ICK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.48Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.42Å | Aromatic |
| C1 | N10 | sing | 1.39Å | 1.39Å | |
| C8 | C11 | sing | 1.48Å | 1.44Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.43Å | Aromatic |
| N10 | C23 | sing | 1.35Å | 1.35Å | |
| C21 | C23 | sing | 1.48Å | 1.51Å | |
| C19 | CL24 | sing | 1.74Å | 1.73Å | |
| C23 | O25 | doub | 1.22Å | 1.23Å | |
| C13 | H31 | sing | 1.08Å | 1.08Å | |
| C15 | H33 | sing | 1.08Å | 1.08Å | |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | H35 | sing | 1.08Å | 1.08Å | |
| C20 | H36 | sing | 1.08Å | 1.08Å | |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C2 | H26 | sing | 1.08Å | 1.08Å | |
| C3 | H27 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| N10 | H29 | sing | 0.97Å | 1.00Å | |
| C12 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 123.0° | 120.2° |
| C2 | C1 | C4 | 121.4° | 119.3° |
| C2 | C1 | N10 | 120.0° | 120.4° |
| C1 | C2 | H26 | 118.5° | 119.9° |
| C2 | C3 | N6 | 117.1° | 120.8° |
| C3 | C2 | H26 | 118.5° | 119.9° |
| C2 | C3 | H27 | 121.5° | 119.6° |
| C1 | C4 | C5 | 115.9° | 119.1° |
| C4 | C1 | N10 | 118.6° | 120.3° |
| C1 | C4 | H28 | 122.1° | 120.5° |
| C4 | C5 | N6 | 120.8° | 119.8° |
| C4 | C5 | N9 | 131.5° | 132.7° |
| C5 | C4 | H28 | 122.0° | 120.4° |
| C3 | N6 | C5 | 121.4° | 120.8° |
| C3 | N6 | N7 | 128.3° | 132.8° |
| N6 | C3 | H27 | 121.4° | 119.6° |
| C5 | N6 | N7 | 110.1° | 106.3° |
| N6 | C5 | N9 | 107.7° | 107.6° |
| N6 | N7 | C8 | 103.8° | 107.1° |
| N7 | C8 | N9 | 115.3° | 109.4° |
| N7 | C8 | C11 | 121.3° | 125.3° |
| C5 | N9 | C8 | 102.1° | 109.6° |
| N9 | C8 | C11 | 123.4° | 125.3° |
| C1 | N10 | C23 | 127.5° | 120.0° |
| C1 | N10 | H29 | 116.3° | 120.1° |
| C8 | C11 | C12 | 118.0° | 120.1° |
| C8 | C11 | C16 | 120.0° | 120.2° |
| C11 | C12 | C13 | 117.9° | 119.8° |
| C12 | C11 | C16 | 122.0° | 119.7° |
| C11 | C12 | H30 | 121.0° | 120.1° |
| C12 | C13 | C14 | 120.1° | 120.2° |
| C12 | C13 | H31 | 120.0° | 119.9° |
| C13 | C12 | H30 | 121.0° | 120.1° |
| C13 | C14 | C15 | 121.2° | 120.3° |
| C14 | C13 | H31 | 119.9° | 119.9° |
| C13 | C14 | H32 | 119.4° | 119.9° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C14 | C15 | H33 | 120.1° | 120.0° |
| C15 | C14 | H32 | 119.4° | 119.8° |
| C11 | C16 | C15 | 118.8° | 119.9° |
| C11 | C16 | H34 | 120.6° | 120.0° |
| C16 | C15 | H33 | 120.1° | 119.9° |
| C15 | C16 | H34 | 120.6° | 120.1° |
| C17 | N18 | C19 | 117.0° | 122.1° |
| N18 | C17 | C22 | 121.4° | 120.9° |
| N18 | C17 | H35 | 119.3° | 119.6° |
| N18 | C19 | C20 | 125.1° | 120.9° |
| N18 | C19 | CL24 | 121.2° | 119.6° |
| C19 | C20 | C21 | 116.5° | 118.9° |
| C20 | C19 | CL24 | 113.7° | 119.5° |
| C19 | C20 | H36 | 121.8° | 120.5° |
| C20 | C21 | C22 | 119.7° | 118.2° |
| C20 | C21 | C23 | 118.3° | 120.9° |
| C21 | C20 | H36 | 121.7° | 120.6° |
| C17 | C22 | C21 | 120.1° | 119.0° |
| C22 | C17 | H35 | 119.3° | 119.5° |
| C17 | C22 | H37 | 120.0° | 120.5° |
| C22 | C21 | C23 | 122.0° | 120.9° |
| C21 | C22 | H37 | 119.9° | 120.5° |
| N10 | C23 | C21 | 112.7° | 120.0° |
| N10 | C23 | O25 | 117.9° | 120.0° |
| C23 | N10 | H29 | 116.2° | 120.0° |
| C21 | C23 | O25 | 129.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H26 | 180.0° | 180.0° |
| C2 | C1 | C4 | N10 | 176.7° | 179.7° |
| C2 | C1 | C4 | C5 | 1.0° | 0.0° |
| C1 | C2 | C3 | N6 | 0.2° | 0.0° |
| C2 | C1 | N10 | C23 | 158.0° | 57.6° |
| C1 | C2 | C3 | H27 | 179.8° | 180.0° |
| C2 | C1 | C4 | H28 | 179.0° | 180.0° |
| C2 | C1 | N10 | H29 | 22.0° | 122.2° |
| C3 | C2 | C1 | C4 | 2.2° | 0.0° |
| C2 | C3 | N6 | H27 | 180.0° | 180.0° |
| C2 | C3 | N6 | C5 | 4.8° | 0.0° |
| C2 | C3 | N6 | N7 | 169.6° | 180.0° |
| C3 | C2 | C1 | N10 | 174.4° | 179.7° |
| C1 | C4 | C5 | H28 | 180.0° | 180.0° |
| C1 | C4 | C5 | N6 | 5.9° | 0.1° |
| C1 | C4 | C5 | N9 | 178.3° | 179.9° |
| C4 | C1 | N10 | C23 | 25.3° | 122.6° |
| C4 | C1 | C2 | H26 | 177.8° | 180.0° |
| C4 | C1 | N10 | H29 | 154.7° | 57.5° |
| C4 | C5 | N6 | C3 | 8.2° | 0.1° |
| C4 | C5 | N6 | N9 | 176.7° | 179.9° |
| C4 | C5 | N6 | N7 | 167.2° | 179.9° |
| C4 | C5 | N9 | C8 | 166.7° | 179.9° |
| C5 | C4 | C1 | N10 | 177.7° | 179.7° |
| C3 | N6 | C5 | N7 | 175.4° | 180.0° |
| C3 | N6 | N7 | C8 | 179.6° | 180.0° |
| C3 | N6 | C5 | N9 | 175.1° | 180.0° |
| N6 | C3 | C2 | H26 | 179.8° | 180.0° |
| C5 | N6 | N7 | C8 | 4.6° | 0.0° |
| N6 | C5 | N9 | C8 | 9.5° | 0.0° |
| C5 | N6 | C3 | H27 | 175.2° | 180.0° |
| N6 | C5 | C4 | H28 | 174.0° | 180.0° |
| N7 | N6 | C5 | N9 | 9.5° | 0.0° |
| N6 | N7 | C8 | N9 | 1.6° | 0.0° |
| N6 | N7 | C8 | C11 | 177.9° | 179.9° |
| N7 | N6 | C3 | H27 | 10.3° | 0.0° |
| N7 | C8 | N9 | C5 | 7.4° | 0.0° |
| N7 | C8 | N9 | C11 | 179.5° | 179.9° |
| N7 | C8 | C11 | C12 | 16.3° | 0.1° |
| N7 | C8 | C11 | C16 | 164.6° | 179.8° |
| C5 | N9 | C8 | C11 | 172.2° | 180.0° |
| N9 | C5 | C4 | H28 | 1.7° | 0.1° |
| N9 | C8 | C11 | C12 | 164.2° | 180.0° |
| N9 | C8 | C11 | C16 | 14.9° | 0.3° |
| C1 | N10 | C23 | H29 | 180.0° | 179.9° |
| C1 | N10 | C23 | C21 | 177.6° | 175.0° |
| C1 | N10 | C23 | O25 | 2.9° | 4.9° |
| N10 | C1 | C2 | H26 | 5.6° | 0.3° |
| N10 | C1 | C4 | H28 | 2.3° | 0.3° |
| C8 | C11 | C12 | C16 | 179.1° | 179.7° |
| C8 | C11 | C12 | C13 | 177.6° | 179.7° |
| C8 | C11 | C16 | C15 | 179.7° | 179.7° |
| C8 | C11 | C16 | H34 | 0.2° | 0.3° |
| C8 | C11 | C12 | H30 | 2.4° | 0.3° |
| C11 | C12 | C13 | H30 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.4° | 0.0° |
| C12 | C11 | C16 | C15 | 1.2° | 0.0° |
| C11 | C12 | C13 | H31 | 177.6° | 180.0° |
| C12 | C11 | C16 | H34 | 178.8° | 180.0° |
| C12 | C13 | C14 | H31 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | C11 | C16 | 1.5° | 0.0° |
| C12 | C13 | C14 | H32 | 179.4° | 180.0° |
| C13 | C14 | C15 | H32 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 2.1° | 0.0° |
| C13 | C14 | C15 | H33 | 177.9° | 180.0° |
| C14 | C13 | C12 | H30 | 177.6° | 180.0° |
| C14 | C15 | C16 | C11 | 3.0° | 0.0° |
| C14 | C15 | C16 | H33 | 180.0° | 180.0° |
| C15 | C14 | C13 | H31 | 179.4° | 180.0° |
| C14 | C15 | C16 | H34 | 177.0° | 180.0° |
| C11 | C16 | C15 | H34 | 180.0° | 180.0° |
| C11 | C16 | C15 | H33 | 177.0° | 180.0° |
| C16 | C11 | C12 | H30 | 178.5° | 180.0° |
| C16 | C15 | C14 | H32 | 177.8° | 180.0° |
| C17 | N18 | C19 | C20 | 3.6° | 0.0° |
| N18 | C17 | C22 | H35 | 180.0° | 179.7° |
| N18 | C17 | C22 | C21 | 1.6° | 0.0° |
| C17 | N18 | C19 | CL24 | 176.4° | 180.0° |
| N18 | C17 | C22 | H37 | 178.4° | 180.0° |
| N18 | C19 | C20 | CL24 | 180.0° | 180.0° |
| N18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | N18 | C17 | C22 | 4.0° | 0.0° |
| C19 | N18 | C17 | H35 | 176.0° | 179.8° |
| N18 | C19 | C20 | H36 | 179.3° | 180.0° |
| C19 | C20 | C21 | H36 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.8° | 0.0° |
| C19 | C20 | C21 | C23 | 179.9° | 180.0° |
| C20 | C21 | C22 | C17 | 1.5° | 0.0° |
| C20 | C21 | C22 | C23 | 178.2° | 180.0° |
| C20 | C21 | C23 | N10 | 144.6° | 180.0° |
| C21 | C20 | C19 | CL24 | 179.4° | 180.0° |
| C20 | C21 | C23 | O25 | 34.8° | 0.0° |
| C20 | C21 | C22 | H37 | 178.6° | 180.0° |
| C17 | C22 | C21 | H37 | 180.0° | 180.0° |
| C17 | C22 | C21 | C23 | 179.6° | 180.0° |
| C22 | C21 | C23 | N10 | 33.6° | 0.0° |
| C22 | C21 | C23 | O25 | 147.0° | 180.0° |
| C21 | C22 | C17 | H35 | 178.4° | 179.7° |
| C22 | C21 | C20 | H36 | 178.1° | 180.0° |
| N10 | C23 | C21 | O25 | 179.4° | 179.9° |
| C23 | C21 | C20 | H36 | 0.1° | 0.0° |
| C23 | C21 | C22 | H37 | 0.4° | 0.0° |
| C21 | C23 | N10 | H29 | 2.4° | 5.1° |
| CL24 | C19 | C20 | H36 | 0.6° | 0.0° |
| O25 | C23 | N10 | H29 | 177.1° | 175.0° |
| H31 | C13 | C12 | H30 | 2.4° | 0.0° |
| H31 | C13 | C14 | H32 | 0.6° | 0.1° |
| H33 | C15 | C16 | H34 | 3.0° | 0.0° |
| H33 | C15 | C14 | H32 | 2.2° | 0.0° |
| H35 | C17 | C22 | H37 | 1.6° | 0.3° |
| H26 | C2 | C3 | H27 | 0.2° | 0.0° |
