MRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.79Å | 1.73Å | Aromatic |
| S1 | C5 | sing | 1.74Å | 1.71Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.39Å | 1.36Å | |
| N6 | C7 | sing | 1.35Å | 1.44Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| C7 | O8 | doub | 1.22Å | 1.24Å | |
| C7 | C10 | sing | 1.47Å | 1.54Å | |
| C9 | C10 | doub | 1.40Å | 1.45Å | Aromatic |
| C9 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | N23 | sing | 1.39Å | 1.34Å | |
| C10 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | S16 | sing | 1.76Å | 1.77Å | |
| C13 | F14 | sing | 1.35Å | 1.36Å | |
| C13 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| S16 | C18 | sing | 1.76Å | 1.76Å | |
| N17 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| N17 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | C22 | sing | 1.47Å | 1.48Å | |
| C18 | N19 | doub | 1.31Å | 1.38Å | Aromatic |
| N19 | C20 | sing | 1.34Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.34Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| N23 | H231 | sing | 0.97Å | 1.02Å | |
| N23 | H232 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 90.2° | 97.5° |
| S1 | C2 | C3 | 109.7° | 100.7° |
| S1 | C2 | H2 | 134.6° | 129.6° |
| S1 | C5 | N4 | 113.7° | 102.2° |
| S1 | C5 | N6 | 125.4° | 128.9° |
| C3 | C2 | H2 | 115.6° | 129.7° |
| C2 | C3 | N4 | 115.4° | 118.4° |
| C2 | C3 | H3 | 122.0° | 120.7° |
| N4 | C3 | H3 | 122.6° | 120.8° |
| C3 | N4 | C5 | 110.9° | 121.2° |
| N4 | C5 | N6 | 120.8° | 128.9° |
| C5 | N6 | C7 | 128.2° | 120.0° |
| C5 | N6 | HN6 | 112.8° | 120.0° |
| C7 | N6 | HN6 | 119.0° | 120.0° |
| N6 | C7 | O8 | 121.3° | 120.0° |
| N6 | C7 | C10 | 118.8° | 120.0° |
| O8 | C7 | C10 | 119.9° | 120.0° |
| C7 | C10 | C9 | 127.9° | 120.1° |
| C7 | C10 | C11 | 114.5° | 120.1° |
| C10 | C9 | C15 | 120.3° | 119.8° |
| C10 | C9 | N23 | 123.3° | 120.1° |
| C9 | C10 | C11 | 117.5° | 119.8° |
| C15 | C9 | N23 | 116.4° | 120.1° |
| C9 | C15 | C13 | 121.1° | 120.1° |
| C9 | C15 | H15 | 119.5° | 119.9° |
| C9 | N23 | H231 | 107.3° | 120.0° |
| C9 | N23 | H232 | 123.3° | 120.0° |
| C10 | C11 | C12 | 121.4° | 119.8° |
| C10 | C11 | H11 | 120.5° | 120.2° |
| C12 | C11 | H11 | 118.1° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | S16 | 116.9° | 119.9° |
| C13 | C12 | S16 | 122.9° | 119.9° |
| C12 | C13 | F14 | 122.1° | 119.8° |
| C12 | C13 | C15 | 119.5° | 120.4° |
| C12 | S16 | C18 | 113.6° | 100.0° |
| F14 | C13 | C15 | 118.3° | 119.8° |
| C13 | C15 | H15 | 119.5° | 120.0° |
| S16 | C18 | N17 | 118.5° | 125.8° |
| S16 | C18 | N19 | 121.8° | 125.8° |
| C18 | N17 | C21 | 99.3° | 107.0° |
| C18 | N17 | C22 | 130.4° | 126.5° |
| N17 | C18 | N19 | 119.7° | 108.4° |
| C21 | N17 | C22 | 130.3° | 126.5° |
| N17 | C21 | C20 | 110.6° | 107.0° |
| N17 | C21 | H21 | 124.4° | 126.5° |
| N17 | C22 | H221 | 105.0° | 109.4° |
| N17 | C22 | H222 | 130.4° | 109.4° |
| N17 | C22 | H223 | 104.9° | 109.5° |
| C18 | N19 | C20 | 99.1° | 109.3° |
| N19 | C20 | C21 | 111.4° | 108.3° |
| N19 | C20 | H20 | 124.0° | 125.8° |
| C21 | C20 | H20 | 124.7° | 125.9° |
| C20 | C21 | H21 | 125.0° | 126.5° |
| H221 | C22 | H222 | 104.9° | 109.5° |
| H221 | C22 | H223 | 104.2° | 109.5° |
| H222 | C22 | H223 | 104.9° | 109.5° |
| H231 | N23 | H232 | 107.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H2 | 180.0° | 179.9° |
| S1 | C2 | C3 | N4 | 0.0° | 0.4° |
| S1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | S1 | C5 | N4 | 0.0° | 0.2° |
| C2 | S1 | C5 | N6 | 179.5° | 180.0° |
| C5 | S1 | C2 | C3 | 0.0° | 0.1° |
| C5 | S1 | C2 | H2 | 180.0° | 179.9° |
| S1 | C5 | N4 | C3 | 0.0° | 0.5° |
| S1 | C5 | N4 | N6 | 179.6° | 179.8° |
| S1 | C5 | N6 | C7 | 4.4° | 179.9° |
| S1 | C5 | N6 | HN6 | 175.6° | 0.0° |
| C2 | C3 | N4 | H3 | 180.0° | 179.6° |
| C2 | C3 | N4 | C5 | 0.0° | 0.7° |
| H2 | C2 | C3 | N4 | 180.0° | 179.7° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | N4 | C5 | N6 | 179.5° | 179.7° |
| H3 | C3 | N4 | C5 | 180.0° | 179.7° |
| N4 | C5 | N6 | C7 | 176.1° | 0.3° |
| N4 | C5 | N6 | HN6 | 3.9° | 179.7° |
| C5 | N6 | C7 | HN6 | 180.0° | 179.9° |
| C5 | N6 | C7 | O8 | 0.3° | 0.1° |
| C5 | N6 | C7 | C10 | 179.0° | 180.0° |
| N6 | C7 | O8 | C10 | 179.4° | 179.9° |
| N6 | C7 | C10 | C9 | 155.7° | 174.3° |
| N6 | C7 | C10 | C11 | 24.9° | 5.7° |
| HN6 | N6 | C7 | O8 | 179.7° | 180.0° |
| HN6 | N6 | C7 | C10 | 0.9° | 0.1° |
| O8 | C7 | C10 | C9 | 24.9° | 5.8° |
| O8 | C7 | C10 | C11 | 154.4° | 174.2° |
| C7 | C10 | C9 | C11 | 179.3° | 180.0° |
| C7 | C10 | C9 | C15 | 179.7° | 180.0° |
| C7 | C10 | C9 | N23 | 0.4° | 0.0° |
| C7 | C10 | C11 | C12 | 179.7° | 180.0° |
| C7 | C10 | C11 | H11 | 0.4° | 0.0° |
| C10 | C9 | C15 | N23 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C15 | C13 | 0.2° | 0.3° |
| C10 | C9 | C15 | H15 | 179.8° | 180.0° |
| C10 | C9 | N23 | H231 | 54.7° | 154.9° |
| C10 | C9 | N23 | H232 | 180.0° | 25.2° |
| C15 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C15 | C13 | C12 | 0.0° | 0.5° |
| C9 | C15 | C13 | F14 | 179.9° | 180.0° |
| C9 | C15 | C13 | H15 | 180.0° | 179.7° |
| C15 | C9 | N23 | H231 | 125.4° | 25.1° |
| C15 | C9 | N23 | H232 | 0.1° | 154.8° |
| N23 | C9 | C10 | C11 | 179.7° | 180.0° |
| N23 | C9 | C15 | C13 | 179.9° | 179.7° |
| N23 | C9 | C15 | H15 | 0.1° | 0.0° |
| C9 | N23 | H231 | H232 | 134.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | S16 | 179.7° | 179.9° |
| C11 | C12 | C13 | S16 | 179.7° | 179.7° |
| C11 | C12 | C13 | F14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 0.2° | 0.5° |
| C11 | C12 | S16 | C18 | 148.2° | 105.3° |
| H11 | C11 | C12 | C13 | 180.0° | 179.7° |
| H11 | C11 | C12 | S16 | 0.3° | 0.1° |
| C12 | C13 | F14 | C15 | 179.8° | 179.5° |
| C12 | C13 | C15 | H15 | 180.0° | 179.8° |
| C13 | C12 | S16 | C18 | 32.1° | 75.1° |
| S16 | C12 | C13 | F14 | 0.3° | 0.3° |
| S16 | C12 | C13 | C15 | 179.5° | 179.8° |
| C12 | S16 | C18 | N17 | 97.0° | 174.5° |
| C12 | S16 | C18 | N19 | 83.0° | 5.2° |
| F14 | C13 | C15 | H15 | 0.1° | 0.3° |
| S16 | C18 | N17 | N19 | 179.9° | 179.7° |
| S16 | C18 | N17 | C21 | 179.9° | 179.9° |
| S16 | C18 | N17 | C22 | 0.1° | 0.2° |
| S16 | C18 | N19 | C20 | 179.9° | 179.9° |
| C18 | N17 | C21 | C22 | 180.0° | 179.8° |
| N17 | C18 | N19 | C20 | 0.1° | 0.4° |
| C18 | N17 | C21 | C20 | 0.0° | 0.2° |
| C18 | N17 | C21 | H21 | 180.0° | 179.8° |
| C18 | N17 | C22 | H221 | 54.8° | 90.3° |
| C18 | N17 | C22 | H222 | 180.0° | 29.7° |
| C18 | N17 | C22 | H223 | 54.7° | 149.7° |
| C21 | N17 | C18 | N19 | 0.0° | 0.4° |
| N17 | C21 | C20 | N19 | 0.1° | 0.0° |
| N17 | C21 | C20 | H21 | 180.0° | 180.0° |
| N17 | C21 | C20 | H20 | 179.9° | 179.9° |
| C21 | N17 | C22 | H221 | 125.3° | 90.0° |
| C21 | N17 | C22 | H222 | 0.0° | 150.0° |
| C21 | N17 | C22 | H223 | 125.2° | 30.0° |
| C22 | N17 | C18 | N19 | 180.0° | 179.9° |
| C22 | N17 | C21 | C20 | 180.0° | 180.0° |
| C22 | N17 | C21 | H21 | 0.0° | 0.0° |
| N17 | C22 | H221 | H222 | 140.0° | 120.0° |
| N17 | C22 | H221 | H223 | 110.0° | 120.0° |
| N17 | C22 | H222 | H223 | 125.3° | 120.0° |
| C18 | N19 | C20 | C21 | 0.1° | 0.3° |
| C18 | N19 | C20 | H20 | 179.9° | 179.8° |
| N19 | C20 | C21 | H20 | 180.0° | 179.9° |
| N19 | C20 | C21 | H21 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H221 | C22 | H222 | H223 | 109.5° | 120.1° |
