IH8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N9 | sing | 1.39Å | 1.41Å | |
| C1 | N6 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C10 | doub | 1.40Å | 1.44Å | Aromatic |
| C2 | C8 | sing | 1.48Å | 1.53Å | |
| C2 | N7 | sing | 1.33Å | 1.36Å | Aromatic |
| N3 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C16 | sing | 1.48Å | 1.47Å | |
| N6 | C25 | sing | 1.47Å | 1.46Å | |
| N7 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.35Å | 1.38Å | |
| C8 | O17 | doub | 1.22Å | 1.23Å | |
| C10 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N13 | sing | 1.39Å | 1.42Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| N13 | C22 | sing | 1.40Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| C16 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | N18 | sing | 1.33Å | 1.35Å | Aromatic |
| N18 | C28 | doub | 1.32Å | 1.35Å | Aromatic |
| N19 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| N20 | C26 | doub | 1.32Å | 1.34Å | Aromatic |
| N20 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | H39 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.08Å | 1.08Å | |
| C27 | H47 | sing | 1.08Å | 1.08Å | |
| C28 | H48 | sing | 1.08Å | 1.08Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| N9 | H33 | sing | 0.97Å | 1.00Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| N13 | H35 | sing | 0.97Å | 1.00Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.08Å | 1.08Å | |
| C30 | H50 | sing | 1.08Å | 1.08Å | |
| C31 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C1 | N6 | 121.0° | 126.2° |
| N9 | C1 | C4 | 132.0° | 126.1° |
| C1 | N9 | C8 | 121.9° | 120.0° |
| C1 | N9 | H33 | 119.1° | 120.0° |
| N6 | C1 | C4 | 107.0° | 107.7° |
| C1 | N6 | N3 | 111.1° | 108.0° |
| C1 | N6 | C25 | 129.7° | 126.0° |
| C1 | C4 | C5 | 105.7° | 107.8° |
| C1 | C4 | H32 | 127.2° | 126.1° |
| C10 | C2 | C8 | 123.3° | 119.8° |
| C10 | C2 | N7 | 121.0° | 120.4° |
| C2 | C10 | C21 | 117.4° | 118.8° |
| C2 | C10 | N13 | 122.1° | 120.6° |
| C8 | C2 | N7 | 115.7° | 119.8° |
| C2 | C8 | N9 | 115.1° | 120.0° |
| C2 | C8 | O17 | 122.1° | 120.0° |
| C2 | N7 | C11 | 119.7° | 121.7° |
| N6 | N3 | C5 | 105.4° | 108.3° |
| N3 | N6 | C25 | 119.2° | 126.0° |
| N3 | C5 | C4 | 110.8° | 108.2° |
| N3 | C5 | C16 | 120.5° | 125.9° |
| C4 | C5 | C16 | 128.3° | 125.9° |
| C5 | C4 | H32 | 127.2° | 126.1° |
| C5 | C16 | C29 | 121.4° | 119.8° |
| C5 | C16 | N18 | 116.0° | 119.7° |
| N6 | C25 | H44 | 109.5° | 109.5° |
| N6 | C25 | H45 | 109.5° | 109.4° |
| N6 | C25 | H43 | 109.4° | 109.5° |
| N7 | C11 | C12 | 120.4° | 119.4° |
| N7 | C11 | C23 | 122.5° | 121.1° |
| N9 | C8 | O17 | 122.7° | 120.0° |
| C8 | N9 | H33 | 119.1° | 120.0° |
| C21 | C10 | N13 | 120.5° | 120.6° |
| C10 | C21 | C23 | 120.4° | 118.4° |
| C10 | C21 | H40 | 119.8° | 120.7° |
| C10 | N13 | C22 | 125.9° | 120.0° |
| C10 | N13 | H35 | 117.1° | 120.0° |
| C12 | C11 | C23 | 117.1° | 119.5° |
| C11 | C12 | C14 | 120.2° | 117.5° |
| C11 | C12 | C15 | 121.6° | 117.5° |
| C11 | C12 | H34 | 114.9° | 115.5° |
| C11 | C23 | C21 | 119.1° | 119.5° |
| C11 | C23 | H41 | 120.5° | 120.3° |
| C14 | C12 | C15 | 58.9° | 60.0° |
| C12 | C14 | C15 | 60.5° | 60.0° |
| C14 | C12 | H34 | 115.0° | 117.6° |
| C12 | C14 | H36 | 119.9° | 117.5° |
| C12 | C14 | H37 | 119.9° | 117.5° |
| C12 | C15 | C14 | 60.6° | 60.0° |
| C12 | C15 | H39 | 119.9° | 117.6° |
| C12 | C15 | H38 | 119.9° | 117.5° |
| C15 | C12 | H34 | 115.0° | 117.5° |
| N13 | C22 | C27 | 123.1° | 120.9° |
| N13 | C22 | C26 | 122.0° | 120.8° |
| C22 | N13 | H35 | 117.1° | 120.0° |
| C14 | C15 | H39 | 119.9° | 117.5° |
| C14 | C15 | H38 | 119.9° | 117.5° |
| C15 | C14 | H36 | 119.9° | 117.5° |
| C15 | C14 | H37 | 119.9° | 117.5° |
| C29 | C16 | N18 | 122.3° | 120.5° |
| C16 | C29 | C31 | 118.5° | 119.1° |
| C16 | C29 | H49 | 120.7° | 120.4° |
| C16 | N18 | C28 | 117.6° | 121.7° |
| N18 | C28 | C30 | 123.8° | 120.9° |
| N18 | C28 | H48 | 118.1° | 119.5° |
| C24 | N19 | C27 | 115.4° | 120.9° |
| N19 | C24 | N20 | 127.4° | 121.9° |
| N19 | C24 | H42 | 116.3° | 119.0° |
| N19 | C27 | C22 | 123.4° | 119.0° |
| N19 | C27 | H47 | 118.3° | 120.5° |
| C26 | N20 | C24 | 115.7° | 120.9° |
| N20 | C26 | C22 | 123.3° | 118.9° |
| N20 | C26 | H46 | 118.4° | 120.5° |
| N20 | C24 | H42 | 116.3° | 119.1° |
| C23 | C21 | H40 | 119.8° | 120.8° |
| C21 | C23 | H41 | 120.5° | 120.2° |
| C27 | C22 | C26 | 114.9° | 118.3° |
| C22 | C27 | H47 | 118.3° | 120.5° |
| C22 | C26 | H46 | 118.3° | 120.5° |
| C28 | C30 | C31 | 118.0° | 119.4° |
| C30 | C28 | H48 | 118.1° | 119.6° |
| C28 | C30 | H50 | 121.0° | 120.3° |
| C29 | C31 | C30 | 119.9° | 118.5° |
| C31 | C29 | H49 | 120.7° | 120.5° |
| C29 | C31 | H51 | 120.1° | 120.7° |
| C31 | C30 | H50 | 121.0° | 120.4° |
| C30 | C31 | H51 | 120.1° | 120.7° |
| H39 | C15 | H38 | 109.5° | 115.5° |
| H44 | C25 | H45 | 109.4° | 109.5° |
| H44 | C25 | H43 | 109.5° | 109.5° |
| H45 | C25 | H43 | 109.5° | 109.5° |
| H36 | C14 | H37 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C1 | N6 | C4 | 180.0° | 179.7° |
| C1 | N9 | C8 | C2 | 178.5° | 180.0° |
| N9 | C1 | N6 | N3 | 179.7° | 179.9° |
| N9 | C1 | C4 | C5 | 179.2° | 180.0° |
| N9 | C1 | N6 | C25 | 0.2° | 0.0° |
| C1 | N9 | C8 | H33 | 180.0° | 180.0° |
| C1 | N9 | C8 | O17 | 0.5° | 0.0° |
| N9 | C1 | C4 | H32 | 0.8° | 0.1° |
| C1 | N6 | N3 | C25 | 179.6° | 179.9° |
| C1 | N6 | N3 | C5 | 1.2° | 0.4° |
| N6 | C1 | C4 | C5 | 0.8° | 0.2° |
| N6 | C1 | N9 | C8 | 146.0° | 180.0° |
| C1 | N6 | C25 | H44 | 179.5° | 90.0° |
| C1 | N6 | C25 | H45 | 59.6° | 150.0° |
| C1 | N6 | C25 | H43 | 60.4° | 30.0° |
| N6 | C1 | C4 | H32 | 179.2° | 179.8° |
| N6 | C1 | N9 | H33 | 34.0° | 0.0° |
| C4 | C1 | N6 | N3 | 0.2° | 0.4° |
| C1 | C4 | C5 | N3 | 1.7° | 0.0° |
| C1 | C4 | C5 | H32 | 180.0° | 180.0° |
| C1 | C4 | C5 | C16 | 174.7° | 179.8° |
| C4 | C1 | N6 | C25 | 179.8° | 179.7° |
| C4 | C1 | N9 | C8 | 34.0° | 0.3° |
| C4 | C1 | N9 | H33 | 146.0° | 179.7° |
| C10 | C2 | C8 | N7 | 179.1° | 180.0° |
| C10 | C2 | N7 | C11 | 1.2° | 0.6° |
| C10 | C2 | C8 | N9 | 170.7° | 176.2° |
| C10 | C2 | C8 | O17 | 11.3° | 3.8° |
| C2 | C10 | C21 | N13 | 178.7° | 179.8° |
| C2 | C10 | N13 | C22 | 161.6° | 78.9° |
| C2 | C10 | C21 | C23 | 0.9° | 0.3° |
| C2 | C10 | C21 | H40 | 179.0° | 179.8° |
| C2 | C10 | N13 | H35 | 18.4° | 101.1° |
| C8 | C2 | N7 | C11 | 177.9° | 179.5° |
| C2 | C8 | N9 | O17 | 178.0° | 180.0° |
| C8 | C2 | C10 | C21 | 178.8° | 180.0° |
| C8 | C2 | C10 | N13 | 0.2° | 0.2° |
| C2 | C8 | N9 | H33 | 1.5° | 0.0° |
| N7 | C2 | C8 | N9 | 10.2° | 3.7° |
| N7 | C2 | C8 | O17 | 167.8° | 176.2° |
| N7 | C2 | C10 | C21 | 0.2° | 0.0° |
| N7 | C2 | C10 | N13 | 178.9° | 179.7° |
| C2 | N7 | C11 | C12 | 179.8° | 179.7° |
| C2 | N7 | C11 | C23 | 1.1° | 0.8° |
| N6 | N3 | C5 | C4 | 1.8° | 0.2° |
| N6 | N3 | C5 | C16 | 175.4° | 180.0° |
| N3 | N6 | C25 | H44 | 0.0° | 89.8° |
| N3 | N6 | C25 | H45 | 120.0° | 30.2° |
| N3 | N6 | C25 | H43 | 120.0° | 150.1° |
| N3 | C5 | C4 | C16 | 173.0° | 179.7° |
| C5 | N3 | N6 | C25 | 179.1° | 179.7° |
| N3 | C5 | C16 | C29 | 6.5° | 0.0° |
| N3 | C5 | C16 | N18 | 179.9° | 179.7° |
| N3 | C5 | C4 | H32 | 178.3° | 179.9° |
| C4 | C5 | C16 | C29 | 165.9° | 179.7° |
| C4 | C5 | C16 | N18 | 7.7° | 0.6° |
| C5 | C16 | C29 | N18 | 173.2° | 179.7° |
| C5 | C16 | N18 | C28 | 176.0° | 179.7° |
| C5 | C16 | C29 | C31 | 176.2° | 179.7° |
| C16 | C5 | C4 | H32 | 5.3° | 0.2° |
| C5 | C16 | C29 | H49 | 3.7° | 0.3° |
| N6 | C25 | H44 | H45 | 120.0° | 120.0° |
| N6 | C25 | H44 | H43 | 120.0° | 120.0° |
| N6 | C25 | H45 | H43 | 120.0° | 120.0° |
| N7 | C11 | C12 | C23 | 178.8° | 179.6° |
| N7 | C11 | C12 | C14 | 6.2° | 95.5° |
| N7 | C11 | C12 | C15 | 63.7° | 164.1° |
| N7 | C11 | C23 | C21 | 0.1° | 0.5° |
| N7 | C11 | C23 | H41 | 179.9° | 179.4° |
| N7 | C11 | C12 | H34 | 150.1° | 50.2° |
| O17 | C8 | N9 | H33 | 179.5° | 180.0° |
| C10 | C21 | C23 | C11 | 1.1° | 0.1° |
| C21 | C10 | N13 | C22 | 17.0° | 100.9° |
| C10 | C21 | C23 | H40 | 180.0° | 179.9° |
| C10 | C21 | C23 | H41 | 178.9° | 179.9° |
| C21 | C10 | N13 | H35 | 163.0° | 79.1° |
| C10 | N13 | C22 | H35 | 180.0° | 180.0° |
| N13 | C10 | C21 | C23 | 177.7° | 180.0° |
| C10 | N13 | C22 | C27 | 165.0° | 174.0° |
| C10 | N13 | C22 | C26 | 13.7° | 6.2° |
| N13 | C10 | C21 | H40 | 2.3° | 0.0° |
| C11 | C12 | C14 | C15 | 110.9° | 107.5° |
| C11 | C12 | C14 | H34 | 143.9° | 145.1° |
| C11 | C12 | C15 | H34 | 146.2° | 144.9° |
| C12 | C11 | C23 | C21 | 178.6° | 180.0° |
| C11 | C12 | C15 | H39 | 1.0° | 0.0° |
| C11 | C12 | C15 | H38 | 141.8° | 145.0° |
| C12 | C11 | C23 | H41 | 1.4° | 0.2° |
| C11 | C12 | C14 | H36 | 139.5° | 0.0° |
| C11 | C12 | C14 | H37 | 1.2° | 145.1° |
| C23 | C11 | C12 | C14 | 172.6° | 84.9° |
| C23 | C11 | C12 | C15 | 117.5° | 16.3° |
| C11 | C23 | C21 | H41 | 180.0° | 179.8° |
| C11 | C23 | C21 | H40 | 178.9° | 180.0° |
| C23 | C11 | C12 | H34 | 28.7° | 129.3° |
| C14 | C12 | C15 | H34 | 105.2° | 107.5° |
| C12 | C14 | C15 | H36 | 109.6° | 107.5° |
| C12 | C14 | C15 | H37 | 109.6° | 107.5° |
| C14 | C12 | C15 | H39 | 109.6° | 107.5° |
| C14 | C12 | C15 | H38 | 109.6° | 107.5° |
| C12 | C14 | H36 | H37 | 144.4° | 145.7° |
| C12 | C15 | H39 | H38 | 144.4° | 145.7° |
| N13 | C22 | C27 | N19 | 178.3° | 179.7° |
| N13 | C22 | C26 | N20 | 178.6° | 179.8° |
| N13 | C22 | C27 | C26 | 178.7° | 179.8° |
| N13 | C22 | C26 | H46 | 1.4° | 0.3° |
| N13 | C22 | C27 | H47 | 1.7° | 0.2° |
| C14 | C15 | H39 | H38 | 144.4° | 145.6° |
| C15 | C14 | H36 | H37 | 144.5° | 145.7° |
| C29 | C16 | N18 | C28 | 2.5° | 0.0° |
| C16 | C29 | C31 | H49 | 180.0° | 180.0° |
| C16 | C29 | C31 | C30 | 1.8° | 0.0° |
| C16 | C29 | C31 | H51 | 178.2° | 180.0° |
| C16 | N18 | C28 | C30 | 0.7° | 0.0° |
| N18 | C16 | C29 | C31 | 3.1° | 0.1° |
| C16 | N18 | C28 | H48 | 179.3° | 180.0° |
| N18 | C16 | C29 | H49 | 176.9° | 180.0° |
| N18 | C28 | C30 | H48 | 180.0° | 180.0° |
| N18 | C28 | C30 | C31 | 0.5° | 0.0° |
| N18 | C28 | C30 | H50 | 179.5° | 180.0° |
| N19 | C24 | N20 | C26 | 0.0° | 0.0° |
| N19 | C24 | N20 | H42 | 180.0° | 180.0° |
| C24 | N19 | C27 | C22 | 0.6° | 0.0° |
| C24 | N19 | C27 | H47 | 179.5° | 179.9° |
| C27 | N19 | C24 | N20 | 0.3° | 0.0° |
| N19 | C27 | C22 | H47 | 180.0° | 179.9° |
| N19 | C27 | C22 | C26 | 0.5° | 0.0° |
| C27 | N19 | C24 | H42 | 179.7° | 180.0° |
| N20 | C26 | C22 | C27 | 0.1° | 0.0° |
| N20 | C26 | C22 | H46 | 180.0° | 180.0° |
| C26 | N20 | C24 | H42 | 180.0° | 180.0° |
| C24 | N20 | C26 | C22 | 0.1° | 0.0° |
| C24 | N20 | C26 | H46 | 179.9° | 180.0° |
| C27 | C22 | C26 | H46 | 179.9° | 180.0° |
| C27 | C22 | N13 | H35 | 15.0° | 5.9° |
| C26 | C22 | C27 | H47 | 179.5° | 179.9° |
| C26 | C22 | N13 | H35 | 166.4° | 173.8° |
| C28 | C30 | C31 | C29 | 0.1° | 0.0° |
| C28 | C30 | C31 | H50 | 180.0° | 180.0° |
| C28 | C30 | C31 | H51 | 179.9° | 180.0° |
| C29 | C31 | C30 | H51 | 180.0° | 180.0° |
| C29 | C31 | C30 | H50 | 179.9° | 180.0° |
| C31 | C30 | C28 | H48 | 179.5° | 180.0° |
| C30 | C31 | C29 | H49 | 178.2° | 180.0° |
| H39 | C15 | C12 | H34 | 145.1° | 145.0° |
| H39 | C15 | C14 | H36 | 140.8° | 0.1° |
| H39 | C15 | C14 | H37 | 0.0° | 145.0° |
| H38 | C15 | C12 | H34 | 4.4° | 0.1° |
| H38 | C15 | C14 | H36 | 0.0° | 145.0° |
| H38 | C15 | C14 | H37 | 140.7° | 0.0° |
| H40 | C21 | C23 | H41 | 1.1° | 0.2° |
| H44 | C25 | H45 | H43 | 120.0° | 120.1° |
| H48 | C28 | C30 | H50 | 0.5° | 0.0° |
| H34 | C12 | C14 | H36 | 4.4° | 145.0° |
| H34 | C12 | C14 | H37 | 145.1° | 0.0° |
| H49 | C29 | C31 | H51 | 1.8° | 0.0° |
| H50 | C30 | C31 | H51 | 0.1° | 0.1° |
