H5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C9 | sing | 1.43Å | 1.43Å | |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C8 | N3 | sing | 1.47Å | 1.47Å | |
| C11 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C7 | sing | 1.38Å | 1.36Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C12 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.39Å | 1.41Å | |
| C12 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | N5 | sing | 1.38Å | 1.33Å | |
| C14 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| N | C3 | sing | 1.34Å | 1.36Å | |
| C2 | O | sing | 1.46Å | 1.45Å | |
| C15 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C3 | O | sing | 1.34Å | 1.35Å | |
| C3 | O1 | doub | 1.21Å | 1.21Å | |
| C16 | F | sing | 1.40Å | 1.34Å | |
| C16 | F2 | sing | 1.40Å | 1.32Å | |
| C16 | F1 | sing | 1.40Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O2 | C10 | 110.8° | 113.7° |
| O2 | C9 | C8 | 111.6° | 109.3° |
| O2 | C9 | H12 | 108.9° | 109.6° |
| O2 | C9 | H13 | 108.9° | 109.5° |
| O2 | C10 | C11 | 111.1° | 109.2° |
| O2 | C10 | H10 | 109.1° | 109.5° |
| O2 | C10 | H11 | 109.1° | 109.5° |
| C9 | C8 | N3 | 109.8° | 109.2° |
| C8 | C9 | H12 | 108.9° | 109.5° |
| C8 | C9 | H13 | 108.9° | 109.5° |
| C9 | C8 | H14 | 109.4° | 109.5° |
| C9 | C8 | H15 | 109.4° | 109.5° |
| C10 | C11 | N3 | 109.8° | 109.2° |
| C10 | C11 | H4 | 109.4° | 109.5° |
| C10 | C11 | H5 | 109.4° | 109.5° |
| C11 | C10 | H10 | 109.1° | 109.5° |
| C11 | C10 | H11 | 109.1° | 109.5° |
| C8 | N3 | C11 | 113.0° | 110.8° |
| C8 | N3 | C7 | 122.7° | 111.0° |
| N3 | C8 | H14 | 109.4° | 109.5° |
| N3 | C8 | H15 | 109.4° | 109.6° |
| C11 | N3 | C7 | 121.2° | 111.0° |
| N3 | C11 | H4 | 109.4° | 109.5° |
| N3 | C11 | H5 | 109.4° | 109.5° |
| N3 | C7 | N1 | 117.4° | 119.1° |
| N3 | C7 | N2 | 116.8° | 119.2° |
| C | C1 | N | 112.5° | 110.6° |
| C | C1 | C2 | 113.7° | 110.5° |
| C | C1 | H1 | 109.9° | 110.6° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| N1 | C7 | N2 | 125.8° | 121.8° |
| C7 | N1 | C6 | 116.2° | 120.8° |
| C7 | N2 | C4 | 116.6° | 120.9° |
| N1 | C6 | C12 | 114.9° | 120.5° |
| N1 | C6 | C5 | 122.3° | 119.1° |
| N4 | C13 | C12 | 124.5° | 119.1° |
| C13 | N4 | C14 | 115.3° | 120.8° |
| N4 | C13 | H6 | 117.7° | 120.5° |
| C13 | C12 | C6 | 118.4° | 120.8° |
| C13 | C12 | C15 | 115.4° | 118.3° |
| C12 | C13 | H6 | 117.8° | 120.4° |
| N4 | C14 | N5 | 117.3° | 119.0° |
| N4 | C14 | N6 | 125.8° | 121.8° |
| N2 | C4 | C5 | 122.6° | 119.1° |
| N2 | C4 | N | 114.1° | 120.4° |
| C12 | C6 | C5 | 122.7° | 120.5° |
| C6 | C12 | C15 | 126.0° | 120.9° |
| C6 | C5 | C4 | 116.4° | 118.4° |
| C6 | C5 | H9 | 121.8° | 120.8° |
| N | C1 | C2 | 100.1° | 103.8° |
| C1 | N | C4 | 122.6° | 125.6° |
| C1 | N | C3 | 111.6° | 108.9° |
| N | C1 | H1 | 110.4° | 110.6° |
| C1 | C2 | O | 106.3° | 103.9° |
| C2 | C1 | H1 | 109.9° | 110.6° |
| C1 | C2 | H2 | 110.3° | 110.5° |
| C1 | C2 | H3 | 110.3° | 110.6° |
| C5 | C4 | N | 123.3° | 120.4° |
| C4 | C5 | H9 | 121.8° | 120.8° |
| C4 | N | C3 | 125.8° | 125.5° |
| C12 | C15 | N6 | 122.0° | 119.0° |
| C12 | C15 | C16 | 124.3° | 120.5° |
| N5 | C14 | N6 | 116.9° | 119.1° |
| C14 | N5 | H7 | 109.5° | 119.9° |
| C14 | N5 | H8 | 109.5° | 120.0° |
| C14 | N6 | C15 | 116.7° | 121.0° |
| N | C3 | O | 109.7° | 113.8° |
| N | C3 | O1 | 128.2° | 123.1° |
| C2 | O | C3 | 109.8° | 109.5° |
| O | C2 | H2 | 110.2° | 110.5° |
| O | C2 | H3 | 110.3° | 110.5° |
| N6 | C15 | C16 | 113.2° | 120.5° |
| C15 | C16 | F | 112.8° | 109.5° |
| C15 | C16 | F2 | 112.5° | 109.5° |
| C15 | C16 | F1 | 112.5° | 109.5° |
| O | C3 | O1 | 122.0° | 123.1° |
| F | C16 | F2 | 106.0° | 109.4° |
| F | C16 | F1 | 106.4° | 109.5° |
| F2 | C16 | F1 | 106.2° | 109.5° |
| H2 | C2 | H3 | 109.5° | 110.6° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H7 | N5 | H8 | 109.5° | 120.1° |
| H10 | C10 | H11 | 109.5° | 109.6° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.6° |
| H16 | C | H17 | 109.4° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | C8 | H12 | 120.3° | 120.0° |
| O2 | C9 | C8 | H13 | 120.3° | 119.9° |
| C9 | O2 | C10 | C11 | 59.8° | 58.7° |
| O2 | C9 | C8 | N3 | 54.8° | 56.9° |
| C9 | O2 | C10 | H10 | 180.0° | 178.6° |
| C9 | O2 | C10 | H11 | 60.5° | 61.2° |
| O2 | C9 | H12 | H13 | 119.0° | 120.1° |
| O2 | C9 | C8 | H14 | 174.8° | 63.0° |
| O2 | C9 | C8 | H15 | 65.3° | 176.8° |
| C10 | O2 | C9 | C8 | 59.3° | 58.7° |
| O2 | C10 | C11 | H10 | 120.2° | 119.9° |
| O2 | C10 | C11 | H11 | 120.3° | 120.0° |
| O2 | C10 | C11 | N3 | 56.1° | 56.9° |
| O2 | C10 | C11 | H4 | 64.0° | 176.8° |
| O2 | C10 | C11 | H5 | 176.2° | 63.1° |
| O2 | C10 | H10 | H11 | 119.3° | 120.2° |
| C10 | O2 | C9 | H12 | 61.0° | 61.3° |
| C10 | O2 | C9 | H13 | 179.6° | 178.6° |
| C9 | C8 | N3 | H14 | 120.0° | 119.9° |
| C9 | C8 | N3 | H15 | 120.1° | 119.9° |
| C9 | C8 | N3 | C11 | 52.4° | 58.6° |
| C9 | C8 | N3 | C7 | 147.6° | 177.6° |
| C8 | C9 | H12 | H13 | 119.0° | 120.1° |
| C9 | C8 | H14 | H15 | 119.9° | 120.1° |
| C10 | C11 | N3 | C8 | 53.2° | 58.6° |
| C10 | C11 | N3 | H4 | 120.1° | 119.9° |
| C10 | C11 | N3 | H5 | 120.0° | 119.9° |
| C10 | C11 | N3 | C7 | 146.5° | 177.6° |
| C10 | C11 | H4 | H5 | 119.8° | 120.1° |
| C11 | C10 | H10 | H11 | 119.3° | 120.1° |
| C8 | N3 | C11 | C7 | 160.3° | 123.8° |
| C8 | N3 | C7 | N1 | 12.3° | 108.4° |
| C8 | N3 | C7 | N2 | 170.0° | 71.7° |
| C8 | N3 | C11 | H4 | 66.9° | 178.5° |
| C8 | N3 | C11 | H5 | 173.2° | 61.3° |
| N3 | C8 | C9 | H12 | 65.6° | 63.2° |
| N3 | C8 | C9 | H13 | 175.1° | 176.7° |
| N3 | C8 | H14 | H15 | 119.8° | 120.2° |
| C11 | N3 | C7 | N1 | 170.6° | 15.3° |
| C11 | N3 | C7 | N2 | 11.6° | 164.6° |
| N3 | C11 | H4 | H5 | 119.8° | 120.2° |
| N3 | C11 | C10 | H10 | 176.4° | 176.8° |
| N3 | C11 | C10 | H11 | 64.1° | 63.1° |
| C11 | N3 | C8 | H14 | 172.4° | 61.3° |
| C11 | N3 | C8 | H15 | 67.7° | 178.5° |
| N3 | C7 | N1 | N2 | 177.5° | 179.9° |
| N3 | C7 | N1 | C6 | 176.9° | 180.0° |
| N3 | C7 | N2 | C4 | 174.5° | 179.7° |
| C7 | N3 | C11 | H4 | 93.4° | 57.7° |
| C7 | N3 | C11 | H5 | 26.5° | 62.4° |
| C7 | N3 | C8 | H14 | 27.6° | 62.5° |
| C7 | N3 | C8 | H15 | 92.3° | 57.7° |
| C | C1 | N | C2 | 121.0° | 118.6° |
| C | C1 | N | H1 | 123.2° | 122.8° |
| C | C1 | C2 | H1 | 123.6° | 122.8° |
| C | C1 | N | C4 | 73.0° | 61.4° |
| C | C1 | N | C3 | 106.8° | 118.6° |
| C | C1 | C2 | O | 105.0° | 118.6° |
| C | C1 | C2 | H2 | 135.5° | 122.8° |
| C | C1 | C2 | H3 | 14.5° | 0.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| N1 | C7 | N2 | C4 | 3.0° | 0.2° |
| C7 | N1 | C6 | C12 | 178.9° | 180.0° |
| C7 | N1 | C6 | C5 | 2.2° | 0.3° |
| N2 | C7 | N1 | C6 | 0.6° | 0.1° |
| C7 | N2 | C4 | C5 | 2.7° | 0.2° |
| C7 | N2 | C4 | N | 174.9° | 180.0° |
| N1 | C6 | C12 | C13 | 41.6° | 129.5° |
| N1 | C6 | C12 | C5 | 179.0° | 179.7° |
| N1 | C6 | C5 | C4 | 2.4° | 0.3° |
| N1 | C6 | C12 | C15 | 143.0° | 50.9° |
| N1 | C6 | C5 | H9 | 177.6° | 179.7° |
| N4 | C13 | C12 | H6 | 180.0° | 179.9° |
| N4 | C13 | C12 | C6 | 171.9° | 179.7° |
| N4 | C13 | C12 | C15 | 4.0° | 0.0° |
| C13 | N4 | C14 | N5 | 177.1° | 180.0° |
| C13 | N4 | C14 | N6 | 2.5° | 0.0° |
| C12 | C13 | N4 | C14 | 0.3° | 0.0° |
| C13 | C12 | C6 | C15 | 175.4° | 179.7° |
| C13 | C12 | C6 | C5 | 137.4° | 50.2° |
| C13 | C12 | C15 | N6 | 5.4° | 0.0° |
| C13 | C12 | C15 | C16 | 166.5° | 180.0° |
| N4 | C14 | N5 | N6 | 179.6° | 180.0° |
| N4 | C14 | N6 | C15 | 1.1° | 0.0° |
| C14 | N4 | C13 | H6 | 179.7° | 180.0° |
| N4 | C14 | N5 | H7 | 0.0° | 180.0° |
| N4 | C14 | N5 | H8 | 120.0° | 0.0° |
| N2 | C4 | C5 | C6 | 0.2° | 0.0° |
| N2 | C4 | N | C1 | 12.0° | 175.0° |
| N2 | C4 | C5 | N | 177.4° | 179.8° |
| N2 | C4 | N | C3 | 168.3° | 5.0° |
| N2 | C4 | C5 | H9 | 179.8° | 179.9° |
| C12 | C6 | C5 | C4 | 178.7° | 180.0° |
| C6 | C12 | C15 | N6 | 170.1° | 179.7° |
| C6 | C12 | C15 | C16 | 18.0° | 0.3° |
| C6 | C12 | C13 | H6 | 8.0° | 0.3° |
| C12 | C6 | C5 | H9 | 1.3° | 0.0° |
| C6 | C5 | C4 | H9 | 180.0° | 179.9° |
| C6 | C5 | C4 | N | 177.2° | 179.8° |
| C5 | C6 | C12 | C15 | 38.0° | 129.5° |
| N | C1 | C2 | H1 | 116.2° | 118.6° |
| C1 | N | C4 | C5 | 165.6° | 5.2° |
| C1 | N | C4 | C3 | 179.7° | 180.0° |
| N | C1 | C2 | O | 15.2° | 0.1° |
| C1 | N | C3 | O | 7.7° | 0.0° |
| C1 | N | C3 | O1 | 175.9° | 180.0° |
| N | C1 | C2 | H2 | 104.3° | 118.6° |
| N | C1 | C2 | H3 | 134.7° | 118.6° |
| N | C1 | C | H16 | 180.0° | 60.0° |
| N | C1 | C | H17 | 60.0° | 180.0° |
| N | C1 | C | H18 | 60.0° | 59.9° |
| C2 | C1 | N | C4 | 166.0° | 180.0° |
| C2 | C1 | N | C3 | 14.2° | 0.1° |
| C1 | C2 | O | H2 | 119.5° | 118.5° |
| C1 | C2 | O | H3 | 119.5° | 118.6° |
| C1 | C2 | O | C3 | 12.2° | 0.0° |
| C1 | C2 | H2 | H3 | 121.5° | 122.8° |
| C2 | C1 | C | H16 | 67.2° | 54.4° |
| C2 | C1 | C | H17 | 172.9° | 65.6° |
| C2 | C1 | C | H18 | 52.8° | 174.4° |
| C5 | C4 | N | C3 | 14.1° | 174.7° |
| C4 | N | C3 | O | 172.5° | 180.0° |
| C4 | N | C3 | O1 | 3.9° | 0.0° |
| C4 | N | C1 | H1 | 50.2° | 61.4° |
| N | C4 | C5 | H9 | 2.8° | 0.3° |
| C12 | C15 | N6 | C14 | 3.1° | 0.0° |
| C12 | C15 | N6 | C16 | 172.7° | 180.0° |
| C12 | C15 | C16 | F | 40.9° | 69.4° |
| C12 | C15 | C16 | F2 | 79.0° | 50.6° |
| C12 | C15 | C16 | F1 | 161.1° | 170.6° |
| C15 | C12 | C13 | H6 | 176.1° | 180.0° |
| N5 | C14 | N6 | C15 | 178.5° | 180.0° |
| C14 | N5 | H7 | H8 | 120.0° | 180.0° |
| C14 | N6 | C15 | C16 | 169.6° | 180.0° |
| N6 | C14 | N5 | H7 | 179.6° | 0.0° |
| N6 | C14 | N5 | H8 | 60.4° | 180.0° |
| N | C3 | O | C2 | 3.1° | 0.0° |
| N | C3 | O | O1 | 176.7° | 180.0° |
| C3 | N | C1 | H1 | 130.0° | 118.6° |
| C2 | O | C3 | O1 | 173.6° | 180.0° |
| O | C2 | C1 | H1 | 131.4° | 118.6° |
| O | C2 | H2 | H3 | 121.5° | 122.8° |
| N6 | C15 | C16 | F | 131.7° | 110.6° |
| N6 | C15 | C16 | F2 | 108.5° | 129.4° |
| N6 | C15 | C16 | F1 | 11.4° | 9.4° |
| C15 | C16 | F | F2 | 123.5° | 120.0° |
| C15 | C16 | F | F1 | 123.7° | 120.0° |
| C15 | C16 | F2 | F1 | 123.4° | 120.0° |
| C3 | O | C2 | H2 | 107.3° | 118.6° |
| C3 | O | C2 | H3 | 131.6° | 118.6° |
| F | C16 | F2 | F1 | 112.9° | 120.0° |
| H1 | C1 | C2 | H2 | 11.9° | 0.0° |
| H1 | C1 | C2 | H3 | 109.2° | 122.8° |
| H1 | C1 | C | H16 | 56.5° | 177.1° |
| H1 | C1 | C | H17 | 63.5° | 57.2° |
| H1 | C1 | C | H18 | 176.5° | 62.9° |
| H4 | C11 | C10 | H10 | 56.3° | 63.3° |
| H4 | C11 | C10 | H11 | 175.8° | 56.9° |
| H5 | C11 | C10 | H10 | 63.6° | 56.8° |
| H5 | C11 | C10 | H11 | 55.9° | 177.0° |
| H12 | C9 | C8 | H14 | 54.5° | 176.9° |
| H12 | C9 | C8 | H15 | 174.4° | 56.8° |
| H13 | C9 | C8 | H14 | 64.9° | 56.9° |
| H13 | C9 | C8 | H15 | 55.0° | 63.3° |
| H16 | C | H17 | H18 | 120.0° | 120.1° |
