MSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.24Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| C2 | C7 | sing | 1.42Å | 1.39Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | |
| C4 | N5 | sing | 1.35Å | 1.41Å | |
| C4 | O8 | doub | 1.22Å | 1.26Å | |
| N5 | C6 | sing | 1.37Å | 1.36Å | |
| N5 | C9 | sing | 1.46Å | 1.46Å | |
| C6 | C7 | doub | 1.35Å | 1.39Å | |
| C9 | O10 | sing | 1.43Å | 1.44Å | |
| C10 | C13 | sing | 1.53Å | 1.56Å | |
| C10 | N17 | sing | 1.47Å | 1.49Å | |
| C10 | C25 | sing | 1.53Å | 1.57Å | |
| C10 | C26 | sing | 1.53Å | 1.50Å | |
| O10 | C11 | sing | 1.43Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| S12 | O13 | doub | 1.42Å | 1.38Å | |
| S12 | C14 | sing | 1.76Å | 1.63Å | |
| S12 | N17 | sing | 1.66Å | 1.55Å | |
| S12 | O19 | doub | 1.42Å | 1.41Å | |
| C14 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
| C14 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 121.0° | 120.3° |
| O1 | C2 | C7 | 119.6° | 120.3° |
| N3 | C2 | C7 | 119.1° | 119.4° |
| C2 | N3 | C4 | 118.4° | 120.3° |
| C2 | N3 | HN3 | 120.8° | 119.9° |
| C2 | C7 | C6 | 123.7° | 119.1° |
| C2 | C7 | H7 | 118.1° | 120.5° |
| N3 | C4 | N5 | 122.2° | 120.9° |
| N3 | C4 | O8 | 118.3° | 119.6° |
| C4 | N3 | HN3 | 120.8° | 119.8° |
| N5 | C4 | O8 | 119.5° | 119.5° |
| C4 | N5 | C6 | 120.6° | 120.6° |
| C4 | N5 | C9 | 121.9° | 119.7° |
| C6 | N5 | C9 | 117.4° | 119.7° |
| N5 | C6 | C7 | 115.9° | 119.7° |
| N5 | C6 | H6 | 122.0° | 120.2° |
| N5 | C9 | O10 | 109.9° | 109.5° |
| N5 | C9 | H9 | 109.3° | 109.5° |
| N5 | C9 | H9A | 109.4° | 109.5° |
| C7 | C6 | H6 | 122.1° | 120.1° |
| C6 | C7 | H7 | 118.1° | 120.4° |
| C9 | O10 | C11 | 112.9° | 114.0° |
| O10 | C9 | H9 | 109.3° | 109.4° |
| O10 | C9 | H9A | 109.3° | 109.4° |
| C13 | C10 | N17 | 114.7° | 109.5° |
| C13 | C10 | C25 | 109.4° | 109.5° |
| C13 | C10 | C26 | 109.8° | 109.5° |
| C10 | C13 | C12 | 116.2° | 109.5° |
| C10 | C13 | H13 | 107.3° | 109.5° |
| C10 | C13 | H13A | 107.3° | 109.5° |
| N17 | C10 | C25 | 113.3° | 109.5° |
| N17 | C10 | C26 | 105.2° | 109.4° |
| C10 | N17 | S12 | 128.2° | 120.0° |
| C10 | N17 | HN17 | 103.6° | 120.0° |
| C25 | C10 | C26 | 103.7° | 109.5° |
| C10 | C25 | H25 | 109.5° | 109.5° |
| C10 | C25 | H25A | 109.5° | 109.5° |
| C10 | C25 | H25B | 109.5° | 109.5° |
| C10 | C26 | H26 | 109.5° | 109.5° |
| C10 | C26 | H26A | 109.5° | 109.4° |
| C10 | C26 | H26B | 109.5° | 109.5° |
| O10 | C11 | C12 | 105.4° | 109.5° |
| O10 | C11 | H11 | 110.9° | 109.5° |
| O10 | C11 | H11A | 110.8° | 109.4° |
| C11 | C12 | C13 | 113.9° | 109.5° |
| C12 | C11 | H11 | 110.8° | 109.5° |
| C12 | C11 | H11A | 110.9° | 109.5° |
| C11 | C12 | H12 | 108.0° | 109.4° |
| C11 | C12 | H12A | 108.1° | 109.4° |
| C13 | C12 | H12 | 108.0° | 109.5° |
| C13 | C12 | H12A | 108.0° | 109.5° |
| C12 | C13 | H13 | 107.3° | 109.5° |
| C12 | C13 | H13A | 107.3° | 109.4° |
| O13 | S12 | C14 | 111.8° | 106.4° |
| O13 | S12 | N17 | 111.8° | 106.4° |
| O13 | S12 | O19 | 110.5° | 123.1° |
| C14 | S12 | N17 | 117.6° | 107.2° |
| C14 | S12 | O19 | 104.7° | 106.4° |
| S12 | C14 | C15 | 118.9° | 120.0° |
| S12 | C14 | C20 | 128.6° | 120.0° |
| N17 | S12 | O19 | 99.2° | 106.4° |
| S12 | N17 | HN17 | 103.6° | 120.0° |
| C15 | C14 | C20 | 112.4° | 120.0° |
| C14 | C15 | C16 | 125.4° | 120.0° |
| C14 | C15 | H15 | 117.3° | 120.0° |
| C14 | C20 | C18 | 121.6° | 120.0° |
| C14 | C20 | H20 | 119.2° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C16 | C15 | H15 | 117.3° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C16 | C17 | C18 | 114.5° | 120.0° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| C16 | C17 | H17 | 122.8° | 119.9° |
| C17 | C18 | C20 | 125.0° | 120.0° |
| C18 | C17 | H17 | 122.7° | 120.1° |
| C17 | C18 | H18 | 117.5° | 120.0° |
| C20 | C18 | H18 | 117.5° | 120.0° |
| C18 | C20 | H20 | 119.2° | 120.0° |
| H9 | C9 | H9A | 109.6° | 109.5° |
| H11 | C11 | H11A | 108.0° | 109.5° |
| H12 | C12 | H12A | 110.9° | 109.5° |
| H13 | C13 | H13A | 111.6° | 109.4° |
| H25 | C25 | H25A | 109.4° | 109.4° |
| H25 | C25 | H25B | 109.5° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.4° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C7 | 174.1° | 179.8° |
| O1 | C2 | N3 | C4 | 173.1° | 180.0° |
| O1 | C2 | C7 | C6 | 174.6° | 179.7° |
| O1 | C2 | N3 | HN3 | 6.9° | 0.0° |
| O1 | C2 | C7 | H7 | 5.4° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | N5 | 3.0° | 0.1° |
| C2 | N3 | C4 | O8 | 179.9° | 180.0° |
| N3 | C2 | C7 | C6 | 0.4° | 0.5° |
| N3 | C2 | C7 | H7 | 179.6° | 179.8° |
| C7 | C2 | N3 | C4 | 1.0° | 0.2° |
| C2 | C7 | C6 | N5 | 0.2° | 0.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C2 | N3 | HN3 | 179.0° | 179.8° |
| C2 | C7 | C6 | H6 | 179.8° | 179.7° |
| N3 | C4 | N5 | O8 | 176.8° | 179.9° |
| N3 | C4 | N5 | C6 | 3.7° | 0.1° |
| N3 | C4 | N5 | C9 | 179.7° | 179.9° |
| C4 | N5 | C6 | C9 | 176.2° | 179.9° |
| C4 | N5 | C6 | C7 | 2.1° | 0.2° |
| C4 | N5 | C9 | O10 | 105.3° | 104.9° |
| N5 | C4 | N3 | HN3 | 177.0° | 179.9° |
| C4 | N5 | C6 | H6 | 177.9° | 180.0° |
| C4 | N5 | C9 | H9 | 14.7° | 135.1° |
| C4 | N5 | C9 | H9A | 134.7° | 15.0° |
| O8 | C4 | N5 | C6 | 179.5° | 180.0° |
| O8 | C4 | N5 | C9 | 3.5° | 0.1° |
| O8 | C4 | N3 | HN3 | 0.1° | 0.0° |
| N5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | N5 | C9 | O10 | 70.9° | 75.0° |
| N5 | C6 | C7 | H7 | 179.8° | 179.8° |
| C6 | N5 | C9 | H9 | 169.1° | 45.0° |
| C6 | N5 | C9 | H9A | 49.1° | 165.1° |
| C9 | N5 | C6 | C7 | 178.3° | 179.7° |
| N5 | C9 | O10 | H9 | 120.0° | 120.0° |
| N5 | C9 | O10 | H9A | 120.0° | 120.0° |
| N5 | C9 | O10 | C11 | 65.3° | 80.0° |
| C9 | N5 | C6 | H6 | 1.7° | 0.0° |
| N5 | C9 | H9 | H9A | 119.8° | 120.1° |
| C9 | O10 | C11 | C12 | 175.0° | 180.0° |
| O10 | C9 | H9 | H9A | 119.8° | 120.0° |
| C9 | O10 | C11 | H11 | 65.0° | 60.0° |
| C9 | O10 | C11 | H11A | 55.0° | 60.0° |
| C13 | C10 | N17 | C25 | 126.6° | 120.0° |
| C13 | C10 | N17 | C26 | 120.8° | 120.0° |
| C13 | C10 | C25 | C26 | 117.1° | 120.0° |
| C10 | C13 | C12 | C11 | 162.5° | 180.0° |
| C10 | C13 | C12 | H13 | 120.0° | 120.1° |
| C10 | C13 | C12 | H13A | 120.0° | 120.0° |
| C13 | C10 | N17 | S12 | 62.3° | 170.1° |
| C10 | C13 | C12 | H12 | 42.5° | 60.1° |
| C10 | C13 | C12 | H12A | 77.5° | 60.0° |
| C10 | C13 | H13 | H13A | 117.2° | 120.0° |
| C13 | C10 | N17 | HN17 | 57.7° | 10.0° |
| C13 | C10 | C25 | H25 | 180.0° | 52.1° |
| C13 | C10 | C25 | H25A | 60.0° | 172.1° |
| C13 | C10 | C25 | H25B | 60.0° | 67.8° |
| C13 | C10 | C26 | H26 | 180.0° | 71.0° |
| C13 | C10 | C26 | H26A | 60.0° | 169.1° |
| C13 | C10 | C26 | H26B | 60.0° | 49.1° |
| N17 | C10 | C25 | C26 | 113.5° | 120.0° |
| N17 | C10 | C13 | C12 | 58.4° | 179.9° |
| C10 | N17 | S12 | O13 | 175.8° | 45.6° |
| C10 | N17 | S12 | C14 | 52.8° | 67.9° |
| C10 | N17 | S12 | HN17 | 120.0° | 179.9° |
| C10 | N17 | S12 | O19 | 59.2° | 178.5° |
| N17 | C10 | C13 | H13 | 61.6° | 60.0° |
| N17 | C10 | C13 | H13A | 178.4° | 60.0° |
| N17 | C10 | C25 | H25 | 50.6° | 172.1° |
| N17 | C10 | C25 | H25A | 170.6° | 67.9° |
| N17 | C10 | C25 | H25B | 69.4° | 52.2° |
| N17 | C10 | C26 | H26 | 56.1° | 49.0° |
| N17 | C10 | C26 | H26A | 63.9° | 71.0° |
| N17 | C10 | C26 | H26B | 176.1° | 169.0° |
| C25 | C10 | C13 | C12 | 173.0° | 60.0° |
| C25 | C10 | N17 | S12 | 64.3° | 69.9° |
| C25 | C10 | C13 | H13 | 67.0° | 60.0° |
| C25 | C10 | C13 | H13A | 53.0° | 180.0° |
| C25 | C10 | N17 | HN17 | 175.7° | 110.0° |
| C10 | C25 | H25 | H25A | 120.0° | 120.1° |
| C10 | C25 | H25 | H25B | 120.0° | 120.0° |
| C10 | C25 | H25A | H25B | 120.0° | 120.1° |
| C25 | C10 | C26 | H26 | 63.2° | 169.0° |
| C25 | C10 | C26 | H26A | 176.8° | 49.0° |
| C25 | C10 | C26 | H26B | 56.8° | 71.0° |
| C26 | C10 | C13 | C12 | 59.8° | 60.0° |
| C26 | C10 | N17 | S12 | 177.0° | 50.1° |
| C26 | C10 | C13 | H13 | 179.8° | 179.9° |
| C26 | C10 | C13 | H13A | 60.2° | 60.0° |
| C26 | C10 | N17 | HN17 | 63.0° | 130.0° |
| C26 | C10 | C25 | H25 | 62.9° | 67.9° |
| C26 | C10 | C25 | H25A | 57.1° | 52.1° |
| C26 | C10 | C25 | H25B | 177.1° | 172.1° |
| C10 | C26 | H26 | H26A | 120.0° | 119.9° |
| C10 | C26 | H26 | H26B | 120.0° | 120.0° |
| C10 | C26 | H26A | H26B | 120.0° | 120.0° |
| O10 | C11 | C12 | H11 | 120.0° | 120.0° |
| O10 | C11 | C12 | H11A | 120.0° | 120.0° |
| O10 | C11 | C12 | C13 | 67.2° | 180.0° |
| C11 | O10 | C9 | H9 | 54.7° | 40.0° |
| C11 | O10 | C9 | H9A | 174.6° | 160.0° |
| O10 | C11 | H11 | H11A | 121.7° | 120.0° |
| O10 | C11 | C12 | H12 | 172.8° | 60.0° |
| O10 | C11 | C12 | H12A | 52.8° | 60.0° |
| C11 | C12 | C13 | H12 | 120.0° | 119.9° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C12 | C11 | H11 | H11A | 121.6° | 120.0° |
| C11 | C12 | H12 | H12A | 118.2° | 119.9° |
| C11 | C12 | C13 | H13 | 42.5° | 59.9° |
| C11 | C12 | C13 | H13A | 77.5° | 60.0° |
| C13 | C12 | C11 | H11 | 52.8° | 60.0° |
| C13 | C12 | C11 | H11A | 172.8° | 60.0° |
| C13 | C12 | H12 | H12A | 118.2° | 120.1° |
| C12 | C13 | H13 | H13A | 117.2° | 120.0° |
| O13 | S12 | C14 | N17 | 131.4° | 113.6° |
| O13 | S12 | C14 | O19 | 119.7° | 132.9° |
| O13 | S12 | N17 | O19 | 116.6° | 132.9° |
| O13 | S12 | C14 | C15 | 52.2° | 165.9° |
| O13 | S12 | C14 | C20 | 131.9° | 13.9° |
| O13 | S12 | N17 | HN17 | 64.2° | 134.3° |
| C14 | S12 | N17 | O19 | 112.0° | 113.5° |
| S12 | C14 | C15 | C20 | 176.5° | 179.7° |
| S12 | C14 | C15 | C16 | 176.1° | 180.0° |
| S12 | C14 | C20 | C18 | 176.2° | 179.8° |
| S12 | C14 | C15 | H15 | 3.9° | 0.0° |
| C14 | S12 | N17 | HN17 | 67.2° | 112.2° |
| S12 | C14 | C20 | H20 | 3.7° | 0.0° |
| N17 | S12 | C14 | C15 | 79.1° | 80.6° |
| N17 | S12 | C14 | C20 | 96.7° | 99.7° |
| O19 | S12 | C14 | C15 | 171.9° | 33.0° |
| O19 | S12 | C14 | C20 | 12.2° | 146.8° |
| O19 | S12 | N17 | HN17 | 179.2° | 1.4° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C14 | C20 | C18 | 0.2° | 0.5° |
| C14 | C15 | C16 | H16 | 179.3° | 180.0° |
| C15 | C14 | C20 | H20 | 179.8° | 179.7° |
| C20 | C14 | C15 | C16 | 0.4° | 0.3° |
| C14 | C20 | C18 | C17 | 0.4° | 0.4° |
| C14 | C20 | C18 | H20 | 180.0° | 179.8° |
| C20 | C14 | C15 | H15 | 179.6° | 179.8° |
| C14 | C20 | C18 | H18 | 179.6° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 0.0° | 0.2° |
| C17 | C16 | C15 | H15 | 179.2° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C17 | C18 | C20 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C18 | C20 | H20 | 179.6° | 179.8° |
| C20 | C18 | C17 | H17 | 180.0° | 179.8° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 67.2° | 180.0° |
| H11 | C11 | C12 | H12A | 172.8° | 60.0° |
| H11A | C11 | C12 | H12 | 52.8° | 59.9° |
| H11A | C11 | C12 | H12A | 67.2° | 179.9° |
| H12 | C12 | C13 | H13 | 77.5° | 60.0° |
| H12 | C12 | C13 | H13A | 162.5° | 179.9° |
| H12A | C12 | C13 | H13 | 162.5° | 179.9° |
| H12A | C12 | C13 | H13A | 42.5° | 60.0° |
| H15 | C15 | C16 | H16 | 0.7° | 0.0° |
| H16 | C16 | C17 | H17 | 0.5° | 0.1° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| H18 | C18 | C20 | H20 | 0.4° | 0.1° |
| H25 | C25 | H25A | H25B | 119.9° | 119.9° |
| H26 | C26 | H26A | H26B | 119.9° | 120.1° |
