8KI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | doub | 1.21Å | 1.19Å | |
| C11 | C06 | sing | 1.53Å | 1.52Å | |
| O05 | C05 | sing | 1.43Å | 1.41Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| O03 | C07 | sing | 1.43Å | 1.41Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C06 | O06 | sing | 1.43Å | 1.41Å | |
| C01 | C04 | sing | 1.48Å | 1.54Å | |
| C01 | N01 | sing | 1.35Å | 1.45Å | |
| O04 | C08 | sing | 1.46Å | 1.44Å | |
| O04 | C04 | sing | 1.41Å | 1.43Å | |
| C08 | C10 | sing | 1.53Å | 1.55Å | |
| C04 | N02 | sing | 1.47Å | 1.45Å | |
| N01 | C02 | sing | 1.48Å | 1.46Å | |
| N02 | C03 | sing | 1.35Å | 1.44Å | |
| C10 | C09 | sing | 1.52Å | 1.55Å | |
| C12 | C09 | sing | 1.53Å | 1.53Å | |
| C02 | C09 | sing | 1.50Å | 1.54Å | |
| C02 | C03 | sing | 1.49Å | 1.52Å | |
| C03 | O02 | doub | 1.21Å | 1.17Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| N02 | H11 | sing | 0.97Å | 1.00Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| O05 | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| O06 | H17 | sing | 0.97Å | 0.95Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C07 | H19 | sing | 1.09Å | 1.10Å | |
| O03 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C04 | 120.5° | 119.8° |
| O01 | C01 | N01 | 120.2° | 119.8° |
| C11 | C06 | C05 | 106.9° | 109.5° |
| C11 | C06 | C07 | 107.9° | 109.5° |
| C11 | C06 | O06 | 109.2° | 109.5° |
| C06 | C11 | H14 | 109.5° | 109.4° |
| C06 | C11 | H15 | 109.5° | 109.5° |
| C06 | C11 | H16 | 109.5° | 109.5° |
| O05 | C05 | C06 | 109.5° | 109.4° |
| O05 | C05 | C04 | 109.1° | 109.4° |
| O05 | C05 | H12 | 109.1° | 109.5° |
| C05 | O05 | H13 | 109.5° | 114.0° |
| C06 | C05 | C04 | 114.3° | 109.5° |
| C05 | C06 | C07 | 112.4° | 109.5° |
| C05 | C06 | O06 | 111.5° | 109.5° |
| C06 | C05 | H12 | 107.3° | 109.5° |
| C05 | C04 | C01 | 109.6° | 106.0° |
| C05 | C04 | O04 | 110.9° | 105.9° |
| C05 | C04 | N02 | 108.5° | 105.0° |
| C04 | C05 | H12 | 107.3° | 109.5° |
| O03 | C07 | C06 | 109.2° | 109.5° |
| O03 | C07 | H18 | 109.5° | 109.5° |
| O03 | C07 | H19 | 109.5° | 109.5° |
| C07 | O03 | H20 | 109.5° | 114.1° |
| C07 | C06 | O06 | 108.9° | 109.4° |
| C06 | C07 | H18 | 109.5° | 109.5° |
| C06 | C07 | H19 | 109.5° | 109.5° |
| C06 | O06 | H17 | 109.5° | 114.0° |
| C04 | C01 | N01 | 119.3° | 120.4° |
| C01 | C04 | O04 | 110.6° | 117.1° |
| C01 | C04 | N02 | 110.3° | 112.8° |
| C01 | N01 | C02 | 121.0° | 117.3° |
| C01 | N01 | H6 | 119.5° | 121.4° |
| C08 | O04 | C04 | 115.3° | 114.5° |
| O04 | C08 | C10 | 112.0° | 110.1° |
| O04 | C08 | H9 | 108.8° | 109.3° |
| O04 | C08 | H10 | 108.8° | 109.3° |
| O04 | C04 | N02 | 106.8° | 109.1° |
| C08 | C10 | C09 | 114.5° | 110.1° |
| C08 | C10 | H7 | 108.2° | 109.4° |
| C08 | C10 | H8 | 108.2° | 109.2° |
| C10 | C08 | H9 | 108.8° | 109.4° |
| C10 | C08 | H10 | 108.8° | 109.4° |
| C04 | N02 | C03 | 120.7° | 117.2° |
| C04 | N02 | H11 | 119.7° | 121.4° |
| N01 | C02 | C09 | 112.2° | 107.5° |
| N01 | C02 | C03 | 110.6° | 109.9° |
| N01 | C02 | H5 | 108.2° | 108.0° |
| C02 | N01 | H6 | 119.5° | 121.4° |
| N02 | C03 | C02 | 120.5° | 120.9° |
| N02 | C03 | O02 | 119.9° | 119.6° |
| C03 | N02 | H11 | 119.6° | 121.4° |
| C10 | C09 | C12 | 111.6° | 108.3° |
| C10 | C09 | C02 | 113.6° | 115.4° |
| C10 | C09 | H4 | 107.5° | 108.3° |
| C09 | C10 | H7 | 108.2° | 109.4° |
| C09 | C10 | H8 | 108.2° | 109.4° |
| C12 | C09 | C02 | 108.5° | 108.3° |
| C09 | C12 | H1 | 109.5° | 109.5° |
| C09 | C12 | H2 | 109.5° | 109.5° |
| C09 | C12 | H3 | 109.5° | 109.5° |
| C12 | C09 | H4 | 107.8° | 108.1° |
| C09 | C02 | C03 | 111.1° | 113.7° |
| C02 | C09 | H4 | 107.6° | 108.3° |
| C09 | C02 | H5 | 107.2° | 108.8° |
| C02 | C03 | O02 | 119.6° | 119.5° |
| C03 | C02 | H5 | 107.4° | 108.8° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H1 | C12 | H3 | 109.5° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.3° |
| H9 | C08 | H10 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H18 | C07 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C04 | C05 | 27.8° | 38.9° |
| O01 | C01 | C04 | N01 | 179.8° | 180.0° |
| O01 | C01 | C04 | O04 | 94.9° | 78.8° |
| O01 | C01 | C04 | N02 | 147.1° | 153.3° |
| O01 | C01 | N01 | C02 | 179.3° | 166.8° |
| O01 | C01 | N01 | H6 | 0.7° | 13.2° |
| C11 | C06 | C05 | O05 | 57.0° | 61.9° |
| C11 | C06 | C05 | C07 | 118.2° | 120.0° |
| C11 | C06 | C05 | O06 | 119.2° | 120.0° |
| C11 | C06 | C05 | C04 | 179.8° | 58.1° |
| C11 | C06 | C07 | O03 | 41.2° | 60.0° |
| C11 | C06 | C07 | O06 | 118.4° | 120.0° |
| C11 | C06 | C05 | H12 | 61.4° | 178.1° |
| C06 | C11 | H14 | H15 | 120.0° | 120.0° |
| C06 | C11 | H14 | H16 | 120.0° | 120.0° |
| C06 | C11 | H15 | H16 | 120.0° | 120.0° |
| C11 | C06 | O06 | H17 | 180.0° | 180.0° |
| C11 | C06 | C07 | H18 | 78.7° | 180.0° |
| C11 | C06 | C07 | H19 | 161.2° | 60.1° |
| O05 | C05 | C06 | C04 | 122.8° | 119.9° |
| O05 | C05 | C06 | H12 | 118.3° | 120.0° |
| O05 | C05 | C04 | H12 | 118.1° | 120.0° |
| O05 | C05 | C06 | C07 | 175.1° | 58.1° |
| O05 | C05 | C06 | O06 | 62.3° | 178.1° |
| O05 | C05 | C04 | C01 | 43.8° | 95.6° |
| O05 | C05 | C04 | O04 | 166.3° | 139.4° |
| O05 | C05 | C04 | N02 | 76.7° | 24.0° |
| C06 | C05 | C04 | H12 | 118.9° | 120.0° |
| C05 | C06 | C07 | O03 | 158.8° | 180.0° |
| C05 | C06 | C07 | O06 | 124.0° | 120.0° |
| C06 | C05 | C04 | C01 | 166.8° | 144.4° |
| C06 | C05 | C04 | O04 | 70.7° | 19.4° |
| C06 | C05 | C04 | N02 | 46.4° | 95.9° |
| C06 | C05 | O05 | H13 | 173.5° | 51.9° |
| C05 | C06 | C11 | H14 | 180.0° | 54.6° |
| C05 | C06 | C11 | H15 | 60.0° | 174.6° |
| C05 | C06 | C11 | H16 | 60.0° | 65.4° |
| C05 | C06 | O06 | H17 | 62.2° | 60.0° |
| C05 | C06 | C07 | H18 | 38.9° | 59.9° |
| C05 | C06 | C07 | H19 | 81.2° | 60.0° |
| C04 | C05 | C06 | C07 | 62.1° | 178.1° |
| C04 | C05 | C06 | O06 | 60.5° | 61.9° |
| C05 | C04 | C01 | O04 | 122.7° | 117.8° |
| C05 | C04 | C01 | N02 | 119.4° | 114.4° |
| C05 | C04 | C01 | N01 | 152.5° | 141.0° |
| C05 | C04 | O04 | C08 | 148.3° | 168.8° |
| C05 | C04 | O04 | N02 | 118.0° | 112.5° |
| C05 | C04 | N02 | C03 | 154.5° | 150.0° |
| C05 | C04 | N02 | H11 | 25.4° | 30.0° |
| C04 | C05 | O05 | H13 | 47.7° | 68.1° |
| O03 | C07 | C06 | H18 | 120.0° | 120.1° |
| O03 | C07 | C06 | H19 | 120.0° | 120.0° |
| O03 | C07 | C06 | O06 | 77.1° | 60.0° |
| O03 | C07 | H18 | H19 | 120.1° | 120.0° |
| C07 | C06 | C05 | H12 | 56.8° | 61.9° |
| C07 | C06 | C11 | H14 | 58.9° | 174.7° |
| C07 | C06 | C11 | H15 | 61.1° | 65.4° |
| C07 | C06 | C11 | H16 | 178.9° | 54.7° |
| C07 | C06 | O06 | H17 | 62.4° | 60.0° |
| C06 | C07 | H18 | H19 | 120.1° | 119.9° |
| C06 | C07 | O03 | H20 | 180.0° | 180.0° |
| O06 | C06 | C05 | H12 | 179.4° | 58.1° |
| O06 | C06 | C11 | H14 | 59.3° | 65.4° |
| O06 | C06 | C11 | H15 | 179.3° | 54.6° |
| O06 | C06 | C11 | H16 | 60.7° | 174.6° |
| O06 | C06 | C07 | H18 | 162.9° | 60.1° |
| O06 | C06 | C07 | H19 | 42.9° | 180.0° |
| C01 | C04 | O04 | C08 | 26.4° | 73.4° |
| C01 | C04 | O04 | N02 | 120.1° | 129.6° |
| C04 | C01 | N01 | C02 | 0.5° | 13.2° |
| C01 | C04 | N02 | C03 | 34.5° | 35.0° |
| C04 | C01 | N01 | H6 | 179.5° | 166.7° |
| C01 | C04 | N02 | H11 | 145.5° | 145.0° |
| C01 | C04 | C05 | H12 | 74.3° | 24.4° |
| N01 | C01 | C04 | O04 | 84.9° | 101.2° |
| N01 | C01 | C04 | N02 | 33.1° | 26.6° |
| C01 | N01 | C02 | H6 | 180.0° | 180.0° |
| C01 | N01 | C02 | C09 | 93.0° | 81.4° |
| C01 | N01 | C02 | C03 | 31.5° | 42.9° |
| C01 | N01 | C02 | H5 | 148.9° | 161.4° |
| O04 | C08 | C10 | H9 | 120.4° | 120.1° |
| O04 | C08 | C10 | H10 | 120.4° | 120.1° |
| C08 | O04 | C04 | N02 | 93.7° | 56.3° |
| O04 | C08 | C10 | C09 | 101.9° | 105.6° |
| O04 | C08 | C10 | H7 | 137.4° | 134.1° |
| O04 | C08 | C10 | H8 | 18.8° | 14.5° |
| O04 | C08 | H9 | H10 | 118.9° | 119.6° |
| C04 | O04 | C08 | C10 | 85.5° | 59.4° |
| O04 | C04 | N02 | C03 | 85.8° | 97.0° |
| C04 | O04 | C08 | H9 | 34.9° | 60.8° |
| C04 | O04 | C08 | H10 | 154.1° | 179.5° |
| O04 | C04 | N02 | H11 | 94.2° | 83.1° |
| O04 | C04 | C05 | H12 | 48.2° | 100.6° |
| C08 | C10 | C09 | H7 | 120.7° | 120.2° |
| C08 | C10 | C09 | H8 | 120.7° | 120.0° |
| C08 | C10 | C09 | C12 | 69.9° | 168.0° |
| C08 | C10 | C09 | C02 | 53.1° | 70.5° |
| C08 | C10 | C09 | H4 | 172.1° | 51.0° |
| C08 | C10 | H7 | H8 | 117.7° | 119.5° |
| C10 | C08 | H9 | H10 | 118.8° | 119.7° |
| C04 | N02 | C03 | H11 | 180.0° | 180.0° |
| C04 | N02 | C03 | C02 | 3.4° | 4.0° |
| C04 | N02 | C03 | O02 | 177.5° | 176.0° |
| N02 | C04 | C05 | H12 | 165.3° | 144.1° |
| N01 | C02 | C03 | N02 | 30.5° | 34.6° |
| N01 | C02 | C09 | C10 | 75.7° | 45.4° |
| N01 | C02 | C09 | C12 | 49.1° | 76.1° |
| N01 | C02 | C09 | C03 | 124.3° | 121.9° |
| N01 | C02 | C09 | H5 | 118.7° | 116.7° |
| N01 | C02 | C03 | H5 | 117.9° | 118.0° |
| N01 | C02 | C03 | O02 | 148.6° | 145.4° |
| N01 | C02 | C09 | H4 | 165.4° | 166.9° |
| N02 | C03 | C02 | C09 | 94.7° | 85.9° |
| N02 | C03 | C02 | O02 | 179.1° | 180.0° |
| N02 | C03 | C02 | H5 | 148.4° | 152.7° |
| C10 | C09 | C12 | C02 | 125.9° | 125.8° |
| C10 | C09 | C12 | H4 | 117.8° | 117.1° |
| C10 | C09 | C02 | H4 | 118.9° | 121.5° |
| C10 | C09 | C02 | C03 | 48.6° | 76.5° |
| C10 | C09 | C12 | H1 | 180.0° | 62.9° |
| C10 | C09 | C12 | H2 | 60.0° | 57.1° |
| C10 | C09 | C12 | H3 | 60.0° | 177.1° |
| C10 | C09 | C02 | H5 | 165.6° | 162.0° |
| C09 | C10 | H7 | H8 | 117.7° | 119.8° |
| C09 | C10 | C08 | H9 | 18.4° | 14.5° |
| C09 | C10 | C08 | H10 | 137.7° | 134.3° |
| C12 | C09 | C02 | H4 | 116.4° | 117.0° |
| C12 | C09 | C02 | C03 | 173.3° | 162.0° |
| C09 | C12 | H1 | H2 | 120.0° | 120.0° |
| C09 | C12 | H1 | H3 | 120.0° | 120.0° |
| C09 | C12 | H2 | H3 | 120.0° | 120.1° |
| C12 | C09 | C02 | H5 | 69.6° | 40.5° |
| C12 | C09 | C10 | H7 | 50.8° | 47.8° |
| C12 | C09 | C10 | H8 | 169.4° | 72.0° |
| C09 | C02 | C03 | H5 | 117.0° | 121.4° |
| C09 | C02 | C03 | O02 | 86.2° | 94.1° |
| C02 | C09 | C12 | H1 | 54.1° | 62.9° |
| C02 | C09 | C12 | H2 | 66.0° | 177.1° |
| C02 | C09 | C12 | H3 | 174.1° | 57.1° |
| C09 | C02 | N01 | H6 | 87.0° | 98.6° |
| C02 | C09 | C10 | H7 | 173.8° | 169.2° |
| C02 | C09 | C10 | H8 | 67.6° | 49.5° |
| C03 | C02 | C09 | H4 | 70.3° | 44.9° |
| C03 | C02 | N01 | H6 | 148.5° | 137.1° |
| C02 | C03 | N02 | H11 | 176.6° | 176.0° |
| O02 | C03 | C02 | H5 | 30.7° | 27.3° |
| O02 | C03 | N02 | H11 | 2.5° | 4.0° |
| H1 | C12 | H2 | H3 | 120.0° | 119.9° |
| H1 | C12 | C09 | H4 | 62.2° | 180.0° |
| H2 | C12 | C09 | H4 | 177.8° | 60.0° |
| H3 | C12 | C09 | H4 | 57.8° | 60.0° |
| H4 | C09 | C02 | H5 | 46.7° | 76.5° |
| H4 | C09 | C10 | H7 | 67.2° | 69.3° |
| H4 | C09 | C10 | H8 | 51.4° | 171.0° |
| H5 | C02 | N01 | H6 | 31.1° | 18.6° |
| H7 | C10 | C08 | H9 | 102.3° | 105.7° |
| H7 | C10 | C08 | H10 | 17.0° | 14.0° |
| H8 | C10 | C08 | H9 | 139.2° | 134.7° |
| H8 | C10 | C08 | H10 | 101.6° | 105.6° |
| H12 | C05 | O05 | H13 | 69.3° | 171.9° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
| H18 | C07 | O03 | H20 | 60.0° | 59.9° |
| H19 | C07 | O03 | H20 | 60.1° | 60.0° |
