56Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | S7 | doub | 1.42Å | 1.44Å | |
| O8 | S7 | doub | 1.42Å | 1.45Å | |
| C28 | C1 | sing | 1.53Å | 1.53Å | |
| S7 | N6 | sing | 1.66Å | 1.57Å | |
| S7 | C10 | sing | 1.76Å | 1.62Å | |
| N6 | C1 | sing | 1.47Å | 1.50Å | |
| N6 | C18 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | N4 | sing | 1.35Å | 1.33Å | |
| C2 | O3 | doub | 1.21Å | 1.23Å | |
| N4 | O5 | sing | 1.42Å | 1.39Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.52Å | |
| C13 | F16 | sing | 1.35Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O5 | H2 | sing | 0.97Å | 0.95Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | S7 | O8 | 107.5° | 123.2° |
| O9 | S7 | N6 | 109.3° | 106.4° |
| O9 | S7 | C10 | 109.6° | 106.4° |
| O8 | S7 | N6 | 115.1° | 106.4° |
| O8 | S7 | C10 | 106.7° | 106.4° |
| C28 | C1 | N6 | 110.8° | 109.4° |
| C28 | C1 | C2 | 106.1° | 109.5° |
| C28 | C1 | H1 | 105.3° | 109.5° |
| C1 | C28 | H9 | 109.5° | 109.4° |
| C1 | C28 | H10 | 109.5° | 109.4° |
| C1 | C28 | H11 | 109.4° | 109.5° |
| N6 | S7 | C10 | 108.6° | 107.2° |
| S7 | N6 | C1 | 124.8° | 120.0° |
| S7 | N6 | C18 | 118.0° | 120.0° |
| S7 | C10 | C15 | 119.5° | 120.0° |
| S7 | C10 | C11 | 120.9° | 120.0° |
| C1 | N6 | C18 | 117.2° | 120.0° |
| N6 | C1 | C2 | 122.4° | 109.5° |
| N6 | C1 | H1 | 105.7° | 109.4° |
| N6 | C18 | H6 | 109.5° | 109.5° |
| N6 | C18 | H7 | 109.5° | 109.5° |
| N6 | C18 | H8 | 109.5° | 109.5° |
| C1 | C2 | N4 | 112.2° | 120.0° |
| C1 | C2 | O3 | 125.7° | 120.0° |
| C2 | C1 | H1 | 105.3° | 109.5° |
| C15 | C10 | C11 | 119.6° | 120.0° |
| C10 | C15 | C14 | 120.3° | 120.0° |
| C10 | C15 | H5 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | H3 | 120.0° | 120.0° |
| N4 | C2 | O3 | 122.0° | 120.0° |
| C2 | N4 | O5 | 125.9° | 120.0° |
| C2 | N4 | H12 | 117.0° | 120.0° |
| N4 | O5 | H2 | 109.5° | 113.9° |
| O5 | N4 | H12 | 117.1° | 120.0° |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C15 | C14 | H4 | 120.2° | 120.0° |
| C14 | C15 | H5 | 119.8° | 120.0° |
| C11 | C12 | C13 | 119.2° | 120.0° |
| C11 | C12 | C17 | 121.3° | 120.0° |
| C12 | C11 | H3 | 120.0° | 120.0° |
| C14 | C13 | C12 | 121.3° | 119.9° |
| C14 | C13 | F16 | 119.1° | 120.0° |
| C13 | C14 | H4 | 120.2° | 120.0° |
| C13 | C12 | C17 | 119.5° | 120.0° |
| C12 | C13 | F16 | 119.6° | 120.0° |
| C12 | C17 | H13 | 109.5° | 109.5° |
| C12 | C17 | H14 | 109.5° | 109.4° |
| C12 | C17 | H15 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.4° |
| H6 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.4° | 109.4° |
| H9 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.4° | 109.5° |
| H13 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | S7 | O8 | N6 | 122.0° | 123.0° |
| O9 | S7 | O8 | C10 | 117.5° | 122.9° |
| O9 | S7 | N6 | C10 | 119.5° | 113.5° |
| O9 | S7 | N6 | C1 | 32.3° | 23.5° |
| O9 | S7 | N6 | C18 | 146.1° | 156.5° |
| O9 | S7 | C10 | C15 | 22.2° | 156.4° |
| O9 | S7 | C10 | C11 | 158.3° | 23.8° |
| O8 | S7 | N6 | C10 | 119.5° | 113.5° |
| O8 | S7 | N6 | C1 | 153.3° | 156.5° |
| O8 | S7 | N6 | C18 | 25.1° | 23.5° |
| O8 | S7 | C10 | C15 | 138.3° | 23.5° |
| O8 | S7 | C10 | C11 | 42.2° | 156.7° |
| C28 | C1 | N6 | S7 | 143.9° | 120.0° |
| C28 | C1 | N6 | C2 | 126.3° | 120.0° |
| C28 | C1 | N6 | H1 | 113.6° | 119.9° |
| C28 | C1 | N6 | C18 | 34.6° | 60.0° |
| C28 | C1 | C2 | H1 | 111.3° | 120.1° |
| C28 | C1 | C2 | N4 | 111.0° | 60.0° |
| C28 | C1 | C2 | O3 | 66.2° | 120.0° |
| C1 | C28 | H9 | H10 | 120.0° | 119.9° |
| C1 | C28 | H9 | H11 | 120.0° | 120.0° |
| C1 | C28 | H10 | H11 | 120.0° | 120.0° |
| S7 | N6 | C1 | C18 | 178.4° | 179.9° |
| S7 | N6 | C1 | C2 | 89.8° | 119.9° |
| N6 | S7 | C10 | C15 | 97.2° | 90.0° |
| N6 | S7 | C10 | C11 | 82.4° | 89.7° |
| S7 | N6 | C1 | H1 | 30.3° | 0.1° |
| S7 | N6 | C18 | H6 | 180.0° | 90.0° |
| S7 | N6 | C18 | H7 | 60.0° | 30.0° |
| S7 | N6 | C18 | H8 | 60.0° | 150.0° |
| C10 | S7 | N6 | C1 | 87.2° | 90.1° |
| C10 | S7 | N6 | C18 | 94.4° | 90.0° |
| S7 | C10 | C15 | C11 | 179.5° | 179.8° |
| S7 | C10 | C15 | C14 | 179.5° | 179.7° |
| S7 | C10 | C11 | C12 | 179.5° | 179.7° |
| S7 | C10 | C11 | H3 | 0.5° | 0.3° |
| S7 | C10 | C15 | H5 | 0.6° | 0.2° |
| N6 | C1 | C2 | H1 | 120.3° | 119.9° |
| N6 | C1 | C2 | N4 | 120.6° | 180.0° |
| N6 | C1 | C2 | O3 | 62.1° | 0.0° |
| C1 | N6 | C18 | H6 | 1.5° | 90.0° |
| C1 | N6 | C18 | H7 | 121.5° | 150.1° |
| C1 | N6 | C18 | H8 | 118.6° | 30.0° |
| N6 | C1 | C28 | H9 | 180.0° | 180.0° |
| N6 | C1 | C28 | H10 | 60.0° | 60.1° |
| N6 | C1 | C28 | H11 | 60.0° | 60.0° |
| C18 | N6 | C1 | C2 | 91.7° | 60.0° |
| C18 | N6 | C1 | H1 | 148.2° | 180.0° |
| N6 | C18 | H6 | H7 | 120.0° | 120.0° |
| N6 | C18 | H6 | H8 | 120.0° | 120.0° |
| N6 | C18 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | N4 | O3 | 177.4° | 180.0° |
| C1 | C2 | N4 | O5 | 179.5° | 180.0° |
| C2 | C1 | C28 | H9 | 45.1° | 60.0° |
| C2 | C1 | C28 | H10 | 74.9° | 60.0° |
| C2 | C1 | C28 | H11 | 165.1° | 180.0° |
| C1 | C2 | N4 | H12 | 0.5° | 0.0° |
| C10 | C15 | C14 | H5 | 180.0° | 179.9° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C11 | H3 | 180.0° | 180.0° |
| C10 | C15 | C14 | H4 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | C17 | 179.9° | 180.0° |
| C11 | C10 | C15 | H5 | 179.9° | 179.9° |
| C2 | N4 | O5 | H12 | 180.0° | 180.0° |
| N4 | C2 | C1 | H1 | 0.3° | 60.1° |
| C2 | N4 | O5 | H2 | 1.0° | 180.0° |
| O3 | C2 | N4 | O5 | 2.1° | 0.0° |
| O3 | C2 | C1 | H1 | 177.6° | 120.0° |
| O3 | C2 | N4 | H12 | 177.9° | 180.0° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | F16 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | C17 | 179.6° | 179.9° |
| C11 | C12 | C13 | F16 | 179.8° | 180.0° |
| C11 | C12 | C17 | H13 | 89.8° | 90.0° |
| C11 | C12 | C17 | H14 | 150.2° | 150.0° |
| C11 | C12 | C17 | H15 | 30.2° | 30.0° |
| C14 | C13 | C12 | F16 | 179.4° | 180.0° |
| C14 | C13 | C12 | C17 | 180.0° | 180.0° |
| C13 | C14 | C15 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | H3 | 179.8° | 180.0° |
| C12 | C13 | C14 | H4 | 179.7° | 179.9° |
| C13 | C12 | C17 | H13 | 89.8° | 90.0° |
| C13 | C12 | C17 | H14 | 30.2° | 29.9° |
| C13 | C12 | C17 | H15 | 150.2° | 149.9° |
| C17 | C12 | C13 | F16 | 0.6° | 0.1° |
| C17 | C12 | C11 | H3 | 0.2° | 0.0° |
| C12 | C17 | H13 | H14 | 120.0° | 120.0° |
| C12 | C17 | H13 | H15 | 120.0° | 120.0° |
| C12 | C17 | H14 | H15 | 120.0° | 120.0° |
| F16 | C13 | C14 | H4 | 0.3° | 0.0° |
| H1 | C1 | C28 | H9 | 66.2° | 60.1° |
| H1 | C1 | C28 | H10 | 173.8° | 180.0° |
| H1 | C1 | C28 | H11 | 53.8° | 59.9° |
| H2 | O5 | N4 | H12 | 179.0° | 0.0° |
| H4 | C14 | C15 | H5 | 0.0° | 0.0° |
| H6 | C18 | H7 | H8 | 120.0° | 120.0° |
| H9 | C28 | H10 | H11 | 120.0° | 120.0° |
| H13 | C17 | H14 | H15 | 120.0° | 120.0° |
