Q5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | N2 | sing | 1.34Å | 1.37Å | |
| C13 | C12 | sing | 1.46Å | 1.43Å | |
| N2 | C14 | sing | 1.38Å | 1.39Å | |
| C12 | C11 | doub | 1.37Å | 1.36Å | |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C15 | sing | 1.47Å | 1.46Å | |
| C11 | C | sing | 1.48Å | 1.51Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C | O | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.35Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.40Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | N2 | 120.1° | 119.5° |
| O1 | C13 | C12 | 123.9° | 119.5° |
| N2 | C13 | C12 | 115.9° | 121.0° |
| C13 | N2 | C14 | 124.5° | 121.3° |
| C13 | N2 | H9 | 117.7° | 119.3° |
| C13 | C12 | C11 | 123.2° | 119.5° |
| C13 | C12 | H8 | 118.4° | 120.3° |
| N2 | C14 | C19 | 120.4° | 120.5° |
| N2 | C14 | C15 | 119.5° | 120.2° |
| C14 | N2 | H9 | 117.7° | 119.3° |
| C12 | C11 | C15 | 119.3° | 118.5° |
| C12 | C11 | C | 118.6° | 120.7° |
| C11 | C12 | H8 | 118.4° | 120.3° |
| C19 | C14 | C15 | 120.1° | 119.3° |
| C14 | C19 | C18 | 119.7° | 119.9° |
| C14 | C19 | H10 | 120.2° | 120.1° |
| C14 | C15 | C11 | 117.6° | 119.5° |
| C14 | C15 | C16 | 119.1° | 119.9° |
| C19 | C18 | C17 | 120.5° | 120.6° |
| C18 | C19 | H10 | 120.1° | 120.0° |
| C19 | C18 | H11 | 119.7° | 119.7° |
| C15 | C11 | C | 122.0° | 120.7° |
| C11 | C15 | C16 | 123.3° | 120.7° |
| C11 | C | O | 118.2° | 120.0° |
| C11 | C | N | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.1° | 119.8° |
| C15 | C16 | H12 | 120.0° | 120.1° |
| O | C | N | 121.8° | 120.0° |
| C | N | C1 | 125.5° | 120.9° |
| C | N | C4 | 119.8° | 120.9° |
| N | C1 | C2 | 110.9° | 108.5° |
| C1 | N | C4 | 114.3° | 118.3° |
| N | C1 | H17 | 109.1° | 109.7° |
| N | C1 | H18 | 109.1° | 109.6° |
| C1 | C2 | N1 | 111.0° | 109.4° |
| C1 | C2 | H15 | 109.1° | 109.5° |
| C1 | C2 | H16 | 109.1° | 109.5° |
| C2 | C1 | H17 | 109.1° | 109.6° |
| C2 | C1 | H18 | 109.1° | 109.6° |
| C18 | C17 | C16 | 120.5° | 120.5° |
| C18 | C17 | H7 | 119.7° | 119.7° |
| C17 | C18 | H11 | 119.7° | 119.7° |
| N | C4 | C3 | 110.6° | 108.5° |
| N | C4 | H1 | 109.2° | 109.6° |
| N | C4 | H2 | 109.2° | 109.8° |
| C16 | C17 | H7 | 119.7° | 119.8° |
| C17 | C16 | H12 | 119.9° | 120.1° |
| C2 | N1 | C5 | 123.0° | 111.0° |
| C2 | N1 | C3 | 114.6° | 111.2° |
| N1 | C2 | H15 | 109.1° | 109.4° |
| N1 | C2 | H16 | 109.1° | 109.5° |
| C4 | C3 | N1 | 110.3° | 109.3° |
| C3 | C4 | H1 | 109.2° | 109.7° |
| C3 | C4 | H2 | 109.2° | 109.6° |
| C4 | C3 | H13 | 109.3° | 109.6° |
| C4 | C3 | H14 | 109.3° | 109.5° |
| C7 | C6 | C5 | 119.9° | 119.9° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C7 | C6 | H3 | 120.1° | 120.1° |
| C6 | C7 | H4 | 119.7° | 119.9° |
| C6 | C5 | N1 | 120.5° | 120.1° |
| C6 | C5 | C10 | 119.1° | 119.8° |
| C5 | C6 | H3 | 120.0° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.2° |
| C8 | C7 | H4 | 119.7° | 120.0° |
| C7 | C8 | H5 | 120.1° | 119.9° |
| C5 | N1 | C3 | 121.7° | 111.0° |
| N1 | C5 | C10 | 120.4° | 120.1° |
| N1 | C3 | H13 | 109.2° | 109.5° |
| N1 | C3 | H14 | 109.3° | 109.5° |
| C5 | C10 | C9 | 120.0° | 120.0° |
| C5 | C10 | H6 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C9 | C8 | H5 | 120.0° | 119.9° |
| C8 | C9 | H19 | 119.8° | 120.0° |
| C9 | C10 | H6 | 120.0° | 120.0° |
| C10 | C9 | H19 | 119.8° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | N2 | C12 | 177.3° | 179.7° |
| O1 | C13 | N2 | C14 | 176.2° | 179.7° |
| O1 | C13 | C12 | C11 | 176.0° | 179.7° |
| O1 | C13 | C12 | H8 | 4.0° | 0.3° |
| O1 | C13 | N2 | H9 | 3.8° | 0.3° |
| C13 | N2 | C14 | H9 | 180.0° | 180.0° |
| N2 | C13 | C12 | C11 | 1.1° | 0.0° |
| C13 | N2 | C14 | C19 | 179.4° | 180.0° |
| C13 | N2 | C14 | C15 | 0.6° | 0.1° |
| N2 | C13 | C12 | H8 | 178.9° | 180.0° |
| C12 | C13 | N2 | C14 | 1.0° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C15 | 0.8° | 0.0° |
| C13 | C12 | C11 | C | 177.7° | 180.0° |
| C12 | C13 | N2 | H9 | 178.9° | 180.0° |
| N2 | C14 | C19 | C15 | 178.7° | 179.9° |
| N2 | C14 | C19 | C18 | 178.0° | 180.0° |
| N2 | C14 | C15 | C11 | 0.2° | 0.1° |
| N2 | C14 | C15 | C16 | 178.1° | 180.0° |
| N2 | C14 | C19 | H10 | 2.0° | 0.0° |
| C12 | C11 | C15 | C14 | 0.3° | 0.1° |
| C12 | C11 | C15 | C | 176.8° | 180.0° |
| C12 | C11 | C15 | C16 | 178.0° | 179.9° |
| C12 | C11 | C | O | 107.8° | 104.7° |
| C12 | C11 | C | N | 69.5° | 75.2° |
| C14 | C19 | C18 | H10 | 180.0° | 180.0° |
| C19 | C14 | C15 | C11 | 179.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.6° | 0.1° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C14 | N2 | H9 | 0.6° | 0.0° |
| C14 | C19 | C18 | H11 | 179.9° | 179.9° |
| C15 | C14 | C19 | C18 | 0.7° | 0.1° |
| C14 | C15 | C11 | C16 | 178.3° | 179.9° |
| C14 | C15 | C11 | C | 177.1° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | N2 | H9 | 179.4° | 179.9° |
| C15 | C14 | C19 | H10 | 179.3° | 180.0° |
| C14 | C15 | C16 | H12 | 179.9° | 179.9° |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C19 | C18 | C17 | H7 | 179.3° | 180.0° |
| C15 | C11 | C | O | 69.0° | 75.4° |
| C15 | C11 | C | N | 113.7° | 104.7° |
| C11 | C15 | C16 | C17 | 178.1° | 180.0° |
| C15 | C11 | C12 | H8 | 179.2° | 180.0° |
| C11 | C15 | C16 | H12 | 1.9° | 0.0° |
| C | C11 | C15 | C16 | 1.2° | 0.1° |
| C11 | C | O | N | 177.3° | 179.9° |
| C11 | C | N | C1 | 7.3° | 5.3° |
| C11 | C | N | C4 | 179.9° | 174.8° |
| C | C11 | C12 | H8 | 2.3° | 0.1° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 179.2° | 180.0° |
| O | C | N | C1 | 169.9° | 174.8° |
| O | C | N | C4 | 2.7° | 5.2° |
| C | N | C1 | C4 | 172.9° | 180.0° |
| C | N | C1 | C2 | 134.2° | 128.9° |
| C | N | C4 | C3 | 132.0° | 128.8° |
| C | N | C4 | H1 | 11.8° | 111.4° |
| C | N | C4 | H2 | 107.8° | 9.1° |
| C | N | C1 | H17 | 105.6° | 9.1° |
| C | N | C1 | H18 | 14.0° | 111.5° |
| N | C1 | C2 | H17 | 120.2° | 119.8° |
| N | C1 | C2 | H18 | 120.2° | 119.7° |
| N | C1 | C2 | N1 | 50.3° | 53.8° |
| C1 | N | C4 | C3 | 54.7° | 51.2° |
| C1 | N | C4 | H1 | 174.9° | 68.5° |
| C1 | N | C4 | H2 | 65.5° | 170.9° |
| N | C1 | C2 | H15 | 170.5° | 173.7° |
| N | C1 | C2 | H16 | 70.0° | 66.2° |
| N | C1 | H17 | H18 | 119.4° | 120.5° |
| C2 | C1 | N | C4 | 52.9° | 51.2° |
| C1 | C2 | N1 | H15 | 120.2° | 120.0° |
| C1 | C2 | N1 | H16 | 120.2° | 120.0° |
| C1 | C2 | N1 | C5 | 117.5° | 172.8° |
| C1 | C2 | N1 | C3 | 53.4° | 63.1° |
| C1 | C2 | H15 | H16 | 119.3° | 120.1° |
| C2 | C1 | H17 | H18 | 119.3° | 120.4° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | H10 | 179.9° | 180.0° |
| C18 | C17 | C16 | H12 | 179.2° | 180.0° |
| N | C4 | C3 | H1 | 120.2° | 119.7° |
| N | C4 | C3 | H2 | 120.2° | 119.8° |
| N | C4 | C3 | N1 | 53.6° | 53.8° |
| N | C4 | H1 | H2 | 119.5° | 120.6° |
| N | C4 | C3 | H13 | 66.5° | 66.1° |
| N | C4 | C3 | H14 | 173.7° | 173.8° |
| C4 | N | C1 | H17 | 67.3° | 170.9° |
| C4 | N | C1 | H18 | 173.1° | 68.5° |
| C16 | C17 | C18 | H11 | 179.3° | 179.9° |
| C2 | N1 | C3 | C4 | 55.0° | 63.1° |
| C2 | N1 | C5 | C6 | 29.6° | 124.0° |
| C2 | N1 | C5 | C3 | 170.3° | 124.3° |
| C2 | N1 | C5 | C10 | 151.1° | 55.7° |
| C2 | N1 | C3 | H13 | 65.2° | 56.9° |
| C2 | N1 | C3 | H14 | 175.1° | 176.9° |
| N1 | C2 | H15 | H16 | 119.3° | 120.0° |
| N1 | C2 | C1 | H17 | 70.0° | 173.6° |
| N1 | C2 | C1 | H18 | 170.5° | 65.9° |
| C4 | C3 | N1 | C5 | 116.1° | 172.7° |
| C4 | C3 | N1 | H13 | 120.1° | 120.0° |
| C4 | C3 | N1 | H14 | 120.1° | 120.0° |
| C3 | C4 | H1 | H2 | 119.5° | 120.4° |
| C4 | C3 | H13 | H14 | 119.6° | 120.1° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | N1 | 178.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.4° | 0.4° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C6 | C7 | C8 | H5 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | N1 | C10 | 179.3° | 179.7° |
| C6 | C5 | N1 | C3 | 140.6° | 0.3° |
| C6 | C5 | C10 | C9 | 0.4° | 0.6° |
| C5 | C6 | C7 | H4 | 179.6° | 180.0° |
| C6 | C5 | C10 | H6 | 179.7° | 179.7° |
| C7 | C8 | C9 | H5 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.2° | 0.4° |
| C8 | C7 | C6 | H3 | 179.6° | 180.0° |
| C7 | C8 | C9 | H19 | 179.8° | 179.9° |
| N1 | C5 | C10 | C9 | 179.0° | 179.7° |
| N1 | C5 | C6 | H3 | 1.1° | 0.1° |
| N1 | C5 | C10 | H6 | 1.0° | 0.0° |
| C5 | N1 | C3 | H13 | 123.8° | 67.3° |
| C5 | N1 | C3 | H14 | 4.1° | 52.8° |
| C5 | N1 | C2 | H15 | 2.7° | 52.8° |
| C5 | N1 | C2 | H16 | 122.2° | 67.3° |
| C3 | N1 | C5 | C10 | 38.7° | 180.0° |
| N1 | C3 | C4 | H1 | 173.8° | 65.9° |
| N1 | C3 | C4 | H2 | 66.6° | 173.7° |
| N1 | C3 | H13 | H14 | 119.6° | 120.0° |
| C3 | N1 | C2 | H15 | 173.6° | 176.9° |
| C3 | N1 | C2 | H16 | 66.9° | 56.9° |
| C5 | C10 | C9 | C8 | 0.3° | 0.6° |
| C5 | C10 | C9 | H6 | 180.0° | 179.7° |
| C10 | C5 | C6 | H3 | 179.6° | 179.8° |
| C5 | C10 | C9 | H19 | 179.7° | 179.7° |
| C8 | C9 | C10 | H19 | 180.0° | 179.7° |
| C9 | C8 | C7 | H4 | 179.7° | 180.0° |
| C8 | C9 | C10 | H6 | 179.8° | 179.7° |
| C10 | C9 | C8 | H5 | 179.8° | 179.8° |
| H1 | C4 | C3 | H13 | 53.6° | 174.2° |
| H1 | C4 | C3 | H14 | 66.1° | 54.1° |
| H2 | C4 | C3 | H13 | 173.3° | 53.7° |
| H2 | C4 | C3 | H14 | 53.6° | 66.4° |
| H3 | C6 | C7 | H4 | 0.4° | 0.1° |
| H4 | C7 | C8 | H5 | 0.3° | 0.1° |
| H5 | C8 | C9 | H19 | 0.3° | 0.1° |
| H6 | C10 | C9 | H19 | 0.2° | 0.0° |
| H7 | C17 | C18 | H11 | 0.7° | 0.1° |
| H7 | C17 | C16 | H12 | 0.8° | 0.0° |
| H10 | C19 | C18 | H11 | 0.1° | 0.0° |
| H15 | C2 | C1 | H17 | 50.3° | 66.5° |
| H15 | C2 | C1 | H18 | 69.3° | 54.1° |
| H16 | C2 | C1 | H17 | 169.8° | 53.6° |
| H16 | C2 | C1 | H18 | 50.2° | 174.2° |
