Q5A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C19 | doub | 1.33Å | 1.37Å | Aromatic |
| N4 | C16 | doub | 1.30Å | 1.33Å | Aromatic |
| C19 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C16 | S1 | sing | 1.71Å | 1.77Å | Aromatic |
| C16 | N3 | sing | 1.39Å | 1.33Å | |
| N3 | C15 | sing | 1.35Å | 1.31Å | |
| C15 | C12 | sing | 1.51Å | 1.52Å | |
| C15 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.47Å | |
| C14 | N2 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.43Å | |
| N2 | C10 | sing | 1.47Å | 1.50Å | |
| N2 | C9 | sing | 1.35Å | 1.38Å | |
| O1 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.32Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| C8 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | N4 | 119.2° | 122.7° |
| C18 | C17 | C19 | 122.7° | 122.7° |
| C17 | C18 | H1 | 109.5° | 109.5° |
| C17 | C18 | H2 | 109.5° | 109.5° |
| C17 | C18 | H3 | 109.5° | 109.5° |
| N4 | C17 | C19 | 118.2° | 114.6° |
| C17 | N4 | C16 | 111.7° | 116.9° |
| C17 | C19 | S1 | 108.5° | 108.1° |
| C17 | C19 | H4 | 125.7° | 126.0° |
| N4 | C16 | S1 | 111.8° | 110.1° |
| N4 | C16 | N3 | 120.6° | 124.9° |
| C19 | S1 | C16 | 89.8° | 90.3° |
| S1 | C19 | H4 | 125.7° | 125.9° |
| S1 | C16 | N3 | 127.6° | 124.9° |
| C16 | N3 | C15 | 121.2° | 120.0° |
| C16 | N3 | H5 | 119.4° | 120.1° |
| N3 | C15 | C12 | 115.2° | 120.0° |
| N3 | C15 | O2 | 123.4° | 120.0° |
| C15 | N3 | H5 | 119.4° | 120.0° |
| C12 | C15 | O2 | 121.4° | 120.0° |
| C15 | C12 | C13 | 111.9° | 109.5° |
| C15 | C12 | C11 | 104.0° | 109.5° |
| C15 | C12 | H6 | 110.7° | 109.4° |
| C12 | C13 | C14 | 105.0° | 109.3° |
| C13 | C12 | C11 | 108.4° | 109.6° |
| C13 | C12 | H6 | 110.3° | 109.4° |
| C12 | C13 | H7 | 110.6° | 109.6° |
| C12 | C13 | H8 | 110.6° | 109.5° |
| C13 | C14 | N2 | 107.9° | 108.8° |
| C14 | C13 | H7 | 110.6° | 109.5° |
| C14 | C13 | H8 | 110.6° | 109.5° |
| C13 | C14 | H9 | 109.9° | 109.6° |
| C13 | C14 | H10 | 109.9° | 109.6° |
| C12 | C11 | C10 | 111.1° | 109.3° |
| C11 | C12 | H6 | 111.3° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C12 | C11 | H12 | 109.1° | 109.5° |
| C14 | N2 | C10 | 109.9° | 118.7° |
| C14 | N2 | C9 | 121.0° | 120.6° |
| N2 | C14 | H9 | 109.9° | 109.6° |
| N2 | C14 | H10 | 109.9° | 109.5° |
| C11 | C10 | N2 | 122.9° | 108.8° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| C11 | C10 | H13 | 106.0° | 109.6° |
| C11 | C10 | H14 | 106.0° | 109.6° |
| C10 | N2 | C9 | 128.3° | 120.7° |
| N2 | C10 | H13 | 106.0° | 109.5° |
| N2 | C10 | H14 | 106.0° | 109.7° |
| N2 | C9 | O1 | 120.3° | 120.0° |
| N2 | C9 | N1 | 123.0° | 120.0° |
| O1 | C9 | N1 | 116.6° | 120.0° |
| C9 | N1 | C1 | 122.6° | 120.0° |
| C9 | N1 | C2 | 125.2° | 120.0° |
| C1 | N1 | C2 | 112.0° | 120.0° |
| N1 | C1 | H15 | 109.5° | 109.5° |
| N1 | C1 | H16 | 109.5° | 109.5° |
| N1 | C1 | H17 | 109.5° | 109.5° |
| N1 | C2 | C3 | 109.0° | 109.5° |
| N1 | C2 | H18 | 109.6° | 109.5° |
| N1 | C2 | H19 | 109.6° | 109.5° |
| C2 | C3 | C8 | 126.5° | 120.0° |
| C2 | C3 | C4 | 117.1° | 120.0° |
| C3 | C2 | H18 | 109.6° | 109.5° |
| C3 | C2 | H19 | 109.6° | 109.5° |
| C8 | C3 | C4 | 116.4° | 120.0° |
| C3 | C8 | C7 | 121.2° | 120.1° |
| C3 | C8 | H23 | 119.4° | 120.0° |
| C3 | C4 | C5 | 123.6° | 120.0° |
| C3 | C4 | H20 | 118.2° | 120.0° |
| C8 | C7 | C6 | 119.4° | 119.9° |
| C8 | C7 | H22 | 120.3° | 120.0° |
| C7 | C8 | H23 | 119.4° | 120.0° |
| C4 | C5 | C6 | 118.0° | 120.0° |
| C5 | C4 | H20 | 118.2° | 119.9° |
| C4 | C5 | H21 | 121.0° | 120.1° |
| C7 | C6 | C5 | 121.5° | 119.9° |
| C7 | C6 | F1 | 119.7° | 120.0° |
| C6 | C7 | H22 | 120.3° | 120.0° |
| C5 | C6 | F1 | 118.8° | 120.1° |
| C6 | C5 | H21 | 121.0° | 119.9° |
| H1 | C18 | H2 | 109.4° | 109.5° |
| H1 | C18 | H3 | 109.5° | 109.4° |
| H2 | C18 | H3 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.7° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.6° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.4° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | N4 | C19 | 179.2° | 179.7° |
| C18 | C17 | N4 | C16 | 178.6° | 180.0° |
| C18 | C17 | C19 | S1 | 179.4° | 180.0° |
| C17 | C18 | H1 | H2 | 120.0° | 120.0° |
| C17 | C18 | H1 | H3 | 120.0° | 120.0° |
| C17 | C18 | H2 | H3 | 120.0° | 120.0° |
| C18 | C17 | C19 | H4 | 0.6° | 0.0° |
| N4 | C17 | C19 | S1 | 1.4° | 0.2° |
| C17 | N4 | C16 | S1 | 1.9° | 0.2° |
| C17 | N4 | C16 | N3 | 176.7° | 180.0° |
| N4 | C17 | C18 | H1 | 0.0° | 90.0° |
| N4 | C17 | C18 | H2 | 120.0° | 150.0° |
| N4 | C17 | C18 | H3 | 120.0° | 30.0° |
| N4 | C17 | C19 | H4 | 178.6° | 179.7° |
| C19 | C17 | N4 | C16 | 2.2° | 0.3° |
| C17 | C19 | S1 | H4 | 180.0° | 180.0° |
| C17 | C19 | S1 | C16 | 0.2° | 0.1° |
| C19 | C17 | C18 | H1 | 179.2° | 90.3° |
| C19 | C17 | C18 | H2 | 59.2° | 29.7° |
| C19 | C17 | C18 | H3 | 60.8° | 149.7° |
| N4 | C16 | S1 | C19 | 1.0° | 0.0° |
| N4 | C16 | S1 | N3 | 178.5° | 179.8° |
| N4 | C16 | N3 | C15 | 174.8° | 180.0° |
| N4 | C16 | N3 | H5 | 5.2° | 0.0° |
| C19 | S1 | C16 | N3 | 177.5° | 179.8° |
| S1 | C16 | N3 | C15 | 6.9° | 0.2° |
| C16 | S1 | C19 | H4 | 179.8° | 179.8° |
| S1 | C16 | N3 | H5 | 173.1° | 179.8° |
| C16 | N3 | C15 | H5 | 180.0° | 180.0° |
| C16 | N3 | C15 | C12 | 176.2° | 180.0° |
| C16 | N3 | C15 | O2 | 5.5° | 0.1° |
| N3 | C15 | C12 | O2 | 178.3° | 179.9° |
| N3 | C15 | C12 | C13 | 72.6° | 59.8° |
| N3 | C15 | C12 | C11 | 170.6° | 180.0° |
| N3 | C15 | C12 | H6 | 51.0° | 60.1° |
| C15 | C12 | C13 | C11 | 114.1° | 120.1° |
| C15 | C12 | C13 | H6 | 123.7° | 119.9° |
| C15 | C12 | C13 | C14 | 177.2° | 178.6° |
| C15 | C12 | C11 | H6 | 119.2° | 119.9° |
| C15 | C12 | C11 | C10 | 169.7° | 178.6° |
| C12 | C15 | N3 | H5 | 3.8° | 0.0° |
| C15 | C12 | C13 | H7 | 57.9° | 58.6° |
| C15 | C12 | C13 | H8 | 63.5° | 61.5° |
| C15 | C12 | C11 | H11 | 49.4° | 61.5° |
| C15 | C12 | C11 | H12 | 70.1° | 58.6° |
| O2 | C15 | C12 | C13 | 109.2° | 120.1° |
| O2 | C15 | C12 | C11 | 7.7° | 0.1° |
| O2 | C15 | N3 | H5 | 174.5° | 179.9° |
| O2 | C15 | C12 | H6 | 127.3° | 120.1° |
| C12 | C13 | C14 | H7 | 119.3° | 120.1° |
| C12 | C13 | C14 | H8 | 119.3° | 119.9° |
| C13 | C12 | C11 | H6 | 121.6° | 120.0° |
| C12 | C13 | C14 | N2 | 70.7° | 54.6° |
| C13 | C12 | C11 | C10 | 50.4° | 61.3° |
| C12 | C13 | H7 | H8 | 122.1° | 120.1° |
| C12 | C13 | C14 | H9 | 49.1° | 65.2° |
| C12 | C13 | C14 | H10 | 169.6° | 174.3° |
| C13 | C12 | C11 | H11 | 69.8° | 58.6° |
| C13 | C12 | C11 | H12 | 170.7° | 178.7° |
| C14 | C13 | C12 | C11 | 68.6° | 61.3° |
| C13 | C14 | N2 | H9 | 119.8° | 119.8° |
| C13 | C14 | N2 | H10 | 119.7° | 119.8° |
| C13 | C14 | N2 | C10 | 53.3° | 53.6° |
| C13 | C14 | N2 | C9 | 136.2° | 126.5° |
| C14 | C13 | C12 | H6 | 53.5° | 58.7° |
| C14 | C13 | H7 | H8 | 122.1° | 120.0° |
| C13 | C14 | H9 | H10 | 120.7° | 120.4° |
| C12 | C11 | C10 | H11 | 120.3° | 119.9° |
| C12 | C11 | C10 | H12 | 120.3° | 120.0° |
| C12 | C11 | C10 | N2 | 36.8° | 54.6° |
| C11 | C12 | C13 | H7 | 172.1° | 178.7° |
| C11 | C12 | C13 | H8 | 50.6° | 58.6° |
| C12 | C11 | H11 | H12 | 119.3° | 120.1° |
| C12 | C11 | C10 | H13 | 158.7° | 174.4° |
| C12 | C11 | C10 | H14 | 85.0° | 65.4° |
| C14 | N2 | C10 | C11 | 38.5° | 53.6° |
| C14 | N2 | C10 | C9 | 169.6° | 179.9° |
| C14 | N2 | C9 | O1 | 6.8° | 159.8° |
| C14 | N2 | C9 | N1 | 176.8° | 20.2° |
| N2 | C14 | C13 | H7 | 170.0° | 174.6° |
| N2 | C14 | C13 | H8 | 48.6° | 65.3° |
| N2 | C14 | H9 | H10 | 120.7° | 120.3° |
| C14 | N2 | C10 | H13 | 160.4° | 173.4° |
| C14 | N2 | C10 | H14 | 83.3° | 66.3° |
| C11 | C10 | N2 | H13 | 121.9° | 119.8° |
| C11 | C10 | N2 | H14 | 121.9° | 119.9° |
| C11 | C10 | N2 | C9 | 151.9° | 126.4° |
| C10 | C11 | C12 | H6 | 71.1° | 58.7° |
| C10 | C11 | H11 | H12 | 119.2° | 120.0° |
| C11 | C10 | H13 | H14 | 113.9° | 120.3° |
| C10 | N2 | C9 | O1 | 161.7° | 20.3° |
| C10 | N2 | C9 | N1 | 14.6° | 159.8° |
| C10 | N2 | C14 | H9 | 66.5° | 66.2° |
| C10 | N2 | C14 | H10 | 173.0° | 173.4° |
| N2 | C10 | C11 | H11 | 83.4° | 65.3° |
| N2 | C10 | C11 | H12 | 157.1° | 174.6° |
| N2 | C10 | H13 | H14 | 113.9° | 120.4° |
| N2 | C9 | O1 | N1 | 176.6° | 180.0° |
| N2 | C9 | N1 | C1 | 15.6° | 6.5° |
| N2 | C9 | N1 | C2 | 170.2° | 173.5° |
| C9 | N2 | C14 | H9 | 104.0° | 113.8° |
| C9 | N2 | C14 | H10 | 16.5° | 6.6° |
| C9 | N2 | C10 | H13 | 30.0° | 6.7° |
| C9 | N2 | C10 | H14 | 86.2° | 113.7° |
| O1 | C9 | N1 | C1 | 167.9° | 173.5° |
| O1 | C9 | N1 | C2 | 6.3° | 6.5° |
| C9 | N1 | C1 | C2 | 174.9° | 180.0° |
| C9 | N1 | C2 | C3 | 120.3° | 90.0° |
| C9 | N1 | C1 | H15 | 180.0° | 92.2° |
| C9 | N1 | C1 | H16 | 60.0° | 147.8° |
| C9 | N1 | C1 | H17 | 60.0° | 27.7° |
| C9 | N1 | C2 | H18 | 0.4° | 150.0° |
| C9 | N1 | C2 | H19 | 119.8° | 30.0° |
| C1 | N1 | C2 | C3 | 64.9° | 90.0° |
| N1 | C1 | H15 | H16 | 120.0° | 120.0° |
| N1 | C1 | H15 | H17 | 120.0° | 120.0° |
| N1 | C1 | H16 | H17 | 120.0° | 120.0° |
| C1 | N1 | C2 | H18 | 175.1° | 30.0° |
| C1 | N1 | C2 | H19 | 55.0° | 150.0° |
| N1 | C2 | C3 | H18 | 119.9° | 120.0° |
| N1 | C2 | C3 | H19 | 119.9° | 120.1° |
| N1 | C2 | C3 | C8 | 2.6° | 90.0° |
| N1 | C2 | C3 | C4 | 176.0° | 89.8° |
| C2 | N1 | C1 | H15 | 5.1° | 87.8° |
| C2 | N1 | C1 | H16 | 114.9° | 32.2° |
| C2 | N1 | C1 | H17 | 125.1° | 152.2° |
| N1 | C2 | H18 | H19 | 120.2° | 120.0° |
| C2 | C3 | C8 | C4 | 178.6° | 179.8° |
| C2 | C3 | C8 | C7 | 177.1° | 179.8° |
| C2 | C3 | C4 | C5 | 177.8° | 180.0° |
| C3 | C2 | H18 | H19 | 120.2° | 120.0° |
| C2 | C3 | C4 | H20 | 2.2° | 0.0° |
| C2 | C3 | C8 | H23 | 2.9° | 0.0° |
| C3 | C8 | C7 | H23 | 180.0° | 179.8° |
| C8 | C3 | C4 | C5 | 0.9° | 0.2° |
| C3 | C8 | C7 | C6 | 0.5° | 0.5° |
| C8 | C3 | C2 | H18 | 117.3° | 30.0° |
| C8 | C3 | C2 | H19 | 122.6° | 149.9° |
| C8 | C3 | C4 | H20 | 179.1° | 179.7° |
| C3 | C8 | C7 | H22 | 179.5° | 179.8° |
| C4 | C3 | C8 | C7 | 1.5° | 0.5° |
| C3 | C4 | C5 | H20 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C2 | H18 | 64.1° | 150.2° |
| C4 | C3 | C2 | H19 | 56.0° | 30.3° |
| C3 | C4 | C5 | H21 | 179.4° | 180.0° |
| C4 | C3 | C8 | H23 | 178.6° | 179.7° |
| C8 | C7 | C6 | H22 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 1.1° | 0.2° |
| C8 | C7 | C6 | F1 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 1.6° | 0.0° |
| C4 | C5 | C6 | H21 | 180.0° | 180.0° |
| C4 | C5 | C6 | F1 | 179.5° | 180.0° |
| C7 | C6 | C5 | F1 | 178.9° | 179.9° |
| C7 | C6 | C5 | H21 | 178.4° | 180.0° |
| C6 | C7 | C8 | H23 | 179.5° | 179.7° |
| C6 | C5 | C4 | H20 | 179.4° | 180.0° |
| C5 | C6 | C7 | H22 | 178.9° | 180.0° |
| F1 | C6 | C5 | H21 | 0.5° | 0.1° |
| F1 | C6 | C7 | H22 | 0.0° | 0.0° |
| H1 | C18 | H2 | H3 | 119.9° | 119.9° |
| H6 | C12 | C13 | H7 | 65.7° | 61.3° |
| H6 | C12 | C13 | H8 | 172.8° | 178.7° |
| H6 | C12 | C11 | H11 | 168.6° | 178.6° |
| H6 | C12 | C11 | H12 | 49.1° | 61.3° |
| H7 | C13 | C14 | H9 | 70.2° | 54.9° |
| H7 | C13 | C14 | H10 | 50.3° | 65.6° |
| H8 | C13 | C14 | H9 | 168.4° | 174.9° |
| H8 | C13 | C14 | H10 | 71.1° | 54.4° |
| H11 | C11 | C10 | H13 | 38.4° | 54.4° |
| H11 | C11 | C10 | H14 | 154.7° | 174.7° |
| H12 | C11 | C10 | H13 | 81.0° | 65.6° |
| H12 | C11 | C10 | H14 | 35.3° | 54.6° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
| H20 | C4 | C5 | H21 | 0.6° | 0.1° |
| H22 | C7 | C8 | H23 | 0.5° | 0.0° |
