MA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | S | sing | 1.75Å | 1.61Å | |
| C5 | C32 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C10 | N31 | sing | 1.35Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.44Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.54Å | 1.52Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C17 | C16 | sing | 1.52Å | 1.48Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | F22 | sing | 1.34Å | 1.33Å | |
| C24 | F25 | sing | 1.34Å | 1.34Å | |
| C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C28 | sing | 1.54Å | 1.52Å | |
| C26 | C16 | sing | 1.55Å | 1.52Å | |
| C26 | N27 | sing | 1.47Å | 1.45Å | |
| C26 | H26 | sing | 1.10Å | 1.10Å | |
| C28 | N | sing | 1.47Å | 1.47Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C28 | H282 | sing | 1.10Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | F | sing | 1.34Å | 1.34Å | |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C14 | N | sing | 1.47Å | 1.46Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| N27 | H271 | sing | 0.99Å | 1.00Å | |
| N27 | H272 | sing | 0.99Å | 1.00Å | |
| N | C12 | sing | 1.40Å | 1.39Å | |
| C12 | N29 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N29 | C30 | sing | 1.35Å | 1.35Å | Aromatic |
| C30 | N31 | doub | 1.35Å | 1.34Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C9 | C32 | sing | 1.40Å | 1.38Å | Aromatic |
| C32 | H32 | sing | 1.09Å | 1.08Å | |
| S | C | sing | 1.78Å | 1.68Å | |
| S | O4 | doub | 1.46Å | 1.45Å | |
| S | O | doub | 1.46Å | 1.45Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C5 | C32 | 116.4° | 120.0° |
| S | C5 | C6 | 124.7° | 120.0° |
| C5 | S | C | 108.3° | 104.4° |
| C5 | S | O4 | 109.1° | 109.0° |
| C5 | S | O | 109.3° | 108.0° |
| C32 | C5 | C6 | 118.8° | 120.0° |
| C5 | C32 | C9 | 121.1° | 120.1° |
| C5 | C32 | H32 | 119.5° | 119.8° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.6° |
| C7 | C6 | H6 | 119.9° | 119.4° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C8 | C7 | H7 | 119.8° | 120.0° |
| C7 | C8 | C9 | 118.2° | 120.1° |
| C7 | C8 | H8 | 120.9° | 119.1° |
| C9 | C8 | H8 | 120.9° | 120.7° |
| C8 | C9 | C10 | 125.3° | 120.1° |
| C8 | C9 | C32 | 121.3° | 119.7° |
| N31 | C10 | C9 | 115.5° | 115.1° |
| N31 | C10 | C11 | 121.6° | 123.8° |
| C10 | N31 | C30 | 121.3° | 114.9° |
| C9 | C10 | C11 | 122.9° | 121.1° |
| C10 | C9 | C32 | 113.3° | 120.2° |
| C10 | C11 | C12 | 116.2° | 116.8° |
| C10 | C11 | H11 | 121.9° | 122.2° |
| C14 | C15 | C16 | 106.5° | 111.8° |
| C14 | C15 | H151 | 110.5° | 109.3° |
| C14 | C15 | H152 | 111.1° | 109.3° |
| C15 | C14 | N | 106.1° | 110.3° |
| C15 | C14 | H141 | 110.6° | 110.5° |
| C15 | C14 | H142 | 111.3° | 108.7° |
| C16 | C15 | H151 | 110.5° | 109.5° |
| C16 | C15 | H152 | 111.2° | 110.2° |
| C15 | C16 | C17 | 110.4° | 110.5° |
| C15 | C16 | C26 | 108.8° | 109.5° |
| C15 | C16 | H16 | 111.5° | 108.2° |
| H151 | C15 | H152 | 107.2° | 106.6° |
| C16 | C17 | C18 | 121.0° | 119.6° |
| C16 | C17 | C24 | 118.1° | 119.9° |
| C17 | C16 | C26 | 115.3° | 113.5° |
| C17 | C16 | H16 | 104.5° | 105.8° |
| C18 | C17 | C24 | 120.9° | 120.5° |
| C17 | C18 | C19 | 119.7° | 119.7° |
| C17 | C18 | H18 | 120.2° | 120.7° |
| C17 | C24 | F25 | 119.6° | 120.7° |
| C17 | C24 | C23 | 119.4° | 119.7° |
| C19 | C21 | C23 | 121.1° | 120.0° |
| C19 | C21 | F22 | 118.5° | 120.0° |
| C21 | C19 | C18 | 119.8° | 120.0° |
| C21 | C19 | F | 120.2° | 120.0° |
| C23 | C21 | F22 | 120.4° | 120.0° |
| C21 | C23 | C24 | 119.2° | 120.0° |
| C21 | C23 | H23 | 120.4° | 120.0° |
| F25 | C24 | C23 | 121.0° | 119.6° |
| C24 | C23 | H23 | 120.4° | 120.0° |
| C28 | C26 | C16 | 106.5° | 110.9° |
| C28 | C26 | N27 | 110.8° | 109.5° |
| C28 | C26 | H26 | 111.1° | 109.0° |
| C26 | C28 | N | 109.4° | 110.5° |
| C26 | C28 | H281 | 109.5° | 109.0° |
| C26 | C28 | H282 | 109.5° | 111.0° |
| C16 | C26 | N27 | 111.2° | 110.8° |
| C16 | C26 | H26 | 110.8° | 109.0° |
| C26 | C16 | H16 | 106.2° | 109.0° |
| N27 | C26 | H26 | 106.5° | 107.7° |
| C26 | N27 | H271 | 109.5° | 117.8° |
| C26 | N27 | H272 | 109.4° | 117.7° |
| N | C28 | H281 | 109.5° | 110.0° |
| N | C28 | H282 | 109.5° | 109.0° |
| C28 | N | C14 | 125.3° | 116.2° |
| C28 | N | C12 | 120.3° | 117.4° |
| H281 | C28 | H282 | 109.4° | 107.2° |
| C18 | C19 | F | 120.0° | 120.0° |
| C19 | C18 | H18 | 120.2° | 119.5° |
| N | C14 | H141 | 110.6° | 109.6° |
| N | C14 | H142 | 111.4° | 110.3° |
| C14 | N | C12 | 114.4° | 119.5° |
| H141 | C14 | H142 | 106.9° | 107.5° |
| H271 | N27 | H272 | 109.5° | 123.0° |
| N | C12 | N29 | 118.1° | 120.0° |
| N | C12 | C11 | 121.6° | 118.6° |
| N29 | C12 | C11 | 120.3° | 121.4° |
| C12 | N29 | C30 | 121.6° | 116.1° |
| C12 | C11 | H11 | 121.9° | 121.0° |
| N29 | C30 | N31 | 119.0° | 127.0° |
| N29 | C30 | H30 | 120.5° | 116.5° |
| N31 | C30 | H30 | 120.5° | 116.5° |
| C9 | C32 | H32 | 119.4° | 120.1° |
| C | S | O4 | 109.3° | 107.0° |
| C | S | O | 109.9° | 107.9° |
| S | C | H1 | 109.5° | 108.4° |
| S | C | H2 | 109.5° | 108.5° |
| S | C | H3 | 109.5° | 108.4° |
| O4 | S | O | 110.9° | 119.7° |
| H1 | C | H2 | 109.4° | 110.5° |
| H1 | C | H3 | 109.5° | 110.5° |
| H2 | C | H3 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C5 | C32 | C6 | 179.9° | 180.0° |
| S | C5 | C6 | C7 | 179.9° | 180.0° |
| S | C5 | C6 | H6 | 0.1° | 0.0° |
| S | C5 | C32 | C9 | 179.7° | 180.0° |
| S | C5 | C32 | H32 | 0.3° | 0.0° |
| C5 | S | C | O4 | 118.8° | 115.4° |
| C5 | S | C | O | 119.3° | 114.6° |
| C5 | S | O4 | O | 120.5° | 124.8° |
| C5 | S | C | H1 | 179.8° | 7.3° |
| C5 | S | C | H2 | 60.2° | 127.4° |
| C5 | S | C | H3 | 59.8° | 112.6° |
| C32 | C5 | C6 | C7 | 0.2° | 0.0° |
| C32 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C32 | C9 | C8 | 0.5° | 0.0° |
| C5 | C32 | C9 | C10 | 178.6° | 179.9° |
| C5 | C32 | C9 | H32 | 180.0° | 180.0° |
| C32 | C5 | S | C | 50.3° | 90.0° |
| C32 | C5 | S | O4 | 169.2° | 24.0° |
| C32 | C5 | S | O | 69.4° | 155.4° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C32 | C9 | 0.2° | 0.0° |
| C6 | C5 | C32 | H32 | 179.8° | 180.0° |
| C6 | C5 | S | C | 129.8° | 90.0° |
| C6 | C5 | S | O4 | 10.9° | 156.0° |
| C6 | C5 | S | O | 110.6° | 24.6° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| H6 | C6 | C7 | C8 | 179.9° | 180.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 178.4° | 179.9° |
| C7 | C8 | C9 | C32 | 0.5° | 0.0° |
| H7 | C7 | C8 | C9 | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| C8 | C9 | C10 | N31 | 153.6° | 90.0° |
| C8 | C9 | C10 | C32 | 178.0° | 179.9° |
| C8 | C9 | C10 | C11 | 25.8° | 90.1° |
| C8 | C9 | C32 | H32 | 179.4° | 180.0° |
| H8 | C8 | C9 | C10 | 1.6° | 0.0° |
| H8 | C8 | C9 | C32 | 179.5° | 180.0° |
| N31 | C10 | C9 | C11 | 179.4° | 180.0° |
| N31 | C10 | C11 | C12 | 0.2° | 0.0° |
| N31 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | N31 | C30 | N29 | 0.1° | 0.0° |
| C10 | N31 | C30 | H30 | 179.9° | 180.0° |
| N31 | C10 | C9 | C32 | 24.4° | 90.1° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | H11 | 0.4° | 0.1° |
| C9 | C10 | N31 | C30 | 179.7° | 180.0° |
| C10 | C9 | C32 | H32 | 1.4° | 0.1° |
| C10 | C11 | C12 | N | 179.7° | 180.0° |
| C10 | C11 | C12 | N29 | 0.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | N31 | C30 | 0.3° | 0.0° |
| C11 | C10 | C9 | C32 | 156.2° | 89.9° |
| C14 | C15 | C16 | H151 | 120.0° | 121.3° |
| C14 | C15 | C16 | H152 | 121.2° | 121.7° |
| C14 | C15 | H151 | H152 | 121.2° | 118.0° |
| C14 | C15 | C16 | C17 | 159.3° | 178.7° |
| C14 | C15 | C16 | C26 | 73.3° | 55.5° |
| C15 | C14 | N | C28 | 45.6° | 54.4° |
| C14 | C15 | C16 | H16 | 43.6° | 63.3° |
| C15 | C14 | N | H141 | 120.0° | 121.8° |
| C15 | C14 | N | H142 | 121.3° | 120.1° |
| C15 | C14 | H141 | H142 | 121.3° | 118.4° |
| C15 | C14 | N | C12 | 137.1° | 155.2° |
| C16 | C15 | H151 | H152 | 121.3° | 119.2° |
| C15 | C16 | C17 | C26 | 123.7° | 123.5° |
| C15 | C16 | C17 | H16 | 120.1° | 117.0° |
| C15 | C16 | C17 | C18 | 39.6° | 63.1° |
| C15 | C16 | C17 | C24 | 138.0° | 116.9° |
| C15 | C16 | C26 | C28 | 67.4° | 55.1° |
| C15 | C16 | C26 | H16 | 120.2° | 118.3° |
| C15 | C16 | C26 | N27 | 171.8° | 176.9° |
| C15 | C16 | C26 | H26 | 53.6° | 64.9° |
| C16 | C15 | C14 | N | 56.0° | 53.9° |
| C16 | C15 | C14 | H141 | 176.0° | 67.4° |
| C16 | C15 | C14 | H142 | 65.3° | 174.9° |
| H151 | C15 | C16 | C17 | 80.7° | 60.0° |
| H151 | C15 | C16 | C26 | 46.7° | 65.9° |
| H151 | C15 | C16 | H16 | 163.6° | 175.4° |
| H151 | C15 | C14 | N | 64.0° | 67.6° |
| H151 | C15 | C14 | H141 | 56.0° | 171.1° |
| H151 | C15 | C14 | H142 | 174.7° | 53.4° |
| H152 | C15 | C16 | C17 | 38.1° | 57.0° |
| H152 | C15 | C16 | C26 | 165.6° | 177.2° |
| H152 | C15 | C16 | H16 | 77.6° | 58.4° |
| H152 | C15 | C14 | N | 177.2° | 176.1° |
| H152 | C15 | C14 | H141 | 62.8° | 54.8° |
| H152 | C15 | C14 | H142 | 55.9° | 62.9° |
| C16 | C17 | C18 | C24 | 177.5° | 179.9° |
| C16 | C17 | C24 | F25 | 1.9° | 0.1° |
| C16 | C17 | C24 | C23 | 178.9° | 179.9° |
| C17 | C16 | C26 | C28 | 168.0° | 179.2° |
| C17 | C16 | C26 | H16 | 115.2° | 117.7° |
| C17 | C16 | C26 | N27 | 47.2° | 59.0° |
| C17 | C16 | C26 | H26 | 71.0° | 59.2° |
| C16 | C17 | C18 | C19 | 178.4° | 180.0° |
| C16 | C17 | C18 | H18 | 1.6° | 0.0° |
| C17 | C18 | C19 | C21 | 0.2° | 0.1° |
| C18 | C17 | C24 | F25 | 179.5° | 180.0° |
| C18 | C17 | C24 | C23 | 1.3° | 0.0° |
| C18 | C17 | C16 | C26 | 84.2° | 60.5° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | F | 179.7° | 180.0° |
| C18 | C17 | C16 | H16 | 159.6° | 180.0° |
| C17 | C24 | C23 | C21 | 0.8° | 0.0° |
| C17 | C24 | F25 | C23 | 179.1° | 180.0° |
| C24 | C17 | C16 | C26 | 98.2° | 119.6° |
| C17 | C24 | C23 | H23 | 179.2° | 180.0° |
| C24 | C17 | C18 | C19 | 0.8° | 0.0° |
| C24 | C17 | C18 | H18 | 179.2° | 180.0° |
| C24 | C17 | C16 | H16 | 18.0° | 0.1° |
| C19 | C21 | C23 | F22 | 179.8° | 180.0° |
| C19 | C21 | C23 | C24 | 0.2° | 0.0° |
| C19 | C21 | C23 | H23 | 179.8° | 179.9° |
| C21 | C19 | C18 | F | 179.5° | 180.0° |
| C21 | C19 | C18 | H18 | 179.8° | 180.0° |
| C21 | C23 | C24 | F25 | 179.9° | 180.0° |
| C21 | C23 | C24 | H23 | 180.0° | 179.9° |
| C23 | C21 | C19 | C18 | 0.7° | 0.0° |
| C23 | C21 | C19 | F | 179.8° | 180.0° |
| F22 | C21 | C23 | C24 | 179.6° | 180.0° |
| F22 | C21 | C23 | H23 | 0.4° | 0.0° |
| F22 | C21 | C19 | C18 | 179.1° | 180.0° |
| F22 | C21 | C19 | F | 0.4° | 0.0° |
| F25 | C24 | C23 | H23 | 0.1° | 0.0° |
| C28 | C26 | C16 | N27 | 120.8° | 121.8° |
| C28 | C26 | C16 | H26 | 121.0° | 120.0° |
| C28 | C26 | N27 | H26 | 121.0° | 118.4° |
| C26 | C28 | N | H281 | 120.0° | 120.4° |
| C26 | C28 | N | H282 | 120.0° | 122.2° |
| C26 | C28 | H281 | H282 | 120.0° | 120.2° |
| C28 | C26 | C16 | H16 | 52.8° | 63.2° |
| C26 | C28 | N | C14 | 41.7° | 54.7° |
| C28 | C26 | N27 | H271 | 174.8° | 145.5° |
| C28 | C26 | N27 | H272 | 65.2° | 21.1° |
| C26 | C28 | N | C12 | 141.0° | 154.3° |
| C16 | C26 | N27 | H26 | 120.8° | 119.1° |
| C16 | C26 | C28 | N | 47.6° | 53.7° |
| C16 | C26 | C28 | H281 | 72.4° | 174.8° |
| C16 | C26 | C28 | H282 | 167.6° | 67.3° |
| C16 | C26 | N27 | H271 | 66.9° | 91.9° |
| C16 | C26 | N27 | H272 | 53.1° | 101.5° |
| N27 | C26 | C28 | N | 168.6° | 176.3° |
| N27 | C26 | C28 | H281 | 48.6° | 62.7° |
| N27 | C26 | C28 | H282 | 71.4° | 55.2° |
| N27 | C26 | C16 | H16 | 68.0° | 58.6° |
| C26 | N27 | H271 | H272 | 120.0° | 165.8° |
| H26 | C26 | C28 | N | 73.2° | 66.2° |
| H26 | C26 | C28 | H281 | 166.8° | 54.8° |
| H26 | C26 | C28 | H282 | 46.8° | 172.7° |
| H26 | C26 | C16 | H16 | 173.8° | 176.9° |
| H26 | C26 | N27 | H271 | 53.8° | 27.1° |
| H26 | C26 | N27 | H272 | 173.8° | 139.5° |
| N | C28 | H281 | H282 | 120.0° | 118.4° |
| C28 | N | C14 | C12 | 177.4° | 150.3° |
| C28 | N | C14 | H141 | 165.6° | 67.4° |
| C28 | N | C14 | H142 | 75.7° | 174.5° |
| C28 | N | C12 | N29 | 175.8° | 30.0° |
| C28 | N | C12 | C11 | 3.7° | 150.0° |
| H281 | C28 | N | C14 | 78.3° | 175.1° |
| H281 | C28 | N | C12 | 99.0° | 33.9° |
| H282 | C28 | N | C14 | 161.8° | 67.5° |
| H282 | C28 | N | C12 | 21.0° | 83.4° |
| F | C19 | C18 | H18 | 0.3° | 0.0° |
| N | C14 | H141 | H142 | 121.4° | 119.8° |
| C14 | N | C12 | N29 | 1.7° | 120.0° |
| C14 | N | C12 | C11 | 178.8° | 60.0° |
| H141 | C14 | N | C12 | 17.1° | 82.9° |
| H142 | C14 | N | C12 | 101.6° | 35.2° |
| N | C12 | N29 | C11 | 179.5° | 180.0° |
| N | C12 | C11 | H11 | 0.3° | 0.0° |
| N | C12 | N29 | C30 | 179.9° | 180.0° |
| N29 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | N29 | C30 | N31 | 0.5° | 0.1° |
| C12 | N29 | C30 | H30 | 179.5° | 180.0° |
| C11 | C12 | N29 | C30 | 0.5° | 0.1° |
| N29 | C30 | N31 | H30 | 180.0° | 180.0° |
| C | S | O4 | O | 121.3° | 122.9° |
| S | C | H1 | H2 | 120.0° | 118.7° |
| S | C | H1 | H3 | 120.0° | 118.6° |
| S | C | H2 | H3 | 120.0° | 118.7° |
| O4 | S | C | H1 | 61.1° | 122.7° |
| O4 | S | C | H2 | 179.0° | 117.3° |
| O4 | S | C | H3 | 59.0° | 2.8° |
| O | S | C | H1 | 60.9° | 107.3° |
| O | S | C | H2 | 59.1° | 12.7° |
| O | S | C | H3 | 179.1° | 132.7° |
| H1 | C | H2 | H3 | 120.0° | 122.6° |
