IKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.48Å | 1.48Å | |
| C1 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| N2 | C7 | sing | 1.31Å | 1.33Å | Aromatic |
| C3 | N10 | sing | 1.35Å | 1.35Å | |
| C3 | O17 | doub | 1.22Å | 1.22Å | |
| N4 | C15 | sing | 1.49Å | 1.47Å | |
| N4 | C14 | sing | 1.49Å | 1.49Å | |
| N4 | C6 | sing | 1.39Å | 1.40Å | |
| C5 | N11 | sing | 1.39Å | 1.40Å | |
| C5 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | N9 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C13 | sing | 1.53Å | 1.53Å | |
| C8 | C12 | sing | 1.53Å | 1.53Å | |
| N9 | C26 | doub | 1.32Å | 1.33Å | Aromatic |
| N10 | C16 | sing | 1.46Å | 1.48Å | |
| N11 | C21 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.54Å | 1.55Å | |
| C15 | C23 | sing | 1.54Å | 1.55Å | |
| C16 | C23 | sing | 1.54Å | 1.57Å | |
| N18 | C31 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | C25 | sing | 1.32Å | 1.32Å | Aromatic |
| N19 | C30 | sing | 1.32Å | 1.33Å | Aromatic |
| N19 | C25 | doub | 1.32Å | 1.32Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | CL29 | sing | 1.74Å | 1.74Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | 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 | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.08Å | 1.08Å | |
| C31 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | N2 | 120.0° | 119.8° |
| C3 | C1 | C5 | 119.4° | 119.8° |
| C1 | C3 | N10 | 119.5° | 120.0° |
| C1 | C3 | O17 | 119.9° | 120.0° |
| N2 | C1 | C5 | 120.5° | 120.4° |
| C1 | N2 | C7 | 121.3° | 121.7° |
| C1 | C5 | N11 | 121.3° | 120.6° |
| C1 | C5 | C20 | 117.9° | 118.9° |
| N2 | C7 | C22 | 121.7° | 121.1° |
| N2 | C7 | C8 | 121.2° | 119.5° |
| N10 | C3 | O17 | 120.5° | 120.0° |
| C3 | N10 | C16 | 119.8° | 120.0° |
| C3 | N10 | H15 | 120.1° | 120.0° |
| C15 | N4 | C14 | 116.9° | 104.2° |
| C15 | N4 | C6 | 117.1° | 111.0° |
| N4 | C15 | C23 | 100.7° | 104.6° |
| N4 | C15 | H3 | 111.6° | 110.4° |
| N4 | C15 | H4 | 111.6° | 110.5° |
| C14 | N4 | C6 | 124.2° | 111.0° |
| N4 | C14 | C16 | 99.3° | 104.6° |
| N4 | C14 | H19 | 112.0° | 110.4° |
| N4 | C14 | H20 | 112.0° | 110.4° |
| N4 | C6 | C24 | 120.3° | 119.6° |
| N4 | C6 | N9 | 118.5° | 119.7° |
| N11 | C5 | C20 | 120.8° | 120.6° |
| C5 | N11 | C21 | 125.1° | 120.0° |
| C5 | N11 | H16 | 117.4° | 120.0° |
| C5 | C20 | C22 | 119.6° | 118.4° |
| C5 | C20 | H6 | 120.2° | 120.8° |
| C24 | C6 | N9 | 120.8° | 120.7° |
| C6 | C24 | C28 | 118.8° | 119.1° |
| C6 | C24 | H10 | 120.6° | 120.5° |
| C6 | N9 | C26 | 121.8° | 121.6° |
| C22 | C7 | C8 | 117.2° | 119.4° |
| C7 | C22 | C20 | 119.0° | 119.5° |
| C7 | C22 | H7 | 120.5° | 120.3° |
| C7 | C8 | C13 | 118.7° | 117.5° |
| C7 | C8 | C12 | 116.9° | 117.6° |
| C7 | C8 | H14 | 116.6° | 115.5° |
| C13 | C8 | C12 | 60.1° | 60.0° |
| C8 | C13 | C12 | 59.9° | 60.0° |
| C8 | C13 | H1 | 120.0° | 117.5° |
| C8 | C13 | H2 | 120.0° | 117.5° |
| C13 | C8 | H14 | 116.3° | 117.5° |
| C8 | C12 | C13 | 60.0° | 60.0° |
| C12 | C8 | H14 | 116.3° | 117.5° |
| C8 | C12 | H17 | 120.0° | 117.5° |
| C8 | C12 | H18 | 120.0° | 117.5° |
| N9 | C26 | C27 | 121.1° | 120.9° |
| N9 | C26 | H12 | 119.5° | 119.5° |
| N10 | C16 | C14 | 116.6° | 110.4° |
| N10 | C16 | C23 | 113.1° | 110.3° |
| N10 | C16 | H5 | 108.3° | 110.3° |
| C16 | N10 | H15 | 120.1° | 120.0° |
| N11 | C21 | C30 | 120.8° | 120.9° |
| N11 | C21 | C31 | 122.3° | 120.9° |
| C21 | N11 | H16 | 117.5° | 120.0° |
| C12 | C13 | H1 | 120.0° | 117.5° |
| C12 | C13 | H2 | 120.1° | 117.5° |
| C13 | C12 | H17 | 120.0° | 117.5° |
| C13 | C12 | H18 | 120.0° | 117.5° |
| C14 | C16 | C23 | 103.8° | 105.0° |
| C14 | C16 | H5 | 107.4° | 110.3° |
| C16 | C14 | H19 | 111.9° | 110.4° |
| C16 | C14 | H20 | 111.9° | 110.4° |
| C15 | C23 | C16 | 103.0° | 105.1° |
| C23 | C15 | H3 | 111.6° | 110.5° |
| C23 | C15 | H4 | 111.6° | 110.4° |
| C15 | C23 | H8 | 111.1° | 110.4° |
| C15 | C23 | H9 | 111.1° | 110.3° |
| C23 | C16 | H5 | 107.2° | 110.3° |
| C16 | C23 | H8 | 111.1° | 110.3° |
| C16 | C23 | H9 | 111.1° | 110.3° |
| C31 | N18 | C25 | 121.3° | 120.9° |
| N18 | C31 | C21 | 120.1° | 119.0° |
| N18 | C31 | H22 | 120.0° | 120.5° |
| N18 | C25 | N19 | 120.6° | 121.9° |
| N18 | C25 | H11 | 119.7° | 119.0° |
| C30 | N19 | C25 | 121.9° | 120.9° |
| N19 | C30 | C21 | 119.3° | 119.0° |
| N19 | C30 | H21 | 120.4° | 120.5° |
| N19 | C25 | H11 | 119.7° | 119.0° |
| C22 | C20 | H6 | 120.2° | 120.8° |
| C20 | C22 | H7 | 120.5° | 120.2° |
| C30 | C21 | C31 | 116.8° | 118.2° |
| C21 | C30 | H21 | 120.4° | 120.5° |
| C21 | C31 | H22 | 119.9° | 120.5° |
| C24 | C28 | C27 | 118.2° | 118.5° |
| C28 | C24 | H10 | 120.6° | 120.4° |
| C24 | C28 | H13 | 120.9° | 120.8° |
| C26 | C27 | C28 | 119.3° | 119.3° |
| C26 | C27 | CL29 | 117.7° | 120.3° |
| C27 | C26 | H12 | 119.5° | 119.6° |
| C28 | C27 | CL29 | 123.0° | 120.4° |
| C27 | C28 | H13 | 120.9° | 120.7° |
| H1 | C13 | H2 | 109.4° | 115.5° |
| H3 | C15 | H4 | 109.5° | 110.3° |
| H8 | C23 | H9 | 109.5° | 110.4° |
| H17 | C12 | H18 | 109.5° | 115.6° |
| H19 | C14 | H20 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | N2 | C5 | 176.2° | 179.2° |
| C3 | C1 | N2 | C7 | 177.8° | 180.0° |
| C1 | C3 | N10 | O17 | 176.7° | 180.0° |
| C3 | C1 | C5 | N11 | 2.0° | 0.3° |
| C3 | C1 | C5 | C20 | 177.5° | 179.7° |
| C1 | C3 | N10 | C16 | 176.7° | 180.0° |
| C1 | C3 | N10 | H15 | 3.3° | 0.0° |
| N2 | C1 | C3 | N10 | 6.3° | 5.7° |
| N2 | C1 | C3 | O17 | 176.9° | 174.3° |
| N2 | C1 | C5 | N11 | 178.2° | 179.5° |
| N2 | C1 | C5 | C20 | 1.3° | 0.5° |
| C1 | N2 | C7 | C22 | 1.0° | 0.5° |
| C1 | N2 | C7 | C8 | 178.7° | 180.0° |
| C5 | C1 | N2 | C7 | 1.6° | 0.8° |
| C5 | C1 | C3 | N10 | 169.9° | 175.1° |
| C5 | C1 | C3 | O17 | 6.8° | 4.9° |
| C1 | C5 | N11 | C20 | 179.5° | 180.0° |
| C1 | C5 | N11 | C21 | 159.6° | 80.1° |
| C1 | C5 | C20 | C22 | 0.4° | 0.0° |
| C1 | C5 | C20 | H6 | 179.7° | 179.7° |
| C1 | C5 | N11 | H16 | 20.5° | 99.9° |
| N2 | C7 | C22 | C8 | 179.7° | 179.5° |
| N2 | C7 | C8 | C13 | 50.8° | 94.9° |
| N2 | C7 | C8 | C12 | 18.2° | 163.6° |
| N2 | C7 | C22 | C20 | 0.1° | 0.1° |
| N2 | C7 | C22 | H7 | 180.0° | 180.0° |
| N2 | C7 | C8 | H14 | 162.3° | 50.7° |
| C3 | N10 | C16 | H15 | 180.0° | 179.9° |
| C3 | N10 | C16 | C14 | 66.1° | 157.9° |
| C3 | N10 | C16 | C23 | 173.7° | 86.4° |
| C3 | N10 | C16 | H5 | 55.0° | 35.7° |
| O17 | C3 | N10 | C16 | 0.0° | 0.0° |
| O17 | C3 | N10 | H15 | 180.0° | 180.0° |
| C15 | N4 | C14 | C6 | 164.3° | 119.5° |
| C15 | N4 | C6 | C24 | 10.1° | 59.9° |
| C15 | N4 | C6 | N9 | 178.1° | 120.1° |
| C15 | N4 | C14 | C16 | 13.7° | 39.5° |
| N4 | C15 | C23 | H3 | 118.6° | 118.9° |
| N4 | C15 | C23 | H4 | 118.6° | 118.8° |
| N4 | C15 | C23 | C16 | 31.3° | 23.9° |
| N4 | C15 | H3 | H4 | 124.1° | 122.4° |
| N4 | C15 | C23 | H8 | 150.3° | 95.0° |
| N4 | C15 | C23 | H9 | 87.6° | 142.8° |
| C15 | N4 | C14 | H19 | 104.6° | 158.3° |
| C15 | N4 | C14 | H20 | 132.0° | 79.3° |
| C14 | N4 | C6 | C24 | 174.4° | 175.3° |
| C14 | N4 | C6 | N9 | 13.8° | 4.7° |
| N4 | C14 | C16 | N10 | 157.7° | 142.8° |
| N4 | C14 | C16 | H19 | 118.3° | 118.8° |
| N4 | C14 | C16 | H20 | 118.3° | 118.8° |
| C14 | N4 | C15 | C23 | 11.4° | 39.5° |
| N4 | C14 | C16 | C23 | 32.7° | 23.8° |
| C14 | N4 | C15 | H3 | 107.2° | 79.4° |
| C14 | N4 | C15 | H4 | 130.0° | 158.3° |
| N4 | C14 | C16 | H5 | 80.6° | 95.0° |
| N4 | C14 | H19 | H20 | 124.8° | 122.4° |
| N4 | C6 | C24 | N9 | 171.6° | 180.0° |
| N4 | C6 | N9 | C26 | 174.8° | 180.0° |
| C6 | N4 | C14 | C16 | 178.0° | 159.0° |
| C6 | N4 | C15 | C23 | 154.1° | 159.0° |
| N4 | C6 | C24 | C28 | 175.0° | 180.0° |
| C6 | N4 | C15 | H3 | 87.4° | 40.2° |
| C6 | N4 | C15 | H4 | 35.5° | 82.2° |
| N4 | C6 | C24 | H10 | 5.0° | 0.3° |
| C6 | N4 | C14 | H19 | 59.7° | 82.2° |
| C6 | N4 | C14 | H20 | 63.7° | 40.2° |
| C5 | N11 | C21 | H16 | 180.0° | 180.0° |
| N11 | C5 | C20 | C22 | 179.1° | 180.0° |
| C5 | N11 | C21 | C30 | 179.4° | 176.7° |
| C5 | N11 | C21 | C31 | 1.0° | 3.6° |
| N11 | C5 | C20 | H6 | 0.9° | 0.3° |
| C5 | C20 | C22 | C7 | 0.2° | 0.3° |
| C20 | C5 | N11 | C21 | 21.0° | 99.9° |
| C5 | C20 | C22 | H6 | 180.0° | 179.7° |
| C5 | C20 | C22 | H7 | 179.8° | 179.8° |
| C20 | C5 | N11 | H16 | 159.0° | 80.1° |
| C24 | C6 | N9 | C26 | 3.1° | 0.0° |
| C6 | C24 | C28 | H10 | 180.0° | 179.7° |
| C6 | C24 | C28 | C27 | 2.1° | 0.3° |
| C6 | C24 | C28 | H13 | 177.8° | 179.8° |
| N9 | C6 | C24 | C28 | 3.4° | 0.0° |
| C6 | N9 | C26 | C27 | 1.5° | 0.3° |
| N9 | C6 | C24 | H10 | 176.6° | 179.7° |
| C6 | N9 | C26 | H12 | 178.5° | 179.7° |
| C22 | C7 | C8 | C13 | 128.9° | 85.5° |
| C22 | C7 | C8 | C12 | 162.1° | 16.9° |
| C7 | C22 | C20 | H7 | 180.0° | 179.9° |
| C7 | C22 | C20 | H6 | 179.8° | 180.0° |
| C22 | C7 | C8 | H14 | 18.0° | 128.8° |
| C7 | C8 | C13 | C12 | 106.3° | 107.6° |
| C7 | C8 | C13 | H14 | 147.1° | 145.0° |
| C7 | C8 | C12 | H14 | 144.2° | 145.0° |
| C8 | C7 | C22 | C20 | 179.6° | 179.5° |
| C7 | C8 | C13 | H1 | 3.1° | 0.1° |
| C7 | C8 | C13 | H2 | 144.2° | 145.0° |
| C8 | C7 | C22 | H7 | 0.3° | 0.5° |
| C7 | C8 | C12 | H17 | 141.4° | 0.0° |
| C7 | C8 | C12 | H18 | 0.3° | 145.0° |
| C13 | C8 | C12 | H14 | 106.6° | 107.5° |
| C8 | C13 | C12 | H1 | 109.5° | 107.5° |
| C8 | C13 | C12 | H2 | 109.5° | 107.5° |
| C8 | C13 | H1 | H2 | 144.8° | 145.7° |
| C13 | C8 | C12 | H17 | 109.4° | 107.5° |
| C13 | C8 | C12 | H18 | 109.5° | 107.5° |
| C8 | C12 | H17 | H18 | 144.8° | 145.7° |
| N9 | C26 | C27 | H12 | 180.0° | 179.3° |
| N9 | C26 | C27 | C28 | 0.2° | 0.6° |
| N9 | C26 | C27 | CL29 | 179.4° | 179.5° |
| N10 | C16 | C14 | C23 | 125.1° | 119.0° |
| N10 | C16 | C14 | H5 | 121.6° | 122.2° |
| N10 | C16 | C23 | C15 | 168.7° | 119.0° |
| N10 | C16 | C23 | H5 | 119.2° | 122.1° |
| N10 | C16 | C23 | H8 | 72.3° | 122.1° |
| N10 | C16 | C23 | H9 | 49.8° | 0.1° |
| N10 | C16 | C14 | H19 | 39.4° | 98.4° |
| N10 | C16 | C14 | H20 | 83.9° | 24.0° |
| N11 | C21 | C31 | N18 | 179.6° | 179.7° |
| N11 | C21 | C30 | N19 | 179.5° | 179.7° |
| N11 | C21 | C30 | C31 | 179.6° | 179.6° |
| N11 | C21 | C30 | H21 | 0.5° | 0.4° |
| N11 | C21 | C31 | H22 | 0.4° | 0.4° |
| C12 | C13 | H1 | H2 | 144.8° | 145.6° |
| C13 | C12 | H17 | H18 | 144.8° | 145.7° |
| C14 | C16 | C23 | C15 | 41.4° | 0.0° |
| C14 | C16 | C23 | H5 | 113.4° | 118.9° |
| C14 | C16 | C23 | H8 | 160.3° | 118.9° |
| C14 | C16 | C23 | H9 | 77.6° | 118.9° |
| C14 | C16 | N10 | H15 | 113.9° | 22.2° |
| C16 | C14 | H19 | H20 | 124.7° | 122.4° |
| C15 | C23 | C16 | H8 | 118.9° | 118.9° |
| C15 | C23 | C16 | H9 | 119.0° | 118.9° |
| C23 | C15 | H3 | H4 | 124.1° | 122.4° |
| C15 | C23 | C16 | H5 | 72.0° | 118.9° |
| C15 | C23 | H8 | H9 | 123.0° | 122.2° |
| C16 | C23 | C15 | H3 | 87.3° | 95.0° |
| C16 | C23 | C15 | H4 | 149.9° | 142.7° |
| C16 | C23 | H8 | H9 | 123.0° | 122.2° |
| C23 | C16 | N10 | H15 | 6.3° | 93.5° |
| C23 | C16 | C14 | H19 | 85.7° | 142.7° |
| C23 | C16 | C14 | H20 | 151.0° | 95.0° |
| C31 | N18 | C25 | N19 | 0.3° | 0.0° |
| N18 | C31 | C21 | C30 | 0.0° | 0.1° |
| N18 | C31 | C21 | H22 | 180.0° | 179.9° |
| C31 | N18 | C25 | H11 | 179.7° | 179.9° |
| N18 | C25 | N19 | C30 | 0.2° | 0.0° |
| N18 | C25 | N19 | H11 | 180.0° | 179.9° |
| C25 | N18 | C31 | C21 | 0.2° | 0.0° |
| C25 | N18 | C31 | H22 | 179.8° | 179.9° |
| N19 | C30 | C21 | H21 | 180.0° | 179.9° |
| N19 | C30 | C21 | C31 | 0.1° | 0.1° |
| C30 | N19 | C25 | H11 | 179.8° | 180.0° |
| C25 | N19 | C30 | C21 | 0.0° | 0.0° |
| C25 | N19 | C30 | H21 | 180.0° | 179.9° |
| C30 | C21 | N11 | H16 | 0.6° | 3.3° |
| C30 | C21 | C31 | H22 | 180.0° | 180.0° |
| C31 | C21 | N11 | H16 | 179.0° | 176.4° |
| C31 | C21 | C30 | H21 | 179.9° | 180.0° |
| C24 | C28 | C27 | C26 | 0.6° | 0.6° |
| C24 | C28 | C27 | H13 | 180.0° | 179.9° |
| C24 | C28 | C27 | CL29 | 179.7° | 179.5° |
| C26 | C27 | C28 | CL29 | 179.1° | 179.9° |
| C26 | C27 | C28 | H13 | 179.4° | 179.5° |
| C27 | C28 | C24 | H10 | 177.9° | 180.0° |
| C28 | C27 | C26 | H12 | 179.8° | 180.0° |
| CL29 | C27 | C26 | H12 | 0.6° | 0.2° |
| CL29 | C27 | C28 | H13 | 0.2° | 0.4° |
| H1 | C13 | C8 | H14 | 143.9° | 145.0° |
| H1 | C13 | C12 | H17 | 141.1° | 0.0° |
| H1 | C13 | C12 | H18 | 0.0° | 145.0° |
| H2 | C13 | C8 | H14 | 2.9° | 0.0° |
| H2 | C13 | C12 | H17 | 0.0° | 145.0° |
| H2 | C13 | C12 | H18 | 141.1° | 0.0° |
| H3 | C15 | C23 | H8 | 31.7° | 146.1° |
| H3 | C15 | C23 | H9 | 153.8° | 23.9° |
| H4 | C15 | C23 | H8 | 91.2° | 23.8° |
| H4 | C15 | C23 | H9 | 30.9° | 98.4° |
| H5 | C16 | C23 | H8 | 46.9° | 0.0° |
| H5 | C16 | C23 | H9 | 169.0° | 122.2° |
| H5 | C16 | N10 | H15 | 124.9° | 144.4° |
| H5 | C16 | C14 | H19 | 161.1° | 23.8° |
| H5 | C16 | C14 | H20 | 37.7° | 146.2° |
| H6 | C20 | C22 | H7 | 0.3° | 0.1° |
| H10 | C24 | C28 | H13 | 2.1° | 0.1° |
| H14 | C8 | C12 | H17 | 2.8° | 145.0° |
| H14 | C8 | C12 | H18 | 143.9° | 0.0° |
