A1JSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.46Å | |
| C16 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C14 | sing | 1.51Å | 1.50Å | |
| O8 | C15 | doub | 1.21Å | 1.21Å | |
| C15 | O7 | sing | 1.35Å | 1.36Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C14 | sing | 1.50Å | 1.51Å | |
| O7 | C14 | sing | 1.46Å | 1.51Å | |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| O2 | C8 | sing | 1.35Å | 1.37Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O3 | sing | 1.36Å | 1.40Å | |
| O3 | P1 | sing | 1.61Å | 1.62Å | |
| O5 | P1 | doub | 1.48Å | 1.52Å | |
| P1 | O4 | sing | 1.61Å | 1.52Å | |
| P1 | O6 | sing | 1.61Å | 1.53Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.4° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H4 | 109.5° | 109.4° |
| O1 | C2 | C3 | 118.4° | 120.0° |
| O1 | C2 | C7 | 121.2° | 120.1° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C3 | C2 | C7 | 120.4° | 119.9° |
| C2 | C3 | H9 | 120.3° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.3° |
| C4 | C3 | H9 | 120.3° | 120.1° |
| C3 | C4 | H10 | 118.9° | 119.8° |
| C2 | C7 | C6 | 118.8° | 120.1° |
| C2 | C7 | H11 | 120.6° | 119.9° |
| C4 | C5 | C6 | 116.6° | 120.0° |
| C4 | C5 | C14 | 121.2° | 119.3° |
| C5 | C4 | H10 | 118.9° | 119.9° |
| C17 | C18 | C19 | 121.4° | 121.9° |
| C18 | C17 | C16 | 117.1° | 116.8° |
| C18 | C17 | H6 | 121.4° | 121.6° |
| C17 | C18 | H7 | 119.2° | 119.1° |
| C18 | C19 | C20 | 121.3° | 121.8° |
| C19 | C18 | H7 | 119.3° | 119.0° |
| C18 | C19 | H8 | 119.4° | 119.1° |
| C17 | C16 | C15 | 129.5° | 131.1° |
| C17 | C16 | C21 | 121.9° | 120.8° |
| C16 | C17 | H6 | 121.4° | 121.5° |
| C7 | C6 | C5 | 122.8° | 119.8° |
| C7 | C6 | O2 | 114.4° | 119.2° |
| C6 | C7 | H11 | 120.6° | 120.0° |
| C19 | C20 | C21 | 117.7° | 117.0° |
| C20 | C19 | H8 | 119.4° | 119.1° |
| C19 | C20 | H15 | 121.1° | 121.5° |
| C15 | C16 | C21 | 108.5° | 108.1° |
| C16 | C15 | O8 | 130.3° | 125.0° |
| C16 | C15 | O7 | 108.1° | 110.1° |
| C16 | C21 | C20 | 120.4° | 121.7° |
| C16 | C21 | C14 | 110.3° | 106.4° |
| C6 | C5 | C14 | 122.2° | 120.7° |
| C5 | C6 | O2 | 122.8° | 121.0° |
| C5 | C14 | C21 | 112.2° | 110.3° |
| C5 | C14 | O7 | 108.2° | 109.5° |
| C5 | C14 | C13 | 111.1° | 110.6° |
| O8 | C15 | O7 | 121.5° | 124.9° |
| C15 | O7 | C14 | 111.1° | 109.0° |
| C20 | C21 | C14 | 129.2° | 131.9° |
| C21 | C20 | H15 | 121.1° | 121.5° |
| C21 | C14 | O7 | 100.9° | 106.3° |
| C21 | C14 | C13 | 116.4° | 110.4° |
| O7 | C14 | C13 | 107.1° | 109.5° |
| C6 | O2 | C8 | 118.7° | 120.2° |
| C14 | C13 | C8 | 121.5° | 120.7° |
| C14 | C13 | C12 | 122.5° | 119.3° |
| O2 | C8 | C13 | 123.2° | 121.1° |
| O2 | C8 | C9 | 113.7° | 119.1° |
| C8 | C13 | C12 | 116.0° | 120.0° |
| C13 | C8 | C9 | 123.0° | 119.8° |
| C13 | C12 | C11 | 122.1° | 120.2° |
| C13 | C12 | H5 | 119.0° | 119.9° |
| C8 | C9 | C10 | 119.4° | 120.1° |
| C8 | C9 | H12 | 120.3° | 120.0° |
| C12 | C11 | C10 | 119.5° | 120.0° |
| C12 | C11 | H1 | 120.2° | 120.0° |
| C11 | C12 | H5 | 118.9° | 119.9° |
| C9 | C10 | C11 | 119.7° | 119.9° |
| C9 | C10 | O3 | 115.3° | 120.1° |
| C10 | C9 | H12 | 120.3° | 119.9° |
| C11 | C10 | O3 | 124.8° | 120.1° |
| C10 | C11 | H1 | 120.2° | 120.0° |
| C10 | O3 | P1 | 124.9° | 114.0° |
| O3 | P1 | O5 | 101.5° | 109.5° |
| O3 | P1 | O4 | 113.5° | 109.5° |
| O3 | P1 | O6 | 105.2° | 109.5° |
| O5 | P1 | O4 | 110.5° | 109.5° |
| O5 | P1 | O6 | 110.8° | 109.5° |
| O4 | P1 | O6 | 114.5° | 109.5° |
| P1 | O4 | H13 | 109.5° | 114.0° |
| P1 | O6 | H14 | 109.5° | 114.1° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 179.8° | 0.0° |
| C1 | O1 | C2 | C7 | 0.0° | 180.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H4 | 120.0° | 120.0° |
| O1 | C1 | H3 | H4 | 120.0° | 120.0° |
| O1 | C2 | C3 | C7 | 179.8° | 180.0° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C7 | C6 | 179.7° | 180.0° |
| C2 | O1 | C1 | H2 | 180.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| C2 | O1 | C1 | H4 | 60.0° | 60.0° |
| O1 | C2 | C3 | H9 | 0.1° | 0.0° |
| O1 | C2 | C7 | H11 | 0.3° | 0.0° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H10 | 179.8° | 180.0° |
| C3 | C2 | C7 | H11 | 179.9° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | C14 | 179.9° | 179.9° |
| C2 | C7 | C6 | H11 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.0° |
| C2 | C7 | C6 | O2 | 179.3° | 180.0° |
| C7 | C2 | C3 | H9 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | C14 | 179.9° | 180.0° |
| C4 | C5 | C14 | C21 | 41.8° | 75.1° |
| C4 | C5 | C14 | O7 | 68.7° | 41.6° |
| C4 | C5 | C6 | O2 | 179.2° | 180.0° |
| C4 | C5 | C14 | C13 | 174.1° | 162.4° |
| C5 | C4 | C3 | H9 | 179.8° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.1° |
| C18 | C17 | C16 | C15 | 179.6° | 180.0° |
| C18 | C17 | C16 | C21 | 2.1° | 0.0° |
| C17 | C18 | C19 | H8 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 0.9° | 0.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.1° | 0.1° |
| C19 | C18 | C17 | H6 | 179.2° | 179.9° |
| C18 | C19 | C20 | H15 | 178.9° | 180.0° |
| C17 | C16 | C15 | C21 | 177.8° | 180.0° |
| C17 | C16 | C15 | O8 | 3.3° | 0.1° |
| C17 | C16 | C15 | O7 | 174.0° | 179.9° |
| C17 | C16 | C21 | C20 | 2.8° | 0.0° |
| C17 | C16 | C21 | C14 | 179.7° | 180.0° |
| C16 | C17 | C18 | H7 | 179.2° | 179.9° |
| C7 | C6 | C5 | O2 | 179.0° | 179.9° |
| C7 | C6 | C5 | C14 | 179.7° | 179.9° |
| C7 | C6 | O2 | C8 | 174.5° | 159.9° |
| C19 | C20 | C21 | C16 | 2.2° | 0.1° |
| C19 | C20 | C21 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | C14 | 178.4° | 180.0° |
| C20 | C19 | C18 | H7 | 179.6° | 180.0° |
| C16 | C15 | O8 | O7 | 177.0° | 180.0° |
| C15 | C16 | C21 | C20 | 179.1° | 179.9° |
| C15 | C16 | C21 | C14 | 2.3° | 0.0° |
| C16 | C15 | O7 | C14 | 10.9° | 0.0° |
| C15 | C16 | C17 | H6 | 0.4° | 0.2° |
| C16 | C21 | C14 | C5 | 118.8° | 118.6° |
| C21 | C16 | C15 | O8 | 174.5° | 179.9° |
| C21 | C16 | C15 | O7 | 8.2° | 0.0° |
| C16 | C21 | C20 | C14 | 176.2° | 179.9° |
| C16 | C21 | C14 | O7 | 3.8° | 0.0° |
| C16 | C21 | C14 | C13 | 111.7° | 118.7° |
| C21 | C16 | C17 | H6 | 177.9° | 179.9° |
| C16 | C21 | C20 | H15 | 177.8° | 180.0° |
| C6 | C5 | C14 | C21 | 138.1° | 104.9° |
| C6 | C5 | C14 | O7 | 111.4° | 138.4° |
| C6 | C5 | C14 | C13 | 5.8° | 17.6° |
| C5 | C6 | O2 | C8 | 4.6° | 20.1° |
| C6 | C5 | C4 | H10 | 179.9° | 180.0° |
| C5 | C6 | C7 | H11 | 179.7° | 180.0° |
| C5 | C14 | O7 | C15 | 127.0° | 119.2° |
| C5 | C14 | C21 | C20 | 57.7° | 61.4° |
| C5 | C14 | C21 | O7 | 115.0° | 118.6° |
| C5 | C14 | C21 | C13 | 129.6° | 122.6° |
| C5 | C14 | O7 | C13 | 119.8° | 121.5° |
| C14 | C5 | C6 | O2 | 0.7° | 0.0° |
| C5 | C14 | C13 | C8 | 6.3° | 17.6° |
| C5 | C14 | C13 | C12 | 176.5° | 162.4° |
| C14 | C5 | C4 | H10 | 0.1° | 0.1° |
| O8 | C15 | O7 | C14 | 171.5° | 179.9° |
| C15 | O7 | C14 | C21 | 9.1° | 0.0° |
| C15 | O7 | C14 | C13 | 113.1° | 119.3° |
| C20 | C21 | C14 | O7 | 172.7° | 179.9° |
| C20 | C21 | C14 | C13 | 71.8° | 61.2° |
| C21 | C20 | C19 | H8 | 179.0° | 180.0° |
| C21 | C14 | O7 | C13 | 122.2° | 119.3° |
| C21 | C14 | C13 | C8 | 136.4° | 104.9° |
| C21 | C14 | C13 | C12 | 46.4° | 75.1° |
| C14 | C21 | C20 | H15 | 1.6° | 0.1° |
| O7 | C14 | C13 | C8 | 111.6° | 138.4° |
| O7 | C14 | C13 | C12 | 65.6° | 41.6° |
| C6 | O2 | C8 | C13 | 4.0° | 20.1° |
| C6 | O2 | C8 | C9 | 177.1° | 159.9° |
| O2 | C6 | C7 | H11 | 0.6° | 0.0° |
| C14 | C13 | C8 | O2 | 1.8° | 0.1° |
| C14 | C13 | C8 | C12 | 177.4° | 180.0° |
| C14 | C13 | C8 | C9 | 177.0° | 179.9° |
| C14 | C13 | C12 | C11 | 178.6° | 179.9° |
| C14 | C13 | C12 | H5 | 1.4° | 0.1° |
| O2 | C8 | C13 | C9 | 178.8° | 180.0° |
| O2 | C8 | C13 | C12 | 179.2° | 180.0° |
| O2 | C8 | C9 | C10 | 176.7° | 180.0° |
| O2 | C8 | C9 | H12 | 3.2° | 0.1° |
| C8 | C13 | C12 | C11 | 1.2° | 0.1° |
| C13 | C8 | C9 | C10 | 4.4° | 0.0° |
| C8 | C13 | C12 | H5 | 178.8° | 179.9° |
| C13 | C8 | C9 | H12 | 175.6° | 180.0° |
| C12 | C13 | C8 | C9 | 0.4° | 0.1° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.2° | 0.1° |
| C13 | C12 | C11 | H1 | 178.9° | 179.7° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 6.7° | 0.0° |
| C8 | C9 | C10 | O3 | 179.1° | 179.7° |
| C12 | C11 | C10 | C9 | 5.2° | 0.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.8° |
| C12 | C11 | C10 | O3 | 178.8° | 179.7° |
| C9 | C10 | C11 | O3 | 173.6° | 179.7° |
| C9 | C10 | O3 | P1 | 135.0° | 90.3° |
| C9 | C10 | C11 | H1 | 174.8° | 179.8° |
| C11 | C10 | O3 | P1 | 51.1° | 90.0° |
| C10 | C11 | C12 | H5 | 178.9° | 180.0° |
| C11 | C10 | C9 | H12 | 173.3° | 180.0° |
| C10 | O3 | P1 | O5 | 55.8° | 55.0° |
| C10 | O3 | P1 | O4 | 62.8° | 65.0° |
| C10 | O3 | P1 | O6 | 171.3° | 175.0° |
| O3 | C10 | C11 | H1 | 1.2° | 0.1° |
| O3 | C10 | C9 | H12 | 0.9° | 0.3° |
| O3 | P1 | O5 | O4 | 120.7° | 120.0° |
| O3 | P1 | O5 | O6 | 111.3° | 120.0° |
| O3 | P1 | O4 | O6 | 120.9° | 120.0° |
| O3 | P1 | O4 | H13 | 113.3° | 60.0° |
| O3 | P1 | O6 | H14 | 109.0° | 180.0° |
| O5 | P1 | O4 | O6 | 125.9° | 120.0° |
| O5 | P1 | O4 | H13 | 0.0° | 180.0° |
| O5 | P1 | O6 | H14 | 0.0° | 60.0° |
| O4 | P1 | O6 | H14 | 125.7° | 60.0° |
| O6 | P1 | O4 | H13 | 125.9° | 60.0° |
| H1 | C11 | C12 | H5 | 1.1° | 0.3° |
| H2 | C1 | H3 | H4 | 120.0° | 120.1° |
| H6 | C17 | C18 | H7 | 0.8° | 0.1° |
| H7 | C18 | C19 | H8 | 0.4° | 0.1° |
| H8 | C19 | C20 | H15 | 1.0° | 0.1° |
| H9 | C3 | C4 | H10 | 0.2° | 0.0° |
