JSZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.46Å | |
| C1 | C4 | sing | 1.47Å | 1.48Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| N1 | C16 | sing | 1.47Å | 1.49Å | |
| C2 | O2 | sing | 1.45Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| O3 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| O3 | C8 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.48Å | Aromatic |
| O4 | C12 | sing | 1.36Å | 1.37Å | |
| O4 | C13 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
| O5 | C14 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 120.7° | 120.0° |
| O1 | C1 | C4 | 119.4° | 120.0° |
| O2 | C1 | C4 | 119.8° | 120.0° |
| C1 | O2 | C2 | 122.1° | 117.0° |
| C1 | C4 | O3 | 122.4° | 125.2° |
| C1 | C4 | C5 | 129.6° | 125.3° |
| C15 | N1 | C16 | 111.0° | 111.0° |
| N1 | C15 | C14 | 110.3° | 109.4° |
| C15 | N1 | HN1 | 109.0° | 111.1° |
| N1 | C15 | H15 | 109.2° | 109.4° |
| N1 | C15 | H15A | 109.2° | 109.5° |
| N1 | C16 | C17 | 109.7° | 109.5° |
| N1 | C16 | C18 | 111.5° | 109.5° |
| C16 | N1 | HN1 | 109.0° | 111.0° |
| N1 | C16 | H16 | 108.3° | 109.5° |
| O2 | C2 | C3 | 109.5° | 109.5° |
| O2 | C2 | H2 | 109.5° | 109.5° |
| O2 | C2 | H2A | 109.4° | 109.5° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H2A | 109.5° | 109.4° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.4° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| C4 | O3 | C8 | 106.2° | 109.8° |
| O3 | C4 | C5 | 107.9° | 109.5° |
| O3 | C8 | C7 | 115.8° | 107.5° |
| O3 | C8 | C9 | 123.4° | 133.1° |
| C4 | C5 | C6 | 132.7° | 126.6° |
| C4 | C5 | C7 | 107.2° | 106.9° |
| C12 | O4 | C13 | 125.2° | 117.0° |
| O4 | C12 | C7 | 121.8° | 120.2° |
| O4 | C12 | C11 | 118.9° | 120.3° |
| O4 | C13 | C14 | 109.7° | 109.4° |
| O4 | C13 | H13 | 109.4° | 109.5° |
| O4 | C13 | H13A | 109.4° | 109.5° |
| C6 | C5 | C7 | 120.2° | 126.6° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.4° | 109.5° |
| C5 | C6 | H6B | 109.5° | 109.5° |
| C5 | C7 | C8 | 102.8° | 106.4° |
| C5 | C7 | C12 | 137.4° | 133.7° |
| O5 | C14 | C13 | 109.9° | 109.5° |
| O5 | C14 | C15 | 108.2° | 109.5° |
| C14 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C14 | H14 | 111.0° | 109.5° |
| C8 | C7 | C12 | 119.7° | 119.9° |
| C7 | C8 | C9 | 120.8° | 119.4° |
| C7 | C12 | C11 | 119.3° | 119.5° |
| C8 | C9 | C10 | 119.3° | 120.1° |
| C8 | C9 | H9 | 120.4° | 119.9° |
| C9 | C10 | C11 | 120.3° | 120.7° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C9 | C10 | H10 | 119.8° | 119.6° |
| C10 | C11 | C12 | 120.5° | 120.4° |
| C11 | C10 | H10 | 119.8° | 119.7° |
| C10 | C11 | H11 | 119.8° | 119.8° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C13 | C14 | C15 | 112.0° | 109.4° |
| C14 | C13 | H13 | 109.4° | 109.5° |
| C14 | C13 | H13A | 109.4° | 109.5° |
| C13 | C14 | H14 | 107.1° | 109.5° |
| C15 | C14 | H14 | 108.8° | 109.5° |
| C14 | C15 | H15 | 109.2° | 109.5° |
| C14 | C15 | H15A | 109.2° | 109.5° |
| C17 | C16 | C18 | 110.3° | 109.5° |
| C17 | C16 | H16 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.4° |
| C16 | C17 | H17A | 109.5° | 109.4° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| C18 | C16 | H16 | 107.6° | 109.4° |
| C16 | C18 | H18 | 109.5° | 109.5° |
| C16 | C18 | H18A | 109.5° | 109.5° |
| C16 | C18 | H18B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| H3 | C3 | H3A | 109.5° | 109.4° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.4° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.6° | 109.5° |
| H15 | C15 | H15A | 109.7° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C4 | 179.5° | 179.8° |
| O1 | C1 | O2 | C2 | 11.3° | 0.0° |
| O1 | C1 | C4 | O3 | 36.7° | 180.0° |
| O1 | C1 | C4 | C5 | 142.5° | 0.1° |
| C1 | O2 | C2 | C3 | 134.4° | 180.0° |
| O2 | C1 | C4 | O3 | 143.8° | 0.2° |
| O2 | C1 | C4 | C5 | 37.0° | 179.7° |
| C1 | O2 | C2 | H2 | 14.4° | 60.0° |
| C1 | O2 | C2 | H2A | 105.6° | 60.0° |
| C4 | C1 | O2 | C2 | 168.2° | 179.8° |
| C1 | C4 | O3 | C5 | 179.4° | 179.9° |
| C1 | C4 | O3 | C8 | 179.6° | 180.0° |
| C1 | C4 | C5 | C6 | 0.5° | 0.1° |
| C1 | C4 | C5 | C7 | 179.5° | 179.9° |
| C15 | N1 | C16 | HN1 | 120.0° | 124.0° |
| N1 | C15 | C14 | O5 | 60.3° | 60.0° |
| N1 | C15 | C14 | C13 | 178.5° | 180.0° |
| N1 | C15 | C14 | H15 | 120.0° | 119.9° |
| N1 | C15 | C14 | H15A | 120.0° | 120.0° |
| C15 | N1 | C16 | C17 | 178.1° | 155.0° |
| C15 | N1 | C16 | C18 | 59.6° | 85.0° |
| N1 | C15 | C14 | H14 | 60.4° | 60.0° |
| N1 | C15 | H15 | H15A | 119.6° | 120.0° |
| C15 | N1 | C16 | H16 | 58.6° | 35.0° |
| C16 | N1 | C15 | C14 | 125.2° | 180.0° |
| N1 | C16 | C17 | C18 | 123.1° | 120.0° |
| N1 | C16 | C17 | H16 | 118.7° | 120.0° |
| N1 | C16 | C18 | H16 | 118.6° | 120.0° |
| C16 | N1 | C15 | H15 | 5.1° | 60.1° |
| C16 | N1 | C15 | H15A | 114.8° | 60.0° |
| N1 | C16 | C17 | H17 | 180.0° | 60.0° |
| N1 | C16 | C17 | H17A | 60.0° | 180.0° |
| N1 | C16 | C17 | H17B | 60.0° | 60.0° |
| N1 | C16 | C18 | H18 | 180.0° | 180.0° |
| N1 | C16 | C18 | H18A | 60.0° | 60.0° |
| N1 | C16 | C18 | H18B | 60.0° | 60.0° |
| O2 | C2 | C3 | H2 | 120.0° | 120.1° |
| O2 | C2 | C3 | H2A | 120.0° | 120.0° |
| O2 | C2 | H2 | H2A | 120.0° | 120.0° |
| O2 | C2 | C3 | H3 | 180.0° | 59.9° |
| O2 | C2 | C3 | H3A | 60.0° | 60.0° |
| O2 | C2 | C3 | H3B | 60.0° | 180.0° |
| C3 | C2 | H2 | H2A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 120.0° | 119.9° |
| C2 | C3 | H3 | H3B | 120.0° | 120.1° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| O3 | C4 | C5 | C6 | 179.9° | 180.0° |
| O3 | C4 | C5 | C7 | 0.1° | 0.0° |
| C4 | O3 | C8 | C7 | 0.2° | 0.0° |
| C4 | O3 | C8 | C9 | 179.9° | 180.0° |
| C8 | O3 | C4 | C5 | 0.2° | 0.0° |
| O3 | C8 | C7 | C5 | 0.1° | 0.0° |
| O3 | C8 | C7 | C9 | 179.9° | 180.0° |
| O3 | C8 | C7 | C12 | 179.7° | 180.0° |
| O3 | C8 | C9 | C10 | 179.9° | 180.0° |
| O3 | C8 | C9 | H9 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C7 | C8 | 0.0° | 0.0° |
| C4 | C5 | C7 | C12 | 179.5° | 179.9° |
| C4 | C5 | C6 | H6 | 90.0° | 90.0° |
| C4 | C5 | C6 | H6A | 150.0° | 150.0° |
| C4 | C5 | C6 | H6B | 30.0° | 30.0° |
| O4 | C12 | C7 | C5 | 1.4° | 0.1° |
| O4 | C12 | C7 | C8 | 179.2° | 180.0° |
| O4 | C12 | C7 | C11 | 178.7° | 180.0° |
| O4 | C12 | C11 | C10 | 179.2° | 180.0° |
| C12 | O4 | C13 | C14 | 167.7° | 180.0° |
| O4 | C12 | C11 | H11 | 0.7° | 0.0° |
| C12 | O4 | C13 | H13 | 47.7° | 60.0° |
| C12 | O4 | C13 | H13A | 72.4° | 60.0° |
| O4 | C13 | C14 | O5 | 118.7° | 65.0° |
| C13 | O4 | C12 | C7 | 107.4° | 180.0° |
| C13 | O4 | C12 | C11 | 73.9° | 0.1° |
| O4 | C13 | C14 | H13 | 120.0° | 120.0° |
| O4 | C13 | C14 | H13A | 120.0° | 120.0° |
| O4 | C13 | C14 | C15 | 1.5° | 175.0° |
| O4 | C13 | H13 | H13A | 119.9° | 120.0° |
| O4 | C13 | C14 | H14 | 120.7° | 55.0° |
| C6 | C5 | C7 | C8 | 180.0° | 180.0° |
| C6 | C5 | C7 | C12 | 0.5° | 0.0° |
| C5 | C6 | H6 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6B | 120.0° | 120.0° |
| C5 | C6 | H6A | H6B | 120.0° | 120.0° |
| C5 | C7 | C8 | C12 | 179.6° | 179.9° |
| C5 | C7 | C8 | C9 | 179.9° | 180.0° |
| C5 | C7 | C12 | C11 | 179.9° | 179.9° |
| C7 | C5 | C6 | H6 | 90.0° | 90.0° |
| C7 | C5 | C6 | H6A | 30.0° | 30.0° |
| C7 | C5 | C6 | H6B | 150.0° | 150.0° |
| O5 | C14 | C13 | C15 | 120.2° | 120.0° |
| O5 | C14 | C13 | H14 | 120.6° | 120.0° |
| O5 | C14 | C15 | H14 | 120.7° | 120.0° |
| O5 | C14 | C13 | H13 | 121.3° | 55.0° |
| O5 | C14 | C13 | H13A | 1.3° | 175.1° |
| O5 | C14 | C15 | H15 | 179.7° | 179.9° |
| O5 | C14 | C15 | H15A | 59.7° | 60.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 0.5° | 0.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C12 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C12 | C11 | C10 | 0.5° | 0.0° |
| C7 | C12 | C11 | H11 | 179.5° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H11 | 179.6° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| C13 | C14 | C15 | H14 | 118.2° | 120.0° |
| C13 | C14 | O5 | HO5 | 180.0° | 60.0° |
| C14 | C13 | H13 | H13A | 119.9° | 120.0° |
| C13 | C14 | C15 | H15 | 58.5° | 60.0° |
| C13 | C14 | C15 | H15A | 61.5° | 60.0° |
| C14 | C15 | N1 | HN1 | 5.1° | 56.0° |
| C15 | C14 | O5 | HO5 | 57.5° | 60.0° |
| C15 | C14 | C13 | H13 | 118.5° | 65.0° |
| C15 | C14 | C13 | H13A | 121.5° | 55.0° |
| C14 | C15 | H15 | H15A | 119.6° | 120.0° |
| C17 | C16 | C18 | H16 | 119.4° | 120.0° |
| C17 | C16 | N1 | HN1 | 58.1° | 31.0° |
| C16 | C17 | H17 | H17A | 120.0° | 119.9° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| C17 | C16 | C18 | H18 | 58.0° | 60.0° |
| C17 | C16 | C18 | H18A | 62.0° | 60.0° |
| C17 | C16 | C18 | H18B | 178.0° | 180.0° |
| C18 | C16 | N1 | HN1 | 179.6° | 151.0° |
| C18 | C16 | C17 | H17 | 56.9° | 60.0° |
| C18 | C16 | C17 | H17A | 176.9° | 60.0° |
| C18 | C16 | C17 | H17B | 63.1° | 180.0° |
| C16 | C18 | H18 | H18A | 120.0° | 120.0° |
| C16 | C18 | H18 | H18B | 120.0° | 120.0° |
| C16 | C18 | H18A | H18B | 120.0° | 120.0° |
| HN1 | N1 | C15 | H15 | 114.9° | 63.9° |
| HN1 | N1 | C15 | H15A | 125.1° | 176.1° |
| HN1 | N1 | C16 | H16 | 61.4° | 89.0° |
| H2 | C2 | C3 | H3 | 60.0° | 180.0° |
| H2 | C2 | C3 | H3A | 180.0° | 60.0° |
| H2 | C2 | C3 | H3B | 60.0° | 59.9° |
| H2A | C2 | C3 | H3 | 60.0° | 60.1° |
| H2A | C2 | C3 | H3A | 60.0° | 180.0° |
| H2A | C2 | C3 | H3B | 180.0° | 60.0° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| HO5 | O5 | C14 | H14 | 61.8° | 180.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H10 | C10 | C11 | H11 | 0.4° | 0.0° |
| H13 | C13 | C14 | H14 | 0.7° | 175.0° |
| H13A | C13 | C14 | H14 | 119.3° | 64.9° |
| H14 | C14 | C15 | H15 | 59.6° | 59.9° |
| H14 | C14 | C15 | H15A | 179.6° | 180.0° |
| H16 | C16 | C17 | H17 | 61.3° | 180.0° |
| H16 | C16 | C17 | H17A | 58.7° | 60.0° |
| H16 | C16 | C17 | H17B | 178.7° | 60.0° |
| H16 | C16 | C18 | H18 | 61.4° | 60.0° |
| H16 | C16 | C18 | H18A | 178.6° | 180.0° |
| H16 | C16 | C18 | H18B | 58.6° | 60.0° |
| H17 | C17 | H17A | H17B | 119.9° | 120.1° |
| H18 | C18 | H18A | H18B | 119.9° | 120.0° |
