IQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.43Å | |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C12 | sing | 1.48Å | 1.42Å | |
| C12 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.42Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | 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 | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C22 | C23 | 109.5° | 109.5° |
| C25 | C22 | C24 | 107.9° | 109.5° |
| C25 | C22 | C2 | 109.6° | 109.4° |
| C22 | C25 | H251 | 109.5° | 109.5° |
| C22 | C25 | H252 | 109.5° | 109.5° |
| C22 | C25 | H253 | 109.5° | 109.4° |
| C23 | C22 | C24 | 109.2° | 109.5° |
| C23 | C22 | C2 | 109.7° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.5° |
| C22 | C23 | H232 | 109.5° | 109.5° |
| C22 | C23 | H233 | 109.5° | 109.5° |
| C24 | C22 | C2 | 111.0° | 109.5° |
| C22 | C24 | H241 | 109.5° | 109.5° |
| C22 | C24 | H242 | 109.4° | 109.4° |
| C22 | C24 | H243 | 109.5° | 109.5° |
| C22 | C2 | N3 | 126.3° | 125.2° |
| C22 | C2 | N1 | 126.5° | 125.2° |
| N3 | C2 | N1 | 107.2° | 109.6° |
| C2 | N3 | C4 | 110.9° | 109.5° |
| C2 | N1 | C5 | 110.2° | 107.4° |
| C2 | N1 | H1 | 124.9° | 126.4° |
| N3 | C4 | C5 | 105.2° | 107.4° |
| N3 | C4 | C12 | 124.2° | 126.3° |
| N1 | C5 | C6 | 123.1° | 126.9° |
| N1 | C5 | C4 | 106.5° | 106.1° |
| C5 | N1 | H1 | 124.9° | 126.3° |
| C6 | C5 | C4 | 129.9° | 127.0° |
| C5 | C6 | C7 | 118.6° | 120.9° |
| C5 | C6 | C11 | 122.4° | 121.0° |
| C5 | C4 | C12 | 130.2° | 126.3° |
| C7 | C6 | C11 | 119.1° | 118.2° |
| C6 | C7 | C8 | 119.1° | 118.9° |
| C6 | C7 | H7 | 120.4° | 120.5° |
| C6 | C11 | C10 | 119.8° | 119.0° |
| C6 | C11 | H11 | 120.1° | 120.5° |
| C7 | C8 | N9 | 120.2° | 120.9° |
| C8 | C7 | H7 | 120.5° | 120.5° |
| C7 | C8 | H8 | 119.9° | 119.5° |
| C8 | N9 | C10 | 122.5° | 122.1° |
| N9 | C8 | H8 | 119.9° | 119.6° |
| N9 | C10 | C11 | 119.3° | 120.9° |
| N9 | C10 | H10 | 120.4° | 119.6° |
| C10 | C11 | H11 | 120.1° | 120.5° |
| C11 | C10 | H10 | 120.4° | 119.5° |
| C4 | C12 | C13 | 120.6° | 120.2° |
| C4 | C12 | C21 | 122.4° | 120.3° |
| C13 | C12 | C21 | 117.0° | 119.5° |
| C12 | C13 | N14 | 121.7° | 121.5° |
| C12 | C13 | H13 | 119.1° | 119.2° |
| C12 | C21 | C20 | 120.6° | 118.0° |
| C12 | C21 | H21 | 119.7° | 121.0° |
| C13 | N14 | C15 | 121.5° | 121.7° |
| N14 | C13 | H13 | 119.2° | 119.2° |
| N14 | C15 | C16 | 120.2° | 120.8° |
| N14 | C15 | C20 | 119.9° | 120.2° |
| C16 | C15 | C20 | 119.9° | 119.0° |
| C15 | C16 | C17 | 119.6° | 119.8° |
| C15 | C16 | H16 | 120.2° | 120.1° |
| C15 | C20 | C21 | 119.2° | 119.1° |
| C15 | C20 | C19 | 120.4° | 119.7° |
| C16 | C17 | C18 | 120.5° | 121.1° |
| C17 | C16 | H16 | 120.2° | 120.1° |
| C16 | C17 | H17 | 119.7° | 119.4° |
| C21 | C20 | C19 | 120.4° | 121.2° |
| C20 | C21 | H21 | 119.7° | 121.0° |
| C20 | C19 | C18 | 119.7° | 119.6° |
| C20 | C19 | H19 | 120.1° | 120.2° |
| C19 | C18 | C17 | 119.8° | 120.9° |
| C18 | C19 | H19 | 120.1° | 120.2° |
| C19 | C18 | H18 | 120.1° | 119.6° |
| C18 | C17 | H17 | 119.7° | 119.5° |
| C17 | C18 | H18 | 120.1° | 119.6° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.4° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C22 | C23 | C24 | 117.9° | 120.0° |
| C25 | C22 | C23 | C2 | 120.3° | 120.0° |
| C25 | C22 | C24 | C2 | 120.1° | 120.0° |
| C25 | C22 | C2 | N3 | 75.7° | 105.0° |
| C25 | C22 | C2 | N1 | 104.0° | 74.7° |
| C22 | C25 | H251 | H252 | 120.0° | 120.0° |
| C22 | C25 | H251 | H253 | 120.0° | 120.0° |
| C22 | C25 | H252 | H253 | 120.0° | 120.0° |
| C25 | C22 | C23 | H231 | 180.0° | 60.0° |
| C25 | C22 | C23 | H232 | 60.0° | 180.0° |
| C25 | C22 | C23 | H233 | 60.0° | 60.0° |
| C25 | C22 | C24 | H241 | 180.0° | 60.0° |
| C25 | C22 | C24 | H242 | 60.0° | 180.0° |
| C25 | C22 | C24 | H243 | 60.0° | 60.0° |
| C23 | C22 | C24 | C2 | 121.0° | 120.0° |
| C23 | C22 | C2 | N3 | 44.5° | 135.0° |
| C23 | C22 | C2 | N1 | 135.8° | 45.3° |
| C23 | C22 | C25 | H251 | 180.0° | 60.0° |
| C23 | C22 | C25 | H252 | 60.0° | 180.0° |
| C23 | C22 | C25 | H253 | 60.0° | 60.0° |
| C22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H233 | 120.0° | 120.0° |
| C22 | C23 | H232 | H233 | 120.0° | 120.0° |
| C23 | C22 | C24 | H241 | 61.1° | 180.0° |
| C23 | C22 | C24 | H242 | 178.9° | 60.0° |
| C23 | C22 | C24 | H243 | 59.0° | 60.0° |
| C24 | C22 | C2 | N3 | 165.2° | 15.0° |
| C24 | C22 | C2 | N1 | 15.1° | 165.3° |
| C24 | C22 | C25 | H251 | 61.3° | 180.0° |
| C24 | C22 | C25 | H252 | 178.7° | 60.0° |
| C24 | C22 | C25 | H253 | 58.7° | 60.0° |
| C24 | C22 | C23 | H231 | 62.1° | 60.0° |
| C24 | C22 | C23 | H232 | 57.9° | 60.0° |
| C24 | C22 | C23 | H233 | 177.9° | 180.0° |
| C22 | C24 | H241 | H242 | 120.0° | 120.0° |
| C22 | C24 | H241 | H243 | 120.0° | 120.0° |
| C22 | C24 | H242 | H243 | 120.0° | 120.0° |
| C22 | C2 | N3 | N1 | 179.7° | 179.7° |
| C22 | C2 | N3 | C4 | 179.9° | 180.0° |
| C22 | C2 | N1 | C5 | 179.9° | 180.0° |
| C2 | C22 | C25 | H251 | 59.7° | 60.0° |
| C2 | C22 | C25 | H252 | 60.4° | 60.0° |
| C2 | C22 | C25 | H253 | 179.7° | 180.0° |
| C2 | C22 | C23 | H231 | 59.7° | 180.0° |
| C2 | C22 | C23 | H232 | 179.7° | 60.0° |
| C2 | C22 | C23 | H233 | 60.3° | 60.0° |
| C2 | C22 | C24 | H241 | 59.9° | 60.0° |
| C2 | C22 | C24 | H242 | 60.1° | 60.0° |
| C2 | C22 | C24 | H243 | 180.0° | 180.0° |
| C22 | C2 | N1 | H1 | 0.2° | 0.0° |
| N3 | C2 | N1 | C5 | 0.4° | 0.2° |
| C2 | N3 | C4 | C5 | 0.2° | 0.2° |
| C2 | N3 | C4 | C12 | 173.4° | 180.0° |
| N3 | C2 | N1 | H1 | 179.6° | 179.7° |
| N1 | C2 | N3 | C4 | 0.4° | 0.3° |
| C2 | N1 | C5 | H1 | 180.0° | 180.0° |
| C2 | N1 | C5 | C6 | 172.7° | 180.0° |
| C2 | N1 | C5 | C4 | 0.3° | 0.1° |
| N3 | C4 | C5 | N1 | 0.1° | 0.1° |
| N3 | C4 | C5 | C6 | 171.8° | 179.9° |
| N3 | C4 | C5 | C12 | 173.0° | 179.8° |
| N3 | C4 | C12 | C13 | 37.4° | 138.2° |
| N3 | C4 | C12 | C21 | 141.4° | 41.5° |
| N1 | C5 | C6 | C4 | 170.5° | 179.9° |
| N1 | C5 | C6 | C7 | 10.4° | 132.8° |
| N1 | C5 | C6 | C11 | 168.9° | 47.0° |
| N1 | C5 | C4 | C12 | 173.1° | 179.8° |
| C5 | C6 | C7 | C11 | 179.4° | 179.7° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C11 | C10 | 179.8° | 179.7° |
| C6 | C5 | C4 | C12 | 15.2° | 0.1° |
| C6 | C5 | N1 | H1 | 7.3° | 0.1° |
| C5 | C6 | C7 | H7 | 0.3° | 0.1° |
| C5 | C6 | C11 | H11 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 160.0° | 47.2° |
| C4 | C5 | C6 | C11 | 20.6° | 133.1° |
| C5 | C4 | C12 | C13 | 134.4° | 42.1° |
| C5 | C4 | C12 | C21 | 46.8° | 138.3° |
| C4 | C5 | N1 | H1 | 179.7° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | N9 | 0.3° | 0.0° |
| C7 | C6 | C11 | C10 | 0.9° | 0.5° |
| C7 | C6 | C11 | H11 | 179.1° | 179.8° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C11 | C6 | C7 | C8 | 0.3° | 0.3° |
| C6 | C11 | C10 | N9 | 0.9° | 0.6° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C6 | C7 | H7 | 179.7° | 179.8° |
| C6 | C11 | C10 | H10 | 179.2° | 179.8° |
| C7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C7 | C8 | N9 | C10 | 0.4° | 0.1° |
| C8 | N9 | C10 | C11 | 0.3° | 0.3° |
| N9 | C8 | C7 | H7 | 179.7° | 179.9° |
| C8 | N9 | C10 | H10 | 179.8° | 180.0° |
| N9 | C10 | C11 | H10 | 180.0° | 179.7° |
| N9 | C10 | C11 | H11 | 179.1° | 179.7° |
| C10 | N9 | C8 | H8 | 179.7° | 179.9° |
| C4 | C12 | C13 | C21 | 178.9° | 179.7° |
| C4 | C12 | C13 | N14 | 179.5° | 180.0° |
| C4 | C12 | C21 | C20 | 179.9° | 179.8° |
| C4 | C12 | C13 | H13 | 0.5° | 0.0° |
| C4 | C12 | C21 | H21 | 0.2° | 0.1° |
| C12 | C13 | N14 | H13 | 180.0° | 179.9° |
| C12 | C13 | N14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C21 | C20 | 1.0° | 0.5° |
| C13 | C12 | C21 | H21 | 179.0° | 179.7° |
| C21 | C12 | C13 | N14 | 0.6° | 0.3° |
| C12 | C21 | C20 | C15 | 0.8° | 0.5° |
| C12 | C21 | C20 | H21 | 180.0° | 179.7° |
| C12 | C21 | C20 | C19 | 179.6° | 179.8° |
| C21 | C12 | C13 | H13 | 179.4° | 179.7° |
| C13 | N14 | C15 | C16 | 180.0° | 180.0° |
| C13 | N14 | C15 | C20 | 0.2° | 0.0° |
| N14 | C15 | C16 | C20 | 179.8° | 180.0° |
| N14 | C15 | C16 | C17 | 179.7° | 180.0° |
| N14 | C15 | C20 | C21 | 0.2° | 0.2° |
| N14 | C15 | C20 | C19 | 179.8° | 180.0° |
| C15 | N14 | C13 | H13 | 180.0° | 180.0° |
| N14 | C15 | C16 | H16 | 0.2° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | C15 | C20 | C21 | 179.6° | 179.7° |
| C16 | C15 | C20 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C21 | C19 | 179.6° | 179.7° |
| C15 | C20 | C19 | C18 | 0.2° | 0.1° |
| C15 | C20 | C21 | H21 | 179.2° | 179.7° |
| C20 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C20 | C19 | H19 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.2° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C21 | C20 | C19 | C18 | 179.4° | 179.7° |
| C21 | C20 | C19 | H19 | 0.7° | 0.3° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C19 | C20 | C21 | H21 | 0.3° | 0.0° |
| C20 | C19 | C18 | H18 | 179.6° | 180.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.8° |
| C19 | C18 | C17 | H17 | 179.6° | 179.9° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| C17 | C18 | C19 | H19 | 179.6° | 179.9° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.1° |
| H11 | C11 | C10 | H10 | 0.9° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.1° |
| H19 | C19 | C18 | H18 | 0.4° | 0.1° |
