1Q5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | sing | 1.51Å | 1.50Å | |
| C18 | C13 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| N12 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | O10 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.47Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | O10 | sing | 1.36Å | 1.35Å | |
| C11 | C16 | doub | 1.39Å | 1.47Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.44Å | |
| C20 | C23 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.39Å | 1.46Å | Aromatic |
| C15 | N19 | sing | 1.39Å | 1.34Å | |
| C2 | C9 | sing | 1.51Å | 1.49Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| N19 | H30 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C6 | C5 | 121.1° | 120.1° |
| C8 | C6 | C1 | 119.9° | 120.0° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H13 | 109.5° | 109.4° |
| C6 | C8 | H14 | 109.4° | 109.5° |
| C18 | C13 | N12 | 119.0° | 119.6° |
| C18 | C13 | C14 | 118.3° | 119.5° |
| C13 | C18 | H1 | 109.5° | 109.4° |
| C13 | C18 | H2 | 109.5° | 109.5° |
| C13 | C18 | H3 | 109.5° | 109.4° |
| C6 | C5 | C4 | 120.8° | 120.1° |
| C5 | C6 | C1 | 119.0° | 119.9° |
| C6 | C5 | H18 | 119.6° | 120.0° |
| C5 | C4 | C7 | 120.1° | 120.0° |
| C5 | C4 | C3 | 122.2° | 120.1° |
| C4 | C5 | H18 | 119.6° | 120.0° |
| C7 | C4 | C3 | 117.7° | 119.9° |
| C4 | C7 | H9 | 109.5° | 109.4° |
| C4 | C7 | H10 | 109.4° | 109.5° |
| C4 | C7 | H11 | 109.5° | 109.4° |
| C6 | C1 | O10 | 122.4° | 120.0° |
| C6 | C1 | C2 | 117.7° | 119.9° |
| C4 | C3 | C2 | 120.6° | 120.1° |
| C4 | C3 | H19 | 119.7° | 120.0° |
| N12 | C13 | C14 | 122.7° | 120.9° |
| C13 | N12 | C11 | 121.4° | 121.9° |
| C13 | C14 | C15 | 120.9° | 119.2° |
| C13 | C14 | H8 | 119.5° | 120.4° |
| C22 | C21 | C20 | 110.6° | 109.5° |
| C22 | C21 | H25 | 109.2° | 109.4° |
| C22 | C21 | H26 | 109.2° | 109.5° |
| C21 | C22 | H27 | 109.5° | 109.5° |
| C21 | C22 | H28 | 109.5° | 109.5° |
| C21 | C22 | H29 | 109.5° | 109.5° |
| N12 | C11 | O10 | 120.9° | 119.7° |
| N12 | C11 | C16 | 120.0° | 120.7° |
| C14 | C15 | C16 | 117.6° | 118.3° |
| C14 | C15 | N19 | 121.6° | 120.8° |
| C15 | C14 | H8 | 119.6° | 120.4° |
| O10 | C1 | C2 | 119.9° | 120.1° |
| C1 | O10 | C11 | 122.4° | 118.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C1 | C2 | C9 | 119.4° | 120.0° |
| C21 | C20 | N19 | 111.3° | 109.5° |
| C21 | C20 | C23 | 109.1° | 109.5° |
| C21 | C20 | H4 | 108.8° | 109.5° |
| C20 | C21 | H25 | 109.2° | 109.5° |
| C20 | C21 | H26 | 109.2° | 109.5° |
| C3 | C2 | C9 | 120.8° | 120.1° |
| C2 | C3 | H19 | 119.7° | 119.9° |
| O10 | C11 | C16 | 119.0° | 119.6° |
| C11 | C16 | C15 | 117.4° | 119.0° |
| C11 | C16 | C17 | 121.7° | 120.5° |
| N19 | C20 | C23 | 108.9° | 109.5° |
| C20 | N19 | C15 | 119.6° | 120.0° |
| N19 | C20 | H4 | 109.8° | 109.5° |
| C20 | N19 | H30 | 106.9° | 120.0° |
| C20 | C23 | C24 | 110.8° | 109.5° |
| C23 | C20 | H4 | 108.9° | 109.4° |
| C20 | C23 | H23 | 109.1° | 109.5° |
| C20 | C23 | H24 | 109.1° | 109.5° |
| C16 | C15 | N19 | 120.8° | 120.8° |
| C15 | C16 | C17 | 120.9° | 120.5° |
| C15 | N19 | H30 | 106.9° | 120.1° |
| C2 | C9 | H15 | 109.5° | 109.5° |
| C2 | C9 | H16 | 109.5° | 109.4° |
| C2 | C9 | H17 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.4° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C23 | C24 | H20 | 109.5° | 109.5° |
| C23 | C24 | H21 | 109.4° | 109.4° |
| C23 | C24 | H22 | 109.4° | 109.5° |
| C24 | C23 | H23 | 109.2° | 109.4° |
| C24 | C23 | H24 | 109.2° | 109.5° |
| H1 | C18 | H2 | 109.4° | 109.5° |
| H1 | C18 | H3 | 109.5° | 109.4° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.5° |
| H20 | C24 | H22 | 109.5° | 109.5° |
| H21 | C24 | H22 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H25 | C21 | H26 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H29 | 109.5° | 109.5° |
| H28 | C22 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C6 | C5 | C1 | 179.8° | 180.0° |
| C8 | C6 | C5 | C4 | 179.9° | 180.0° |
| C8 | C6 | C1 | O10 | 0.8° | 0.0° |
| C8 | C6 | C1 | C2 | 179.8° | 179.7° |
| C6 | C8 | H12 | H13 | 120.0° | 119.9° |
| C6 | C8 | H12 | H14 | 120.0° | 120.0° |
| C6 | C8 | H13 | H14 | 119.9° | 120.0° |
| C8 | C6 | C5 | H18 | 0.1° | 0.0° |
| C18 | C13 | N12 | C14 | 180.0° | 180.0° |
| C18 | C13 | N12 | C11 | 179.9° | 179.7° |
| C18 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C18 | H1 | H2 | 120.0° | 120.1° |
| C13 | C18 | H1 | H3 | 120.0° | 119.9° |
| C13 | C18 | H2 | H3 | 120.0° | 120.0° |
| C18 | C13 | C14 | H8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H18 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | C1 | O10 | 179.4° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.3° |
| C5 | C6 | C8 | H12 | 90.1° | 90.0° |
| C5 | C6 | C8 | H13 | 149.9° | 29.9° |
| C5 | C6 | C8 | H14 | 29.9° | 150.0° |
| C5 | C4 | C7 | C3 | 179.9° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C7 | H9 | 90.0° | 90.0° |
| C5 | C4 | C7 | H10 | 150.0° | 150.0° |
| C5 | C4 | C7 | H11 | 30.0° | 29.9° |
| C5 | C4 | C3 | H19 | 179.9° | 180.0° |
| C7 | C4 | C3 | C2 | 180.0° | 179.7° |
| C4 | C7 | H9 | H10 | 120.0° | 120.0° |
| C4 | C7 | H9 | H11 | 120.0° | 119.9° |
| C4 | C7 | H10 | H11 | 120.0° | 120.0° |
| C7 | C4 | C5 | H18 | 0.1° | 0.0° |
| C7 | C4 | C3 | H19 | 0.0° | 0.0° |
| C6 | C1 | O10 | C2 | 179.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.6° |
| C6 | C1 | O10 | C11 | 77.5° | 89.8° |
| C6 | C1 | C2 | C9 | 179.7° | 179.8° |
| C1 | C6 | C8 | H12 | 90.1° | 90.0° |
| C1 | C6 | C8 | H13 | 29.9° | 150.0° |
| C1 | C6 | C8 | H14 | 149.9° | 30.0° |
| C1 | C6 | C5 | H18 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.6° |
| C4 | C3 | C2 | H19 | 180.0° | 179.7° |
| C4 | C3 | C2 | C9 | 180.0° | 179.8° |
| C3 | C4 | C7 | H9 | 90.0° | 90.1° |
| C3 | C4 | C7 | H10 | 30.0° | 30.0° |
| C3 | C4 | C7 | H11 | 150.0° | 150.0° |
| C3 | C4 | C5 | H18 | 179.8° | 180.0° |
| N12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | N12 | C11 | O10 | 179.9° | 179.7° |
| C13 | N12 | C11 | C16 | 0.1° | 0.5° |
| N12 | C13 | C18 | H1 | 0.0° | 90.0° |
| N12 | C13 | C18 | H2 | 120.0° | 150.0° |
| N12 | C13 | C18 | H3 | 120.0° | 30.0° |
| N12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C14 | C13 | N12 | C11 | 0.0° | 0.3° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | N19 | 179.9° | 180.0° |
| C14 | C13 | C18 | H1 | 180.0° | 90.1° |
| C14 | C13 | C18 | H2 | 60.0° | 30.0° |
| C14 | C13 | C18 | H3 | 60.0° | 150.0° |
| C22 | C21 | C20 | H25 | 120.2° | 120.0° |
| C22 | C21 | C20 | H26 | 120.2° | 120.0° |
| C22 | C21 | C20 | N19 | 43.8° | 65.0° |
| C22 | C21 | C20 | C23 | 164.0° | 175.0° |
| C22 | C21 | C20 | H4 | 77.3° | 55.0° |
| C22 | C21 | H25 | H26 | 119.5° | 120.0° |
| C21 | C22 | H27 | H28 | 120.0° | 120.1° |
| C21 | C22 | H27 | H29 | 120.0° | 120.0° |
| C21 | C22 | H28 | H29 | 120.0° | 120.0° |
| N12 | C11 | O10 | C1 | 0.8° | 0.3° |
| N12 | C11 | O10 | C16 | 179.8° | 179.7° |
| N12 | C11 | C16 | C15 | 0.2° | 0.5° |
| N12 | C11 | C16 | C17 | 179.9° | 179.7° |
| C14 | C15 | C16 | C11 | 0.2° | 0.2° |
| C14 | C15 | N19 | C20 | 21.9° | 0.0° |
| C14 | C15 | C16 | N19 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C14 | C15 | N19 | H30 | 99.5° | 179.9° |
| O10 | C1 | C2 | C3 | 179.5° | 179.7° |
| C1 | O10 | C11 | C16 | 179.4° | 180.0° |
| O10 | C1 | C2 | C9 | 0.6° | 0.1° |
| C1 | C2 | C3 | C9 | 179.8° | 179.7° |
| C2 | C1 | O10 | C11 | 103.4° | 90.0° |
| C1 | C2 | C9 | H15 | 90.1° | 90.0° |
| C1 | C2 | C9 | H16 | 149.9° | 150.0° |
| C1 | C2 | C9 | H17 | 29.9° | 30.0° |
| C1 | C2 | C3 | H19 | 179.8° | 179.7° |
| C21 | C20 | N19 | C23 | 120.3° | 120.0° |
| C21 | C20 | N19 | H4 | 120.5° | 120.0° |
| C21 | C20 | C23 | H4 | 118.6° | 120.0° |
| C21 | C20 | N19 | C15 | 101.0° | 85.0° |
| C21 | C20 | C23 | C24 | 164.5° | 175.0° |
| C21 | C20 | C23 | H23 | 75.4° | 65.0° |
| C21 | C20 | C23 | H24 | 44.2° | 55.0° |
| C20 | C21 | H25 | H26 | 119.5° | 120.0° |
| C20 | C21 | C22 | H27 | 180.0° | 180.0° |
| C20 | C21 | C22 | H28 | 60.0° | 59.9° |
| C20 | C21 | C22 | H29 | 60.0° | 60.0° |
| C21 | C20 | N19 | H30 | 137.5° | 95.0° |
| C3 | C2 | C9 | H15 | 90.1° | 89.6° |
| C3 | C2 | C9 | H16 | 29.9° | 30.3° |
| C3 | C2 | C9 | H17 | 149.9° | 150.3° |
| O10 | C11 | C16 | C15 | 180.0° | 179.8° |
| O10 | C11 | C16 | C17 | 0.2° | 0.0° |
| C11 | C16 | C15 | C17 | 179.8° | 179.7° |
| C11 | C16 | C15 | N19 | 180.0° | 179.8° |
| C11 | C16 | C17 | H5 | 89.9° | 90.2° |
| C11 | C16 | C17 | H6 | 150.1° | 29.7° |
| C11 | C16 | C17 | H7 | 30.1° | 149.7° |
| N19 | C20 | C23 | H4 | 119.7° | 120.0° |
| C20 | N19 | C15 | C16 | 157.8° | 180.0° |
| C20 | N19 | C15 | H30 | 121.5° | 180.0° |
| N19 | C20 | C23 | C24 | 42.8° | 65.0° |
| N19 | C20 | C23 | H23 | 163.0° | 55.0° |
| N19 | C20 | C23 | H24 | 77.4° | 175.0° |
| N19 | C20 | C21 | H25 | 164.0° | 175.0° |
| N19 | C20 | C21 | H26 | 76.3° | 55.0° |
| C23 | C20 | N19 | C15 | 138.7° | 155.0° |
| C20 | C23 | C24 | H23 | 120.2° | 120.0° |
| C20 | C23 | C24 | H24 | 120.2° | 120.0° |
| C20 | C23 | C24 | H20 | 180.0° | 180.0° |
| C20 | C23 | C24 | H21 | 60.0° | 60.0° |
| C20 | C23 | C24 | H22 | 60.0° | 60.0° |
| C20 | C23 | H23 | H24 | 119.4° | 120.0° |
| C23 | C20 | C21 | H25 | 75.8° | 55.0° |
| C23 | C20 | C21 | H26 | 43.9° | 65.0° |
| C23 | C20 | N19 | H30 | 17.2° | 25.0° |
| C15 | C16 | C17 | H5 | 89.9° | 90.0° |
| C15 | C16 | C17 | H6 | 30.1° | 150.0° |
| C15 | C16 | C17 | H7 | 150.1° | 30.1° |
| C16 | C15 | C14 | H8 | 179.9° | 180.0° |
| C16 | C15 | N19 | H30 | 80.7° | 0.0° |
| N19 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | N19 | C20 | H4 | 19.6° | 35.0° |
| N19 | C15 | C14 | H8 | 0.2° | 0.0° |
| C2 | C9 | H15 | H16 | 120.0° | 119.9° |
| C2 | C9 | H15 | H17 | 120.0° | 120.0° |
| C2 | C9 | H16 | H17 | 120.0° | 120.0° |
| C9 | C2 | C3 | H19 | 0.1° | 0.0° |
| C16 | C17 | H5 | H6 | 120.0° | 120.0° |
| C16 | C17 | H5 | H7 | 120.0° | 120.1° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C24 | C23 | C20 | H4 | 76.9° | 55.0° |
| C23 | C24 | H20 | H21 | 120.0° | 120.0° |
| C23 | C24 | H20 | H22 | 120.0° | 120.0° |
| C23 | C24 | H21 | H22 | 120.0° | 120.0° |
| C24 | C23 | H23 | H24 | 119.4° | 120.0° |
| H1 | C18 | H2 | H3 | 120.0° | 120.0° |
| H4 | C20 | C23 | H23 | 43.3° | 175.0° |
| H4 | C20 | C23 | H24 | 162.9° | 65.0° |
| H4 | C20 | C21 | H25 | 42.9° | 64.9° |
| H4 | C20 | C21 | H26 | 162.5° | 175.1° |
| H4 | C20 | N19 | H30 | 101.9° | 144.9° |
| H5 | C17 | H6 | H7 | 120.0° | 120.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.1° |
| H15 | C9 | H16 | H17 | 120.0° | 120.0° |
| H20 | C24 | H21 | H22 | 120.0° | 120.0° |
| H20 | C24 | C23 | H23 | 59.8° | 60.0° |
| H20 | C24 | C23 | H24 | 59.8° | 60.0° |
| H21 | C24 | C23 | H23 | 179.8° | NaN° |
| H21 | C24 | C23 | H24 | 60.2° | 60.0° |
| H22 | C24 | C23 | H23 | 60.2° | 60.0° |
| H22 | C24 | C23 | H24 | 179.8° | 180.0° |
| H25 | C21 | C22 | H27 | 59.9° | 60.0° |
| H25 | C21 | C22 | H28 | 60.2° | 180.0° |
| H25 | C21 | C22 | H29 | 179.9° | 60.0° |
| H26 | C21 | C22 | H27 | 59.8° | 60.0° |
| H26 | C21 | C22 | H28 | 179.9° | 60.1° |
| H26 | C21 | C22 | H29 | 60.2° | 180.0° |
| H27 | C22 | H28 | H29 | 120.0° | 119.9° |
