IKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | I1 | sing | 2.10Å | 2.06Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C40 | sing | 1.51Å | 1.57Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | O15 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.51Å | 1.50Å | |
| O15 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | C17 | sing | 1.51Å | 1.48Å | |
| C17 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C29 | sing | 1.48Å | 1.49Å | |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.48Å | 1.50Å | |
| C29 | N37 | doub | 1.30Å | 1.30Å | |
| C30 | O31 | sing | 1.35Å | 1.36Å | |
| C30 | O36 | doub | 1.21Å | 1.21Å | |
| O31 | C32 | sing | 1.45Å | 1.43Å | |
| N37 | O38 | sing | 1.42Å | 1.40Å | |
| O38 | C39 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C39 | H39A | sing | 1.09Å | 1.10Å | |
| C39 | H39B | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C2 | C1 | I1 | 120.5° | 119.9° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | C40 | 127.3° | 120.0° |
| C6 | C1 | I1 | 118.9° | 119.9° |
| C1 | C6 | C5 | 121.1° | 120.0° |
| C1 | C6 | H6 | 119.4° | 119.9° |
| C3 | C2 | C40 | 113.3° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C2 | C40 | H40 | 109.5° | 109.5° |
| C2 | C40 | H40A | 109.5° | 109.5° |
| C2 | C40 | H40B | 109.4° | 109.5° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C3 | C4 | O15 | 120.3° | 120.1° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C5 | C4 | O15 | 119.2° | 120.0° |
| C4 | C5 | C6 | 118.7° | 120.0° |
| C4 | C5 | C11 | 122.6° | 120.0° |
| C4 | O15 | C16 | 117.1° | 117.0° |
| C6 | C5 | C11 | 118.8° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C5 | C11 | H11 | 109.5° | 109.4° |
| C5 | C11 | H11A | 109.5° | 109.5° |
| C5 | C11 | H11B | 109.5° | 109.5° |
| O15 | C16 | C17 | 105.9° | 109.5° |
| O15 | C16 | H16 | 110.7° | 109.5° |
| O15 | C16 | H16A | 111.5° | 109.5° |
| C16 | C17 | C20 | 122.8° | 120.1° |
| C16 | C17 | C24 | 118.7° | 120.1° |
| C17 | C16 | H16 | 110.7° | 109.5° |
| C17 | C16 | H16A | 111.5° | 109.5° |
| C20 | C17 | C24 | 118.4° | 119.8° |
| C17 | C20 | C21 | 120.4° | 119.7° |
| C17 | C20 | C29 | 123.5° | 120.1° |
| C17 | C24 | C23 | 120.2° | 120.2° |
| C17 | C24 | H24 | 119.9° | 119.9° |
| C21 | C20 | C29 | 116.1° | 120.1° |
| C20 | C21 | C22 | 120.1° | 119.9° |
| C20 | C21 | H21 | 120.0° | 120.1° |
| C20 | C29 | C30 | 116.6° | 120.0° |
| C20 | C29 | N37 | 127.4° | 120.0° |
| C21 | C22 | C23 | 119.0° | 120.1° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C21 | C22 | H22 | 120.5° | 120.0° |
| C22 | C23 | C24 | 121.9° | 120.2° |
| C23 | C22 | H22 | 120.5° | 119.9° |
| C22 | C23 | H23 | 119.1° | 119.9° |
| C24 | C23 | H23 | 119.1° | 119.8° |
| C23 | C24 | H24 | 119.9° | 119.9° |
| C30 | C29 | N37 | 116.0° | 120.0° |
| C29 | C30 | O31 | 108.9° | 120.0° |
| C29 | C30 | O36 | 121.8° | 120.0° |
| C29 | N37 | O38 | 113.0° | 120.0° |
| O31 | C30 | O36 | 129.3° | 120.0° |
| C30 | O31 | C32 | 116.1° | 117.0° |
| O31 | C32 | H32 | 109.5° | 109.5° |
| O31 | C32 | H32A | 109.4° | 109.5° |
| O31 | C32 | H32B | 109.4° | 109.5° |
| N37 | O38 | C39 | 108.5° | 114.0° |
| O38 | C39 | H39 | 109.5° | 109.4° |
| O38 | C39 | H39A | 109.5° | 109.5° |
| O38 | C39 | H39B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H16 | C16 | H16A | 106.8° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| H32 | C32 | H32B | 109.5° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.4° |
| H39 | C39 | H39A | 109.4° | 109.5° |
| H39 | C39 | H39B | 109.5° | 109.5° |
| H39A | C39 | H39B | 109.5° | 109.5° |
| H40 | C40 | H40A | 109.4° | 109.4° |
| H40 | C40 | H40B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | I1 | 179.9° | 179.8° |
| C1 | C2 | C3 | C40 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C40 | H40 | 117.4° | 90.0° |
| C1 | C2 | C40 | H40A | 122.7° | 150.0° |
| C1 | C2 | C40 | H40B | 2.6° | 30.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | C40 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C11 | 180.0° | 180.0° |
| I1 | C1 | C2 | C3 | 179.7° | 179.8° |
| I1 | C1 | C2 | C40 | 0.2° | 0.2° |
| I1 | C1 | C6 | C5 | 179.7° | 179.7° |
| I1 | C1 | C6 | H6 | 0.3° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | O15 | 180.0° | 180.0° |
| C3 | C2 | C40 | H40 | 62.7° | 90.0° |
| C3 | C2 | C40 | H40A | 57.3° | 30.0° |
| C3 | C2 | C40 | H40B | 177.3° | 150.0° |
| C40 | C2 | C3 | C4 | 179.9° | 180.0° |
| C40 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C40 | H40 | H40A | 120.0° | 120.0° |
| C2 | C40 | H40 | H40B | 120.0° | 120.0° |
| C2 | C40 | H40A | H40B | 120.0° | 120.0° |
| C3 | C4 | C5 | O15 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | C11 | 179.9° | 180.0° |
| C3 | C4 | O15 | C16 | 15.7° | 5.2° |
| C4 | C5 | C6 | C11 | 179.9° | 180.0° |
| C5 | C4 | O15 | C16 | 164.5° | 174.7° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C4 | C5 | C11 | H11 | 118.8° | 90.0° |
| C4 | C5 | C11 | H11A | 1.2° | 150.0° |
| C4 | C5 | C11 | H11B | 121.3° | 30.0° |
| O15 | C4 | C5 | C6 | 179.9° | 180.0° |
| O15 | C4 | C5 | C11 | 0.0° | 0.0° |
| C4 | O15 | C16 | C17 | 169.8° | 175.0° |
| O15 | C4 | C3 | H3 | 0.0° | 0.0° |
| C4 | O15 | C16 | H16 | 70.2° | 55.1° |
| C4 | O15 | C16 | H16A | 48.4° | 65.0° |
| C6 | C5 | C11 | H11 | 61.3° | 90.0° |
| C6 | C5 | C11 | H11A | 178.7° | 29.9° |
| C6 | C5 | C11 | H11B | 58.7° | 149.9° |
| C11 | C5 | C6 | H6 | 0.0° | 0.1° |
| C5 | C11 | H11 | H11A | 120.0° | 120.0° |
| C5 | C11 | H11 | H11B | 120.0° | 120.0° |
| C5 | C11 | H11A | H11B | 120.0° | 120.0° |
| O15 | C16 | C17 | H16 | 120.0° | 120.0° |
| O15 | C16 | C17 | H16A | 121.4° | 120.0° |
| O15 | C16 | C17 | C20 | 130.8° | 175.3° |
| O15 | C16 | C17 | C24 | 48.8° | 4.4° |
| O15 | C16 | H16 | H16A | 121.5° | 120.0° |
| C16 | C17 | C20 | C24 | 179.6° | 179.7° |
| C16 | C17 | C20 | C21 | 179.8° | 180.0° |
| C16 | C17 | C20 | C29 | 0.2° | 0.0° |
| C16 | C17 | C24 | C23 | 179.8° | 179.7° |
| C17 | C16 | H16 | H16A | 121.5° | 120.0° |
| C16 | C17 | C24 | H24 | 0.3° | 0.0° |
| C17 | C20 | C21 | C29 | 180.0° | 180.0° |
| C17 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C17 | C24 | C23 | 0.2° | 0.6° |
| C17 | C20 | C29 | C30 | 95.4° | 66.0° |
| C17 | C20 | C29 | N37 | 85.1° | 114.0° |
| C20 | C17 | C16 | H16 | 109.3° | 64.7° |
| C20 | C17 | C16 | H16A | 9.4° | 55.3° |
| C17 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C17 | C24 | H24 | 179.8° | 179.7° |
| C24 | C17 | C20 | C21 | 0.3° | 0.3° |
| C24 | C17 | C20 | C29 | 179.7° | 179.7° |
| C17 | C24 | C23 | C22 | 0.0° | 0.6° |
| C17 | C24 | C23 | H24 | 180.0° | 179.6° |
| C24 | C17 | C16 | H16 | 71.2° | 115.7° |
| C24 | C17 | C16 | H16A | 170.2° | 124.4° |
| C17 | C24 | C23 | H23 | 180.0° | 179.6° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C29 | C30 | 84.6° | 114.0° |
| C21 | C20 | C29 | N37 | 94.9° | 65.9° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C29 | C20 | C21 | C22 | 179.8° | 180.0° |
| C20 | C29 | C30 | N37 | 179.6° | 180.0° |
| C20 | C29 | C30 | O31 | 178.2° | 174.6° |
| C20 | C29 | C30 | O36 | 1.9° | 5.5° |
| C20 | C29 | N37 | O38 | 0.4° | 5.2° |
| C29 | C20 | C21 | H21 | 0.1° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C23 | C22 | C21 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.7° |
| C24 | C23 | C22 | H22 | 179.9° | 179.7° |
| C29 | C30 | O31 | O36 | 179.8° | 179.9° |
| C29 | C30 | O31 | C32 | 179.8° | 180.0° |
| C30 | C29 | N37 | O38 | 179.9° | 174.8° |
| N37 | C29 | C30 | O31 | 1.3° | 5.5° |
| N37 | C29 | C30 | O36 | 178.5° | 174.5° |
| C29 | N37 | O38 | C39 | 179.5° | 175.0° |
| C30 | O31 | C32 | H32 | 119.3° | 180.0° |
| C30 | O31 | C32 | H32A | 0.7° | 60.0° |
| C30 | O31 | C32 | H32B | 120.7° | 60.0° |
| O36 | C30 | O31 | C32 | 0.1° | 0.1° |
| O31 | C32 | H32 | H32A | 120.0° | 120.1° |
| O31 | C32 | H32 | H32B | 120.0° | 120.0° |
| O31 | C32 | H32A | H32B | 120.0° | 120.0° |
| N37 | O38 | C39 | H39 | 49.1° | 55.0° |
| N37 | O38 | C39 | H39A | 169.1° | 64.9° |
| N37 | O38 | C39 | H39B | 70.9° | 175.0° |
| O38 | C39 | H39 | H39A | 120.0° | 120.0° |
| O38 | C39 | H39 | H39B | 120.0° | 120.0° |
| O38 | C39 | H39A | H39B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| H32 | C32 | H32A | H32B | 120.0° | 120.0° |
| H39 | C39 | H39A | H39B | 120.0° | 120.0° |
| H40 | C40 | H40A | H40B | 120.0° | 119.9° |
