A1ISN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C9 | doub | 1.42Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.37Å | Aromatic |
| O14 | C13 | doub | 1.21Å | 1.25Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | O11 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | O15 | sing | 1.34Å | 1.26Å | |
| C6 | O11 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O15 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.6° | 121.0° |
| C2 | C3 | C4 | 120.7° | 119.7° |
| C3 | C2 | H2 | 119.7° | 119.6° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C2 | C1 | C10 | 120.5° | 121.0° |
| C2 | C1 | H1 | 119.7° | 119.5° |
| C1 | C2 | H2 | 119.7° | 119.5° |
| C3 | C4 | C5 | 122.2° | 121.3° |
| C3 | C4 | C9 | 118.7° | 119.3° |
| C4 | C3 | H3 | 119.6° | 120.2° |
| C1 | C10 | C9 | 120.8° | 119.6° |
| C10 | C1 | H1 | 119.7° | 119.5° |
| C1 | C10 | H10 | 119.6° | 120.2° |
| C5 | C4 | C9 | 119.1° | 119.4° |
| C4 | C5 | C6 | 119.9° | 119.7° |
| C4 | C5 | H5 | 120.0° | 120.2° |
| C4 | C9 | C10 | 118.6° | 119.3° |
| C4 | C9 | C8 | 118.6° | 119.4° |
| C5 | C6 | O11 | 122.5° | 119.6° |
| C5 | C6 | C7 | 121.2° | 120.9° |
| C6 | C5 | H5 | 120.1° | 120.2° |
| O14 | C13 | C12 | 119.0° | 120.0° |
| O14 | C13 | O15 | 125.2° | 120.0° |
| C13 | C12 | O11 | 111.7° | 109.4° |
| C12 | C13 | O15 | 115.9° | 120.0° |
| C13 | C12 | H12B | 108.9° | 109.5° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| C12 | O11 | C6 | 117.8° | 117.0° |
| O11 | C12 | H12B | 108.9° | 109.5° |
| O11 | C12 | H12A | 108.9° | 109.5° |
| C10 | C9 | C8 | 122.8° | 121.2° |
| C9 | C10 | H10 | 119.6° | 120.2° |
| C9 | C8 | C7 | 121.0° | 119.8° |
| C9 | C8 | H8 | 119.5° | 120.1° |
| C13 | O15 | H4 | 109.5° | 117.0° |
| O11 | C6 | C7 | 116.3° | 119.5° |
| C6 | C7 | C8 | 120.2° | 120.9° |
| C6 | C7 | H7 | 119.9° | 119.6° |
| C8 | C7 | H7 | 119.9° | 119.6° |
| C7 | C8 | H8 | 119.5° | 120.1° |
| H12B | C12 | H12A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C10 | 0.0° | 0.0° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | C9 | 0.0° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C10 | H1 | 180.0° | 179.7° |
| C2 | C1 | C10 | C9 | 0.1° | 0.3° |
| C2 | C1 | C10 | H10 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C9 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | C9 | C10 | 0.0° | 0.5° |
| C3 | C4 | C9 | C8 | 179.8° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 0.2° | 0.0° |
| C1 | C10 | C9 | C4 | 0.1° | 0.5° |
| C1 | C10 | C9 | H10 | 180.0° | 180.0° |
| C1 | C10 | C9 | C8 | 179.9° | 179.7° |
| C10 | C1 | C2 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C9 | C10 | 179.8° | 179.7° |
| C5 | C4 | C9 | C8 | 0.0° | 0.5° |
| C4 | C5 | C6 | O11 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 0.1° | 0.0° |
| C9 | C4 | C5 | C6 | 0.0° | 0.2° |
| C4 | C9 | C10 | C8 | 179.8° | 179.2° |
| C4 | C9 | C8 | C7 | 0.0° | 0.5° |
| C4 | C9 | C10 | H10 | 180.0° | 179.5° |
| C9 | C4 | C3 | H3 | 180.0° | 179.8° |
| C9 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C9 | C8 | H8 | 180.0° | 179.8° |
| C5 | C6 | O11 | C12 | 2.4° | 180.0° |
| C5 | C6 | O11 | C7 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| O14 | C13 | C12 | O15 | 179.8° | 180.0° |
| O14 | C13 | C12 | O11 | 66.3° | 0.0° |
| O14 | C13 | C12 | H12B | 54.0° | 120.0° |
| O14 | C13 | C12 | H12A | 173.3° | 120.0° |
| O14 | C13 | O15 | H4 | 0.0° | 0.0° |
| C13 | C12 | O11 | H12B | 120.3° | 120.0° |
| C13 | C12 | O11 | H12A | 120.3° | 120.0° |
| C13 | C12 | O11 | C6 | 179.3° | 180.0° |
| C13 | C12 | H12B | H12A | 119.0° | 120.0° |
| C12 | C13 | O15 | H4 | 179.8° | 180.0° |
| O11 | C12 | C13 | O15 | 113.5° | 180.0° |
| C12 | O11 | C6 | C7 | 176.9° | 0.0° |
| O11 | C12 | H12B | H12A | 119.0° | 120.0° |
| C10 | C9 | C8 | C7 | 179.8° | 179.7° |
| C9 | C10 | C1 | H1 | 179.9° | 180.0° |
| C10 | C9 | C8 | H8 | 0.2° | 0.6° |
| C9 | C8 | C7 | C6 | 0.0° | 0.2° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 0.2° | 0.3° |
| C9 | C8 | C7 | H7 | 180.0° | 179.7° |
| O15 | C13 | C12 | H12B | 126.2° | 60.0° |
| O15 | C13 | C12 | H12A | 6.8° | 60.0° |
| O11 | C6 | C7 | C8 | 179.3° | 180.0° |
| C6 | O11 | C12 | H12B | 60.4° | 60.0° |
| C6 | O11 | C12 | H12A | 58.9° | 60.0° |
| O11 | C6 | C5 | H5 | 0.8° | 0.0° |
| O11 | C6 | C7 | H7 | 0.7° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| H1 | C1 | C10 | H10 | 0.1° | 0.1° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
