4IB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| I1 | C14 | sing | 2.10Å | 2.09Å | |
| C11 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| I2 | C15 | sing | 2.10Å | 2.09Å | |
| C15 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C7 | sing | 1.51Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | C3 | sing | 1.51Å | 1.55Å | |
| I4 | C4 | sing | 2.09Å | 2.09Å | |
| C1 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.37Å | |
| C2 | I3 | sing | 2.10Å | 2.09Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | C14 | 121.2° | 120.0° |
| O1 | C11 | C15 | 119.6° | 120.1° |
| C11 | O1 | H10 | 109.5° | 114.0° |
| I1 | C14 | C11 | 121.1° | 120.0° |
| I1 | C14 | C13 | 118.4° | 120.0° |
| C14 | C11 | C15 | 119.2° | 119.9° |
| C11 | C14 | C13 | 120.5° | 119.9° |
| C11 | C15 | I2 | 121.4° | 120.0° |
| C11 | C15 | C12 | 120.3° | 119.9° |
| C14 | C13 | C10 | 121.2° | 120.0° |
| C14 | C13 | H9 | 119.4° | 120.0° |
| I2 | C15 | C12 | 118.3° | 120.0° |
| C15 | C12 | C10 | 121.4° | 120.0° |
| C15 | C12 | H11 | 119.3° | 120.0° |
| C13 | C10 | C12 | 117.4° | 120.1° |
| C13 | C10 | C7 | 122.5° | 119.9° |
| C10 | C13 | H9 | 119.4° | 120.0° |
| C12 | C10 | C7 | 120.1° | 119.9° |
| C10 | C12 | H11 | 119.3° | 120.0° |
| C10 | C7 | C8 | 113.7° | 109.5° |
| C10 | C7 | C9 | 106.2° | 109.5° |
| C10 | C7 | C3 | 112.1° | 109.5° |
| C8 | C7 | C9 | 105.4° | 109.5° |
| C8 | C7 | C3 | 105.8° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.4° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C9 | C7 | C3 | 113.7° | 109.4° |
| C7 | C9 | H7 | 109.5° | 109.5° |
| C7 | C9 | H8 | 109.5° | 109.5° |
| C7 | C9 | H6 | 109.5° | 109.5° |
| C7 | C3 | C1 | 120.2° | 119.9° |
| C7 | C3 | C6 | 122.3° | 119.9° |
| I4 | C4 | C1 | 118.6° | 120.0° |
| I4 | C4 | C5 | 121.0° | 120.1° |
| C3 | C1 | C4 | 121.2° | 120.0° |
| C1 | C3 | C6 | 117.4° | 120.2° |
| C3 | C1 | H2 | 119.4° | 120.0° |
| C1 | C4 | C5 | 120.4° | 119.9° |
| C4 | C1 | H2 | 119.4° | 120.0° |
| C3 | C6 | C2 | 121.3° | 120.0° |
| C3 | C6 | H1 | 119.4° | 120.0° |
| C4 | C5 | C2 | 119.2° | 119.9° |
| C4 | C5 | O2 | 121.2° | 120.1° |
| C6 | C2 | C5 | 120.4° | 120.0° |
| C6 | C2 | I3 | 117.7° | 120.0° |
| C2 | C6 | H1 | 119.3° | 120.0° |
| C2 | C5 | O2 | 119.6° | 120.0° |
| C5 | C2 | I3 | 121.9° | 120.0° |
| C5 | O2 | H12 | 109.5° | 114.0° |
| H5 | C8 | H4 | 109.5° | 109.4° |
| H5 | C8 | H3 | 109.5° | 109.5° |
| H4 | C8 | H3 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H7 | C9 | H6 | 109.5° | 109.5° |
| H8 | C9 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | C14 | I1 | 0.0° | 0.3° |
| O1 | C11 | C14 | C15 | 180.0° | 179.8° |
| O1 | C11 | C14 | C13 | 179.9° | 180.0° |
| O1 | C11 | C15 | I2 | 0.0° | 0.2° |
| O1 | C11 | C15 | C12 | 180.0° | 180.0° |
| I1 | C14 | C11 | C13 | 179.9° | 179.8° |
| I1 | C14 | C11 | C15 | 180.0° | 180.0° |
| I1 | C14 | C13 | C10 | 179.9° | 179.7° |
| I1 | C14 | C13 | H9 | 0.1° | 0.3° |
| C14 | C11 | C15 | I2 | 180.0° | 180.0° |
| C14 | C11 | C15 | C12 | 0.0° | 0.2° |
| C11 | C14 | C13 | C10 | 0.0° | 0.0° |
| C11 | C14 | C13 | H9 | 180.0° | 180.0° |
| C14 | C11 | O1 | H10 | 180.0° | 90.0° |
| C15 | C11 | C14 | C13 | 0.1° | 0.2° |
| C11 | C15 | I2 | C12 | 180.0° | 179.8° |
| C11 | C15 | C12 | C10 | 0.2° | 0.0° |
| C11 | C15 | C12 | H11 | 179.8° | 180.0° |
| C15 | C11 | O1 | H10 | 0.0° | 90.2° |
| C14 | C13 | C10 | H9 | 180.0° | 180.0° |
| C14 | C13 | C10 | C12 | 0.2° | 0.3° |
| C14 | C13 | C10 | C7 | 179.8° | 180.0° |
| I2 | C15 | C12 | C10 | 179.8° | 179.8° |
| I2 | C15 | C12 | H11 | 0.1° | 0.2° |
| C15 | C12 | C10 | C13 | 0.3° | 0.3° |
| C15 | C12 | C10 | H11 | 180.0° | 179.9° |
| C15 | C12 | C10 | C7 | 179.9° | 180.0° |
| C13 | C10 | C12 | C7 | 179.6° | 179.7° |
| C13 | C10 | C7 | C8 | 11.2° | 174.6° |
| C13 | C10 | C7 | C9 | 104.1° | 65.4° |
| C13 | C10 | C7 | C3 | 131.1° | 54.6° |
| C13 | C10 | C12 | H11 | 179.8° | 179.8° |
| C12 | C10 | C7 | C8 | 169.2° | 5.7° |
| C12 | C10 | C7 | C9 | 75.5° | 114.3° |
| C12 | C10 | C7 | C3 | 49.3° | 125.7° |
| C12 | C10 | C13 | H9 | 179.8° | 179.7° |
| C10 | C7 | C8 | C9 | 115.8° | 120.0° |
| C10 | C7 | C8 | C3 | 123.5° | 120.0° |
| C10 | C7 | C9 | C3 | 123.8° | 120.0° |
| C10 | C7 | C3 | C1 | 43.4° | 58.9° |
| C10 | C7 | C3 | C6 | 137.1° | 121.1° |
| C10 | C7 | C8 | H5 | 180.0° | 59.9° |
| C10 | C7 | C8 | H4 | 60.0° | 60.0° |
| C10 | C7 | C8 | H3 | 60.0° | 180.0° |
| C10 | C7 | C9 | H7 | 180.0° | 180.0° |
| C10 | C7 | C9 | H8 | 60.0° | 60.0° |
| C10 | C7 | C9 | H6 | 60.0° | 60.0° |
| C7 | C10 | C12 | H11 | 0.1° | 0.1° |
| C7 | C10 | C13 | H9 | 0.2° | 0.0° |
| C8 | C7 | C9 | C3 | 115.4° | 120.0° |
| C8 | C7 | C3 | C1 | 81.0° | 61.1° |
| C8 | C7 | C3 | C6 | 98.5° | 118.9° |
| C7 | C8 | H5 | H4 | 120.0° | 119.9° |
| C7 | C8 | H5 | H3 | 120.0° | 120.1° |
| C7 | C8 | H4 | H3 | 120.0° | 120.0° |
| C8 | C7 | C9 | H7 | 59.1° | 60.0° |
| C8 | C7 | C9 | H8 | 179.1° | 180.0° |
| C8 | C7 | C9 | H6 | 60.9° | 60.0° |
| C9 | C7 | C3 | C1 | 163.9° | 178.9° |
| C9 | C7 | C3 | C6 | 16.6° | 1.1° |
| C9 | C7 | C8 | H5 | 64.2° | 60.1° |
| C9 | C7 | C8 | H4 | 55.8° | 180.0° |
| C9 | C7 | C8 | H3 | 175.8° | 60.0° |
| C7 | C9 | H7 | H8 | 120.0° | 120.0° |
| C7 | C9 | H7 | H6 | 120.0° | 120.0° |
| C7 | C9 | H8 | H6 | 120.0° | 120.0° |
| C7 | C3 | C1 | C6 | 179.5° | 180.0° |
| C7 | C3 | C1 | C4 | 179.9° | 180.0° |
| C7 | C3 | C6 | C2 | 179.7° | 180.0° |
| C7 | C3 | C1 | H2 | 0.1° | 0.3° |
| C7 | C3 | C6 | H1 | 0.3° | 0.0° |
| C3 | C7 | C8 | H5 | 56.5° | 179.9° |
| C3 | C7 | C8 | H4 | 176.5° | 60.0° |
| C3 | C7 | C8 | H3 | 63.5° | 60.0° |
| C3 | C7 | C9 | H7 | 56.2° | 60.0° |
| C3 | C7 | C9 | H8 | 63.7° | 60.0° |
| C3 | C7 | C9 | H6 | 176.2° | 180.0° |
| I4 | C4 | C1 | C3 | 179.8° | 180.0° |
| I4 | C4 | C1 | C5 | 179.9° | 180.0° |
| I4 | C4 | C5 | C2 | 179.9° | 180.0° |
| I4 | C4 | C5 | O2 | 0.0° | 0.1° |
| I4 | C4 | C1 | H2 | 0.2° | 0.3° |
| C3 | C1 | C4 | H2 | 180.0° | 179.7° |
| C3 | C1 | C4 | C5 | 0.3° | 0.0° |
| C1 | C3 | C6 | C2 | 0.2° | 0.1° |
| C1 | C3 | C6 | H1 | 179.8° | 180.0° |
| C4 | C1 | C3 | C6 | 0.4° | 0.0° |
| C1 | C4 | C5 | C2 | 0.1° | 0.0° |
| C1 | C4 | C5 | O2 | 179.9° | 179.9° |
| C3 | C6 | C2 | H1 | 180.0° | 179.9° |
| C3 | C6 | C2 | C5 | 0.0° | 0.0° |
| C3 | C6 | C2 | I3 | 179.9° | 180.0° |
| C6 | C3 | C1 | H2 | 179.6° | 179.7° |
| C4 | C5 | C2 | C6 | 0.1° | 0.0° |
| C4 | C5 | C2 | O2 | 179.9° | 179.9° |
| C4 | C5 | C2 | I3 | 180.0° | 180.0° |
| C5 | C4 | C1 | H2 | 179.7° | 179.7° |
| C4 | C5 | O2 | H12 | 180.0° | 89.9° |
| C6 | C2 | C5 | I3 | 179.9° | 180.0° |
| C6 | C2 | C5 | O2 | 180.0° | 179.9° |
| C5 | C2 | C6 | H1 | 180.0° | 180.0° |
| C2 | C5 | O2 | H12 | 0.1° | 90.0° |
| O2 | C5 | C2 | I3 | 0.1° | 0.1° |
| I3 | C2 | C6 | H1 | 0.1° | 0.0° |
| H5 | C8 | H4 | H3 | 120.0° | 120.0° |
| H7 | C9 | H8 | H6 | 120.0° | 120.0° |
