I2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | O4 | sing | 1.37Å | 1.41Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | O1 | sing | 1.34Å | 1.29Å | |
| C9 | O2 | doub | 1.21Å | 1.26Å | |
| C20 | O4 | sing | 1.44Å | 1.42Å | |
| C20 | O3 | sing | 1.44Å | 1.42Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 122.7° | 119.8° |
| C5 | C4 | O4 | 129.0° | 131.6° |
| C4 | C5 | C6 | 117.8° | 120.1° |
| C4 | C5 | H5 | 121.1° | 120.0° |
| C3 | C4 | O4 | 108.3° | 108.6° |
| C4 | C3 | C2 | 120.7° | 119.8° |
| C4 | C3 | O3 | 113.0° | 108.7° |
| C4 | O4 | C20 | 100.0° | 105.5° |
| C5 | C6 | C1 | 118.0° | 120.1° |
| C6 | C5 | H5 | 121.1° | 120.0° |
| C5 | C6 | H6 | 121.0° | 120.0° |
| C6 | C1 | C2 | 123.2° | 120.2° |
| C6 | C1 | C7 | 123.2° | 119.9° |
| C1 | C6 | H6 | 121.0° | 119.9° |
| C2 | C3 | O3 | 126.2° | 131.5° |
| C3 | C2 | C1 | 117.5° | 120.0° |
| C3 | C2 | H2 | 121.2° | 120.0° |
| C3 | O3 | C20 | 98.9° | 105.5° |
| C2 | C1 | C7 | 113.6° | 119.9° |
| C1 | C2 | H2 | 121.2° | 120.0° |
| C1 | C7 | C8 | 116.2° | 109.4° |
| C1 | C7 | H71C | 107.7° | 109.5° |
| C1 | C7 | H72C | 107.7° | 109.4° |
| C7 | C8 | C9 | 101.8° | 109.5° |
| C8 | C7 | H71C | 107.8° | 109.5° |
| C8 | C7 | H72C | 107.8° | 109.5° |
| C7 | C8 | H81C | 111.4° | 109.5° |
| C7 | C8 | H82C | 111.4° | 109.5° |
| C8 | C9 | O1 | 120.7° | 120.0° |
| C8 | C9 | O2 | 107.6° | 120.0° |
| C9 | C8 | H81C | 111.3° | 109.4° |
| C9 | C8 | H82C | 111.3° | 109.4° |
| O1 | C9 | O2 | 131.6° | 120.0° |
| C9 | O1 | H1 | 109.5° | 116.9° |
| O4 | C20 | O3 | 111.3° | 103.8° |
| O4 | C20 | H201 | 109.1° | 110.5° |
| O4 | C20 | H202 | 109.0° | 110.6° |
| O3 | C20 | H201 | 109.0° | 110.7° |
| O3 | C20 | H202 | 109.0° | 110.4° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | O4 | 179.4° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | O3 | 178.5° | 180.0° |
| C5 | C4 | O4 | C20 | 161.9° | 162.7° |
| C4 | C5 | C6 | H6 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C2 | O3 | 178.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | O4 | C20 | 17.5° | 17.0° |
| C4 | C3 | O3 | C20 | 16.1° | 17.4° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| O4 | C4 | C5 | C6 | 179.9° | 179.7° |
| O4 | C4 | C3 | C2 | 179.5° | 179.7° |
| O4 | C4 | C3 | O3 | 0.9° | 0.3° |
| C4 | O4 | C20 | O3 | 29.0° | 27.0° |
| O4 | C4 | C5 | H5 | 0.1° | 0.3° |
| C4 | O4 | C20 | H201 | 149.3° | 145.6° |
| C4 | O4 | C20 | H202 | 91.3° | 91.4° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.0° |
| C5 | C6 | C1 | C7 | 177.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | C7 | 178.5° | 180.0° |
| C6 | C1 | C7 | C8 | 80.9° | 90.0° |
| C1 | C6 | C5 | H5 | 179.3° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C6 | C1 | C7 | H71C | 158.1° | 150.0° |
| C6 | C1 | C7 | H72C | 40.1° | 30.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C7 | 178.6° | 180.0° |
| C2 | C3 | O3 | C20 | 162.5° | 162.6° |
| O3 | C3 | C2 | C1 | 178.7° | 180.0° |
| C3 | O3 | C20 | O4 | 28.2° | 27.1° |
| O3 | C3 | C2 | H2 | 1.3° | 0.0° |
| C3 | O3 | C20 | H201 | 148.5° | 145.7° |
| C3 | O3 | C20 | H202 | 92.1° | 91.4° |
| C2 | C1 | C7 | C8 | 100.6° | 90.0° |
| C2 | C1 | C6 | H6 | 179.6° | 179.9° |
| C2 | C1 | C7 | H71C | 20.4° | 29.9° |
| C2 | C1 | C7 | H72C | 138.4° | 150.0° |
| C1 | C7 | C8 | H71C | 121.0° | 120.0° |
| C1 | C7 | C8 | H72C | 121.0° | 119.9° |
| C1 | C7 | C8 | C9 | 109.9° | 180.0° |
| C7 | C1 | C6 | H6 | 2.1° | 0.0° |
| C7 | C1 | C2 | H2 | 1.4° | 0.0° |
| C1 | C7 | H71C | H72C | 116.9° | 120.0° |
| C1 | C7 | C8 | H81C | 131.4° | 60.0° |
| C1 | C7 | C8 | H82C | 8.9° | 60.0° |
| C7 | C8 | C9 | H81C | 118.8° | 120.0° |
| C7 | C8 | C9 | H82C | 118.8° | 120.0° |
| C7 | C8 | C9 | O1 | 5.1° | 180.0° |
| C7 | C8 | C9 | O2 | 174.2° | 0.1° |
| C8 | C7 | H71C | H72C | 117.0° | 120.1° |
| C7 | C8 | H81C | H82C | 123.6° | 120.1° |
| C8 | C9 | O1 | O2 | 179.1° | 179.9° |
| C9 | C8 | C7 | H71C | 11.1° | 60.0° |
| C9 | C8 | C7 | H72C | 129.1° | 60.0° |
| C9 | C8 | H81C | H82C | 123.5° | 119.9° |
| C8 | C9 | O1 | H1 | 179.1° | 180.0° |
| O1 | C9 | C8 | H81C | 113.7° | 60.0° |
| O1 | C9 | C8 | H82C | 123.9° | 60.0° |
| O2 | C9 | C8 | H81C | 67.0° | 120.1° |
| O2 | C9 | C8 | H82C | 55.4° | 120.0° |
| O2 | C9 | O1 | H1 | 0.0° | 0.1° |
| O4 | C20 | O3 | H201 | 120.3° | 118.6° |
| O4 | C20 | O3 | H202 | 120.3° | 118.5° |
| O4 | C20 | H201 | H202 | 119.2° | 122.9° |
| O3 | C20 | H201 | H202 | 119.2° | 122.7° |
| H5 | C5 | C6 | H6 | 0.7° | 0.1° |
| H71C | C7 | C8 | H81C | 107.7° | 180.0° |
| H71C | C7 | C8 | H82C | 129.8° | 59.9° |
| H72C | C7 | C8 | H81C | 10.4° | 59.9° |
| H72C | C7 | C8 | H82C | 112.1° | 180.0° |
