9H2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | sing | 1.43Å | 1.42Å | |
| I2 | C3 | sing | 2.10Å | 2.12Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| N1 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | I1 | sing | 2.10Å | 2.13Å | |
| C10 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | C1 | 110.8° | 109.5° |
| O1 | C11 | H6 | 109.1° | 109.5° |
| O1 | C11 | H7 | 109.2° | 109.4° |
| C11 | O1 | H8 | 109.5° | 114.0° |
| I2 | C3 | C2 | 114.3° | 120.0° |
| I2 | C3 | C4 | 126.1° | 120.0° |
| C3 | C2 | C1 | 121.6° | 120.1° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C3 | C2 | H1 | 119.2° | 119.9° |
| C2 | C1 | C11 | 120.2° | 119.9° |
| C2 | C1 | C6 | 118.6° | 120.1° |
| C1 | C2 | H1 | 119.2° | 120.0° |
| C11 | C1 | C6 | 121.2° | 120.0° |
| C1 | C11 | H6 | 109.1° | 109.5° |
| C1 | C11 | H7 | 109.1° | 109.5° |
| C3 | C4 | N1 | 123.1° | 120.1° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C1 | C6 | C5 | 121.0° | 120.0° |
| C1 | C6 | O2 | 116.2° | 120.0° |
| N1 | C4 | C5 | 117.5° | 120.1° |
| C4 | N1 | C10 | 123.5° | 125.7° |
| C4 | N1 | C7 | 128.5° | 125.6° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | I1 | 120.7° | 120.0° |
| C5 | C6 | O2 | 122.8° | 120.0° |
| C6 | C5 | I1 | 119.5° | 120.1° |
| C6 | O2 | H9 | 109.5° | 114.1° |
| C10 | N1 | C7 | 108.0° | 108.7° |
| N1 | C10 | C9 | 108.9° | 108.2° |
| N1 | C10 | H5 | 125.6° | 125.9° |
| N1 | C7 | C8 | 108.6° | 108.2° |
| N1 | C7 | H2 | 125.7° | 125.9° |
| C10 | C9 | C8 | 107.1° | 107.5° |
| C10 | C9 | H4 | 126.4° | 126.2° |
| C9 | C10 | H5 | 125.6° | 125.9° |
| C7 | C8 | C9 | 107.4° | 107.5° |
| C8 | C7 | H2 | 125.7° | 125.9° |
| C7 | C8 | H3 | 126.3° | 126.3° |
| C9 | C8 | H3 | 126.3° | 126.2° |
| C8 | C9 | H4 | 126.5° | 126.3° |
| H6 | C11 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | C1 | C2 | 2.4° | 0.3° |
| O1 | C11 | C1 | H6 | 120.2° | 120.0° |
| O1 | C11 | C1 | H7 | 120.2° | 120.0° |
| O1 | C11 | C1 | C6 | 178.2° | 180.0° |
| O1 | C11 | H6 | H7 | 119.4° | 119.9° |
| I2 | C3 | C2 | C4 | 179.5° | 179.9° |
| I2 | C3 | C2 | C1 | 179.6° | 180.0° |
| I2 | C3 | C4 | N1 | 1.8° | 0.1° |
| I2 | C3 | C4 | C5 | 179.9° | 180.0° |
| I2 | C3 | C2 | H1 | 0.4° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C11 | 179.9° | 179.7° |
| C3 | C2 | C1 | C6 | 0.5° | 0.1° |
| C2 | C3 | C4 | N1 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C1 | C11 | C6 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | O2 | 179.9° | 180.0° |
| C2 | C1 | C11 | H6 | 117.8° | 120.3° |
| C2 | C1 | C11 | H7 | 122.6° | 119.7° |
| C11 | C1 | C6 | C5 | 179.8° | 179.7° |
| C11 | C1 | C6 | O2 | 0.7° | 0.3° |
| C11 | C1 | C2 | H1 | 0.0° | 0.3° |
| C1 | C11 | H6 | H7 | 119.4° | 120.0° |
| C1 | C11 | O1 | H8 | 180.0° | 179.9° |
| C3 | C4 | N1 | C5 | 178.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | N1 | C10 | 102.4° | 65.0° |
| C3 | C4 | N1 | C7 | 79.0° | 114.7° |
| C3 | C4 | C5 | I1 | 179.8° | 179.9° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | O2 | 179.0° | 180.0° |
| C1 | C6 | C5 | I1 | 179.2° | 179.9° |
| C6 | C1 | C2 | H1 | 179.5° | 180.0° |
| C6 | C1 | C11 | H6 | 61.6° | 60.0° |
| C6 | C1 | C11 | H7 | 58.0° | 59.9° |
| C1 | C6 | O2 | H9 | 180.0° | 90.0° |
| N1 | C4 | C5 | C6 | 178.7° | 180.0° |
| C4 | N1 | C10 | C7 | 178.9° | 179.7° |
| N1 | C4 | C5 | I1 | 1.8° | 0.0° |
| C4 | N1 | C10 | C9 | 178.9° | 179.8° |
| C4 | N1 | C7 | C8 | 178.9° | 180.0° |
| C4 | N1 | C7 | H2 | 1.1° | 0.0° |
| C4 | N1 | C10 | H5 | 1.2° | 0.0° |
| C4 | C5 | C6 | I1 | 179.6° | 179.9° |
| C4 | C5 | C6 | O2 | 179.4° | 180.0° |
| C5 | C4 | N1 | C10 | 75.9° | 115.0° |
| C5 | C4 | N1 | C7 | 102.7° | 65.3° |
| C5 | C6 | O2 | H9 | 0.9° | 90.0° |
| O2 | C6 | C5 | I1 | 0.2° | 0.0° |
| N1 | C10 | C9 | H5 | 180.0° | 179.8° |
| C10 | N1 | C7 | C8 | 0.1° | 0.2° |
| N1 | C10 | C9 | C8 | 0.1° | 0.4° |
| C10 | N1 | C7 | H2 | 179.9° | 179.8° |
| N1 | C10 | C9 | H4 | 179.8° | 179.8° |
| C7 | N1 | C10 | C9 | 0.0° | 0.4° |
| N1 | C7 | C8 | H2 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 0.2° | 0.0° |
| N1 | C7 | C8 | H3 | 179.8° | 180.0° |
| C7 | N1 | C10 | H5 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.2° | 0.3° |
| C10 | C9 | C8 | H4 | 180.0° | 179.7° |
| C10 | C9 | C8 | H3 | 179.8° | 179.7° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H4 | 179.8° | 180.0° |
| C9 | C8 | C7 | H2 | 179.8° | 180.0° |
| C8 | C9 | C10 | H5 | 179.8° | 179.7° |
| H2 | C7 | C8 | H3 | 0.2° | 0.0° |
| H3 | C8 | C9 | H4 | 0.2° | 0.0° |
| H4 | C9 | C10 | H5 | 0.2° | 0.0° |
| H6 | C11 | O1 | H8 | 59.8° | 59.9° |
| H7 | C11 | O1 | H8 | 59.8° | 60.0° |
