H12 | 115.4° | 61.3° |
| RU | C13 | C14 | H13 | 104.8° | 122.2° |
| RU | C13 | C14 | C16 | 63.9° | 118.9° |
| RU | C13 | C14 | H14 | 116.1° | 61.0° |
| C13 | RU | N20 | C6 | 3.6° | 81.9° |
| C13 | RU | N20 | C7 | 176.1° | 96.5° |
| C13 | RU | N18 | C22 | 6.5° | 19.9° |
| C13 | RU | N18 | C21 | 171.4° | 93.1° |
| N20 | RU | C13 | C12 | 152.4° | 67.4° |
| N20 | RU | C13 | C14 | 35.6° | 176.9° |
| N20 | RU | C13 | H13 | 86.4° | 54.7° |
| RU | N20 | C6 | C7 | 179.6° | 178.1° |
| RU | N20 | C6 | C5 | 180.0° | 170.0° |
| RU | N20 | C6 | H6 | 0.0° | 9.9° |
| N20 | RU | N18 | C22 | 178.9° | 136.3° |
| N20 | RU | N18 | C21 | 1.0° | 23.3° |
| RU | N20 | C7 | C21 | 0.1° | 11.0° |
| RU | N20 | C7 | C3 | 179.8° | 166.9° |
| N18 | RU | C13 | C12 | 18.6° | 172.5° |
| N18 | RU | C13 | C14 | 135.4° | 71.8° |
| N18 | RU | C13 | H13 | 102.7° | 50.4° |
| N18 | RU | N20 | C6 | 179.8° | 161.6° |
| N18 | RU | N20 | C7 | 0.6° | 20.0° |
| RU | N18 | C22 | C21 | 177.9° | 104.9° |
| RU | N18 | C22 | C23 | 1.2° | 54.2° |
| RU | N18 | C22 | C27 | 179.0° | 127.5° |
| RU | N18 | C21 | C28 | 179.8° | 143.2° |
| RU | N18 | C21 | C7 | 1.4° | 24.1° |
| C13 | C12 | C17 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | H13 | 168.0° | 118.9° |
| C12 | C13 | C14 | C16 | 0.8° | 0.0° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| C13 | C12 | C17 | C16 | 0.4° | 0.0° |
| C13 | C12 | C17 | H17 | 179.6° | 179.8° |
| C17 | C12 | C13 | C14 | 0.7° | 0.1° |
| C17 | C12 | C13 | H13 | 168.7° | 119.0° |
| C12 | C17 | C16 | C14 | 0.0° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C12 | C17 | C16 | H16 | 180.0° | 180.0° |
| H12 | C12 | C13 | C14 | 179.3° | 179.8° |
| H12 | C12 | C13 | H13 | 11.3° | 60.9° |
| H12 | C12 | C17 | C16 | 179.6° | 179.8° |
| H12 | C12 | C17 | H17 | 0.4° | 0.0° |
| C13 | C14 | C16 | H14 | 180.0° | 180.0° |
| C13 | C14 | C16 | C17 | 0.5° | 0.0° |
| C13 | C14 | C16 | H16 | 179.5° | 180.0° |
| H13 | C13 | C14 | C16 | 168.7° | 118.9° |
| H13 | C13 | C14 | H14 | 11.3° | 61.1° |
| C14 | C16 | C17 | H16 | 180.0° | 180.0° |
| C14 | C16 | C17 | H17 | 179.9° | 179.8° |
| H14 | C14 | C16 | C17 | 179.5° | 180.0° |
| H14 | C14 | C16 | H16 | 0.5° | 0.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.2° |
| N20 | C6 | C5 | H6 | 180.0° | 179.9° |
| N20 | C6 | C5 | C4 | 0.1° | 1.3° |
| N20 | C6 | C5 | H5 | 179.9° | 178.8° |
| C6 | N20 | C7 | C21 | 179.8° | 170.2° |
| C6 | N20 | C7 | C3 | 0.5° | 11.8° |
| C7 | N20 | C6 | C5 | 0.4° | 8.0° |
| C7 | N20 | C6 | H6 | 179.6° | 172.0° |
| N20 | C7 | C3 | C4 | 0.3° | 7.9° |
| N20 | C7 | C21 | N18 | 0.9° | 10.5° |
| N20 | C7 | C21 | C28 | 179.6° | 155.1° |
| N20 | C7 | C21 | C3 | 179.7° | 178.0° |
| N20 | C7 | C3 | C2 | 179.9° | 170.4° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 1.8° |
| C6 | C5 | C4 | H4 | 179.9° | 178.3° |
| H6 | C6 | C5 | C4 | 179.8° | 178.7° |
| H6 | C6 | C5 | H5 | 0.1° | 1.2° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C7 | 0.0° | 1.5° |
| C5 | C4 | C3 | C2 | 179.5° | 176.5° |
| H5 | C5 | C4 | C3 | 179.9° | 178.1° |
| H5 | C5 | C4 | H4 | 0.1° | 1.8° |
| C4 | C3 | C7 | C21 | 180.0° | 174.1° |
| C4 | C3 | C7 | C2 | 179.5° | 178.3° |
| C4 | C3 | C2 | C29 | 179.8° | 174.0° |
| C4 | C3 | C2 | C1 | 0.3° | 5.8° |
| H4 | C4 | C3 | C7 | 180.0° | 178.4° |
| H4 | C4 | C3 | C2 | 0.5° | 3.6° |
| N18 | C22 | C23 | C27 | 179.8° | 178.2° |
| N18 | C22 | C27 | C26 | 179.8° | 171.6° |
| N18 | C22 | C27 | C28 | 0.4° | 14.5° |
| N18 | C22 | C23 | C24 | 179.7° | 173.4° |
| N18 | C22 | C23 | H23 | 0.3° | 6.6° |
| C22 | N18 | C21 | C28 | 1.3° | 23.3° |
| C22 | N18 | C21 | C7 | 179.9° | 144.0° |
| C21 | N18 | C22 | C23 | 179.2° | 159.1° |
| C21 | N18 | C22 | C27 | 1.0° | 22.5° |
| N18 | C21 | C28 | C27 | 1.0° | 12.7° |
| N18 | C21 | C28 | C7 | 178.8° | 167.4° |
| N18 | C21 | C28 | C29 | 179.2° | 167.8° |
| N18 | C21 | C7 | C3 | 178.8° | 171.5° |
| C23 | C22 | C27 | C26 | 0.0° | 7.0° |
| C23 | C22 | C27 | C28 | 179.8° | 166.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.4° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.6° |
| C22 | C27 | C26 | C28 | 179.7° | 172.3° |
| C22 | C27 | C26 | C25 | 0.1° | 4.3° |
| C22 | C27 | C26 | H26 | 179.9° | 175.6° |
| C27 | C22 | C23 | C24 | 0.1° | 4.9° |
| C27 | C22 | C23 | H23 | 179.9° | 175.1° |
| C22 | C27 | C28 | C21 | 0.3° | 0.2° |
| C22 | C27 | C28 | C29 | 180.0° | 179.5° |
| C27 | C26 | C25 | H26 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.1° | 0.3° |
| C27 | C26 | C25 | O15 | 179.3° | 179.7° |
| C26 | C27 | C28 | C21 | 179.5° | 173.0° |
| C26 | C27 | C28 | C29 | 0.2° | 6.3° |
| C28 | C27 | C26 | C25 | 179.8° | 168.0° |
| C28 | C27 | C26 | H26 | 0.2° | 12.1° |
| C27 | C28 | C21 | C29 | 179.8° | 179.5° |
| C27 | C28 | C21 | C7 | 179.8° | 154.8° |
| C27 | C28 | C29 | C2 | 179.8° | 167.9° |
| C27 | C28 | C29 | C30 | 0.1° | 12.4° |
| C26 | C25 | C24 | O15 | 179.5° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 2.3° |
| C26 | C25 | C24 | H24 | 179.9° | 177.7° |
| C26 | C25 | O15 | HO15 | 180.0° | 180.0° |
| H26 | C26 | C25 | C24 | 179.9° | 179.8° |
| H26 | C26 | C25 | O15 | 0.7° | 0.3° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | H23 | 180.0° | 179.6° |
| C24 | C25 | O15 | HO15 | 0.5° | 0.0° |
| O15 | C25 | C24 | C23 | 179.4° | 177.7° |
| O15 | C25 | C24 | H24 | 0.6° | 2.4° |
| H24 | C24 | C23 | H23 | 0.0° | 0.4° |
| C28 | C21 | C7 | C3 | 0.1° | 22.9° |
| C21 | C28 | C29 | C2 | 0.2° | 11.4° |
| C21 | C28 | C29 | C30 | 179.8° | 168.4° |
| C29 | C28 | C21 | C7 | 0.4° | 24.8° |
| C28 | C29 | C2 | C3 | 0.4° | 1.9° |
| C28 | C29 | C2 | C30 | 179.9° | 179.8° |
| C28 | C29 | C2 | C1 | 180.0° | 178.2° |
| C28 | C29 | C30 | O8 | 0.3° | 1.5° |
| C28 | C29 | C30 | N19 | 179.9° | 178.5° |
| C21 | C7 | C3 | C2 | 0.4° | 7.6° |
| C7 | C3 | C2 | C29 | 0.7° | 4.0° |
| C7 | C3 | C2 | C1 | 179.8° | 176.2° |
| C3 | C2 | C29 | C1 | 179.6° | 179.9° |
| C3 | C2 | C29 | C30 | 179.7° | 178.3° |
| C3 | C2 | C1 | N19 | 179.7° | 178.4° |
| C3 | C2 | C1 | O9 | 0.2° | 1.5° |
| C2 | C29 | C30 | O8 | 179.8° | 178.8° |
| C2 | C29 | C30 | N19 | 0.0° | 1.3° |
| C29 | C2 | C1 | N19 | 0.1° | 1.4° |
| C29 | C2 | C1 | O9 | 179.8° | 178.6° |
| C30 | C29 | C2 | C1 | 0.0° | 1.6° |
| C29 | C30 | O8 | N19 | 179.8° | 180.0° |
| C29 | C30 | N19 | C1 | 0.1° | 0.4° |
| C29 | C30 | N19 | HN19 | 179.9° | 179.5° |
| C2 | C1 | N19 | C30 | 0.1° | 0.6° |
| C2 | C1 | N19 | O9 | 179.9° | 179.9° |
| C2 | C1 | N19 | HN19 | 179.9° | 179.5° |
| O8 | C30 | N19 | C1 | 179.7° | 179.6° |
| O8 | C30 | N19 | HN19 | 0.3° | 0.5° |
| C30 | N19 | C1 | HN19 | 180.0° | 179.9° |
| C30 | N19 | C1 | O9 | 179.8° | 179.4° |
| HN19 | N19 | C1 | O9 | 0.2° | 0.5° |






