A1JM0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.44Å | |
| N2 | C3 | sing | 1.38Å | 1.34Å | |
| C3 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| N6 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | N10 | doub | 1.30Å | 1.31Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.39Å | Aromatic |
| N8 | C12 | sing | 1.46Å | 1.46Å | |
| C12 | O13 | sing | 1.44Å | 1.41Å | |
| O13 | C14 | sing | 1.44Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | S16 | sing | 1.81Å | 1.81Å | |
| S16 | C17 | sing | 1.76Å | 1.75Å | |
| C17 | N18 | doub | 1.29Å | 1.29Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.37Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | S25 | sing | 1.76Å | 1.73Å | Aromatic |
| C14 | C26 | sing | 1.54Å | 1.53Å | |
| C26 | O27 | sing | 1.43Å | 1.42Å | |
| C26 | C28 | sing | 1.54Å | 1.53Å | |
| C28 | O29 | sing | 1.43Å | 1.42Å | |
| C11 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C28 | C12 | sing | 1.55Å | 1.52Å | |
| C11 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| S25 | C17 | sing | 1.76Å | 1.75Å | Aromatic |
| C24 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 123.2° | 120.0° |
| N2 | C1 | H1A | 109.5° | 109.5° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| N2 | C1 | H1C | 109.5° | 109.4° |
| C1 | N2 | H2 | 105.9° | 120.0° |
| N2 | C3 | N4 | 118.5° | 120.8° |
| N2 | C3 | C11 | 123.1° | 120.7° |
| C3 | N2 | H2 | 105.9° | 120.0° |
| C3 | N4 | C5 | 118.5° | 121.2° |
| N4 | C3 | C11 | 118.3° | 118.5° |
| N4 | C5 | N6 | 128.9° | 122.5° |
| N4 | C5 | H5 | 115.5° | 118.7° |
| C5 | N6 | C7 | 111.2° | 120.6° |
| N6 | C5 | H5 | 115.6° | 118.8° |
| N6 | C7 | N8 | 127.4° | 134.9° |
| N6 | C7 | C11 | 126.7° | 119.1° |
| C7 | N8 | C9 | 105.7° | 107.4° |
| C7 | N8 | C12 | 127.4° | 126.3° |
| N8 | C7 | C11 | 105.8° | 106.0° |
| N8 | C9 | N10 | 114.1° | 110.0° |
| C9 | N8 | C12 | 126.9° | 126.2° |
| N8 | C9 | H9 | 123.0° | 125.0° |
| C9 | N10 | C11 | 103.7° | 109.4° |
| N10 | C9 | H9 | 123.0° | 125.0° |
| N10 | C11 | C3 | 132.9° | 134.7° |
| N10 | C11 | C7 | 110.6° | 107.1° |
| N8 | C12 | O13 | 108.1° | 110.4° |
| N8 | C12 | C28 | 113.8° | 110.5° |
| N8 | C12 | H12 | 109.7° | 110.3° |
| C12 | O13 | C14 | 109.9° | 105.3° |
| O13 | C12 | C28 | 106.0° | 104.8° |
| O13 | C12 | H12 | 110.3° | 110.4° |
| O13 | C14 | C15 | 108.9° | 110.4° |
| O13 | C14 | C26 | 106.2° | 104.8° |
| O13 | C14 | H14 | 109.8° | 110.5° |
| C14 | C15 | S16 | 112.3° | 109.5° |
| C15 | C14 | C26 | 114.3° | 110.4° |
| C15 | C14 | H14 | 108.9° | 110.3° |
| C14 | C15 | H15A | 108.8° | 109.4° |
| C14 | C15 | H15B | 108.8° | 109.5° |
| C15 | S16 | C17 | 103.0° | 100.0° |
| S16 | C15 | H15A | 108.8° | 109.4° |
| S16 | C15 | H15B | 108.8° | 109.5° |
| S16 | C17 | N18 | 123.9° | 124.8° |
| S16 | C17 | S25 | 119.3° | 124.9° |
| C17 | N18 | C19 | 109.9° | 117.8° |
| N18 | C17 | S25 | 116.8° | 110.3° |
| N18 | C19 | C20 | 125.6° | 128.7° |
| N18 | C19 | C24 | 115.1° | 112.9° |
| C19 | C20 | C21 | 119.4° | 120.4° |
| C20 | C19 | C24 | 119.3° | 118.4° |
| C19 | C20 | H20 | 120.3° | 119.8° |
| C20 | C21 | C22 | 120.8° | 120.6° |
| C21 | C20 | H20 | 120.3° | 119.8° |
| C20 | C21 | H21 | 119.6° | 119.7° |
| C21 | C22 | C23 | 120.7° | 119.9° |
| C22 | C21 | H21 | 119.6° | 119.7° |
| C21 | C22 | H22 | 119.7° | 120.0° |
| C22 | C23 | C24 | 118.7° | 120.3° |
| C23 | C22 | H22 | 119.7° | 120.0° |
| C22 | C23 | H23 | 120.6° | 119.8° |
| C23 | C24 | S25 | 129.1° | 131.2° |
| C23 | C24 | C19 | 121.2° | 120.4° |
| C24 | C23 | H23 | 120.7° | 119.9° |
| C24 | S25 | C17 | 88.4° | 90.5° |
| S25 | C24 | C19 | 109.7° | 108.4° |
| C14 | C26 | O27 | 110.9° | 110.5° |
| C14 | C26 | C28 | 102.8° | 104.1° |
| C26 | C14 | H14 | 108.7° | 110.4° |
| C14 | C26 | H26 | 109.8° | 110.5° |
| O27 | C26 | C28 | 111.9° | 110.5° |
| O27 | C26 | H26 | 111.3° | 110.4° |
| C26 | O27 | H27 | 109.5° | 114.0° |
| C26 | C28 | O29 | 112.1° | 110.5° |
| C26 | C28 | C12 | 101.1° | 104.1° |
| C28 | C26 | H26 | 109.8° | 110.6° |
| C26 | C28 | H28 | 110.4° | 110.5° |
| O29 | C28 | C12 | 110.1° | 110.6° |
| O29 | C28 | H28 | 112.1° | 110.5° |
| C28 | O29 | H29 | 109.5° | 114.0° |
| C3 | C11 | C7 | 116.4° | 118.2° |
| C28 | C12 | H12 | 108.8° | 110.3° |
| C12 | C28 | H28 | 110.5° | 110.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.4° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | H2 | 121.9° | 179.9° |
| C1 | N2 | C3 | N4 | 151.9° | 0.0° |
| C1 | N2 | C3 | C11 | 30.3° | 180.0° |
| N2 | C1 | H1A | H1B | 120.0° | 120.1° |
| N2 | C1 | H1A | H1C | 120.0° | 119.9° |
| N2 | C1 | H1B | H1C | 120.0° | 120.0° |
| N2 | C3 | N4 | C11 | 178.0° | 180.0° |
| N2 | C3 | N4 | C5 | 177.9° | 180.0° |
| N2 | C3 | C11 | N10 | 3.1° | 0.5° |
| N2 | C3 | C11 | C7 | 177.8° | 179.9° |
| C3 | N2 | C1 | H1A | 180.0° | 60.1° |
| C3 | N2 | C1 | H1B | 60.0° | 60.0° |
| C3 | N2 | C1 | H1C | 60.0° | 179.9° |
| C3 | N4 | C5 | N6 | 0.0° | 0.0° |
| N4 | C3 | C11 | N10 | 179.0° | 179.5° |
| N4 | C3 | C11 | C7 | 0.1° | 0.1° |
| C3 | N4 | C5 | H5 | 179.9° | 179.9° |
| N4 | C3 | N2 | H2 | 30.0° | 179.9° |
| N4 | C5 | N6 | H5 | 180.0° | 179.8° |
| N4 | C5 | N6 | C7 | 0.1° | 0.2° |
| C5 | N4 | C3 | C11 | 0.1° | 0.0° |
| C5 | N6 | C7 | N8 | 179.1° | 180.0° |
| C5 | N6 | C7 | C11 | 0.1° | 0.3° |
| N6 | C7 | N8 | C11 | 179.4° | 179.8° |
| N6 | C7 | N8 | C9 | 179.3° | 180.0° |
| N6 | C7 | C11 | N10 | 179.3° | 179.8° |
| N6 | C7 | N8 | C12 | 0.4° | 0.2° |
| N6 | C7 | C11 | C3 | 0.0° | 0.2° |
| C7 | N6 | C5 | H5 | 179.9° | 180.0° |
| C7 | N8 | C9 | C12 | 179.7° | 179.8° |
| C7 | N8 | C9 | N10 | 0.1° | 0.0° |
| N8 | C7 | C11 | N10 | 0.1° | 0.4° |
| C7 | N8 | C12 | O13 | 117.2° | 156.4° |
| N8 | C7 | C11 | C3 | 179.3° | 179.9° |
| C7 | N8 | C12 | C28 | 125.3° | 88.1° |
| C7 | N8 | C9 | H9 | 179.9° | 179.7° |
| C7 | N8 | C12 | H12 | 3.2° | 34.1° |
| N8 | C9 | N10 | H9 | 180.0° | 179.7° |
| N8 | C9 | N10 | C11 | 0.0° | 0.3° |
| C9 | N8 | C12 | O13 | 62.5° | 23.8° |
| C9 | N8 | C12 | C28 | 55.0° | 91.7° |
| C9 | N8 | C7 | C11 | 0.1° | 0.2° |
| C9 | N8 | C12 | H12 | 177.1° | 146.1° |
| N10 | C9 | N8 | C12 | 179.8° | 179.7° |
| C9 | N10 | C11 | C3 | 179.1° | 179.9° |
| C9 | N10 | C11 | C7 | 0.0° | 0.4° |
| N10 | C11 | C3 | C7 | 179.1° | 179.4° |
| C11 | N10 | C9 | H9 | 180.0° | 179.9° |
| N8 | C12 | O13 | C28 | 122.4° | 119.0° |
| N8 | C12 | O13 | H12 | 120.0° | 122.3° |
| N8 | C12 | O13 | C14 | 144.3° | 159.5° |
| N8 | C12 | C28 | C26 | 154.4° | 142.9° |
| N8 | C12 | C28 | O29 | 86.9° | 98.4° |
| N8 | C12 | C28 | H12 | 122.6° | 122.2° |
| C12 | N8 | C7 | C11 | 179.8° | 180.0° |
| C12 | N8 | C9 | H9 | 0.2° | 0.1° |
| N8 | C12 | C28 | H28 | 37.4° | 24.2° |
| C12 | O13 | C14 | C15 | 122.1° | 159.3° |
| C12 | O13 | C14 | C26 | 1.4° | 40.5° |
| O13 | C12 | C28 | C26 | 35.6° | 23.9° |
| O13 | C12 | C28 | O29 | 154.3° | 142.6° |
| O13 | C12 | C28 | H12 | 118.7° | 118.8° |
| C12 | O13 | C14 | H14 | 118.8° | 78.4° |
| O13 | C12 | C28 | H28 | 81.3° | 94.7° |
| O13 | C14 | C15 | C26 | 118.5° | 115.4° |
| O13 | C14 | C15 | H14 | 119.7° | 122.4° |
| O13 | C14 | C15 | S16 | 163.3° | 69.6° |
| O13 | C14 | C26 | H14 | 118.1° | 119.0° |
| O13 | C14 | C26 | O27 | 96.1° | 142.6° |
| O13 | C14 | C26 | C28 | 23.6° | 24.0° |
| C14 | O13 | C12 | C28 | 21.9° | 40.5° |
| C14 | O13 | C12 | H12 | 95.8° | 78.3° |
| O13 | C14 | C15 | H15A | 76.3° | 170.4° |
| O13 | C14 | C15 | H15B | 42.9° | 50.4° |
| O13 | C14 | C26 | H26 | 140.4° | 94.8° |
| C14 | C15 | S16 | H15A | 120.4° | 120.0° |
| C14 | C15 | S16 | H15B | 120.4° | 120.1° |
| C14 | C15 | S16 | C17 | 165.6° | 180.0° |
| C15 | C14 | C26 | H14 | 121.8° | 122.2° |
| C15 | C14 | C26 | O27 | 143.8° | 98.6° |
| C15 | C14 | C26 | C28 | 96.4° | 142.8° |
| C14 | C15 | H15A | H15B | 118.7° | 120.0° |
| C15 | C14 | C26 | H26 | 20.3° | 24.0° |
| C15 | S16 | C17 | N18 | 148.5° | 180.0° |
| S16 | C15 | C14 | C26 | 78.2° | 175.0° |
| C15 | S16 | C17 | S25 | 32.2° | 0.3° |
| S16 | C15 | C14 | H14 | 43.6° | 52.7° |
| S16 | C15 | H15A | H15B | 118.7° | 120.0° |
| S16 | C17 | N18 | S25 | 179.4° | 179.7° |
| S16 | C17 | N18 | C19 | 179.4° | 180.0° |
| S16 | C17 | S25 | C24 | 179.4° | 179.7° |
| C17 | S16 | C15 | H15A | 74.0° | 60.0° |
| C17 | S16 | C15 | H15B | 45.2° | 60.0° |
| C17 | N18 | C19 | C20 | 179.6° | 180.0° |
| N18 | C17 | S25 | C24 | 0.0° | 0.0° |
| C17 | N18 | C19 | C24 | 0.0° | 0.4° |
| N18 | C19 | C20 | C24 | 179.6° | 179.5° |
| N18 | C19 | C20 | C21 | 179.6° | 179.5° |
| N18 | C19 | C24 | C23 | 179.7° | 179.6° |
| N18 | C19 | C24 | S25 | 0.1° | 0.4° |
| C19 | N18 | C17 | S25 | 0.0° | 0.3° |
| N18 | C19 | C20 | H20 | 0.4° | 0.4° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.0° |
| C20 | C19 | C24 | S25 | 179.7° | 180.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C19 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | S25 | 179.7° | 180.0° |
| C22 | C23 | C24 | C19 | 0.0° | 0.0° |
| C23 | C22 | C21 | H21 | 180.0° | 180.0° |
| C23 | C24 | S25 | C19 | 179.7° | 180.0° |
| C23 | C24 | S25 | C17 | 179.7° | 179.8° |
| C24 | C23 | C22 | H22 | 180.0° | 180.0° |
| S25 | C24 | C23 | H23 | 0.3° | 0.1° |
| C14 | C26 | O27 | C28 | 114.1° | 114.7° |
| C14 | C26 | O27 | H26 | 122.6° | 122.6° |
| C14 | C26 | C28 | H26 | 116.7° | 118.7° |
| C14 | C26 | C28 | O29 | 152.4° | 118.7° |
| C14 | C26 | C28 | C12 | 35.1° | 0.1° |
| C26 | C14 | C15 | H15A | 42.2° | 55.0° |
| C26 | C14 | C15 | H15B | 161.4° | 65.0° |
| C14 | C26 | C28 | H28 | 81.9° | 118.6° |
| C14 | C26 | O27 | H27 | 180.0° | 180.0° |
| O27 | C26 | C28 | H26 | 124.2° | 122.6° |
| O27 | C26 | C28 | O29 | 33.3° | 0.0° |
| O27 | C26 | C28 | C12 | 83.9° | 118.7° |
| O27 | C26 | C14 | H14 | 22.0° | 23.7° |
| O27 | C26 | C28 | H28 | 159.1° | 122.7° |
| C26 | C28 | O29 | C12 | 111.7° | 114.7° |
| C26 | C28 | O29 | H28 | 124.9° | 122.7° |
| C26 | C28 | C12 | H28 | 117.0° | 118.6° |
| C26 | C28 | C12 | H12 | 83.0° | 94.9° |
| C28 | C26 | C14 | H14 | 141.7° | 95.0° |
| C28 | C26 | O27 | H27 | 65.9° | 65.3° |
| C26 | C28 | O29 | H29 | 180.0° | 61.4° |
| O29 | C28 | C12 | H28 | 124.3° | 122.7° |
| O29 | C28 | C12 | H12 | 35.7° | 23.8° |
| O29 | C28 | C26 | H26 | 90.9° | 122.6° |
| C11 | C3 | N2 | H2 | 152.1° | 0.1° |
| C12 | C28 | C26 | H26 | 151.9° | 118.7° |
| C12 | C28 | O29 | H29 | 68.3° | 176.1° |
| C17 | S25 | C24 | C19 | 0.1° | 0.2° |
| C24 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C24 | C23 | H23 | 180.0° | 180.0° |
| H1A | C1 | H1B | H1C | 119.9° | 120.0° |
| H1A | C1 | N2 | H2 | 58.2° | 120.0° |
| H1B | C1 | N2 | H2 | 61.9° | 119.9° |
| H1C | C1 | N2 | H2 | 178.1° | 0.1° |
| H12 | C12 | C28 | H28 | 160.0° | 146.5° |
| H14 | C14 | C15 | H15A | 164.0° | 67.2° |
| H14 | C14 | C15 | H15B | 76.8° | 172.7° |
| H14 | C14 | C26 | H26 | 101.5° | 146.2° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| H26 | C26 | C28 | H28 | 34.9° | 0.1° |
| H26 | C26 | O27 | H27 | 57.4° | 57.4° |
| H28 | C28 | O29 | H29 | 55.2° | 61.2° |
