IAN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.59Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| P1 | O1 | sing | 1.61Å | 1.62Å | |
| P1 | C8 | sing | 1.82Å | 1.84Å | |
| C2 | C1 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | C9 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | P1 | sing | 1.61Å | 1.50Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | O3 | sing | 1.43Å | 1.46Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| P1 | O41 | doub | 1.48Å | 1.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C8 | 121.3° | 120.0° |
| C6 | C1 | C2 | 117.5° | 120.0° |
| C1 | C6 | C5 | 121.1° | 120.0° |
| C1 | C6 | H6 | 119.5° | 120.0° |
| C1 | C8 | P1 | 109.3° | 109.5° |
| C8 | C1 | C2 | 121.2° | 120.0° |
| C1 | C8 | O3 | 115.1° | 109.4° |
| C1 | C8 | H8 | 104.1° | 109.5° |
| C7 | O1 | P1 | 125.5° | 123.0° |
| O1 | C7 | H7 | 109.5° | 109.4° |
| O1 | C7 | H7A | 109.4° | 109.5° |
| O1 | C7 | H7B | 109.5° | 109.5° |
| O1 | P1 | C8 | 110.3° | 109.5° |
| O1 | P1 | O4 | 107.0° | 109.5° |
| O1 | P1 | O41 | 83.7° | 109.4° |
| C8 | P1 | O4 | 110.4° | 109.5° |
| P1 | C8 | O3 | 103.7° | 109.5° |
| P1 | C8 | H8 | 115.4° | 109.5° |
| C8 | P1 | O41 | 76.7° | 109.5° |
| C1 | C2 | H2 | 119.3° | 120.0° |
| C1 | C2 | C3 | 121.4° | 120.0° |
| H2 | C2 | C3 | 119.3° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C9 | O3 | C8 | 117.0° | 114.0° |
| O3 | C9 | H9 | 109.5° | 109.4° |
| O3 | C9 | H9A | 109.5° | 109.5° |
| O3 | C9 | H9B | 109.5° | 109.4° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| P1 | O4 | HO4 | 109.5° | 114.0° |
| O4 | P1 | O41 | 163.1° | 109.5° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.4° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| O3 | C8 | H8 | 109.7° | 109.5° |
| H9 | C9 | H9A | 109.4° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C8 | C2 | 179.0° | 179.7° |
| C6 | C1 | C8 | P1 | 171.1° | 90.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | C8 | O3 | 72.8° | 150.0° |
| C6 | C1 | C8 | H8 | 47.3° | 30.1° |
| C1 | C8 | P1 | O1 | 178.7° | 180.0° |
| C1 | C8 | P1 | O3 | 123.2° | 120.0° |
| C1 | C8 | P1 | H8 | 116.9° | 120.0° |
| C8 | C1 | C2 | H2 | 0.7° | 0.3° |
| C8 | C1 | C2 | C3 | 179.2° | 179.8° |
| C1 | C8 | O3 | C9 | 62.4° | 180.0° |
| C1 | C8 | P1 | O4 | 63.3° | 60.0° |
| C8 | C1 | C6 | C5 | 179.3° | 179.7° |
| C8 | C1 | C6 | H6 | 0.7° | 0.0° |
| C1 | C8 | O3 | H8 | 116.9° | 120.0° |
| C1 | C8 | P1 | O41 | 100.7° | 60.0° |
| C7 | O1 | P1 | C8 | 70.7° | 175.0° |
| C7 | O1 | P1 | O4 | 49.4° | 65.0° |
| O1 | C7 | H7 | H7A | 120.0° | 120.0° |
| O1 | C7 | H7 | H7B | 120.0° | 120.0° |
| O1 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | O1 | P1 | O41 | 144.0° | 55.0° |
| O1 | P1 | C8 | O4 | 118.0° | 120.0° |
| O1 | P1 | C8 | O41 | 78.0° | 120.0° |
| O1 | P1 | O4 | O41 | 127.5° | 120.0° |
| O1 | P1 | O4 | HO4 | 180.0° | 60.0° |
| P1 | O1 | C7 | H7 | 180.0° | 60.0° |
| P1 | O1 | C7 | H7A | 60.0° | 60.0° |
| P1 | O1 | C7 | H7B | 60.0° | 180.0° |
| O1 | P1 | C8 | O3 | 58.1° | 60.0° |
| O1 | P1 | C8 | H8 | 61.8° | 60.0° |
| P1 | C8 | C1 | C2 | 7.9° | 89.7° |
| P1 | C8 | O3 | C9 | 178.3° | 60.1° |
| C8 | P1 | O4 | O41 | 112.5° | 120.0° |
| C8 | P1 | O4 | HO4 | 59.9° | 60.0° |
| P1 | C8 | O3 | H8 | 123.8° | 120.0° |
| C1 | C2 | H2 | C3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C2 | C1 | C8 | O3 | 108.2° | 30.3° |
| C2 | C1 | C8 | H8 | 131.7° | 150.3° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C9 | O3 | C8 | H8 | 54.5° | 60.0° |
| O3 | C9 | H9 | H9A | 120.0° | 120.1° |
| O3 | C9 | H9 | H9B | 120.0° | 119.9° |
| O3 | C9 | H9A | H9B | 120.0° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| O4 | P1 | C8 | O3 | 59.9° | 60.0° |
| O4 | P1 | C8 | H8 | 179.8° | 180.0° |
| HO4 | O4 | P1 | O41 | 52.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.3° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| C8 | O3 | C9 | H9 | 180.0° | 180.0° |
| C8 | O3 | C9 | H9A | 60.0° | 60.0° |
| C8 | O3 | C9 | H9B | 60.0° | 60.1° |
| O3 | C8 | P1 | O41 | 136.1° | 180.0° |
| H8 | C8 | P1 | O41 | 16.2° | 60.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
