ZQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.33Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.33Å | 1.38Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.72Å | Aromatic |
| C17 | S21 | sing | 1.76Å | 1.72Å | Aromatic |
| C17 | C5 | sing | 1.51Å | 1.48Å | |
| C6 | C5 | sing | 1.56Å | 1.52Å | |
| C6 | N7 | sing | 1.48Å | 1.45Å | |
| N16 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| N16 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.53Å | 1.54Å | |
| C5 | N4 | sing | 1.44Å | 1.47Å | |
| N7 | C11 | sing | 1.38Å | 1.41Å | |
| N7 | C8 | sing | 1.48Å | 1.45Å | |
| C11 | N12 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C9 | C10 | sing | 1.52Å | 1.54Å | |
| N12 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C2 | doub | 1.28Å | 1.31Å | |
| C10 | S1 | sing | 1.81Å | 1.81Å | |
| C2 | S1 | sing | 1.76Å | 1.75Å | |
| C2 | N3 | sing | 1.38Å | 1.35Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 112.1° | 115.0° |
| C19 | C18 | C17 | 113.4° | 114.9° |
| C19 | C18 | H13 | 123.3° | 122.6° |
| C18 | C19 | H14 | 124.0° | 122.5° |
| C19 | C20 | S21 | 111.7° | 109.6° |
| C20 | C19 | H14 | 124.0° | 122.6° |
| C19 | C20 | H15 | 124.2° | 125.3° |
| C18 | C17 | S21 | 110.8° | 109.6° |
| C18 | C17 | C5 | 127.2° | 125.2° |
| C17 | C18 | H13 | 123.3° | 122.6° |
| C20 | S21 | C17 | 92.0° | 91.0° |
| S21 | C20 | H15 | 124.1° | 125.2° |
| S21 | C17 | C5 | 122.0° | 125.2° |
| C17 | C5 | C6 | 113.1° | 110.9° |
| C17 | C5 | C9 | 111.2° | 110.8° |
| C17 | C5 | N4 | 110.5° | 111.1° |
| C5 | C6 | N7 | 101.6° | 104.7° |
| C6 | C5 | C9 | 102.2° | 101.2° |
| C6 | C5 | N4 | 107.8° | 107.9° |
| C5 | C6 | H1 | 111.4° | 110.4° |
| C5 | C6 | H2 | 111.4° | 110.5° |
| C6 | N7 | C11 | 122.3° | 111.0° |
| C6 | N7 | C8 | 116.4° | 108.5° |
| N7 | C6 | H1 | 111.4° | 110.4° |
| N7 | C6 | H2 | 111.4° | 110.4° |
| C15 | N16 | C11 | 116.0° | 120.7° |
| N16 | C15 | C14 | 123.1° | 119.3° |
| N16 | C15 | H12 | 118.4° | 120.4° |
| N16 | C11 | N7 | 116.5° | 119.2° |
| N16 | C11 | N12 | 125.6° | 121.6° |
| C15 | C14 | C13 | 116.4° | 118.5° |
| C15 | C14 | H11 | 121.8° | 120.8° |
| C14 | C15 | H12 | 118.5° | 120.4° |
| C9 | C5 | N4 | 111.9° | 114.3° |
| C5 | C9 | C8 | 105.1° | 104.0° |
| C5 | C9 | C10 | 114.3° | 112.4° |
| C5 | C9 | H7 | 106.8° | 109.6° |
| C5 | N4 | C2 | 128.0° | 130.5° |
| C11 | N7 | C8 | 121.3° | 111.0° |
| N7 | C11 | N12 | 117.9° | 119.2° |
| N7 | C8 | C9 | 100.0° | 106.7° |
| N7 | C8 | H5 | 111.8° | 110.1° |
| N7 | C8 | H6 | 111.8° | 110.0° |
| C11 | N12 | C13 | 116.1° | 120.8° |
| C14 | C13 | N12 | 122.7° | 119.2° |
| C14 | C13 | H10 | 118.7° | 120.4° |
| C13 | C14 | H11 | 121.7° | 120.7° |
| C8 | C9 | C10 | 116.3° | 111.6° |
| C9 | C8 | H5 | 111.8° | 110.0° |
| C9 | C8 | H6 | 111.8° | 110.0° |
| C8 | C9 | H7 | 107.0° | 109.7° |
| C9 | C10 | S1 | 112.1° | 109.3° |
| C10 | C9 | H7 | 106.8° | 109.4° |
| C9 | C10 | H8 | 108.8° | 109.5° |
| C9 | C10 | H9 | 108.8° | 109.5° |
| N12 | C13 | H10 | 118.6° | 120.4° |
| N4 | C2 | S1 | 125.3° | 122.9° |
| N4 | C2 | N3 | 120.4° | 118.5° |
| C10 | S1 | C2 | 102.3° | 98.9° |
| S1 | C10 | H8 | 108.8° | 109.5° |
| S1 | C10 | H9 | 108.8° | 109.5° |
| S1 | C2 | N3 | 114.2° | 118.6° |
| C2 | N3 | H3 | 120.0° | 119.9° |
| C2 | N3 | H4 | 120.0° | 120.0° |
| H1 | C6 | H2 | 109.5° | 110.4° |
| H3 | N3 | H4 | 120.0° | 120.0° |
| H5 | C8 | H6 | 109.5° | 110.0° |
| H8 | C10 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | S21 | 0.7° | 0.0° |
| C19 | C18 | C17 | S21 | 0.1° | 0.0° |
| C19 | C18 | C17 | C5 | 179.6° | 179.7° |
| C18 | C19 | C20 | H15 | 179.3° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | S21 | H15 | 180.0° | 179.9° |
| C19 | C20 | S21 | C17 | 0.7° | 0.0° |
| C20 | C19 | C18 | H13 | 179.6° | 180.0° |
| C18 | C17 | S21 | C20 | 0.5° | 0.0° |
| C18 | C17 | S21 | C5 | 179.8° | 179.7° |
| C18 | C17 | C5 | C6 | 48.5° | 91.2° |
| C18 | C17 | C5 | C9 | 65.8° | 157.2° |
| C18 | C17 | C5 | N4 | 169.4° | 28.9° |
| C17 | C18 | C19 | H14 | 179.6° | 180.0° |
| C20 | S21 | C17 | C5 | 179.3° | 179.7° |
| S21 | C20 | C19 | H14 | 179.3° | 180.0° |
| S21 | C17 | C5 | C6 | 131.7° | 88.5° |
| S21 | C17 | C5 | C9 | 114.0° | 23.1° |
| S21 | C17 | C5 | N4 | 10.9° | 151.4° |
| S21 | C17 | C18 | H13 | 179.9° | 180.0° |
| C17 | S21 | C20 | H15 | 179.4° | 180.0° |
| C17 | C5 | C6 | C9 | 119.6° | 117.6° |
| C17 | C5 | C6 | N4 | 122.4° | 122.0° |
| C17 | C5 | C6 | N7 | 150.3° | 154.8° |
| C17 | C5 | C9 | N4 | 124.0° | 126.5° |
| C17 | C5 | C9 | C8 | 160.2° | 153.7° |
| C17 | C5 | C9 | C10 | 71.2° | 85.5° |
| C17 | C5 | N4 | C2 | 100.5° | 120.3° |
| C17 | C5 | C6 | H1 | 31.6° | 36.0° |
| C17 | C5 | C6 | H2 | 90.9° | 86.3° |
| C17 | C5 | C9 | H7 | 46.7° | 36.4° |
| C5 | C17 | C18 | H13 | 0.4° | 0.3° |
| C5 | C6 | N7 | H1 | 118.7° | 118.8° |
| C5 | C6 | N7 | H2 | 118.7° | 118.9° |
| C6 | C5 | C9 | N4 | 115.0° | 115.8° |
| C5 | C6 | N7 | C11 | 164.8° | 146.5° |
| C5 | C6 | N7 | C8 | 12.9° | 24.3° |
| C6 | C5 | C9 | C8 | 39.2° | 35.9° |
| C6 | C5 | C9 | C10 | 167.9° | 156.8° |
| C6 | C5 | N4 | C2 | 135.5° | 117.9° |
| C5 | C6 | H1 | H2 | 123.7° | 122.4° |
| C6 | C5 | C9 | H7 | 74.2° | 81.3° |
| C6 | N7 | C11 | N16 | 4.5° | 0.3° |
| N7 | C6 | C5 | C9 | 30.7° | 37.2° |
| N7 | C6 | C5 | N4 | 87.3° | 83.2° |
| C6 | N7 | C11 | C8 | 177.5° | 120.7° |
| C6 | N7 | C11 | N12 | 175.9° | 180.0° |
| C6 | N7 | C8 | C9 | 11.1° | 1.3° |
| N7 | C6 | H1 | H2 | 123.7° | 122.3° |
| C6 | N7 | C8 | H5 | 129.5° | 118.0° |
| C6 | N7 | C8 | H6 | 107.4° | 120.6° |
| N16 | C15 | C14 | H12 | 180.0° | 179.8° |
| C15 | N16 | C11 | N7 | 179.4° | 179.7° |
| C15 | N16 | C11 | N12 | 1.1° | 0.6° |
| N16 | C15 | C14 | C13 | 0.0° | 0.3° |
| N16 | C15 | C14 | H11 | 180.0° | 179.8° |
| C11 | N16 | C15 | C14 | 1.1° | 0.5° |
| N16 | C11 | N7 | N12 | 179.5° | 179.7° |
| N16 | C11 | N7 | C8 | 177.9° | 120.4° |
| N16 | C11 | N12 | C13 | 0.1° | 0.3° |
| C11 | N16 | C15 | H12 | 178.9° | 179.7° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 1.4° | 0.1° |
| C15 | C14 | C13 | H10 | 178.6° | 180.0° |
| C5 | C9 | C8 | N7 | 30.4° | 22.5° |
| C5 | C9 | C8 | C10 | 127.4° | 121.5° |
| C5 | C9 | C8 | H7 | 113.3° | 117.2° |
| C5 | C9 | C10 | H7 | 117.9° | 122.1° |
| C9 | C5 | N4 | C2 | 24.0° | 6.1° |
| C5 | C9 | C10 | S1 | 59.2° | 65.1° |
| C9 | C5 | C6 | H1 | 88.0° | 81.6° |
| C9 | C5 | C6 | H2 | 149.5° | 156.0° |
| C5 | C9 | C8 | H5 | 148.9° | 141.9° |
| C5 | C9 | C8 | H6 | 88.0° | 96.8° |
| C5 | C9 | C10 | H8 | 61.2° | 175.0° |
| C5 | C9 | C10 | H9 | 179.6° | 54.9° |
| N4 | C5 | C9 | C8 | 75.8° | 79.8° |
| N4 | C5 | C9 | C10 | 52.9° | 41.1° |
| C5 | N4 | C2 | S1 | 3.4° | 0.6° |
| C5 | N4 | C2 | N3 | 179.1° | 179.4° |
| N4 | C5 | C6 | H1 | 154.0° | 158.0° |
| N4 | C5 | C6 | H2 | 31.5° | 35.6° |
| N4 | C5 | C9 | H7 | 170.8° | 163.0° |
| C11 | N7 | C8 | C9 | 171.3° | 123.5° |
| N7 | C11 | N12 | C13 | 179.4° | 180.0° |
| C11 | N7 | C6 | H1 | 76.5° | 27.6° |
| C11 | N7 | C6 | H2 | 46.0° | 94.7° |
| C11 | N7 | C8 | H5 | 52.8° | 4.2° |
| C11 | N7 | C8 | H6 | 70.3° | 117.2° |
| C8 | N7 | C11 | N12 | 1.6° | 59.3° |
| N7 | C8 | C9 | H5 | 118.5° | 119.4° |
| N7 | C8 | C9 | H6 | 118.4° | 119.3° |
| N7 | C8 | C9 | C10 | 157.9° | 143.9° |
| C8 | N7 | C6 | H1 | 105.8° | 94.5° |
| C8 | N7 | C6 | H2 | 131.6° | 143.2° |
| N7 | C8 | H5 | H6 | 124.4° | 121.4° |
| N7 | C8 | C9 | H7 | 82.9° | 94.7° |
| C11 | N12 | C13 | C14 | 1.4° | 0.1° |
| C11 | N12 | C13 | H10 | 178.6° | 180.0° |
| C14 | C13 | N12 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | H7 | 119.4° | 121.5° |
| C8 | C9 | C10 | S1 | 63.6° | 51.4° |
| C9 | C8 | H5 | H6 | 124.4° | 121.3° |
| C8 | C9 | C10 | H8 | 176.0° | 68.6° |
| C8 | C9 | C10 | H9 | 56.8° | 171.3° |
| C9 | C10 | S1 | H8 | 120.4° | 119.9° |
| C9 | C10 | S1 | H9 | 120.4° | 120.0° |
| C9 | C10 | S1 | C2 | 33.7° | 51.0° |
| C10 | C9 | C8 | H5 | 83.7° | 96.7° |
| C10 | C9 | C8 | H6 | 39.4° | 24.6° |
| C9 | C10 | H8 | H9 | 118.8° | 120.1° |
| N12 | C13 | C14 | H11 | 178.6° | 180.0° |
| N4 | C2 | S1 | C10 | 7.7° | 20.9° |
| N4 | C2 | S1 | N3 | 177.7° | 180.0° |
| N4 | C2 | N3 | H3 | 0.0° | 179.9° |
| N4 | C2 | N3 | H4 | 180.0° | 0.0° |
| C10 | S1 | C2 | N3 | 174.6° | 159.1° |
| S1 | C10 | C9 | H7 | 177.1° | 172.9° |
| S1 | C10 | H8 | H9 | 118.8° | 120.0° |
| S1 | C2 | N3 | H3 | 177.8° | 0.0° |
| S1 | C2 | N3 | H4 | 2.2° | 180.0° |
| C2 | S1 | C10 | H8 | 86.7° | 170.9° |
| C2 | S1 | C10 | H9 | 154.1° | 69.0° |
| C2 | N3 | H3 | H4 | 180.0° | 180.0° |
| H5 | C8 | C9 | H7 | 35.6° | 24.6° |
| H6 | C8 | C9 | H7 | 158.7° | 145.9° |
| H7 | C9 | C10 | H8 | 56.7° | 53.0° |
| H7 | C9 | C10 | H9 | 62.6° | 67.2° |
| H10 | C13 | C14 | H11 | 1.4° | 0.1° |
| H11 | C14 | C15 | H12 | 0.0° | 0.0° |
| H13 | C18 | C19 | H14 | 0.4° | 0.0° |
| H14 | C19 | C20 | H15 | 0.7° | 0.1° |
