IK8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C10 | sing | 1.40Å | 1.29Å | |
| F1 | C10 | sing | 1.40Å | 1.31Å | |
| F2 | C10 | sing | 1.40Å | 1.32Å | |
| OT1 | N | sing | 1.41Å | 1.35Å | Aromatic |
| OT1 | C | sing | 1.35Å | 1.33Å | Aromatic |
| O1 | C13 | doub | 1.22Å | 1.23Å | |
| N | C2 | doub | 1.30Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.37Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N2 | N3 | sing | 1.28Å | 1.37Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| N4 | C13 | sing | 1.35Å | 1.36Å | |
| N4 | C14 | sing | 1.40Å | 1.38Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C | C1 | sing | 1.40Å | 1.46Å | Aromatic |
| C | C3 | doub | 1.39Å | 1.50Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.47Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.48Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.50Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C13 | sing | 1.47Å | 1.41Å | |
| C14 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.46Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | F3 | sing | 1.35Å | 1.33Å | |
| C16 | C17 | doub | 1.39Å | 1.45Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.39Å | 1.48Å | Aromatic |
| C17 | N5 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.46Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | C21 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C25 | sing | 1.36Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | N6 | sing | 1.34Å | 1.37Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N6 | C25 | doub | 1.31Å | 1.36Å | Aromatic |
| C25 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | N7 | sing | 1.47Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N7 | C20 | sing | 1.47Å | 1.48Å | |
| N7 | C23 | sing | 1.47Å | 1.47Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C10 | F1 | 108.9° | 109.4° |
| F | C10 | F2 | 106.9° | 109.5° |
| F | C10 | C7 | 111.8° | 109.5° |
| F1 | C10 | F2 | 109.8° | 109.5° |
| F1 | C10 | C7 | 109.5° | 109.4° |
| F2 | C10 | C7 | 109.9° | 109.5° |
| N | OT1 | C | 110.8° | 109.4° |
| OT1 | N | C2 | 108.6° | 109.7° |
| OT1 | C | C1 | 108.0° | 107.2° |
| OT1 | C | C3 | 133.0° | 133.1° |
| O1 | C13 | N4 | 121.7° | 120.1° |
| O1 | C13 | C9 | 119.3° | 120.0° |
| N | C2 | N1 | 130.1° | 126.4° |
| N | C2 | C1 | 109.0° | 107.2° |
| C2 | N1 | HN11 | 109.5° | 120.0° |
| C2 | N1 | HN12 | 109.5° | 120.0° |
| N1 | C2 | C1 | 120.7° | 126.3° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| N3 | N2 | C5 | 121.2° | 125.2° |
| N3 | N2 | C9 | 109.5° | 109.5° |
| N2 | N3 | C7 | 108.5° | 111.0° |
| C5 | N2 | C9 | 129.0° | 125.2° |
| N2 | C5 | C4 | 120.0° | 119.9° |
| N2 | C5 | C6 | 120.0° | 120.0° |
| N2 | C9 | C8 | 107.2° | 106.2° |
| N2 | C9 | C13 | 127.3° | 126.9° |
| N3 | C7 | C8 | 109.5° | 107.9° |
| N3 | C7 | C10 | 125.3° | 126.1° |
| C13 | N4 | C14 | 123.8° | 119.9° |
| C13 | N4 | HN4 | 118.1° | 120.1° |
| N4 | C13 | C9 | 119.0° | 120.0° |
| C14 | N4 | HN4 | 118.1° | 120.0° |
| N4 | C14 | C15 | 120.6° | 120.0° |
| N4 | C14 | C19 | 119.8° | 120.1° |
| C1 | C | C3 | 118.9° | 119.7° |
| C | C1 | C2 | 103.6° | 106.4° |
| C | C1 | C6 | 121.7° | 120.0° |
| C | C3 | C4 | 121.1° | 120.0° |
| C | C3 | H3 | 119.4° | 120.0° |
| C2 | C1 | C6 | 134.7° | 133.7° |
| C1 | C6 | C5 | 119.5° | 119.7° |
| C1 | C6 | H6 | 120.3° | 120.1° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.5° |
| C3 | C4 | H4 | 120.6° | 119.8° |
| C5 | C4 | H4 | 120.6° | 119.7° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C5 | C6 | H6 | 120.3° | 120.2° |
| C8 | C7 | C10 | 125.2° | 126.1° |
| C7 | C8 | C9 | 105.3° | 105.4° |
| C7 | C8 | H8 | 127.4° | 127.3° |
| C9 | C8 | H8 | 127.4° | 127.3° |
| C8 | C9 | C13 | 125.4° | 126.9° |
| C15 | C14 | C19 | 119.6° | 120.0° |
| C14 | C15 | C16 | 123.9° | 120.0° |
| C14 | C15 | F3 | 117.9° | 120.0° |
| C14 | C19 | C18 | 117.0° | 120.0° |
| C14 | C19 | H19 | 121.5° | 120.0° |
| C16 | C15 | F3 | 118.2° | 120.0° |
| C15 | C16 | C17 | 117.4° | 120.0° |
| C15 | C16 | H16 | 121.3° | 120.1° |
| C17 | C16 | H16 | 121.3° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.1° |
| C16 | C17 | N5 | 117.4° | 120.0° |
| C18 | C17 | N5 | 122.6° | 120.0° |
| C17 | C18 | C19 | 122.4° | 120.0° |
| C17 | C18 | H18 | 118.8° | 120.0° |
| C17 | N5 | C21 | 125.9° | 126.5° |
| C17 | N5 | C25 | 127.4° | 126.4° |
| C19 | C18 | H18 | 118.8° | 120.0° |
| C18 | C19 | H19 | 121.5° | 119.9° |
| C21 | N5 | C25 | 106.6° | 107.1° |
| N5 | C21 | C22 | 108.2° | 106.8° |
| N5 | C21 | H21 | 125.9° | 126.6° |
| N5 | C25 | N6 | 110.3° | 108.5° |
| N5 | C25 | C11 | 126.6° | 125.8° |
| C22 | C21 | H21 | 125.9° | 126.6° |
| C21 | C22 | N6 | 107.8° | 108.2° |
| C21 | C22 | H22 | 126.1° | 125.9° |
| N6 | C22 | H22 | 126.1° | 125.9° |
| C22 | N6 | C25 | 107.0° | 109.3° |
| N6 | C25 | C11 | 123.1° | 125.7° |
| C25 | C11 | N7 | 113.8° | 109.5° |
| C25 | C11 | H111 | 108.1° | 109.4° |
| C25 | C11 | H112 | 108.1° | 109.5° |
| N7 | C11 | H111 | 108.0° | 109.5° |
| N7 | C11 | H112 | 108.0° | 109.5° |
| C11 | N7 | C20 | 120.6° | 111.0° |
| C11 | N7 | C23 | 118.6° | 111.0° |
| H111 | C11 | H112 | 110.8° | 109.5° |
| C20 | N7 | C23 | 112.3° | 111.0° |
| N7 | C20 | H201 | 109.5° | 109.5° |
| N7 | C20 | H202 | 109.4° | 109.5° |
| N7 | C20 | H203 | 109.4° | 109.4° |
| N7 | C23 | H231 | 109.5° | 109.5° |
| N7 | C23 | H232 | 109.5° | 109.4° |
| N7 | C23 | H233 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.6° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C10 | F1 | F2 | 116.7° | 120.0° |
| F | C10 | F1 | C7 | 122.5° | 120.0° |
| F | C10 | F2 | C7 | 121.5° | 120.1° |
| F | C10 | C7 | N3 | 113.6° | 5.0° |
| F | C10 | C7 | C8 | 65.8° | 175.0° |
| F1 | C10 | F2 | C7 | 120.6° | 120.0° |
| F1 | C10 | C7 | N3 | 125.6° | 115.0° |
| F1 | C10 | C7 | C8 | 54.9° | 65.0° |
| F2 | C10 | C7 | N3 | 4.9° | 125.0° |
| F2 | C10 | C7 | C8 | 175.7° | 54.9° |
| OT1 | N | C2 | N1 | 175.4° | 180.0° |
| N | OT1 | C | C1 | 0.3° | 0.0° |
| N | OT1 | C | C3 | 177.7° | 180.0° |
| OT1 | N | C2 | C1 | 0.5° | 0.1° |
| C | OT1 | N | C2 | 0.1° | 0.1° |
| OT1 | C | C1 | C3 | 178.4° | 180.0° |
| OT1 | C | C1 | C2 | 0.6° | 0.0° |
| OT1 | C | C1 | C6 | 179.1° | 180.0° |
| OT1 | C | C3 | C4 | 178.2° | 180.0° |
| OT1 | C | C3 | H3 | 1.8° | 0.1° |
| O1 | C13 | C9 | N2 | 15.5° | 6.2° |
| O1 | C13 | N4 | C9 | 179.3° | 179.9° |
| O1 | C13 | N4 | C14 | 6.7° | 6.6° |
| O1 | C13 | N4 | HN4 | 173.3° | 173.3° |
| O1 | C13 | C9 | C8 | 169.2° | 174.3° |
| N | C2 | N1 | C1 | 175.5° | 179.9° |
| N | C2 | N1 | HN11 | 0.0° | 0.0° |
| N | C2 | N1 | HN12 | 120.0° | 180.0° |
| N | C2 | C1 | C | 0.7° | 0.1° |
| N | C2 | C1 | C6 | 178.9° | 180.0° |
| C2 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| N1 | C2 | C1 | C | 175.7° | 180.0° |
| N1 | C2 | C1 | C6 | 2.5° | 0.0° |
| HN11 | N1 | C2 | C1 | 175.5° | 180.0° |
| HN12 | N1 | C2 | C1 | 64.5° | 0.0° |
| N3 | N2 | C5 | C9 | 173.6° | 179.7° |
| N3 | N2 | C5 | C4 | 104.9° | 44.3° |
| N3 | N2 | C5 | C6 | 74.7° | 135.7° |
| N2 | N3 | C7 | C8 | 0.5° | 0.0° |
| N2 | N3 | C7 | C10 | 178.9° | 180.0° |
| N3 | N2 | C9 | C8 | 0.2° | 0.4° |
| N3 | N2 | C9 | C13 | 176.1° | 180.0° |
| C5 | N2 | N3 | C7 | 174.3° | 180.0° |
| N2 | C5 | C6 | C1 | 178.8° | 179.9° |
| N2 | C5 | C4 | C3 | 178.5° | 180.0° |
| N2 | C5 | C4 | C6 | 179.6° | 180.0° |
| N2 | C5 | C4 | H4 | 1.5° | 0.0° |
| N2 | C5 | C6 | H6 | 1.1° | 0.0° |
| C5 | N2 | C9 | C8 | 174.1° | 179.8° |
| C5 | N2 | C9 | C13 | 1.9° | 0.2° |
| C9 | N2 | N3 | C7 | 0.4° | 0.2° |
| N2 | C9 | C13 | N4 | 163.9° | 173.8° |
| C9 | N2 | C5 | C4 | 81.4° | 135.5° |
| C9 | N2 | C5 | C6 | 98.9° | 44.5° |
| N2 | C9 | C8 | C7 | 0.2° | 0.4° |
| N2 | C9 | C8 | C13 | 176.1° | 179.6° |
| N2 | C9 | C8 | H8 | 179.8° | 179.9° |
| N3 | C7 | C8 | C10 | 179.5° | 180.0° |
| N3 | C7 | C8 | C9 | 0.4° | 0.3° |
| N3 | C7 | C8 | H8 | 179.5° | 180.0° |
| C13 | N4 | C14 | HN4 | 180.0° | 179.9° |
| N4 | C13 | C9 | C8 | 11.4° | 5.7° |
| C13 | N4 | C14 | C15 | 63.9° | 162.7° |
| C13 | N4 | C14 | C19 | 115.3° | 17.0° |
| C14 | N4 | C13 | C9 | 172.6° | 173.4° |
| N4 | C14 | C15 | C19 | 179.1° | 179.7° |
| N4 | C14 | C15 | C16 | 179.9° | 180.0° |
| N4 | C14 | C15 | F3 | 1.3° | 0.1° |
| N4 | C14 | C19 | C18 | 179.6° | 179.7° |
| N4 | C14 | C19 | H19 | 0.5° | 0.0° |
| HN4 | N4 | C13 | C9 | 7.4° | 6.7° |
| HN4 | N4 | C14 | C15 | 116.1° | 17.2° |
| HN4 | N4 | C14 | C19 | 64.8° | 163.1° |
| C | C1 | C2 | C6 | 178.2° | 180.0° |
| C1 | C | C3 | C4 | 0.3° | 0.0° |
| C1 | C | C3 | H3 | 179.7° | 180.0° |
| C | C1 | C6 | C5 | 0.2° | 0.0° |
| C | C1 | C6 | H6 | 179.8° | 180.0° |
| C3 | C | C1 | C2 | 177.8° | 180.0° |
| C3 | C | C1 | C6 | 0.7° | 0.0° |
| C | C3 | C4 | H3 | 180.0° | 179.9° |
| C | C3 | C4 | C5 | 0.6° | 0.0° |
| C | C3 | C4 | H4 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 177.8° | 179.9° |
| C2 | C1 | C6 | H6 | 2.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.4° | 180.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| H4 | C4 | C5 | C6 | 178.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | C13 | 175.9° | 180.0° |
| C10 | C7 | C8 | C9 | 179.1° | 179.8° |
| C10 | C7 | C8 | H8 | 1.0° | 0.0° |
| H8 | C8 | C9 | C13 | 4.1° | 0.3° |
| C14 | C15 | C16 | F3 | 178.6° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C14 | C19 | C18 | 0.4° | 0.5° |
| C15 | C14 | C19 | H19 | 179.6° | 179.7° |
| C19 | C14 | C15 | C16 | 0.8° | 0.3° |
| C19 | C14 | C15 | F3 | 177.8° | 179.8° |
| C14 | C19 | C18 | C17 | 0.7° | 0.5° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C14 | C19 | C18 | H18 | 179.3° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.0° | 0.1° |
| C15 | C16 | C17 | N5 | 172.4° | 180.0° |
| F3 | C15 | C16 | C17 | 178.6° | 179.9° |
| F3 | C15 | C16 | H16 | 1.4° | 0.0° |
| C16 | C17 | C18 | N5 | 173.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.4° | 0.2° |
| C16 | C17 | C18 | H18 | 178.6° | 180.0° |
| C16 | C17 | N5 | C21 | 90.3° | 56.2° |
| C16 | C17 | N5 | C25 | 89.7° | 123.5° |
| H16 | C16 | C17 | C18 | 179.0° | 180.0° |
| H16 | C16 | C17 | N5 | 7.7° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.3° | 179.8° |
| C18 | C17 | N5 | C21 | 96.5° | 123.9° |
| C18 | C17 | N5 | C25 | 83.5° | 56.4° |
| N5 | C17 | C18 | C19 | 171.6° | 179.7° |
| N5 | C17 | C18 | H18 | 8.4° | 0.0° |
| C17 | N5 | C21 | C25 | 180.0° | 179.7° |
| C17 | N5 | C21 | C22 | 179.4° | 180.0° |
| C17 | N5 | C21 | H21 | 0.6° | 0.1° |
| C17 | N5 | C25 | N6 | 179.1° | 179.8° |
| C17 | N5 | C25 | C11 | 0.0° | 0.0° |
| H18 | C18 | C19 | H19 | 0.7° | 0.0° |
| N5 | C21 | C22 | H21 | 180.0° | 179.9° |
| N5 | C21 | C22 | N6 | 0.2° | 0.0° |
| N5 | C21 | C22 | H22 | 179.8° | 180.0° |
| C21 | N5 | C25 | N6 | 0.9° | 0.4° |
| C21 | N5 | C25 | C11 | 179.9° | 179.8° |
| C25 | N5 | C21 | C22 | 0.6° | 0.2° |
| C25 | N5 | C21 | H21 | 179.4° | 179.8° |
| N5 | C25 | N6 | C22 | 0.8° | 0.4° |
| N5 | C25 | N6 | C11 | 179.2° | 179.8° |
| N5 | C25 | C11 | N7 | 126.5° | 84.6° |
| N5 | C25 | C11 | H111 | 113.5° | 35.4° |
| N5 | C25 | C11 | H112 | 6.5° | 155.4° |
| C21 | C22 | N6 | H22 | 180.0° | 180.0° |
| C21 | C22 | N6 | C25 | 0.4° | 0.3° |
| H21 | C21 | C22 | N6 | 179.8° | 179.9° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| C22 | N6 | C25 | C11 | 180.0° | 179.7° |
| H22 | C22 | N6 | C25 | 179.6° | 179.8° |
| N6 | C25 | C11 | N7 | 54.5° | 95.6° |
| N6 | C25 | C11 | H111 | 65.5° | 144.4° |
| N6 | C25 | C11 | H112 | 174.5° | 24.4° |
| C25 | C11 | N7 | H111 | 120.0° | 120.0° |
| C25 | C11 | N7 | H112 | 120.0° | 120.0° |
| C25 | C11 | H111 | H112 | 118.2° | 120.0° |
| C25 | C11 | N7 | C20 | 59.9° | 168.5° |
| C25 | C11 | N7 | C23 | 85.7° | 67.5° |
| N7 | C11 | H111 | H112 | 118.2° | 120.0° |
| C11 | N7 | C20 | C23 | 147.5° | 123.9° |
| C11 | N7 | C20 | H201 | 180.0° | 60.0° |
| C11 | N7 | C20 | H202 | 60.0° | 180.0° |
| C11 | N7 | C20 | H203 | 60.0° | 60.0° |
| C11 | N7 | C23 | H231 | 180.0° | 65.6° |
| C11 | N7 | C23 | H232 | 60.0° | 174.4° |
| C11 | N7 | C23 | H233 | 60.0° | 54.5° |
| H111 | C11 | N7 | C20 | 60.2° | 48.6° |
| H111 | C11 | N7 | C23 | 154.3° | 172.6° |
| H112 | C11 | N7 | C20 | 179.9° | 71.5° |
| H112 | C11 | N7 | C23 | 34.3° | 52.5° |
| N7 | C20 | H201 | H202 | 120.0° | 120.0° |
| N7 | C20 | H201 | H203 | 120.0° | 120.0° |
| N7 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | N7 | C23 | H231 | 31.8° | 170.4° |
| C20 | N7 | C23 | H232 | 151.7° | 50.5° |
| C20 | N7 | C23 | H233 | 88.2° | 69.5° |
| C23 | N7 | C20 | H201 | 32.5° | 63.9° |
| C23 | N7 | C20 | H202 | 87.5° | 56.0° |
| C23 | N7 | C20 | H203 | 152.5° | 176.1° |
| N7 | C23 | H231 | H232 | 120.0° | 119.9° |
| N7 | C23 | H231 | H233 | 120.0° | 120.0° |
| N7 | C23 | H232 | H233 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.1° |
