M9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | doub | 1.21Å | 1.26Å | |
| O01 | C02 | doub | 1.22Å | 1.20Å | |
| C13 | O15 | sing | 1.34Å | 1.26Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| O27 | S25 | doub | 1.42Å | 1.46Å | |
| C02 | C09 | sing | 1.41Å | 1.52Å | |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| S25 | C16 | sing | 1.81Å | 1.81Å | |
| S25 | O26 | sing | 1.52Å | 1.46Å | |
| C10 | C09 | doub | 1.35Å | 1.32Å | |
| C10 | N11 | sing | 1.37Å | 1.46Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | N19 | sing | 1.47Å | 1.47Å | |
| N19 | N20 | sing | 1.29Å | 1.33Å | Aromatic |
| N19 | C24 | sing | 1.35Å | 1.34Å | Aromatic |
| N20 | N21 | doub | 1.29Å | 1.33Å | Aromatic |
| C24 | C23 | doub | 1.35Å | 1.44Å | Aromatic |
| N21 | C23 | sing | 1.34Å | 1.33Å | Aromatic |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C09 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| O15 | H16 | sing | 0.97Å | 0.95Å | |
| C02 | O1 | sing | 1.35Å | 32.18Å | |
| O1 | H1 | sing | 0.97Å | 0.00Å | |
| O26 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | O15 | 119.3° | 120.0° |
| O14 | C13 | C12 | 119.7° | 120.0° |
| O01 | C02 | C09 | 119.4° | 120.0° |
| O01 | C02 | O1 | 12.9° | 120.0° |
| O15 | C13 | C12 | 121.0° | 120.0° |
| C13 | O15 | H16 | 109.5° | 117.0° |
| C13 | C12 | N11 | 108.1° | 109.5° |
| C13 | C12 | C16 | 114.1° | 109.5° |
| C13 | C12 | H4 | 108.0° | 109.5° |
| O27 | S25 | C16 | 111.0° | 109.5° |
| O27 | S25 | O26 | 101.7° | 103.0° |
| C02 | C09 | C10 | 116.3° | 120.0° |
| C02 | C09 | H2 | 121.8° | 120.0° |
| C09 | C02 | O1 | 130.9° | 120.0° |
| N11 | C12 | C16 | 109.8° | 109.5° |
| C12 | N11 | C10 | 118.4° | 120.0° |
| N11 | C12 | H4 | 108.8° | 109.5° |
| C12 | N11 | H15 | 107.2° | 120.0° |
| C12 | C16 | S25 | 108.8° | 109.5° |
| C12 | C16 | C18 | 108.9° | 109.5° |
| C12 | C16 | C17 | 109.2° | 109.5° |
| C16 | C12 | H4 | 107.9° | 109.4° |
| C16 | S25 | O26 | 110.8° | 103.0° |
| S25 | C16 | C18 | 108.9° | 109.5° |
| S25 | C16 | C17 | 108.0° | 109.4° |
| S25 | O26 | H17 | 109.5° | 114.1° |
| C09 | C10 | N11 | 122.5° | 120.0° |
| C10 | C09 | H2 | 121.9° | 120.0° |
| C09 | C10 | H3 | 118.8° | 120.0° |
| N11 | C10 | H3 | 118.8° | 120.0° |
| C10 | N11 | H15 | 107.2° | 120.0° |
| C18 | C16 | C17 | 112.9° | 109.4° |
| C16 | C18 | N19 | 115.9° | 109.5° |
| C16 | C18 | H8 | 107.8° | 109.4° |
| C16 | C18 | H9 | 107.8° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.6° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C18 | N19 | N20 | 128.0° | 125.8° |
| C18 | N19 | C24 | 123.8° | 125.9° |
| N19 | C18 | H8 | 107.9° | 109.5° |
| N19 | C18 | H9 | 107.9° | 109.4° |
| N20 | N19 | C24 | 108.2° | 108.3° |
| N19 | N20 | N21 | 110.7° | 110.1° |
| N19 | C24 | C23 | 106.4° | 106.2° |
| N19 | C24 | H14 | 126.8° | 126.9° |
| N20 | N21 | C23 | 108.9° | 108.9° |
| N20 | N21 | C22 | 125.8° | 125.6° |
| C24 | C23 | N21 | 105.8° | 106.5° |
| C24 | C23 | H13 | 127.1° | 126.7° |
| C23 | C24 | H14 | 126.8° | 126.9° |
| C23 | N21 | C22 | 125.3° | 125.5° |
| N21 | C23 | H13 | 127.1° | 126.8° |
| N21 | C22 | H10 | 109.5° | 109.5° |
| N21 | C22 | H11 | 109.5° | 109.5° |
| N21 | C22 | H12 | 109.5° | 109.4° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| C02 | O1 | H1 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | O15 | C12 | 179.2° | 179.9° |
| O14 | C13 | C12 | N11 | 129.7° | 26.7° |
| O14 | C13 | C12 | C16 | 107.9° | 93.3° |
| O14 | C13 | C12 | H4 | 12.1° | 146.7° |
| O14 | C13 | O15 | H16 | 0.0° | 0.1° |
| O01 | C02 | C09 | O1 | 7.4° | 179.7° |
| O01 | C02 | C09 | C10 | 34.0° | 0.3° |
| O01 | C02 | C09 | H2 | 146.0° | 179.7° |
| O01 | C02 | O1 | H1 | 90.0° | 0.3° |
| O15 | C13 | C12 | N11 | 49.5° | 153.2° |
| O15 | C13 | C12 | C16 | 72.9° | 86.8° |
| O15 | C13 | C12 | H4 | 167.0° | 33.2° |
| C13 | C12 | N11 | C16 | 125.0° | 120.0° |
| C13 | C12 | N11 | H4 | 117.1° | 120.1° |
| C13 | C12 | C16 | H4 | 120.1° | 120.1° |
| C13 | C12 | C16 | S25 | 79.0° | 178.5° |
| C13 | C12 | N11 | C10 | 108.2° | 85.0° |
| C13 | C12 | C16 | C18 | 39.6° | 58.5° |
| C13 | C12 | C16 | C17 | 163.3° | 61.5° |
| C13 | C12 | N11 | H15 | 130.5° | 94.9° |
| C12 | C13 | O15 | H16 | 179.2° | 180.0° |
| O27 | S25 | C16 | C12 | 58.6° | 49.1° |
| O27 | S25 | C16 | O26 | 112.3° | 109.1° |
| O27 | S25 | C16 | C18 | 60.0° | 169.1° |
| O27 | S25 | C16 | C17 | 177.1° | 71.0° |
| O27 | S25 | O26 | H17 | 0.0° | 66.1° |
| C02 | C09 | C10 | H2 | 180.0° | 180.0° |
| C02 | C09 | C10 | N11 | 179.0° | 179.9° |
| C02 | C09 | C10 | H3 | 1.0° | 0.0° |
| C09 | C02 | O1 | H1 | 90.0° | 180.0° |
| N11 | C12 | C16 | H4 | 118.4° | 119.9° |
| N11 | C12 | C16 | S25 | 159.5° | 61.5° |
| C12 | N11 | C10 | C09 | 148.3° | 180.0° |
| C12 | N11 | C10 | H15 | 121.3° | 179.9° |
| N11 | C12 | C16 | C18 | 81.9° | 178.5° |
| N11 | C12 | C16 | C17 | 41.8° | 58.5° |
| C12 | N11 | C10 | H3 | 31.7° | 0.1° |
| C12 | C16 | S25 | C18 | 118.6° | 120.0° |
| C12 | C16 | S25 | C17 | 118.5° | 120.0° |
| C12 | C16 | S25 | O26 | 170.8° | 60.0° |
| C16 | C12 | N11 | C10 | 126.8° | 155.0° |
| C12 | C16 | C18 | C17 | 121.5° | 120.0° |
| C12 | C16 | C18 | N19 | 148.5° | 179.2° |
| C12 | C16 | C17 | H5 | 180.0° | 60.0° |
| C12 | C16 | C17 | H6 | 60.0° | 180.0° |
| C12 | C16 | C17 | H7 | 60.0° | 60.0° |
| C12 | C16 | C18 | H8 | 90.5° | 60.8° |
| C12 | C16 | C18 | H9 | 27.6° | 59.2° |
| C16 | C12 | N11 | H15 | 5.5° | 25.1° |
| S25 | C16 | C18 | C17 | 119.9° | 119.9° |
| S25 | C16 | C18 | N19 | 92.9° | 60.7° |
| S25 | C16 | C12 | H4 | 41.1° | 58.4° |
| S25 | C16 | C17 | H5 | 61.8° | 60.1° |
| S25 | C16 | C17 | H6 | 178.2° | 60.0° |
| S25 | C16 | C17 | H7 | 58.3° | 180.0° |
| S25 | C16 | C18 | H8 | 28.0° | 59.3° |
| S25 | C16 | C18 | H9 | 146.2° | 179.3° |
| C16 | S25 | O26 | H17 | 118.0° | 180.0° |
| O26 | S25 | C16 | C18 | 52.2° | 60.0° |
| O26 | S25 | C16 | C17 | 70.7° | 180.0° |
| C09 | C10 | N11 | H3 | 180.0° | 179.9° |
| C09 | C10 | N11 | H15 | 90.4° | 0.1° |
| C10 | C09 | C02 | O1 | 41.4° | 180.0° |
| N11 | C10 | C09 | H2 | 1.0° | 0.0° |
| C10 | N11 | C12 | H4 | 8.9° | 35.1° |
| C16 | C18 | N19 | H8 | 120.9° | 120.0° |
| C16 | C18 | N19 | H9 | 120.9° | 120.0° |
| C16 | C18 | N19 | N20 | 28.9° | 55.0° |
| C16 | C18 | N19 | C24 | 152.9° | 125.0° |
| C18 | C16 | C12 | H4 | 159.7° | 61.6° |
| C18 | C16 | C17 | H5 | 58.7° | 180.0° |
| C18 | C16 | C17 | H6 | 61.3° | 60.0° |
| C18 | C16 | C17 | H7 | 178.7° | 60.1° |
| C16 | C18 | H8 | H9 | 117.1° | 120.0° |
| C17 | C16 | C18 | N19 | 27.0° | 59.2° |
| C17 | C16 | C12 | H4 | 76.6° | 178.4° |
| C16 | C17 | H5 | H6 | 120.0° | 120.1° |
| C16 | C17 | H5 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C17 | C16 | C18 | H8 | 148.0° | 179.2° |
| C17 | C16 | C18 | H9 | 93.9° | 60.8° |
| C18 | N19 | N20 | C24 | 178.4° | 180.0° |
| C18 | N19 | N20 | N21 | 179.3° | 179.7° |
| C18 | N19 | C24 | C23 | 179.3° | 180.0° |
| N19 | C18 | H8 | H9 | 117.1° | 120.0° |
| C18 | N19 | C24 | H14 | 0.7° | 0.0° |
| N20 | N19 | C24 | C23 | 0.8° | 0.0° |
| N19 | N20 | N21 | C23 | 0.7° | 0.5° |
| N19 | N20 | N21 | C22 | 179.3° | 180.0° |
| N20 | N19 | C18 | H8 | 92.0° | 175.0° |
| N20 | N19 | C18 | H9 | 149.9° | 65.0° |
| N20 | N19 | C24 | H14 | 179.2° | 180.0° |
| C24 | N19 | N20 | N21 | 1.0° | 0.3° |
| N19 | C24 | C23 | H14 | 180.0° | 180.0° |
| N19 | C24 | C23 | N21 | 0.4° | 0.3° |
| C24 | N19 | C18 | H8 | 86.2° | 5.0° |
| C24 | N19 | C18 | H9 | 32.0° | 115.0° |
| N19 | C24 | C23 | H13 | 179.6° | 180.0° |
| N20 | N21 | C23 | C24 | 0.1° | 0.5° |
| N20 | N21 | C23 | C22 | 180.0° | 179.5° |
| N20 | N21 | C22 | H10 | 0.0° | 90.0° |
| N20 | N21 | C22 | H11 | 120.0° | 150.0° |
| N20 | N21 | C22 | H12 | 120.0° | 30.0° |
| N20 | N21 | C23 | H13 | 179.8° | 179.8° |
| C24 | C23 | N21 | H13 | 180.0° | 179.7° |
| C24 | C23 | N21 | C22 | 179.9° | 180.0° |
| C23 | N21 | C22 | H10 | 180.0° | 90.6° |
| C23 | N21 | C22 | H11 | 60.0° | 29.5° |
| C23 | N21 | C22 | H12 | 60.0° | 149.5° |
| N21 | C23 | C24 | H14 | 179.6° | 179.7° |
| N21 | C22 | H10 | H11 | 120.0° | 120.1° |
| N21 | C22 | H10 | H12 | 120.0° | 119.9° |
| N21 | C22 | H11 | H12 | 120.0° | 120.0° |
| C22 | N21 | C23 | H13 | 0.1° | 0.3° |
| H2 | C09 | C10 | H3 | 179.0° | 179.9° |
| H2 | C09 | C02 | O1 | 138.7° | 0.0° |
| H3 | C10 | N11 | H15 | 89.6° | 180.0° |
| H4 | C12 | N11 | H15 | 112.4° | 145.0° |
| H5 | C17 | H6 | H7 | 120.0° | 119.9° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C23 | C24 | H14 | 0.4° | 0.0° |
