IHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | N10 | sing | 1.42Å | 1.43Å | |
| C13 | C9 | sing | 1.51Å | 1.51Å | |
| N10 | C9 | sing | 1.36Å | 1.42Å | |
| N10 | C5 | sing | 1.38Å | 1.41Å | |
| C9 | C8 | doub | 1.35Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.49Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | I20 | sing | 2.09Å | 2.09Å | |
| C8 | C7 | sing | 1.42Å | 1.48Å | |
| C6 | C7 | sing | 1.47Å | 1.49Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | O12 | doub | 1.22Å | 1.25Å | |
| C2 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| O11 | H8 | sing | 0.97Å | 0.95Å | |
| C13 | C10 | sing | 1.53Å | 59.94Å | |
| C10 | C11 | sing | 1.53Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | C14 | sing | 1.53Å | 0.00Å | |
| C14 | C15 | sing | 1.53Å | 0.00Å | |
| C15 | C16 | sing | 1.53Å | 0.00Å | |
| C10 | H4 | sing | 1.09Å | 0.00Å | |
| C10 | H9 | sing | 1.09Å | 0.00Å | |
| C11 | H10 | sing | 1.09Å | 0.00Å | |
| C11 | H11 | sing | 1.09Å | 0.00Å | |
| C12 | H12 | sing | 1.09Å | 0.00Å | |
| C12 | H13 | sing | 1.09Å | 0.00Å | |
| C14 | H14 | sing | 1.09Å | 0.00Å | |
| C14 | H15 | sing | 1.09Å | 0.00Å | |
| C15 | H16 | sing | 1.09Å | 0.00Å | |
| C15 | H17 | sing | 1.09Å | 0.00Å | |
| C16 | H18 | sing | 1.09Å | 0.00Å | |
| C16 | H19 | sing | 1.09Å | 0.00Å | |
| C16 | H20 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | N10 | C9 | 119.5° | 119.2° |
| O11 | N10 | C5 | 119.3° | 119.2° |
| N10 | O11 | H8 | 109.5° | 114.0° |
| C13 | C9 | N10 | 120.4° | 118.7° |
| C13 | C9 | C8 | 118.7° | 118.8° |
| C9 | C13 | H2 | 124.3° | 109.5° |
| C9 | C13 | H3 | 124.3° | 109.4° |
| C9 | C13 | C10 | 25.5° | 109.5° |
| C9 | N10 | C5 | 121.2° | 121.6° |
| N10 | C9 | C8 | 120.9° | 122.5° |
| N10 | C5 | C4 | 120.5° | 121.2° |
| N10 | C5 | C6 | 120.9° | 119.5° |
| C9 | C8 | I20 | 120.0° | 119.9° |
| C9 | C8 | C7 | 119.4° | 120.1° |
| C5 | C4 | C3 | 119.8° | 119.7° |
| C4 | C5 | C6 | 118.6° | 119.3° |
| C5 | C4 | H7 | 120.1° | 120.2° |
| C4 | C3 | C2 | 121.3° | 120.7° |
| C4 | C3 | H6 | 119.3° | 119.7° |
| C3 | C4 | H7 | 120.1° | 120.1° |
| C5 | C6 | C7 | 119.4° | 118.5° |
| C5 | C6 | C1 | 119.6° | 120.0° |
| C3 | C2 | C1 | 121.2° | 120.5° |
| C3 | C2 | H5 | 119.4° | 119.8° |
| C2 | C3 | H6 | 119.4° | 119.6° |
| I20 | C8 | C7 | 120.5° | 119.9° |
| C8 | C7 | C6 | 118.1° | 117.8° |
| C8 | C7 | O12 | 121.0° | 121.1° |
| C7 | C6 | C1 | 120.9° | 121.5° |
| C6 | C7 | O12 | 120.9° | 121.1° |
| C6 | C1 | C2 | 119.4° | 119.7° |
| C6 | C1 | H1 | 120.3° | 120.2° |
| C2 | C1 | H1 | 120.3° | 120.1° |
| C1 | C2 | H5 | 119.4° | 119.7° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | C10 | 124.3° | 109.5° |
| H3 | C13 | C10 | 124.3° | 109.5° |
| C13 | C10 | C11 | 90.0° | 109.5° |
| C13 | C10 | H4 | 90.0° | 109.5° |
| C13 | C10 | H9 | 90.0° | 109.5° |
| C10 | C11 | C12 | 90.0° | 109.5° |
| C11 | C10 | H4 | 90.0° | 109.4° |
| C11 | C10 | H9 | 90.0° | 109.5° |
| C10 | C11 | H10 | 90.0° | 109.5° |
| C10 | C11 | H11 | 90.0° | 109.5° |
| C11 | C12 | C14 | 90.0° | 109.5° |
| C12 | C11 | H10 | 90.0° | 109.4° |
| C12 | C11 | H11 | 90.0° | 109.5° |
| C11 | C12 | H12 | 90.0° | 109.4° |
| C11 | C12 | H13 | 90.0° | 109.5° |
| C12 | C14 | C15 | 90.0° | 109.5° |
| C14 | C12 | H12 | 90.0° | 109.5° |
| C14 | C12 | H13 | 90.0° | 109.5° |
| C12 | C14 | H14 | 90.0° | 109.5° |
| C12 | C14 | H15 | 90.0° | 109.5° |
| C14 | C15 | C16 | 90.0° | 109.4° |
| C15 | C14 | H14 | 90.0° | 109.5° |
| C15 | C14 | H15 | 90.0° | 109.5° |
| C14 | C15 | H16 | 90.0° | 109.5° |
| C14 | C15 | H17 | 90.0° | 109.5° |
| C16 | C15 | H16 | 90.0° | 109.5° |
| C16 | C15 | H17 | 90.0° | 109.4° |
| C15 | C16 | H18 | 90.0° | 109.5° |
| C15 | C16 | H19 | 90.0° | 109.4° |
| C15 | C16 | H20 | 90.0° | 109.5° |
| H4 | C10 | H9 | 90.0° | 109.5° |
| H10 | C11 | H11 | 90.0° | 109.5° |
| H12 | C12 | H13 | 90.0° | 109.5° |
| H14 | C14 | H15 | 90.0° | 109.5° |
| H16 | C15 | H17 | 90.0° | 109.5° |
| H18 | C16 | H19 | 90.0° | 109.4° |
| H18 | C16 | H20 | 90.0° | 109.5° |
| H19 | C16 | H20 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | N10 | C9 | C13 | 0.4° | 0.0° |
| O11 | N10 | C9 | C5 | 180.0° | 179.6° |
| O11 | N10 | C9 | C8 | 179.8° | 179.8° |
| O11 | N10 | C5 | C4 | 0.0° | 0.1° |
| O11 | N10 | C5 | C6 | 179.9° | 179.7° |
| C13 | C9 | N10 | C8 | 179.3° | 179.7° |
| C13 | C9 | N10 | C5 | 179.6° | 179.7° |
| C13 | C9 | C8 | I20 | 0.6° | 0.0° |
| C13 | C9 | C8 | C7 | 179.6° | 180.0° |
| C9 | C13 | H2 | H3 | 164.5° | 119.9° |
| C9 | C13 | H2 | C10 | 31.0° | 120.1° |
| C9 | C13 | H3 | C10 | 31.0° | 120.0° |
| C9 | C13 | C10 | C11 | 90.0° | 180.0° |
| C9 | C13 | C10 | H4 | 90.0° | 60.0° |
| C9 | C13 | C10 | H9 | 90.0° | 60.0° |
| C9 | N10 | C5 | C4 | 179.9° | 179.7° |
| C9 | N10 | C5 | C6 | 0.1° | 0.6° |
| N10 | C9 | C8 | I20 | 179.9° | 179.7° |
| N10 | C9 | C8 | C7 | 0.3° | 0.3° |
| N10 | C9 | C13 | H2 | 176.3° | 34.8° |
| N10 | C9 | C13 | H3 | 14.0° | 154.7° |
| C9 | N10 | O11 | H8 | 180.0° | 180.0° |
| N10 | C9 | C13 | C10 | 84.9° | 85.3° |
| C5 | N10 | C9 | C8 | 0.3° | 0.6° |
| N10 | C5 | C4 | C6 | 179.9° | 179.7° |
| N10 | C5 | C4 | C3 | 180.0° | 179.9° |
| N10 | C5 | C6 | C7 | 0.0° | 0.3° |
| N10 | C5 | C6 | C1 | 179.9° | 179.8° |
| N10 | C5 | C4 | H7 | 0.0° | 0.3° |
| C5 | N10 | O11 | H8 | 0.0° | 0.3° |
| C9 | C8 | I20 | C7 | 179.8° | 179.9° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | O12 | 179.9° | 180.0° |
| C8 | C9 | C13 | H2 | 4.4° | 144.9° |
| C8 | C9 | C13 | H3 | 166.7° | 25.0° |
| C8 | C9 | C13 | C10 | 94.5° | 95.0° |
| C5 | C4 | C3 | H7 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C5 | C4 | C3 | H6 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | C1 | 179.9° | 179.5° |
| C5 | C6 | C7 | O12 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H7 | 179.9° | 179.8° |
| I20 | C8 | C7 | C6 | 180.0° | 180.0° |
| I20 | C8 | C7 | O12 | 0.1° | 0.0° |
| C8 | C7 | C6 | O12 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 179.9° | 179.5° |
| C7 | C6 | C1 | C2 | 180.0° | 180.0° |
| C7 | C6 | C1 | H1 | 0.1° | 0.2° |
| C1 | C6 | C7 | O12 | 0.1° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H5 | 179.9° | 179.8° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| H1 | C1 | C2 | H5 | 0.1° | 0.1° |
| H2 | C13 | H3 | C10 | 164.5° | 120.0° |
| H2 | C13 | C10 | C11 | 90.0° | 60.0° |
| H2 | C13 | C10 | H4 | 90.0° | 179.9° |
| H2 | C13 | C10 | H9 | 90.0° | 60.1° |
| H3 | C13 | C10 | C11 | 90.0° | 60.0° |
| H3 | C13 | C10 | H4 | 90.0° | 59.9° |
| H3 | C13 | C10 | H9 | 90.0° | 180.0° |
| H5 | C2 | C3 | H6 | 0.0° | 0.0° |
| H6 | C3 | C4 | H7 | 0.1° | 0.2° |
| C13 | C10 | C11 | H4 | 90.0° | 120.0° |
| C13 | C10 | C11 | H9 | 90.0° | 120.0° |
| C13 | C10 | C11 | C12 | 90.0° | 180.0° |
| C13 | C10 | H4 | H9 | 90.0° | 120.1° |
| C13 | C10 | C11 | H10 | 90.0° | 60.0° |
| C13 | C10 | C11 | H11 | 90.0° | 60.0° |
| C10 | C11 | C12 | H10 | 90.0° | 120.0° |
| C10 | C11 | C12 | H11 | 90.0° | 120.0° |
| C10 | C11 | C12 | C14 | 90.0° | 180.0° |
| C11 | C10 | H4 | H9 | 90.0° | 120.0° |
| C10 | C11 | H10 | H11 | 90.0° | 120.0° |
| C10 | C11 | C12 | H12 | 90.0° | 60.0° |
| C10 | C11 | C12 | H13 | 90.0° | 60.0° |
| C11 | C12 | C14 | H12 | 90.0° | 120.0° |
| C11 | C12 | C14 | H13 | 90.0° | 120.0° |
| C11 | C12 | C14 | C15 | 90.0° | 180.0° |
| C12 | C11 | C10 | H4 | 90.0° | 60.0° |
| C12 | C11 | C10 | H9 | 90.0° | 60.0° |
| C12 | C11 | H10 | H11 | 90.0° | 120.0° |
| C11 | C12 | H12 | H13 | 90.0° | 120.0° |
| C11 | C12 | C14 | H14 | 90.0° | 60.0° |
| C11 | C12 | C14 | H15 | 90.0° | 60.0° |
| C12 | C14 | C15 | H14 | 90.0° | 120.0° |
| C12 | C14 | C15 | H15 | 90.0° | 120.0° |
| C12 | C14 | C15 | C16 | 90.0° | 180.0° |
| C14 | C12 | C11 | H10 | 90.0° | 60.0° |
| C14 | C12 | C11 | H11 | 90.0° | 60.0° |
| C14 | C12 | H12 | H13 | 90.0° | 120.0° |
| C12 | C14 | H14 | H15 | 90.0° | 120.0° |
| C12 | C14 | C15 | H16 | 90.0° | 60.0° |
| C12 | C14 | C15 | H17 | 90.0° | 60.0° |
| C14 | C15 | C16 | H16 | 90.0° | 120.0° |
| C14 | C15 | C16 | H17 | 90.0° | 120.0° |
| C15 | C14 | C12 | H12 | 90.0° | 60.0° |
| C15 | C14 | C12 | H13 | 90.0° | 60.0° |
| C15 | C14 | H14 | H15 | 90.0° | 120.0° |
| C14 | C15 | H16 | H17 | 90.0° | 120.0° |
| C14 | C15 | C16 | H18 | 90.0° | 60.1° |
| C14 | C15 | C16 | H19 | 90.0° | 180.0° |
| C14 | C15 | C16 | H20 | 90.0° | 60.0° |
| C16 | C15 | C14 | H14 | 90.0° | 60.0° |
| C16 | C15 | C14 | H15 | 90.0° | 60.0° |
| C16 | C15 | H16 | H17 | 90.0° | 120.0° |
| C15 | C16 | H18 | H19 | 90.0° | 119.9° |
| C15 | C16 | H18 | H20 | 90.0° | 120.1° |
| C15 | C16 | H19 | H20 | 90.0° | 120.0° |
| H4 | C10 | C11 | H10 | 90.0° | 180.0° |
| H4 | C10 | C11 | H11 | 90.0° | 60.0° |
| H9 | C10 | C11 | H10 | 90.0° | 60.0° |
| H9 | C10 | C11 | H11 | 90.0° | 180.0° |
| H10 | C11 | C12 | H12 | 90.0° | 180.0° |
| H10 | C11 | C12 | H13 | 90.0° | 60.0° |
| H11 | C11 | C12 | H12 | 90.0° | 60.0° |
| H11 | C11 | C12 | H13 | 90.0° | 180.0° |
| H12 | C12 | C14 | H14 | 90.0° | 180.0° |
| H12 | C12 | C14 | H15 | 90.0° | 60.0° |
| H13 | C12 | C14 | H14 | 90.0° | 60.0° |
| H13 | C12 | C14 | H15 | 90.0° | 180.0° |
| H14 | C14 | C15 | H16 | 90.0° | 180.0° |
| H14 | C14 | C15 | H17 | 90.0° | 60.0° |
| H15 | C14 | C15 | H16 | 90.0° | 60.0° |
| H15 | C14 | C15 | H17 | 90.0° | 179.9° |
| H16 | C15 | C16 | H18 | 90.0° | 59.9° |
| H16 | C15 | C16 | H19 | 90.0° | 60.0° |
| H16 | C15 | C16 | H20 | 90.0° | 180.0° |
| H17 | C15 | C16 | H18 | 90.0° | 180.0° |
| H17 | C15 | C16 | H19 | 90.0° | 60.0° |
| H17 | C15 | C16 | H20 | 90.0° | 59.9° |
| H18 | C16 | H19 | H20 | 90.0° | 120.0° |
