3KI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.34Å | 1.20Å | |
| C02 | C03 | sing | 1.43Å | 1.52Å | |
| C03 | C04 | trip | 1.17Å | 1.16Å | |
| C04 | C05 | sing | 1.38Å | 1.52Å | |
| C05 | C06 | trip | 1.17Å | 1.18Å | |
| C06 | C07 | sing | 1.43Å | 1.52Å | |
| C07 | C08 | doub | 1.34Å | 1.29Å | |
| C08 | C09 | sing | 1.51Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| O11 | C10 | sing | 1.43Å | 1.38Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | O13 | sing | 1.43Å | 1.41Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | O20 | doub | 1.21Å | 1.27Å | |
| C18 | O19 | sing | 1.34Å | 1.27Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O11 | H18 | sing | 0.97Å | 0.95Å | |
| O13 | H19 | sing | 0.97Å | 0.95Å | |
| O19 | H20 | sing | 0.97Å | 0.95Å | |
| C01 | H21 | sing | 1.08Å | 1.08Å | |
| C02 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 175.2° | 120.0° |
| C02 | C01 | H7 | 120.0° | 120.0° |
| C02 | C01 | H21 | 120.0° | 120.0° |
| C01 | C02 | H22 | 92.4° | 120.0° |
| C02 | C03 | C04 | 170.5° | 179.9° |
| C03 | C02 | H22 | 92.4° | 120.0° |
| C03 | C04 | C05 | 171.3° | 179.9° |
| C04 | C05 | C06 | 173.9° | 179.9° |
| C05 | C06 | C07 | 166.4° | 179.9° |
| C06 | C07 | C08 | 118.9° | 120.0° |
| C06 | C07 | H8 | 120.6° | 120.0° |
| C07 | C08 | C09 | 114.8° | 120.0° |
| C08 | C07 | H8 | 120.5° | 120.0° |
| C07 | C08 | H10 | 122.6° | 120.0° |
| C08 | C09 | C10 | 112.2° | 109.5° |
| C09 | C08 | H10 | 122.6° | 120.1° |
| C08 | C09 | H12 | 108.8° | 109.4° |
| C08 | C09 | H13 | 108.8° | 109.5° |
| C09 | C10 | O11 | 106.1° | 109.5° |
| C09 | C10 | C12 | 107.5° | 109.5° |
| C10 | C09 | H12 | 108.8° | 109.5° |
| C10 | C09 | H13 | 108.8° | 109.5° |
| C09 | C10 | H14 | 110.2° | 109.5° |
| O11 | C10 | C12 | 110.8° | 109.4° |
| O11 | C10 | H14 | 112.1° | 109.4° |
| C10 | O11 | H18 | 109.5° | 114.0° |
| C10 | C12 | O13 | 108.9° | 109.5° |
| C10 | C12 | C14 | 111.0° | 109.5° |
| C12 | C10 | H14 | 109.9° | 109.5° |
| C10 | C12 | H15 | 107.9° | 109.4° |
| O13 | C12 | C14 | 111.5° | 109.5° |
| O13 | C12 | H15 | 109.5° | 109.5° |
| C12 | O13 | H19 | 109.5° | 114.0° |
| C12 | C14 | C15 | 114.6° | 109.5° |
| C12 | C14 | H1 | 108.2° | 109.4° |
| C12 | C14 | H2 | 108.2° | 109.5° |
| C14 | C12 | H15 | 107.9° | 109.4° |
| C14 | C15 | C16 | 110.6° | 109.5° |
| C15 | C14 | H1 | 108.2° | 109.5° |
| C15 | C14 | H2 | 108.2° | 109.5° |
| C14 | C15 | H3 | 109.2° | 109.5° |
| C14 | C15 | H4 | 109.2° | 109.5° |
| C15 | C16 | C17 | 114.7° | 109.5° |
| C16 | C15 | H3 | 109.2° | 109.5° |
| C16 | C15 | H4 | 109.2° | 109.4° |
| C15 | C16 | H5 | 108.1° | 109.5° |
| C15 | C16 | H6 | 108.1° | 109.5° |
| C16 | C17 | C18 | 113.5° | 109.5° |
| C17 | C16 | H5 | 108.2° | 109.4° |
| C17 | C16 | H6 | 108.2° | 109.5° |
| C16 | C17 | H16 | 108.5° | 109.5° |
| C16 | C17 | H17 | 108.4° | 109.5° |
| C17 | C18 | O20 | 121.7° | 120.0° |
| C17 | C18 | O19 | 118.5° | 120.0° |
| C18 | C17 | H16 | 108.5° | 109.5° |
| C18 | C17 | H17 | 108.5° | 109.5° |
| O20 | C18 | O19 | 119.8° | 120.0° |
| C18 | O19 | H20 | 109.5° | 117.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.4° | 109.5° |
| H7 | C01 | H21 | 120.0° | 120.0° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H22 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 19.1° | 143.9° |
| C02 | C01 | H7 | H21 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 50.4° | 140.2° |
| C03 | C02 | C01 | H7 | 0.0° | 180.0° |
| C03 | C02 | C01 | H21 | 180.0° | 0.1° |
| C03 | C04 | C05 | C06 | 95.0° | 168.8° |
| C04 | C03 | C02 | H22 | 160.9° | 36.2° |
| C04 | C05 | C06 | C07 | 102.7° | 146.0° |
| C05 | C06 | C07 | C08 | 130.5° | 161.0° |
| C05 | C06 | C07 | H8 | 49.5° | 19.1° |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 177.3° | 180.0° |
| C06 | C07 | C08 | H10 | 2.7° | 0.1° |
| C07 | C08 | C09 | H10 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 141.6° | 125.0° |
| C07 | C08 | C09 | H12 | 98.0° | 115.1° |
| C07 | C08 | C09 | H13 | 21.2° | 4.9° |
| C08 | C09 | C10 | H12 | 120.4° | 119.9° |
| C08 | C09 | C10 | H13 | 120.4° | 120.0° |
| C08 | C09 | C10 | O11 | 58.2° | 65.0° |
| C08 | C09 | C10 | C12 | 176.8° | 175.0° |
| C09 | C08 | C07 | H8 | 2.8° | 0.0° |
| C08 | C09 | H12 | H13 | 118.8° | 120.0° |
| C08 | C09 | C10 | H14 | 63.4° | 55.0° |
| C09 | C10 | O11 | C12 | 116.4° | 120.0° |
| C09 | C10 | O11 | H14 | 120.4° | 120.0° |
| C09 | C10 | C12 | H14 | 120.0° | 120.1° |
| C09 | C10 | C12 | O13 | 73.6° | 55.0° |
| C09 | C10 | C12 | C14 | 163.3° | 175.0° |
| C10 | C09 | C08 | H10 | 38.4° | 55.0° |
| C10 | C09 | H12 | H13 | 118.8° | 120.0° |
| C09 | C10 | C12 | H15 | 45.2° | 65.0° |
| C09 | C10 | O11 | H18 | 180.0° | 60.0° |
| O11 | C10 | C12 | H14 | 124.5° | 120.0° |
| O11 | C10 | C12 | O13 | 41.9° | 65.0° |
| O11 | C10 | C12 | C14 | 81.2° | 55.0° |
| O11 | C10 | C09 | H12 | 62.2° | 54.9° |
| O11 | C10 | C09 | H13 | 178.7° | 175.0° |
| O11 | C10 | C12 | H15 | 160.7° | 175.0° |
| C10 | C12 | O13 | C14 | 122.8° | 120.1° |
| C10 | C12 | O13 | H15 | 117.8° | 120.0° |
| C10 | C12 | C14 | H15 | 118.0° | 120.0° |
| C10 | C12 | C14 | C15 | 177.3° | 175.0° |
| C10 | C12 | C14 | H1 | 62.0° | 65.0° |
| C10 | C12 | C14 | H2 | 56.6° | 55.0° |
| C12 | C10 | C09 | H12 | 56.4° | 65.0° |
| C12 | C10 | C09 | H13 | 62.8° | 55.0° |
| C12 | C10 | O11 | H18 | 63.6° | 60.0° |
| C10 | C12 | O13 | H19 | 180.0° | 60.0° |
| O13 | C12 | C14 | H15 | 120.3° | 120.0° |
| O13 | C12 | C14 | C15 | 55.7° | 64.9° |
| O13 | C12 | C14 | H1 | 176.4° | 55.1° |
| O13 | C12 | C14 | H2 | 65.1° | 175.0° |
| O13 | C12 | C10 | H14 | 166.4° | 175.0° |
| C12 | C14 | C15 | H1 | 120.7° | 120.0° |
| C12 | C14 | C15 | H2 | 120.7° | 120.0° |
| C12 | C14 | C15 | C16 | 162.9° | NaN° |
| C12 | C14 | H1 | H2 | 117.7° | 119.9° |
| C12 | C14 | C15 | H3 | 77.0° | 60.0° |
| C12 | C14 | C15 | H4 | 42.7° | 60.0° |
| C14 | C12 | C10 | H14 | 43.3° | 64.9° |
| C14 | C12 | O13 | H19 | 57.2° | 60.1° |
| C14 | C15 | C16 | H3 | 120.2° | 120.0° |
| C14 | C15 | C16 | H4 | 120.2° | 120.0° |
| C14 | C15 | C16 | C17 | 156.5° | 180.0° |
| C15 | C14 | H1 | H2 | 117.7° | 120.1° |
| C14 | C15 | H3 | H4 | 119.5° | 120.1° |
| C14 | C15 | C16 | H5 | 82.6° | 60.0° |
| C14 | C15 | C16 | H6 | 35.8° | 60.0° |
| C15 | C14 | C12 | H15 | 64.7° | 55.0° |
| C15 | C16 | C17 | H5 | 120.8° | 120.0° |
| C15 | C16 | C17 | H6 | 120.8° | 120.0° |
| C15 | C16 | C17 | C18 | 174.6° | 180.0° |
| C16 | C15 | C14 | H1 | 42.1° | 60.0° |
| C16 | C15 | C14 | H2 | 76.4° | 60.0° |
| C16 | C15 | H3 | H4 | 119.5° | 119.9° |
| C15 | C16 | H5 | H6 | 117.6° | 120.0° |
| C15 | C16 | C17 | H16 | 64.8° | 60.0° |
| C15 | C16 | C17 | H17 | 54.0° | 60.0° |
| C16 | C17 | C18 | H16 | 120.6° | 120.0° |
| C16 | C17 | C18 | H17 | 120.6° | 120.0° |
| C16 | C17 | C18 | O20 | 84.1° | 0.0° |
| C16 | C17 | C18 | O19 | 96.0° | 180.0° |
| C17 | C16 | C15 | H3 | 36.4° | 60.0° |
| C17 | C16 | C15 | H4 | 83.3° | 60.0° |
| C17 | C16 | H5 | H6 | 117.6° | 120.0° |
| C16 | C17 | H16 | H17 | 118.1° | 120.0° |
| C17 | C18 | O20 | O19 | 179.9° | 180.0° |
| C18 | C17 | C16 | H5 | 53.8° | 60.0° |
| C18 | C17 | C16 | H6 | 64.7° | 60.0° |
| C18 | C17 | H16 | H17 | 118.2° | 120.0° |
| C17 | C18 | O19 | H20 | 179.9° | 180.0° |
| O20 | C18 | C17 | H16 | 36.6° | 120.0° |
| O20 | C18 | C17 | H17 | 155.4° | 120.0° |
| O20 | C18 | O19 | H20 | 0.0° | 0.0° |
| O19 | C18 | C17 | H16 | 143.4° | 60.0° |
| O19 | C18 | C17 | H17 | 24.6° | 60.0° |
| H1 | C14 | C15 | H3 | 162.3° | 60.0° |
| H1 | C14 | C15 | H4 | 78.1° | 180.0° |
| H1 | C14 | C12 | H15 | 56.0° | 175.0° |
| H2 | C14 | C15 | H3 | 43.8° | 180.0° |
| H2 | C14 | C15 | H4 | 163.4° | 60.0° |
| H2 | C14 | C12 | H15 | 174.6° | 65.0° |
| H3 | C15 | C16 | H5 | 157.2° | 180.0° |
| H3 | C15 | C16 | H6 | 84.4° | 60.0° |
| H4 | C15 | C16 | H5 | 37.5° | 60.0° |
| H4 | C15 | C16 | H6 | 155.9° | 180.0° |
| H5 | C16 | C17 | H16 | 174.4° | 180.0° |
| H5 | C16 | C17 | H17 | 66.8° | 60.0° |
| H6 | C16 | C17 | H16 | 55.9° | 60.0° |
| H6 | C16 | C17 | H17 | 174.7° | 180.0° |
| H7 | C01 | C02 | H22 | 180.0° | 0.1° |
| H8 | C07 | C08 | H10 | 177.3° | 180.0° |
| H10 | C08 | C09 | H12 | 82.0° | 65.0° |
| H10 | C08 | C09 | H13 | 158.8° | 175.0° |
| H12 | C09 | C10 | H14 | 176.2° | 174.9° |
| H13 | C09 | C10 | H14 | 57.0° | 65.0° |
| H14 | C10 | C12 | H15 | 74.8° | 55.1° |
| H14 | C10 | O11 | H18 | 59.6° | 180.0° |
| H15 | C12 | O13 | H19 | 62.2° | 180.0° |
| H21 | C01 | C02 | H22 | 0.0° | 180.0° |
