1KI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N04 | sing | 1.47Å | 1.46Å | |
| C08 | C09 | sing | 1.53Å | 1.51Å | |
| C08 | O07 | sing | 1.43Å | 1.41Å | |
| C09 | F10 | sing | 1.40Å | 1.35Å | |
| C06 | O07 | sing | 1.43Å | 1.41Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| N04 | C05 | sing | 1.47Å | 1.46Å | |
| N04 | C03 | sing | 1.40Å | 1.48Å | |
| C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C02 | C28 | sing | 1.36Å | 1.40Å | Aromatic |
| C03 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.34Å | 1.45Å | Aromatic |
| C13 | S27 | sing | 1.76Å | 1.66Å | Aromatic |
| N15 | C16 | doub | 1.29Å | 1.40Å | Aromatic |
| S27 | C16 | sing | 1.76Å | 1.67Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.54Å | |
| C17 | C18 | doub | 1.35Å | 1.31Å | |
| C18 | C19 | sing | 1.47Å | 1.55Å | |
| C19 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | BR2 | sing | 1.89Å | 1.94Å | |
| C23 | O24 | sing | 1.36Å | 1.42Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| O24 | H21 | sing | 0.97Å | 0.95Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N04 | C05 | 119.9° | 111.0° |
| C11 | N04 | C03 | 119.4° | 111.0° |
| N04 | C11 | H17 | 109.5° | 109.5° |
| N04 | C11 | H18 | 109.5° | 109.5° |
| N04 | C11 | H19 | 109.5° | 109.5° |
| C09 | C08 | O07 | 107.5° | 109.4° |
| C08 | C09 | F10 | 109.2° | 109.5° |
| C09 | C08 | H13 | 110.0° | 109.4° |
| C09 | C08 | H14 | 109.9° | 109.5° |
| C08 | C09 | H15 | 109.5° | 109.4° |
| C08 | C09 | H16 | 109.6° | 109.5° |
| C08 | O07 | C06 | 113.6° | 114.0° |
| O07 | C08 | H13 | 109.9° | 109.5° |
| O07 | C08 | H14 | 110.0° | 109.5° |
| F10 | C09 | H15 | 109.5° | 109.5° |
| F10 | C09 | H16 | 109.5° | 109.5° |
| O07 | C06 | C05 | 107.8° | 109.5° |
| O07 | C06 | H6 | 109.9° | 109.5° |
| O07 | C06 | H7 | 109.9° | 109.5° |
| C06 | C05 | N04 | 110.1° | 109.5° |
| C06 | C05 | H4 | 109.3° | 109.5° |
| C06 | C05 | H5 | 109.3° | 109.5° |
| C05 | C06 | H6 | 109.9° | 109.4° |
| C05 | C06 | H7 | 109.9° | 109.4° |
| C01 | C02 | C03 | 120.3° | 119.6° |
| C01 | C02 | C28 | 119.4° | 119.7° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C05 | N04 | C03 | 120.7° | 111.0° |
| N04 | C05 | H4 | 109.3° | 109.5° |
| N04 | C05 | H5 | 109.4° | 109.5° |
| N04 | C03 | C02 | 123.1° | 120.1° |
| N04 | C03 | C12 | 117.2° | 120.1° |
| C03 | C02 | C28 | 120.3° | 120.7° |
| C02 | C03 | C12 | 119.7° | 119.8° |
| C02 | C28 | C14 | 119.9° | 120.7° |
| C02 | C28 | H24 | 120.1° | 119.7° |
| C03 | C12 | C13 | 119.6° | 120.0° |
| C03 | C12 | H20 | 120.2° | 120.0° |
| C28 | C14 | C13 | 118.8° | 118.4° |
| C28 | C14 | N15 | 124.8° | 128.7° |
| C14 | C28 | H24 | 120.1° | 119.7° |
| C12 | C13 | C14 | 121.7° | 120.4° |
| C12 | C13 | S27 | 131.9° | 131.2° |
| C13 | C12 | H20 | 120.2° | 120.0° |
| C13 | C14 | N15 | 116.5° | 112.9° |
| C14 | C13 | S27 | 106.3° | 108.4° |
| C14 | N15 | C16 | 108.6° | 117.9° |
| C13 | S27 | C16 | 98.5° | 90.4° |
| N15 | C16 | S27 | 110.1° | 110.4° |
| N15 | C16 | C17 | 130.5° | 124.9° |
| S27 | C16 | C17 | 119.3° | 124.8° |
| C16 | C17 | C18 | 123.2° | 120.0° |
| C16 | C17 | H8 | 118.4° | 120.0° |
| C17 | C18 | C19 | 103.8° | 120.0° |
| C18 | C17 | H8 | 118.4° | 120.0° |
| C17 | C18 | H10 | 128.1° | 120.0° |
| C18 | C19 | C26 | 117.4° | 120.1° |
| C18 | C19 | C20 | 123.1° | 120.1° |
| C19 | C18 | H10 | 128.1° | 120.0° |
| C26 | C19 | C20 | 119.5° | 119.8° |
| C19 | C26 | C25 | 121.4° | 119.9° |
| C19 | C26 | H23 | 119.3° | 120.1° |
| C19 | C20 | C21 | 118.8° | 119.9° |
| C19 | C20 | H12 | 120.6° | 120.1° |
| C26 | C25 | C23 | 119.1° | 120.1° |
| C26 | C25 | H22 | 120.4° | 119.9° |
| C25 | C26 | H23 | 119.3° | 120.0° |
| C20 | C21 | C23 | 121.4° | 120.1° |
| C20 | C21 | BR2 | 119.9° | 120.0° |
| C21 | C20 | H12 | 120.6° | 120.0° |
| C25 | C23 | C21 | 119.7° | 120.2° |
| C25 | C23 | O24 | 119.4° | 119.9° |
| C23 | C25 | H22 | 120.5° | 119.9° |
| C23 | C21 | BR2 | 118.7° | 120.0° |
| C21 | C23 | O24 | 120.9° | 119.9° |
| C23 | O24 | H21 | 109.5° | 114.1° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.4° | 109.4° |
| H17 | C11 | H19 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N04 | C05 | C06 | 28.1° | 66.0° |
| C11 | N04 | C05 | C03 | 178.5° | 124.0° |
| C11 | N04 | C03 | C02 | 97.8° | 116.0° |
| C11 | N04 | C03 | C12 | 81.9° | 64.0° |
| C11 | N04 | C05 | H4 | 92.0° | 54.0° |
| C11 | N04 | C05 | H5 | 148.2° | 173.9° |
| N04 | C11 | H17 | H18 | 120.0° | 120.0° |
| N04 | C11 | H17 | H19 | 120.0° | 120.1° |
| N04 | C11 | H18 | H19 | 120.0° | 120.0° |
| C09 | C08 | O07 | H13 | 119.7° | 119.9° |
| C09 | C08 | O07 | H14 | 119.7° | 120.0° |
| C08 | C09 | F10 | H15 | 120.0° | 120.0° |
| C08 | C09 | F10 | H16 | 120.0° | 120.1° |
| C09 | C08 | O07 | C06 | 140.4° | 180.0° |
| C09 | C08 | H13 | H14 | 120.9° | 120.0° |
| C08 | C09 | H15 | H16 | 120.1° | 120.0° |
| O07 | C08 | C09 | F10 | 123.8° | 65.0° |
| C08 | O07 | C06 | C05 | 149.9° | 180.0° |
| C08 | O07 | C06 | H6 | 30.1° | 60.0° |
| C08 | O07 | C06 | H7 | 90.3° | 60.0° |
| O07 | C08 | H13 | H14 | 120.9° | 120.1° |
| O07 | C08 | C09 | H15 | 3.8° | 175.0° |
| O07 | C08 | C09 | H16 | 116.2° | 55.0° |
| F10 | C09 | C08 | H13 | 4.1° | 54.9° |
| F10 | C09 | C08 | H14 | 116.5° | 175.0° |
| F10 | C09 | H15 | H16 | 120.1° | 120.0° |
| O07 | C06 | C05 | H6 | 119.7° | 120.0° |
| O07 | C06 | C05 | H7 | 119.8° | 120.0° |
| O07 | C06 | C05 | N04 | 160.0° | 65.0° |
| O07 | C06 | C05 | H4 | 79.9° | 175.0° |
| O07 | C06 | C05 | H5 | 39.9° | 55.0° |
| O07 | C06 | H6 | H7 | 120.8° | 120.1° |
| C06 | O07 | C08 | H13 | 99.9° | 60.1° |
| C06 | O07 | C08 | H14 | 20.7° | 60.0° |
| C06 | C05 | N04 | H4 | 120.1° | 120.0° |
| C06 | C05 | N04 | H5 | 120.1° | 120.0° |
| C06 | C05 | N04 | C03 | 153.4° | 170.0° |
| C06 | C05 | H4 | H5 | 119.7° | 120.0° |
| C05 | C06 | H6 | H7 | 120.8° | 120.0° |
| C01 | C02 | C03 | N04 | 0.4° | 0.0° |
| C01 | C02 | C03 | C28 | 179.9° | 179.7° |
| C01 | C02 | C03 | C12 | 180.0° | 180.0° |
| C01 | C02 | C28 | C14 | 180.0° | 179.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C28 | H24 | 0.0° | 0.1° |
| C05 | N04 | C03 | C02 | 83.7° | 120.0° |
| C05 | N04 | C03 | C12 | 96.7° | 60.0° |
| N04 | C05 | H4 | H5 | 119.8° | 120.0° |
| N04 | C05 | C06 | H6 | 40.3° | 175.0° |
| N04 | C05 | C06 | H7 | 80.3° | 55.0° |
| C05 | N04 | C11 | H17 | 180.0° | 60.1° |
| C05 | N04 | C11 | H18 | 60.0° | 180.0° |
| C05 | N04 | C11 | H19 | 60.0° | 60.0° |
| N04 | C03 | C02 | C12 | 179.6° | 180.0° |
| N04 | C03 | C02 | C28 | 179.7° | 179.7° |
| N04 | C03 | C12 | C13 | 179.6° | 180.0° |
| C03 | N04 | C05 | H4 | 86.5° | 70.0° |
| C03 | N04 | C05 | H5 | 33.3° | 50.0° |
| C03 | N04 | C11 | H17 | 1.4° | 63.9° |
| C03 | N04 | C11 | H18 | 121.5° | 56.0° |
| C03 | N04 | C11 | H19 | 118.6° | 176.0° |
| N04 | C03 | C12 | H20 | 0.4° | 0.1° |
| C03 | C02 | C28 | C14 | 0.1° | 0.6° |
| C02 | C03 | C12 | C13 | 0.0° | 0.0° |
| C03 | C02 | C01 | H1 | 90.1° | 90.0° |
| C03 | C02 | C01 | H2 | 150.0° | 150.0° |
| C03 | C02 | C01 | H3 | 30.0° | 30.0° |
| C02 | C03 | C12 | H20 | 180.0° | 179.9° |
| C03 | C02 | C28 | H24 | 179.9° | 179.7° |
| C28 | C02 | C03 | C12 | 0.1° | 0.3° |
| C02 | C28 | C14 | H24 | 180.0° | 179.6° |
| C02 | C28 | C14 | C13 | 0.0° | 0.6° |
| C02 | C28 | C14 | N15 | 179.9° | 179.8° |
| C28 | C02 | C01 | H1 | 90.0° | 90.3° |
| C28 | C02 | C01 | H2 | 29.9° | 29.7° |
| C28 | C02 | C01 | H3 | 149.9° | 149.7° |
| C03 | C12 | C13 | H20 | 180.0° | 179.9° |
| C03 | C12 | C13 | C14 | 0.1° | 0.0° |
| C03 | C12 | C13 | S27 | 180.0° | 180.0° |
| C28 | C14 | C13 | C12 | 0.1° | 0.3° |
| C28 | C14 | C13 | N15 | 179.9° | 179.7° |
| C28 | C14 | C13 | S27 | 180.0° | 179.7° |
| C28 | C14 | N15 | C16 | 179.7° | 179.7° |
| C12 | C13 | C14 | S27 | 179.9° | 179.9° |
| C12 | C13 | C14 | N15 | 180.0° | 179.9° |
| C12 | C13 | S27 | C16 | 179.7° | 179.9° |
| C13 | C14 | N15 | C16 | 0.3° | 0.0° |
| C14 | C13 | S27 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | H20 | 179.9° | 179.9° |
| C13 | C14 | C28 | H24 | 180.0° | 179.8° |
| N15 | C14 | C13 | S27 | 0.0° | 0.0° |
| C14 | N15 | C16 | S27 | 0.5° | 0.0° |
| C14 | N15 | C16 | C17 | 179.4° | 179.9° |
| N15 | C14 | C28 | H24 | 0.1° | 0.2° |
| C13 | S27 | C16 | N15 | 0.4° | 0.0° |
| C13 | S27 | C16 | C17 | 179.5° | 179.9° |
| S27 | C13 | C12 | H20 | 0.0° | 0.1° |
| N15 | C16 | S27 | C17 | 179.1° | 180.0° |
| N15 | C16 | C17 | C18 | 22.1° | 0.0° |
| N15 | C16 | C17 | H8 | 157.9° | 180.0° |
| S27 | C16 | C17 | C18 | 159.0° | 180.0° |
| S27 | C16 | C17 | H8 | 21.0° | 0.1° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 179.4° | 179.9° |
| C16 | C17 | C18 | H10 | 0.6° | 0.0° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C26 | 11.1° | 180.0° |
| C17 | C18 | C19 | C20 | 169.2° | 0.2° |
| C18 | C19 | C26 | C20 | 179.7° | 179.8° |
| C18 | C19 | C26 | C25 | 179.9° | 179.7° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C19 | C18 | C17 | H8 | 0.6° | 0.0° |
| C18 | C19 | C20 | H12 | 0.1° | 0.0° |
| C18 | C19 | C26 | H23 | 0.1° | 0.0° |
| C19 | C26 | C25 | H23 | 180.0° | 179.7° |
| C26 | C19 | C20 | C21 | 0.2° | 0.2° |
| C19 | C26 | C25 | C23 | 0.0° | 0.5° |
| C26 | C19 | C18 | H10 | 168.9° | 0.0° |
| C26 | C19 | C20 | H12 | 179.8° | 179.8° |
| C19 | C26 | C25 | H22 | 180.0° | 179.8° |
| C20 | C19 | C26 | C25 | 0.2° | 0.5° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 0.1° | 0.0° |
| C19 | C20 | C21 | BR2 | 179.8° | 180.0° |
| C20 | C19 | C18 | H10 | 10.8° | 179.7° |
| C20 | C19 | C26 | H23 | 179.8° | 179.7° |
| C26 | C25 | C23 | H22 | 180.0° | 179.7° |
| C26 | C25 | C23 | C21 | 0.2° | 0.2° |
| C26 | C25 | C23 | O24 | 180.0° | 179.7° |
| C20 | C21 | C23 | C25 | 0.2° | 0.0° |
| C20 | C21 | C23 | BR2 | 179.9° | 180.0° |
| C20 | C21 | C23 | O24 | 179.9° | 180.0° |
| C25 | C23 | C21 | O24 | 179.8° | 179.9° |
| C25 | C23 | C21 | BR2 | 180.0° | 180.0° |
| C25 | C23 | O24 | H21 | 180.0° | 90.0° |
| C23 | C25 | C26 | H23 | 180.0° | 179.7° |
| C23 | C21 | C20 | H12 | 180.0° | 179.9° |
| C21 | C23 | O24 | H21 | 0.2° | 90.0° |
| C21 | C23 | C25 | H22 | 179.8° | 180.0° |
| BR2 | C21 | C23 | O24 | 0.2° | 0.0° |
| BR2 | C21 | C20 | H12 | 0.2° | 0.1° |
| O24 | C23 | C25 | H22 | 0.0° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C05 | C06 | H6 | 160.4° | 55.0° |
| H4 | C05 | C06 | H7 | 39.8° | 65.0° |
| H5 | C05 | C06 | H6 | 79.9° | 65.0° |
| H5 | C05 | C06 | H7 | 159.6° | 175.0° |
| H8 | C17 | C18 | H10 | 179.4° | 180.0° |
| H13 | C08 | C09 | H15 | 115.8° | 65.1° |
| H13 | C08 | C09 | H16 | 124.1° | 175.0° |
| H14 | C08 | C09 | H15 | 123.5° | 55.0° |
| H14 | C08 | C09 | H16 | 3.5° | 64.9° |
| H17 | C11 | H18 | H19 | 119.9° | 120.0° |
| H22 | C25 | C26 | H23 | 0.0° | 0.0° |
