M8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.54Å | 1.50Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.46Å | 1.51Å | |
| C8 | C9 | sing | 1.54Å | 1.51Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C9 | C3 | sing | 1.54Å | 1.52Å | |
| N10 | C3 | sing | 1.47Å | 1.44Å | |
| N10 | C26 | sing | 1.35Å | 1.37Å | |
| C3 | C4 | sing | 1.50Å | 1.50Å | |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| O27 | C26 | doub | 1.21Å | 1.23Å | |
| C26 | N11 | sing | 1.34Å | 1.39Å | |
| C2 | N11 | sing | 1.35Å | 1.38Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| O25 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | N14 | sing | 1.35Å | 1.39Å | |
| N14 | C15 | sing | 1.40Å | 1.44Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.77Å | |
| N21 | S19 | sing | 1.66Å | 1.66Å | |
| O22 | S19 | doub | 1.42Å | 1.47Å | |
| S19 | O20 | doub | 1.42Å | 1.43Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| N14 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 116.0° | 108.6° |
| C7 | C6 | C5 | 109.9° | 112.6° |
| C7 | C6 | H5 | 109.3° | 108.8° |
| C7 | C6 | H6 | 109.4° | 108.8° |
| C6 | C7 | H7 | 107.8° | 109.6° |
| C6 | C7 | H8 | 107.8° | 109.7° |
| C7 | C8 | C9 | 115.4° | 112.3° |
| C8 | C7 | H7 | 107.8° | 109.6° |
| C8 | C7 | H8 | 107.8° | 109.6° |
| C7 | C8 | H11 | 108.0° | 108.9° |
| C7 | C8 | H12 | 108.0° | 108.9° |
| C6 | C5 | C4 | 113.9° | 112.3° |
| C5 | C6 | H5 | 109.4° | 108.9° |
| C5 | C6 | H6 | 109.4° | 108.9° |
| C6 | C5 | H9 | 108.3° | 108.9° |
| C6 | C5 | H10 | 108.4° | 109.0° |
| C8 | C9 | C3 | 117.9° | 112.7° |
| C9 | C8 | H11 | 107.9° | 109.0° |
| C9 | C8 | H12 | 108.0° | 108.9° |
| C8 | C9 | H15 | 107.3° | 108.8° |
| C8 | C9 | H16 | 107.3° | 108.8° |
| C5 | C4 | C3 | 116.7° | 108.5° |
| C4 | C5 | H9 | 108.4° | 108.9° |
| C4 | C5 | H10 | 108.3° | 108.9° |
| C5 | C4 | H13 | 107.6° | 109.6° |
| C5 | C4 | H14 | 107.6° | 109.6° |
| C9 | C3 | N10 | 114.2° | 108.8° |
| C9 | C3 | C4 | 115.7° | 113.0° |
| C9 | C3 | C2 | 110.1° | 109.0° |
| C3 | C9 | H15 | 107.3° | 108.9° |
| C3 | C9 | H16 | 107.3° | 108.8° |
| C3 | N10 | C26 | 115.4° | 106.5° |
| N10 | C3 | C4 | 105.0° | 110.8° |
| N10 | C3 | C2 | 99.2° | 103.7° |
| C3 | N10 | H19 | 122.3° | 126.7° |
| N10 | C26 | O27 | 126.6° | 123.7° |
| N10 | C26 | N11 | 104.5° | 112.5° |
| C26 | N10 | H19 | 122.3° | 126.8° |
| C4 | C3 | C2 | 111.3° | 111.1° |
| C3 | C4 | H13 | 107.6° | 109.6° |
| C3 | C4 | H14 | 107.6° | 109.6° |
| C3 | C2 | N11 | 109.5° | 105.6° |
| C3 | C2 | O1 | 123.5° | 127.1° |
| O27 | C26 | N11 | 128.8° | 123.7° |
| C26 | N11 | C2 | 110.9° | 111.6° |
| C26 | N11 | C12 | 121.4° | 124.2° |
| N11 | C2 | O1 | 126.9° | 127.2° |
| C2 | N11 | C12 | 125.7° | 124.2° |
| N11 | C12 | C13 | 110.5° | 109.4° |
| N11 | C12 | H17 | 109.2° | 109.4° |
| N11 | C12 | H18 | 109.2° | 109.5° |
| C12 | C13 | O25 | 120.4° | 120.0° |
| C12 | C13 | N14 | 112.5° | 120.0° |
| C13 | C12 | H17 | 109.2° | 109.5° |
| C13 | C12 | H18 | 109.2° | 109.5° |
| O25 | C13 | N14 | 127.1° | 120.0° |
| C13 | N14 | C15 | 126.4° | 120.0° |
| C13 | N14 | H22 | 116.8° | 120.0° |
| N14 | C15 | C16 | 119.3° | 120.1° |
| N14 | C15 | C24 | 120.4° | 120.1° |
| C15 | N14 | H22 | 116.8° | 120.0° |
| C16 | C15 | C24 | 120.2° | 119.8° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C15 | C16 | H1 | 119.7° | 120.0° |
| C15 | C24 | C23 | 118.5° | 119.9° |
| C15 | C24 | H2 | 120.8° | 120.0° |
| C16 | C17 | C18 | 118.1° | 120.0° |
| C17 | C16 | H1 | 119.7° | 120.1° |
| C16 | C17 | H3 | 121.0° | 119.9° |
| C24 | C23 | C18 | 122.3° | 120.1° |
| C23 | C24 | H2 | 120.7° | 120.1° |
| C24 | C23 | H4 | 118.9° | 119.9° |
| C17 | C18 | C23 | 120.3° | 120.2° |
| C17 | C18 | S19 | 120.7° | 119.9° |
| C18 | C17 | H3 | 120.9° | 120.0° |
| C23 | C18 | S19 | 119.0° | 119.9° |
| C18 | C23 | H4 | 118.8° | 120.0° |
| C18 | S19 | N21 | 110.1° | 107.2° |
| C18 | S19 | O22 | 103.1° | 106.4° |
| C18 | S19 | O20 | 111.5° | 106.4° |
| N21 | S19 | O22 | 112.9° | 106.4° |
| N21 | S19 | O20 | 107.8° | 106.3° |
| S19 | N21 | H20 | 109.5° | 120.1° |
| S19 | N21 | H21 | 109.5° | 120.0° |
| O22 | S19 | O20 | 111.4° | 123.2° |
| H5 | C6 | H6 | 109.5° | 108.8° |
| H7 | C7 | H8 | 109.5° | 109.8° |
| H9 | C5 | H10 | 109.5° | 108.8° |
| H11 | C8 | H12 | 109.4° | 108.8° |
| H13 | C4 | H14 | 109.5° | 109.8° |
| H15 | C9 | H16 | 109.5° | 108.7° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H20 | N21 | H21 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H7 | 120.9° | 119.7° |
| C6 | C7 | C8 | H8 | 121.0° | 119.8° |
| C7 | C6 | C5 | H5 | 120.0° | 120.8° |
| C7 | C6 | C5 | H6 | 120.1° | 120.7° |
| C6 | C7 | C8 | C9 | 75.8° | 94.1° |
| C7 | C6 | C5 | C4 | 75.8° | 61.9° |
| C7 | C6 | H5 | H6 | 119.8° | 118.4° |
| C6 | C7 | H7 | H8 | 117.0° | 120.5° |
| C7 | C6 | C5 | H9 | 163.5° | 177.4° |
| C7 | C6 | C5 | H10 | 44.8° | 58.8° |
| C6 | C7 | C8 | H11 | 163.3° | 145.1° |
| C6 | C7 | C8 | H12 | 45.1° | 26.6° |
| C8 | C7 | C6 | C5 | 61.2° | 80.4° |
| C7 | C8 | C9 | H11 | 120.9° | 120.7° |
| C7 | C8 | C9 | H12 | 120.9° | 120.7° |
| C7 | C8 | C9 | C3 | 79.1° | 41.6° |
| C8 | C7 | C6 | H5 | 58.9° | 40.4° |
| C8 | C7 | C6 | H6 | 178.8° | 158.9° |
| C8 | C7 | H7 | H8 | 117.0° | 120.4° |
| C7 | C8 | H11 | H12 | 117.3° | 118.6° |
| C7 | C8 | C9 | H15 | 42.1° | 79.3° |
| C7 | C8 | C9 | H16 | 159.7° | 162.4° |
| C6 | C5 | C4 | H9 | 120.7° | 120.8° |
| C6 | C5 | C4 | H10 | 120.7° | 120.8° |
| C6 | C5 | C4 | C3 | 89.9° | 79.3° |
| C5 | C6 | H5 | H6 | 119.8° | 118.5° |
| C5 | C6 | C7 | H7 | 59.8° | 39.3° |
| C5 | C6 | C7 | H8 | 177.9° | 159.9° |
| C6 | C5 | H9 | H10 | 118.0° | 118.7° |
| C6 | C5 | C4 | H13 | 31.1° | 40.3° |
| C6 | C5 | C4 | H14 | 149.1° | 161.0° |
| C8 | C9 | C3 | H15 | 121.2° | 120.8° |
| C8 | C9 | C3 | H16 | 121.2° | 120.9° |
| C8 | C9 | C3 | N10 | 151.5° | 81.6° |
| C8 | C9 | C3 | C4 | 29.3° | 41.9° |
| C8 | C9 | C3 | C2 | 98.0° | 165.9° |
| C9 | C8 | C7 | H7 | 45.1° | 25.6° |
| C9 | C8 | C7 | H8 | 163.2° | 146.1° |
| C9 | C8 | H11 | H12 | 117.2° | 118.6° |
| C8 | C9 | H15 | H16 | 116.2° | 118.4° |
| C5 | C4 | C3 | C9 | 42.6° | 94.0° |
| C5 | C4 | C3 | N10 | 84.4° | 28.4° |
| C5 | C4 | C3 | H13 | 121.0° | 119.7° |
| C5 | C4 | C3 | H14 | 121.1° | 119.7° |
| C5 | C4 | C3 | C2 | 169.2° | 143.1° |
| C4 | C5 | C6 | H5 | 44.2° | 58.9° |
| C4 | C5 | C6 | H6 | 164.1° | 177.4° |
| C4 | C5 | H9 | H10 | 118.0° | 118.6° |
| C5 | C4 | H13 | H14 | 116.7° | 120.5° |
| C9 | C3 | N10 | C4 | 127.9° | 124.8° |
| C9 | C3 | N10 | C2 | 117.0° | 115.9° |
| C9 | C3 | N10 | C26 | 114.6° | 116.0° |
| C9 | C3 | C4 | C2 | 126.6° | 122.9° |
| C9 | C3 | C2 | N11 | 114.5° | 115.9° |
| C9 | C3 | C2 | O1 | 62.1° | 63.9° |
| C3 | C9 | C8 | H11 | 160.0° | 162.3° |
| C3 | C9 | C8 | H12 | 41.8° | 79.1° |
| C9 | C3 | C4 | H13 | 78.5° | 25.7° |
| C9 | C3 | C4 | H14 | 163.6° | 146.3° |
| C3 | C9 | H15 | H16 | 116.1° | 118.4° |
| C9 | C3 | N10 | H19 | 65.3° | 64.0° |
| C3 | N10 | C26 | H19 | 180.0° | 180.0° |
| N10 | C3 | C4 | C2 | 106.4° | 114.8° |
| C3 | N10 | C26 | O27 | 178.0° | 180.0° |
| C3 | N10 | C26 | N11 | 1.7° | 0.0° |
| N10 | C3 | C2 | N11 | 5.6° | 0.1° |
| N10 | C3 | C2 | O1 | 177.8° | 179.7° |
| N10 | C3 | C4 | H13 | 154.5° | 148.0° |
| N10 | C3 | C4 | H14 | 36.6° | 91.3° |
| N10 | C3 | C9 | H15 | 30.3° | 39.2° |
| N10 | C3 | C9 | H16 | 87.3° | 157.5° |
| C26 | N10 | C3 | C4 | 117.5° | 119.2° |
| C26 | N10 | C3 | C2 | 2.4° | 0.1° |
| N10 | C26 | O27 | N11 | 175.4° | 180.0° |
| N10 | C26 | N11 | C2 | 5.5° | 0.1° |
| N10 | C26 | N11 | C12 | 170.7° | 179.8° |
| C4 | C3 | C2 | N11 | 115.8° | 119.0° |
| C4 | C3 | C2 | O1 | 67.6° | 61.2° |
| C3 | C4 | C5 | H9 | 149.5° | 159.9° |
| C3 | C4 | C5 | H10 | 30.8° | 41.4° |
| C3 | C4 | H13 | H14 | 116.7° | 120.5° |
| C4 | C3 | C9 | H15 | 91.9° | 162.7° |
| C4 | C3 | C9 | H16 | 150.5° | 79.0° |
| C4 | C3 | N10 | H19 | 62.5° | 60.8° |
| C3 | C2 | N11 | C26 | 7.4° | 0.1° |
| C3 | C2 | N11 | O1 | 176.5° | 179.8° |
| C3 | C2 | N11 | C12 | 171.7° | 179.8° |
| C2 | C3 | C4 | H13 | 48.2° | 97.2° |
| C2 | C3 | C4 | H14 | 69.7° | 23.4° |
| C2 | C3 | C9 | H15 | 140.8° | 73.3° |
| C2 | C3 | C9 | H16 | 23.3° | 45.1° |
| C2 | C3 | N10 | H19 | 177.7° | 179.9° |
| O27 | C26 | N11 | C2 | 178.3° | 180.0° |
| O27 | C26 | N11 | C12 | 13.2° | 0.2° |
| O27 | C26 | N10 | H19 | 2.0° | 0.1° |
| C26 | N11 | C2 | C12 | 164.3° | 179.7° |
| C26 | N11 | C2 | O1 | 176.2° | 179.7° |
| C26 | N11 | C12 | C13 | 66.3° | 90.3° |
| C26 | N11 | C12 | H17 | 53.9° | 149.7° |
| C26 | N11 | C12 | H18 | 173.6° | 29.7° |
| N11 | C26 | N10 | H19 | 178.2° | 180.0° |
| C2 | N11 | C12 | C13 | 96.5° | 90.0° |
| C2 | N11 | C12 | H17 | 143.3° | 30.0° |
| C2 | N11 | C12 | H18 | 23.6° | 150.0° |
| O1 | C2 | N11 | C12 | 11.9° | 0.0° |
| N11 | C12 | C13 | H17 | 120.2° | 119.9° |
| N11 | C12 | C13 | H18 | 120.2° | 120.0° |
| N11 | C12 | C13 | O25 | 24.4° | 0.0° |
| N11 | C12 | C13 | N14 | 155.3° | 180.0° |
| N11 | C12 | H17 | H18 | 119.5° | 120.0° |
| C12 | C13 | O25 | N14 | 179.6° | 180.0° |
| C12 | C13 | N14 | C15 | 171.6° | 174.8° |
| C13 | C12 | H17 | H18 | 119.5° | 120.1° |
| C12 | C13 | N14 | H22 | 8.4° | 5.3° |
| O25 | C13 | N14 | C15 | 8.0° | 5.2° |
| O25 | C13 | C12 | H17 | 144.5° | 119.9° |
| O25 | C13 | C12 | H18 | 95.8° | 120.0° |
| O25 | C13 | N14 | H22 | 172.0° | 174.7° |
| C13 | N14 | C15 | H22 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 150.8° | 33.3° |
| C13 | N14 | C15 | C24 | 29.6° | 146.8° |
| N14 | C13 | C12 | H17 | 35.1° | 60.1° |
| N14 | C13 | C12 | H18 | 84.6° | 60.0° |
| N14 | C15 | C16 | C24 | 179.6° | 179.9° |
| N14 | C15 | C16 | C17 | 178.4° | 179.9° |
| N14 | C15 | C24 | C23 | 179.0° | 179.6° |
| N14 | C15 | C16 | H1 | 1.6° | 0.2° |
| N14 | C15 | C24 | H2 | 1.0° | 0.4° |
| C15 | C16 | C17 | H1 | 180.0° | 179.7° |
| C16 | C15 | C24 | C23 | 1.4° | 0.5° |
| C15 | C16 | C17 | C18 | 1.6° | 0.3° |
| C16 | C15 | C24 | H2 | 178.6° | 179.7° |
| C15 | C16 | C17 | H3 | 178.4° | 179.8° |
| C16 | C15 | N14 | H22 | 29.2° | 146.8° |
| C24 | C15 | C16 | C17 | 2.0° | 0.0° |
| C15 | C24 | C23 | H2 | 180.0° | 179.2° |
| C15 | C24 | C23 | C18 | 0.4° | 0.8° |
| C24 | C15 | C16 | H1 | 178.0° | 179.7° |
| C15 | C24 | C23 | H4 | 179.6° | 179.2° |
| C24 | C15 | N14 | H22 | 150.5° | 33.1° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C16 | C17 | C18 | C23 | 0.6° | 0.0° |
| C16 | C17 | C18 | S19 | 179.2° | 179.9° |
| C24 | C23 | C18 | C17 | 0.0° | 0.5° |
| C24 | C23 | C18 | H4 | 180.0° | 180.0° |
| C24 | C23 | C18 | S19 | 178.6° | 179.5° |
| C17 | C18 | C23 | S19 | 178.6° | 180.0° |
| C17 | C18 | S19 | N21 | 42.9° | 90.0° |
| C17 | C18 | S19 | O22 | 163.7° | 23.5° |
| C17 | C18 | S19 | O20 | 76.7° | 156.5° |
| C18 | C17 | C16 | H1 | 178.4° | 180.0° |
| C17 | C18 | C23 | H4 | 180.0° | 179.5° |
| C23 | C18 | S19 | N21 | 135.7° | 90.0° |
| C23 | C18 | S19 | O22 | 14.9° | 156.5° |
| C23 | C18 | S19 | O20 | 104.7° | 23.5° |
| C18 | C23 | C24 | H2 | 179.6° | 180.0° |
| C23 | C18 | C17 | H3 | 179.4° | 180.0° |
| C18 | S19 | N21 | O22 | 114.7° | 113.6° |
| C18 | S19 | N21 | O20 | 121.8° | 113.5° |
| C18 | S19 | O22 | O20 | 119.7° | 123.0° |
| S19 | C18 | C17 | H3 | 0.8° | 0.0° |
| S19 | C18 | C23 | H4 | 1.4° | 0.5° |
| C18 | S19 | N21 | H20 | 180.0° | 0.1° |
| C18 | S19 | N21 | H21 | 60.0° | 180.0° |
| N21 | S19 | O22 | O20 | 121.5° | 122.9° |
| S19 | N21 | H20 | H21 | 120.0° | 179.9° |
| O22 | S19 | N21 | H20 | 65.3° | 113.5° |
| O22 | S19 | N21 | H21 | 54.7° | 66.4° |
| O20 | S19 | N21 | H20 | 58.2° | 113.6° |
| O20 | S19 | N21 | H21 | 178.2° | 66.6° |
| H1 | C16 | C17 | H3 | 1.6° | 0.1° |
| H2 | C24 | C23 | H4 | 0.4° | 0.0° |
| H5 | C6 | C7 | H7 | 179.9° | 160.1° |
| H5 | C6 | C7 | H8 | 62.0° | 79.3° |
| H5 | C6 | C5 | H9 | 76.4° | 61.8° |
| H5 | C6 | C5 | H10 | 164.9° | 179.6° |
| H6 | C6 | C7 | H7 | 60.3° | 81.5° |
| H6 | C6 | C7 | H8 | 57.8° | 39.1° |
| H6 | C6 | C5 | H9 | 43.5° | 56.6° |
| H6 | C6 | C5 | H10 | 75.2° | 61.9° |
| H7 | C7 | C8 | H11 | 75.8° | 95.2° |
| H7 | C7 | C8 | H12 | 166.0° | 146.3° |
| H8 | C7 | C8 | H11 | 42.3° | 25.3° |
| H8 | C7 | C8 | H12 | 75.9° | 93.2° |
| H9 | C5 | C4 | H13 | 89.5° | 80.4° |
| H9 | C5 | C4 | H14 | 28.4° | 40.2° |
| H10 | C5 | C4 | H13 | 151.8° | 161.1° |
| H10 | C5 | C4 | H14 | 90.3° | 78.3° |
| H11 | C8 | C9 | H15 | 78.8° | 41.5° |
| H11 | C8 | C9 | H16 | 38.8° | 76.8° |
| H12 | C8 | C9 | H15 | 163.0° | 160.1° |
| H12 | C8 | C9 | H16 | 79.4° | 41.8° |
