MC5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C20 | sing | 1.35Å | 1.34Å | |
| N | C14 | sing | 1.32Å | 1.34Å | |
| N | C16 | sing | 1.34Å | 1.33Å | |
| S | C13 | sing | 1.82Å | 1.76Å | |
| S | C16 | sing | 1.77Å | 1.66Å | |
| C1 | C2 | doub | 1.42Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.37Å | |
| O1 | C18 | sing | 1.43Å | 1.43Å | |
| C2 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| O2 | C14 | doub | 1.21Å | 1.22Å | |
| C3 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| O3 | C16 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C12 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.37Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N | HN | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C20 | C17 | 119.4° | 120.1° |
| F | C20 | C19 | 120.5° | 120.0° |
| C14 | N | C16 | 115.6° | 121.3° |
| N | C14 | O2 | 125.4° | 123.1° |
| N | C14 | C13 | 113.1° | 113.8° |
| C14 | N | HN | 122.2° | 119.3° |
| N | C16 | S | 112.7° | 107.6° |
| N | C16 | O3 | 124.8° | 126.2° |
| C16 | N | HN | 122.2° | 119.4° |
| C13 | S | C16 | 94.2° | 94.3° |
| S | C13 | C12 | 112.5° | 110.7° |
| S | C13 | C14 | 103.7° | 103.0° |
| S | C13 | H13 | 111.2° | 110.7° |
| S | C16 | O3 | 122.5° | 126.2° |
| C2 | C1 | C3 | 120.3° | 119.5° |
| C2 | C1 | C4 | 119.7° | 119.3° |
| C1 | C2 | C6 | 120.0° | 119.4° |
| C1 | C2 | C8 | 120.4° | 119.3° |
| C3 | C1 | C4 | 120.0° | 121.2° |
| C1 | C3 | C9 | 119.9° | 119.7° |
| C1 | C3 | H3 | 120.1° | 120.2° |
| C1 | C4 | C5 | 119.8° | 119.7° |
| C1 | C4 | H4 | 120.1° | 120.1° |
| C7 | O1 | C18 | 123.5° | 117.0° |
| O1 | C7 | C6 | 122.4° | 119.5° |
| O1 | C7 | C9 | 117.9° | 119.6° |
| O1 | C18 | C19 | 112.5° | 109.5° |
| O1 | C18 | H18 | 108.5° | 109.5° |
| O1 | C18 | H18A | 108.5° | 109.5° |
| C6 | C2 | C8 | 119.7° | 121.2° |
| C2 | C6 | C7 | 120.1° | 119.6° |
| C2 | C6 | H6 | 120.0° | 120.2° |
| C2 | C8 | C11 | 120.0° | 119.7° |
| C2 | C8 | H8 | 120.0° | 120.2° |
| O2 | C14 | C13 | 121.5° | 123.1° |
| C3 | C9 | C7 | 120.1° | 120.9° |
| C9 | C3 | H3 | 120.1° | 120.1° |
| C3 | C9 | H9 | 120.0° | 119.5° |
| C4 | C5 | C11 | 120.8° | 121.0° |
| C4 | C5 | C12 | 119.6° | 119.5° |
| C5 | C4 | H4 | 120.1° | 120.2° |
| C11 | C5 | C12 | 119.6° | 119.5° |
| C5 | C11 | C8 | 119.4° | 120.9° |
| C5 | C11 | H11 | 120.3° | 119.5° |
| C5 | C12 | C13 | 107.3° | 109.5° |
| C5 | C12 | H12 | 110.2° | 109.5° |
| C5 | C12 | H12A | 110.2° | 109.4° |
| C6 | C7 | C9 | 119.7° | 120.9° |
| C7 | C6 | H6 | 120.0° | 120.2° |
| C7 | C9 | H9 | 120.0° | 119.5° |
| C11 | C8 | H8 | 120.0° | 120.1° |
| C8 | C11 | H11 | 120.3° | 119.5° |
| C15 | C10 | C21 | 120.0° | 120.1° |
| C10 | C15 | C17 | 120.1° | 120.0° |
| C15 | C10 | H10 | 120.0° | 119.9° |
| C10 | C15 | H15 | 120.0° | 120.0° |
| C10 | C21 | C19 | 120.1° | 120.0° |
| C21 | C10 | H10 | 120.0° | 120.0° |
| C10 | C21 | H21 | 120.0° | 120.0° |
| C12 | C13 | C14 | 109.1° | 110.7° |
| C13 | C12 | H12 | 110.2° | 109.5° |
| C13 | C12 | H12A | 110.2° | 109.5° |
| C12 | C13 | H13 | 106.0° | 110.6° |
| C14 | C13 | H13 | 114.5° | 110.9° |
| C15 | C17 | C20 | 119.8° | 120.0° |
| C17 | C15 | H15 | 119.9° | 120.1° |
| C15 | C17 | H17 | 120.1° | 120.0° |
| C17 | C20 | C19 | 120.1° | 119.9° |
| C20 | C17 | H17 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.1° | 120.0° |
| C18 | C19 | C21 | 121.0° | 120.0° |
| C19 | C18 | H18 | 108.5° | 109.4° |
| C19 | C18 | H18A | 108.5° | 109.5° |
| C20 | C19 | C21 | 119.9° | 120.0° |
| C19 | C21 | H21 | 120.0° | 120.0° |
| H12 | C12 | H12A | 108.7° | 109.5° |
| H18 | C18 | H18A | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C20 | C17 | C15 | 179.6° | 180.0° |
| F | C20 | C17 | C19 | 179.9° | 180.0° |
| F | C20 | C19 | C18 | 0.8° | 0.0° |
| F | C20 | C19 | C21 | 179.5° | 180.0° |
| F | C20 | C17 | H17 | 0.4° | 0.1° |
| C14 | N | C16 | HN | 180.0° | 179.8° |
| N | C14 | C13 | S | 8.6° | 0.1° |
| C14 | N | C16 | S | 0.5° | 0.0° |
| N | C14 | O2 | C13 | 178.6° | 179.9° |
| C14 | N | C16 | O3 | 177.9° | 180.0° |
| N | C14 | C13 | C12 | 111.5° | 118.4° |
| N | C14 | C13 | H13 | 129.9° | 118.4° |
| N | C16 | S | C13 | 5.2° | 0.0° |
| N | C16 | S | O3 | 178.4° | 180.0° |
| C16 | N | C14 | O2 | 173.0° | 179.9° |
| C16 | N | C14 | C13 | 5.7° | 0.1° |
| S | C13 | C14 | O2 | 170.1° | 179.9° |
| C13 | S | C16 | O3 | 173.3° | 180.0° |
| S | C13 | C12 | C5 | 79.4° | 66.4° |
| S | C13 | C12 | C14 | 114.5° | 113.6° |
| S | C13 | C12 | H13 | 121.7° | 123.1° |
| S | C13 | C14 | H13 | 121.3° | 118.5° |
| S | C13 | C12 | H12 | 160.6° | 173.5° |
| S | C13 | C12 | H12A | 40.6° | 53.5° |
| C16 | S | C13 | C12 | 110.2° | 118.4° |
| C16 | S | C13 | C14 | 7.5° | 0.0° |
| S | C16 | N | HN | 179.5° | 179.8° |
| C16 | S | C13 | H13 | 131.0° | 118.5° |
| C2 | C1 | C3 | C4 | 179.4° | 179.8° |
| C1 | C2 | C6 | C8 | 179.6° | 179.9° |
| C2 | C1 | C3 | C9 | 0.5° | 0.1° |
| C2 | C1 | C4 | C5 | 0.1° | 0.0° |
| C1 | C2 | C6 | C7 | 0.4° | 0.1° |
| C1 | C2 | C8 | C11 | 0.0° | 0.4° |
| C2 | C1 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C4 | H4 | 179.9° | 180.0° |
| C1 | C2 | C6 | H6 | 179.6° | 180.0° |
| C1 | C2 | C8 | H8 | 180.0° | 180.0° |
| C3 | C1 | C2 | C6 | 0.6° | 0.1° |
| C3 | C1 | C2 | C8 | 179.7° | 180.0° |
| C1 | C3 | C9 | H3 | 180.0° | 179.9° |
| C3 | C1 | C4 | C5 | 179.5° | 179.8° |
| C1 | C3 | C9 | C7 | 0.1° | 0.1° |
| C3 | C1 | C4 | H4 | 0.5° | 0.2° |
| C1 | C3 | C9 | H9 | 179.9° | 180.0° |
| C4 | C1 | C2 | C6 | 180.0° | 179.7° |
| C4 | C1 | C2 | C8 | 0.4° | 0.2° |
| C4 | C1 | C3 | C9 | 179.8° | 179.7° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C11 | 0.5° | 0.0° |
| C1 | C4 | C5 | C12 | 178.7° | 180.0° |
| C4 | C1 | C3 | H3 | 0.1° | 0.2° |
| O1 | C7 | C6 | C2 | 179.9° | 180.0° |
| O1 | C7 | C9 | C3 | 179.7° | 180.0° |
| O1 | C7 | C6 | C9 | 179.9° | 180.0° |
| C7 | O1 | C18 | C19 | 72.1° | 180.0° |
| O1 | C7 | C6 | H6 | 0.2° | 0.1° |
| O1 | C7 | C9 | H9 | 0.3° | 0.0° |
| C7 | O1 | C18 | H18 | 48.0° | 60.0° |
| C7 | O1 | C18 | H18A | 167.9° | 60.0° |
| C18 | O1 | C7 | C6 | 15.7° | 180.0° |
| C18 | O1 | C7 | C9 | 164.1° | 0.0° |
| O1 | C18 | C19 | H18 | 120.0° | 120.0° |
| O1 | C18 | C19 | H18A | 120.0° | 120.0° |
| O1 | C18 | C19 | C20 | 154.9° | 180.0° |
| O1 | C18 | C19 | C21 | 26.4° | 0.0° |
| O1 | C18 | H18 | H18A | 118.7° | 120.0° |
| C2 | C6 | C7 | H6 | 180.0° | 179.9° |
| C2 | C6 | C7 | C9 | 0.0° | 0.1° |
| C6 | C2 | C8 | C11 | 179.6° | 179.5° |
| C6 | C2 | C8 | H8 | 0.4° | 0.1° |
| C2 | C8 | C11 | C5 | 0.6° | 0.5° |
| C8 | C2 | C6 | C7 | 180.0° | 180.0° |
| C2 | C8 | C11 | H8 | 180.0° | 179.6° |
| C8 | C2 | C6 | H6 | 0.0° | 0.1° |
| C2 | C8 | C11 | H11 | 179.3° | 179.8° |
| O2 | C14 | C13 | C12 | 69.8° | 61.7° |
| O2 | C14 | N | HN | 7.0° | 0.2° |
| O2 | C14 | C13 | H13 | 48.8° | 61.4° |
| C3 | C9 | C7 | C6 | 0.2° | 0.1° |
| C3 | C9 | C7 | H9 | 180.0° | 180.0° |
| O3 | C16 | N | HN | 2.1° | 0.2° |
| C4 | C5 | C11 | C12 | 178.2° | 179.9° |
| C4 | C5 | C11 | C8 | 0.9° | 0.3° |
| C4 | C5 | C12 | C13 | 80.2° | 90.0° |
| C4 | C5 | C11 | H11 | 179.1° | 180.0° |
| C4 | C5 | C12 | H12 | 39.8° | 150.0° |
| C4 | C5 | C12 | H12A | 159.8° | 30.0° |
| C5 | C11 | C8 | H11 | 180.0° | 179.8° |
| C11 | C5 | C12 | C13 | 98.1° | 90.0° |
| C11 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C11 | C8 | H8 | 179.4° | 179.9° |
| C11 | C5 | C12 | H12 | 141.9° | 30.0° |
| C11 | C5 | C12 | H12A | 21.9° | 150.0° |
| C12 | C5 | C11 | C8 | 179.1° | 179.8° |
| C5 | C12 | C13 | H12 | 120.0° | 120.0° |
| C5 | C12 | C13 | H12A | 120.0° | 120.0° |
| C5 | C12 | C13 | C14 | 166.1° | 180.0° |
| C12 | C5 | C4 | H4 | 1.3° | 0.0° |
| C12 | C5 | C11 | H11 | 0.9° | 0.0° |
| C5 | C12 | H12 | H12A | 120.9° | 120.0° |
| C5 | C12 | C13 | H13 | 42.3° | 56.7° |
| C6 | C7 | C9 | H9 | 179.9° | 180.0° |
| C7 | C9 | C3 | H3 | 179.9° | 180.0° |
| C9 | C7 | C6 | H6 | 180.0° | 180.0° |
| C15 | C10 | C21 | H10 | 180.0° | 179.8° |
| C10 | C15 | C17 | H15 | 180.0° | 180.0° |
| C10 | C15 | C17 | C20 | 0.2° | 0.0° |
| C15 | C10 | C21 | C19 | 0.0° | 0.1° |
| C10 | C15 | C17 | H17 | 179.8° | 180.0° |
| C15 | C10 | C21 | H21 | 179.9° | 180.0° |
| C21 | C10 | C15 | C17 | 0.0° | 0.1° |
| C10 | C21 | C19 | C18 | 179.0° | 180.0° |
| C10 | C21 | C19 | C20 | 0.4° | 0.1° |
| C10 | C21 | C19 | H21 | 180.0° | 179.9° |
| C21 | C10 | C15 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 118.6° | 123.1° |
| C13 | C12 | H12 | H12A | 120.9° | 120.0° |
| C13 | C14 | N | HN | 174.3° | 179.7° |
| C14 | C13 | C12 | H12 | 46.1° | 59.9° |
| C14 | C13 | C12 | H12A | 73.9° | 60.1° |
| C15 | C17 | C20 | H17 | 180.0° | 179.9° |
| C15 | C17 | C20 | C19 | 0.5° | 0.0° |
| C17 | C15 | C10 | H10 | 180.0° | 179.8° |
| C17 | C20 | C19 | C18 | 179.3° | 180.0° |
| C17 | C20 | C19 | C21 | 0.6° | 0.0° |
| C20 | C17 | C15 | H15 | 179.8° | 180.0° |
| C18 | C19 | C20 | C21 | 178.7° | 180.0° |
| C19 | C18 | H18 | H18A | 118.7° | 120.0° |
| C18 | C19 | C21 | H21 | 1.0° | 0.1° |
| C19 | C20 | C17 | H17 | 179.5° | 180.0° |
| C20 | C19 | C18 | H18 | 34.9° | 60.0° |
| C20 | C19 | C18 | H18A | 85.1° | 60.0° |
| C20 | C19 | C21 | H21 | 179.6° | 180.0° |
| C19 | C21 | C10 | H10 | 179.9° | 179.8° |
| C21 | C19 | C18 | H18 | 146.5° | 120.0° |
| C21 | C19 | C18 | H18A | 93.6° | 120.0° |
| H3 | C3 | C9 | H9 | 0.1° | 0.0° |
| H8 | C8 | C11 | H11 | 0.6° | 0.2° |
| H10 | C10 | C15 | H15 | 0.0° | 0.2° |
| H10 | C10 | C21 | H21 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 77.7° | 63.3° |
| H12A | C12 | C13 | H13 | 162.3° | 176.6° |
| H15 | C15 | C17 | H17 | 0.2° | 0.1° |
