QK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| S9 | C5 | sing | 1.76Å | 1.68Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| S9 | C8 | sing | 1.76Å | 1.70Å | Aromatic |
| C8 | N10 | sing | 1.39Å | 1.35Å | |
| C8 | N7 | doub | 1.29Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| CL20 | C17 | sing | 1.74Å | 1.74Å | |
| C17 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | F31 | sing | 1.35Å | 1.35Å | |
| O14 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N10 | sing | 1.35Å | 1.34Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | C1 | sing | 1.48Å | 1.40Å | Aromatic |
| C11 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N21 | C16 | sing | 1.40Å | 1.34Å | |
| S22 | N21 | sing | 1.66Å | 1.64Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| O24 | S22 | doub | 1.42Å | 1.50Å | |
| O23 | S22 | doub | 1.42Å | 1.50Å | |
| S22 | C25 | sing | 1.76Å | 1.74Å | |
| C25 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 117.7° | 118.5° |
| C5 | C4 | N7 | 114.3° | 112.9° |
| C4 | C5 | C6 | 121.5° | 120.4° |
| C4 | C5 | S9 | 106.3° | 108.4° |
| C3 | C4 | N7 | 128.0° | 128.6° |
| C4 | C3 | C2 | 120.9° | 120.7° |
| C4 | C3 | H3 | 119.5° | 119.6° |
| C4 | N7 | C8 | 115.6° | 118.0° |
| C6 | C5 | S9 | 132.2° | 131.2° |
| C5 | C6 | C1 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | S9 | C8 | 95.7° | 90.4° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C6 | C1 | C2 | 118.6° | 119.7° |
| C6 | C1 | C11 | 122.2° | 120.2° |
| S9 | C8 | N10 | 128.9° | 124.8° |
| S9 | C8 | N7 | 108.0° | 110.4° |
| N10 | C8 | N7 | 123.1° | 124.9° |
| C8 | N10 | C12 | 127.3° | 120.0° |
| C8 | N10 | HN10 | 116.4° | 120.0° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.4° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C13 | C12 | O14 | 119.8° | 120.0° |
| C13 | C12 | N10 | 114.4° | 120.0° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| C16 | C15 | C11 | 120.0° | 118.3° |
| C16 | C15 | H15 | 120.0° | 120.8° |
| C15 | C16 | C17 | 118.3° | 119.1° |
| C15 | C16 | N21 | 122.5° | 120.5° |
| C11 | C15 | H15 | 120.0° | 120.9° |
| C15 | C11 | C1 | 120.6° | 120.5° |
| C15 | C11 | C19 | 118.1° | 119.1° |
| C16 | C17 | CL20 | 120.6° | 119.5° |
| C16 | C17 | N18 | 120.3° | 120.9° |
| C17 | C16 | N21 | 119.1° | 120.5° |
| CL20 | C17 | N18 | 119.1° | 119.6° |
| C17 | N18 | C19 | 121.9° | 121.9° |
| C25 | C26 | C27 | 119.5° | 120.1° |
| C25 | C26 | H26 | 120.2° | 120.0° |
| C26 | C25 | S22 | 119.1° | 120.0° |
| C26 | C25 | C30 | 120.8° | 120.0° |
| C27 | C26 | H26 | 120.2° | 119.9° |
| C26 | C27 | C28 | 119.8° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.0° |
| C29 | C28 | C27 | 120.7° | 119.9° |
| C29 | C28 | F31 | 119.8° | 120.0° |
| C28 | C29 | C30 | 119.5° | 120.0° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C27 | C28 | F31 | 119.5° | 120.0° |
| C28 | C27 | H27 | 120.1° | 120.0° |
| O14 | C12 | N10 | 125.8° | 120.0° |
| C12 | N10 | HN10 | 116.3° | 120.0° |
| C2 | C3 | H3 | 119.6° | 119.6° |
| C3 | C2 | C1 | 121.4° | 120.6° |
| C3 | C2 | H2 | 119.3° | 119.7° |
| C1 | C2 | H2 | 119.3° | 119.7° |
| C2 | C1 | C11 | 119.1° | 120.1° |
| C1 | C11 | C19 | 121.1° | 120.4° |
| C11 | C19 | N18 | 121.3° | 120.7° |
| C11 | C19 | H19 | 119.3° | 119.7° |
| N18 | C19 | H19 | 119.4° | 119.6° |
| C16 | N21 | S22 | 125.7° | 120.0° |
| C16 | N21 | HN21 | 104.4° | 120.0° |
| S22 | N21 | HN21 | 104.4° | 120.0° |
| N21 | S22 | O24 | 108.6° | 106.4° |
| N21 | S22 | O23 | 111.0° | 106.4° |
| N21 | S22 | C25 | 109.2° | 107.2° |
| O24 | S22 | O23 | 109.8° | 123.2° |
| O24 | S22 | C25 | 108.5° | 106.4° |
| O23 | S22 | C25 | 109.8° | 106.4° |
| S22 | C25 | C30 | 120.0° | 120.0° |
| C25 | C30 | C29 | 119.6° | 120.0° |
| C25 | C30 | H30 | 120.2° | 120.0° |
| C30 | C29 | H29 | 120.2° | 119.9° |
| C29 | C30 | H30 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | N7 | 180.0° | 179.7° |
| C4 | C5 | C6 | S9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C4 | C5 | S9 | C8 | 0.2° | 0.1° |
| C5 | C4 | N7 | C8 | 0.2° | 0.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.4° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | S9 | 180.0° | 180.0° |
| C3 | C4 | N7 | C8 | 179.7° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.7° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| N7 | C4 | C5 | C6 | 180.0° | 179.7° |
| N7 | C4 | C5 | S9 | 0.1° | 0.2° |
| C4 | N7 | C8 | S9 | 0.4° | 0.2° |
| C4 | N7 | C8 | N10 | 179.4° | 179.9° |
| N7 | C4 | C3 | C2 | 179.9° | 180.0° |
| N7 | C4 | C3 | H3 | 0.1° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | S9 | C8 | 179.8° | 179.9° |
| C5 | C6 | C1 | C2 | 0.9° | 0.3° |
| C5 | C6 | C1 | C11 | 178.2° | 180.0° |
| S9 | C5 | C6 | C1 | 179.6° | 180.0° |
| S9 | C5 | C6 | H6 | 0.5° | 0.0° |
| C5 | S9 | C8 | N10 | 179.3° | 179.8° |
| C5 | S9 | C8 | N7 | 0.4° | 0.0° |
| C6 | C1 | C11 | C15 | 30.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.7° |
| C6 | C1 | C2 | C11 | 177.4° | 179.7° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C6 | C1 | C11 | C19 | 153.6° | 0.1° |
| H6 | C6 | C1 | C2 | 179.1° | 179.7° |
| H6 | C6 | C1 | C11 | 1.8° | 0.0° |
| S9 | C8 | N10 | N7 | 178.9° | 179.8° |
| S9 | C8 | N10 | C12 | 5.0° | 179.8° |
| S9 | C8 | N10 | HN10 | 175.0° | 0.2° |
| C8 | N10 | C12 | C13 | 179.0° | 180.0° |
| C8 | N10 | C12 | O14 | 1.4° | 0.0° |
| C8 | N10 | C12 | HN10 | 180.0° | 180.0° |
| N7 | C8 | N10 | C12 | 173.9° | 0.0° |
| N7 | C8 | N10 | HN10 | 6.2° | 180.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C12 | O14 | N10 | 179.6° | 179.9° |
| C13 | C12 | N10 | HN10 | 1.1° | 0.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.1° |
| H13 | C13 | C12 | O14 | 0.0° | 180.0° |
| H13 | C13 | C12 | N10 | 179.6° | 0.0° |
| H13A | C13 | C12 | O14 | 120.0° | 60.0° |
| H13A | C13 | C12 | N10 | 60.4° | 120.0° |
| H13B | C13 | C12 | O14 | 120.0° | 59.9° |
| H13B | C13 | C12 | N10 | 59.6° | 120.0° |
| C16 | C15 | C11 | H15 | 180.0° | 179.8° |
| C15 | C16 | C17 | N21 | 179.2° | 179.6° |
| C15 | C16 | C17 | CL20 | 179.7° | 179.8° |
| C15 | C16 | C17 | N18 | 0.5° | 0.5° |
| C16 | C15 | C11 | C1 | 178.6° | 179.7° |
| C16 | C15 | C11 | C19 | 2.0° | 0.2° |
| C15 | C16 | N21 | S22 | 18.0° | 35.1° |
| C15 | C16 | N21 | HN21 | 138.0° | 145.0° |
| C11 | C15 | C16 | C17 | 1.4° | 0.4° |
| C15 | C11 | C1 | C2 | 147.3° | 0.3° |
| C15 | C11 | C1 | C19 | 176.4° | 179.9° |
| C15 | C11 | C19 | N18 | 1.9° | 0.1° |
| C15 | C11 | C19 | H19 | 178.1° | 180.0° |
| C11 | C15 | C16 | N21 | 179.5° | 180.0° |
| H15 | C15 | C16 | C17 | 178.6° | 179.7° |
| H15 | C15 | C11 | C1 | 1.4° | 0.1° |
| H15 | C15 | C11 | C19 | 177.9° | 180.0° |
| H15 | C15 | C16 | N21 | 0.6° | 0.1° |
| C16 | C17 | CL20 | N18 | 179.8° | 179.8° |
| C16 | C17 | N18 | C19 | 0.3° | 0.2° |
| C17 | C16 | N21 | S22 | 162.8° | 144.5° |
| C17 | C16 | N21 | HN21 | 42.8° | 35.4° |
| CL20 | C17 | N18 | C19 | 179.9° | 180.0° |
| CL20 | C17 | C16 | N21 | 0.5° | 0.2° |
| C17 | N18 | C19 | C11 | 1.0° | 0.0° |
| C17 | N18 | C19 | H19 | 179.0° | 180.0° |
| N18 | C17 | C16 | N21 | 179.7° | 179.9° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C25 | C26 | C27 | C28 | 0.1° | 0.3° |
| C26 | C25 | S22 | N21 | 52.0° | 90.0° |
| C26 | C25 | S22 | O24 | 66.2° | 156.5° |
| C26 | C25 | S22 | O23 | 173.8° | 23.5° |
| C26 | C25 | S22 | C30 | 179.7° | 180.0° |
| C25 | C26 | C27 | H27 | 179.9° | 179.8° |
| C26 | C25 | C30 | C29 | 0.1° | 0.0° |
| C26 | C25 | C30 | H30 | 179.9° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.6° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | F31 | 179.9° | 180.0° |
| C27 | C26 | C25 | S22 | 179.7° | 180.0° |
| C27 | C26 | C25 | C30 | 0.0° | 0.0° |
| H26 | C26 | C27 | C28 | 179.9° | 179.9° |
| H26 | C26 | C25 | S22 | 0.2° | 0.3° |
| H26 | C26 | C25 | C30 | 180.0° | 179.7° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| C29 | C28 | C27 | F31 | 180.0° | 179.4° |
| C28 | C29 | C30 | C25 | 0.1° | 0.2° |
| C29 | C28 | C27 | H27 | 179.9° | 179.5° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | H30 | 179.9° | 179.7° |
| C27 | C28 | C29 | C30 | 0.0° | 0.6° |
| C27 | C28 | C29 | H29 | 180.0° | 179.4° |
| F31 | C28 | C27 | H27 | 0.1° | 0.1° |
| F31 | C28 | C29 | C30 | 180.0° | 180.0° |
| F31 | C28 | C29 | H29 | 0.0° | 0.0° |
| O14 | C12 | N10 | HN10 | 178.5° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.4° |
| C3 | C2 | C1 | C11 | 178.3° | 179.6° |
| H3 | C3 | C2 | C1 | 179.6° | 179.4° |
| H3 | C3 | C2 | H2 | 0.5° | 0.0° |
| C2 | C1 | C11 | C19 | 29.2° | 179.6° |
| H2 | C2 | C1 | C11 | 1.7° | 0.3° |
| C1 | C11 | C19 | N18 | 178.4° | 180.0° |
| C1 | C11 | C19 | H19 | 1.6° | 0.1° |
| C11 | C19 | N18 | H19 | 180.0° | 179.9° |
| C16 | N21 | S22 | HN21 | 120.0° | 179.9° |
| C16 | N21 | S22 | O24 | 177.6° | 48.6° |
| C16 | N21 | S22 | O23 | 61.7° | 178.5° |
| C16 | N21 | S22 | C25 | 59.4° | 64.9° |
| N21 | S22 | O24 | O23 | 121.5° | 122.9° |
| N21 | S22 | O24 | C25 | 118.6° | 114.1° |
| N21 | S22 | O23 | C25 | 120.8° | 114.1° |
| N21 | S22 | C25 | C30 | 127.7° | 90.0° |
| HN21 | N21 | S22 | O24 | 57.6° | 131.5° |
| HN21 | N21 | S22 | O23 | 178.3° | 1.4° |
| HN21 | N21 | S22 | C25 | 60.6° | 114.9° |
| O24 | S22 | O23 | C25 | 119.2° | 123.0° |
| O24 | S22 | C25 | C30 | 114.1° | 23.5° |
| O23 | S22 | C25 | C30 | 5.9° | 156.5° |
| S22 | C25 | C30 | C29 | 179.6° | 180.0° |
| S22 | C25 | C30 | H30 | 0.4° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 180.0° |
| C25 | C30 | C29 | H29 | 179.9° | 179.7° |
| H29 | C29 | C30 | H30 | 0.1° | 0.3° |
