A1JS5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C7 | doub | 1.21Å | 1.30Å | |
| C14 | C7 | sing | 1.51Å | 1.52Å | |
| C14 | O13 | sing | 1.43Å | 1.42Å | |
| C18 | C4 | sing | 1.51Å | 1.49Å | |
| C20 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O17 | sing | 1.34Å | 1.30Å | |
| C10 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.46Å | 1.46Å | |
| C8 | O12 | doub | 1.21Å | 1.21Å | |
| C15 | O13 | sing | 1.36Å | 1.38Å | |
| C15 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.43Å | |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.47Å | 1.45Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C19 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | doub | 1.34Å | 1.38Å | Aromatic |
| C2 | C16 | sing | 1.51Å | 1.49Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| O17 | H10 | sing | 0.97Å | 0.95Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C7 | C14 | 119.7° | 120.0° |
| O9 | C7 | O17 | 122.8° | 120.0° |
| C7 | C14 | O13 | 109.5° | 109.5° |
| C14 | C7 | O17 | 117.5° | 120.0° |
| C7 | C14 | H5 | 109.5° | 109.5° |
| C7 | C14 | H6 | 109.5° | 109.4° |
| C14 | O13 | C15 | 117.5° | 117.0° |
| O13 | C14 | H5 | 109.4° | 109.5° |
| O13 | C14 | H6 | 109.4° | 109.5° |
| C18 | C4 | C3 | 130.3° | 126.0° |
| C18 | C4 | N1 | 122.2° | 125.9° |
| C4 | C18 | H11 | 109.5° | 109.4° |
| C4 | C18 | H12 | 109.5° | 109.5° |
| C4 | C18 | H13 | 109.5° | 109.5° |
| C10 | C20 | C15 | 119.7° | 120.1° |
| C20 | C10 | C6 | 119.8° | 120.0° |
| C20 | C10 | H3 | 120.1° | 120.0° |
| C10 | C20 | H15 | 120.2° | 120.0° |
| C20 | C15 | O13 | 125.8° | 120.0° |
| C20 | C15 | C19 | 120.0° | 120.0° |
| C15 | C20 | H15 | 120.2° | 120.0° |
| C7 | O17 | H10 | 109.5° | 117.0° |
| C10 | C6 | N1 | 120.1° | 120.0° |
| C10 | C6 | C11 | 120.3° | 120.0° |
| C6 | C10 | H3 | 120.1° | 120.0° |
| C3 | C4 | N1 | 107.6° | 108.1° |
| C4 | C3 | C8 | 125.0° | 127.0° |
| C4 | C3 | C5 | 107.0° | 105.9° |
| C4 | N1 | C6 | 123.9° | 124.8° |
| C4 | N1 | C2 | 110.1° | 110.4° |
| C3 | C8 | O12 | 124.7° | 120.0° |
| C8 | C3 | C5 | 127.9° | 127.1° |
| C3 | C8 | H2 | 117.6° | 120.1° |
| O12 | C8 | H2 | 117.7° | 119.9° |
| O13 | C15 | C19 | 114.2° | 120.0° |
| C15 | C19 | C11 | 119.7° | 120.0° |
| C15 | C19 | H14 | 120.1° | 120.0° |
| N1 | C6 | C11 | 119.4° | 120.0° |
| C6 | N1 | C2 | 125.9° | 124.8° |
| C6 | C11 | C19 | 119.8° | 120.0° |
| C6 | C11 | H4 | 120.1° | 120.0° |
| C3 | C5 | C2 | 107.7° | 106.4° |
| C3 | C5 | H1 | 126.2° | 126.8° |
| N1 | C2 | C5 | 106.8° | 109.1° |
| N1 | C2 | C16 | 122.5° | 125.4° |
| C19 | C11 | H4 | 120.1° | 120.0° |
| C11 | C19 | H14 | 120.1° | 120.0° |
| C5 | C2 | C16 | 130.7° | 125.4° |
| C2 | C5 | H1 | 126.1° | 126.8° |
| C2 | C16 | H7 | 109.5° | 109.5° |
| C2 | C16 | H8 | 109.5° | 109.4° |
| C2 | C16 | H9 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C7 | C14 | O17 | 179.4° | 180.0° |
| O9 | C7 | C14 | O13 | 139.2° | 0.0° |
| O9 | C7 | C14 | H5 | 19.1° | 120.0° |
| O9 | C7 | C14 | H6 | 100.8° | 120.0° |
| O9 | C7 | O17 | H10 | 0.0° | 0.0° |
| C7 | C14 | O13 | H5 | 120.0° | 120.1° |
| C7 | C14 | O13 | H6 | 120.0° | 120.0° |
| C7 | C14 | O13 | C15 | 102.1° | 180.0° |
| C7 | C14 | H5 | H6 | 120.0° | 119.9° |
| C14 | C7 | O17 | H10 | 179.4° | 179.9° |
| C14 | O13 | C15 | C20 | 16.5° | 0.2° |
| O13 | C14 | C7 | O17 | 41.4° | 180.0° |
| C14 | O13 | C15 | C19 | 163.5° | 180.0° |
| O13 | C14 | H5 | H6 | 119.9° | 120.0° |
| C18 | C4 | C3 | N1 | 179.3° | 179.9° |
| C18 | C4 | C3 | C8 | 1.5° | 0.1° |
| C18 | C4 | N1 | C6 | 9.9° | 0.3° |
| C18 | C4 | C3 | C5 | 179.9° | 180.0° |
| C18 | C4 | N1 | C2 | 174.3° | 180.0° |
| C4 | C18 | H11 | H12 | 120.0° | 120.0° |
| C4 | C18 | H11 | H13 | 120.0° | 120.0° |
| C4 | C18 | H12 | H13 | 120.0° | 120.0° |
| C10 | C20 | C15 | H15 | 180.0° | 180.0° |
| C20 | C10 | C6 | H3 | 180.0° | 180.0° |
| C10 | C20 | C15 | O13 | 174.9° | 180.0° |
| C10 | C20 | C15 | C19 | 5.0° | 0.2° |
| C20 | C10 | C6 | N1 | 174.6° | 180.0° |
| C20 | C10 | C6 | C11 | 0.4° | 0.2° |
| C15 | C20 | C10 | C6 | 0.0° | 0.0° |
| C20 | C15 | O13 | C19 | 179.9° | 179.8° |
| C20 | C15 | C19 | C11 | 9.6° | 0.2° |
| C15 | C20 | C10 | H3 | 179.9° | 180.0° |
| C20 | C15 | C19 | H14 | 170.4° | 180.0° |
| O17 | C7 | C14 | H5 | 161.4° | 59.9° |
| O17 | C7 | C14 | H6 | 78.6° | 60.0° |
| C10 | C6 | N1 | C4 | 99.0° | 64.9° |
| C10 | C6 | N1 | C11 | 174.3° | 179.8° |
| C10 | C6 | N1 | C2 | 85.8° | 114.7° |
| C10 | C6 | C11 | C19 | 4.2° | 0.2° |
| C10 | C6 | C11 | H4 | 175.8° | 179.8° |
| C6 | C10 | C20 | H15 | 180.0° | 180.0° |
| C4 | C3 | C8 | C5 | 178.1° | 179.9° |
| C4 | C3 | C8 | O12 | 168.0° | 179.9° |
| C3 | C4 | N1 | C6 | 170.8° | 179.7° |
| C3 | C4 | N1 | C2 | 5.1° | 0.1° |
| C4 | C3 | C5 | C2 | 6.1° | 0.0° |
| C4 | C3 | C5 | H1 | 173.9° | 180.0° |
| C4 | C3 | C8 | H2 | 12.0° | 0.0° |
| C3 | C4 | C18 | H11 | 90.5° | 90.0° |
| C3 | C4 | C18 | H12 | 149.5° | 150.0° |
| C3 | C4 | C18 | H13 | 29.5° | 29.9° |
| N1 | C4 | C3 | C8 | 177.8° | 180.0° |
| C4 | N1 | C6 | C2 | 175.2° | 179.6° |
| C4 | N1 | C6 | C11 | 75.3° | 115.3° |
| N1 | C4 | C3 | C5 | 0.6° | 0.0° |
| C4 | N1 | C2 | C5 | 8.9° | 0.0° |
| C4 | N1 | C2 | C16 | 170.8° | 180.0° |
| N1 | C4 | C18 | H11 | 90.3° | 90.0° |
| N1 | C4 | C18 | H12 | 29.7° | 29.9° |
| N1 | C4 | C18 | H13 | 149.6° | 150.0° |
| C3 | C8 | O12 | H2 | 180.0° | 180.0° |
| C8 | C3 | C5 | C2 | 172.2° | 180.0° |
| C8 | C3 | C5 | H1 | 7.8° | 0.1° |
| O12 | C8 | C3 | C5 | 14.0° | 0.0° |
| O13 | C15 | C19 | C11 | 170.3° | 180.0° |
| C15 | O13 | C14 | H5 | 137.9° | 59.9° |
| C15 | O13 | C14 | H6 | 17.9° | 60.0° |
| O13 | C15 | C19 | H14 | 9.7° | 0.2° |
| O13 | C15 | C20 | H15 | 5.1° | 0.0° |
| C15 | C19 | C11 | C6 | 9.2° | 0.0° |
| C15 | C19 | C11 | H14 | 180.0° | 179.8° |
| C15 | C19 | C11 | H4 | 170.8° | 180.0° |
| C19 | C15 | C20 | H15 | 175.0° | 179.8° |
| N1 | C6 | C11 | C19 | 170.1° | 180.0° |
| C6 | N1 | C2 | C5 | 166.8° | 179.7° |
| C6 | N1 | C2 | C16 | 13.4° | 0.3° |
| N1 | C6 | C10 | H3 | 5.4° | 0.0° |
| N1 | C6 | C11 | H4 | 9.9° | 0.0° |
| C11 | C6 | N1 | C2 | 99.9° | 65.1° |
| C6 | C11 | C19 | H4 | 180.0° | 180.0° |
| C11 | C6 | C10 | H3 | 179.6° | 179.8° |
| C6 | C11 | C19 | H14 | 170.8° | 179.8° |
| C3 | C5 | C2 | N1 | 9.1° | 0.0° |
| C3 | C5 | C2 | H1 | 180.0° | 180.0° |
| C3 | C5 | C2 | C16 | 170.6° | 180.0° |
| C5 | C3 | C8 | H2 | 166.0° | 179.9° |
| N1 | C2 | C5 | C16 | 179.7° | 180.0° |
| N1 | C2 | C5 | H1 | 170.9° | 180.0° |
| N1 | C2 | C16 | H7 | 90.1° | 90.0° |
| N1 | C2 | C16 | H8 | 149.9° | 150.0° |
| N1 | C2 | C16 | H9 | 29.9° | 30.0° |
| C5 | C2 | C16 | H7 | 90.2° | 90.0° |
| C5 | C2 | C16 | H8 | 29.8° | 30.0° |
| C5 | C2 | C16 | H9 | 149.8° | 150.0° |
| C16 | C2 | C5 | H1 | 9.4° | 0.0° |
| C2 | C16 | H7 | H8 | 120.0° | 119.9° |
| C2 | C16 | H7 | H9 | 120.0° | 120.0° |
| C2 | C16 | H8 | H9 | 120.0° | 120.0° |
| H3 | C10 | C20 | H15 | 0.0° | 0.0° |
| H4 | C11 | C19 | H14 | 9.2° | 0.2° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
