MSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | N2 | sing | 1.65Å | 1.76Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| S1 | O5 | doub | 1.42Å | 1.41Å | |
| S1 | C5 | sing | 1.76Å | 1.82Å | |
| N1 | C2 | sing | 1.34Å | 1.40Å | |
| N1 | C8 | sing | 1.39Å | 1.45Å | |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| N2 | C20 | sing | 1.47Å | 1.49Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| O1 | C13 | sing | 1.43Å | 1.47Å | |
| O1 | C14 | sing | 1.36Å | 1.42Å | |
| O2 | C2 | doub | 1.21Å | 1.24Å | |
| O3 | C3 | doub | 1.21Å | 1.44Å | |
| C2 | C3 | sing | 1.50Å | 1.51Å | |
| C3 | C9 | sing | 1.47Å | 1.44Å | |
| C4 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C10 | sing | 1.54Å | 1.53Å | |
| C20 | C13 | sing | 1.53Å | 1.58Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | HC15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | HC16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | HC17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | HC18 | sing | 1.08Å | 1.10Å | |
| C19 | HC19 | sing | 1.08Å | 1.10Å | |
| C1 | HC11 | sing | 1.09Å | 1.11Å | |
| C1 | HC12 | sing | 1.09Å | 1.12Å | |
| C1 | HC13 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | S1 | O4 | 106.2° | 105.7° |
| N2 | S1 | O5 | 99.5° | 105.8° |
| N2 | S1 | C5 | 110.7° | 107.4° |
| S1 | N2 | C20 | 118.4° | 125.7° |
| S1 | N2 | C12 | 116.0° | 125.7° |
| O4 | S1 | O5 | 120.6° | 125.4° |
| O4 | S1 | C5 | 110.7° | 105.8° |
| O5 | S1 | C5 | 108.4° | 105.7° |
| S1 | C5 | C4 | 120.3° | 120.0° |
| S1 | C5 | C6 | 119.6° | 119.9° |
| C2 | N1 | C8 | 106.5° | 111.4° |
| C2 | N1 | C1 | 126.4° | 124.2° |
| N1 | C2 | O2 | 126.3° | 126.3° |
| N1 | C2 | C3 | 111.4° | 107.5° |
| C8 | N1 | C1 | 126.9° | 124.4° |
| N1 | C8 | C7 | 132.4° | 131.4° |
| N1 | C8 | C9 | 106.5° | 109.7° |
| N1 | C1 | HC11 | 126.4° | 109.6° |
| N1 | C1 | HC12 | 106.2° | 109.5° |
| N1 | C1 | HC13 | 106.2° | 109.4° |
| C20 | N2 | C12 | 104.8° | 108.7° |
| N2 | C20 | C10 | 110.5° | 107.2° |
| N2 | C20 | C13 | 115.4° | 110.3° |
| N2 | C20 | H20 | 104.4° | 109.6° |
| N2 | C12 | C11 | 109.8° | 104.9° |
| N2 | C12 | H121 | 112.0° | 110.4° |
| N2 | C12 | H122 | 112.1° | 110.3° |
| C13 | O1 | C14 | 120.7° | 106.8° |
| O1 | C13 | C20 | 125.8° | 109.5° |
| O1 | C13 | H131 | 106.4° | 109.5° |
| O1 | C13 | H132 | 106.4° | 109.5° |
| O1 | C14 | C15 | 121.5° | 120.1° |
| O1 | C14 | C19 | 119.6° | 120.1° |
| O2 | C2 | C3 | 122.3° | 126.2° |
| O3 | C3 | C2 | 111.5° | 127.6° |
| O3 | C3 | C9 | 109.4° | 127.5° |
| C2 | C3 | C9 | 100.0° | 104.8° |
| C3 | C9 | C4 | 123.3° | 133.1° |
| C3 | C9 | C8 | 114.2° | 106.5° |
| C5 | C4 | C9 | 117.3° | 119.7° |
| C5 | C4 | HC4 | 121.6° | 120.2° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C9 | C4 | HC4 | 121.1° | 120.1° |
| C4 | C9 | C8 | 122.2° | 120.4° |
| C5 | C6 | C7 | 121.0° | 120.6° |
| C5 | C6 | HC6 | 120.0° | 119.7° |
| C7 | C6 | HC6 | 119.0° | 119.6° |
| C6 | C7 | C8 | 118.2° | 120.2° |
| C6 | C7 | HC7 | 121.0° | 119.9° |
| C8 | C7 | HC7 | 120.9° | 119.8° |
| C7 | C8 | C9 | 121.1° | 118.9° |
| C10 | C20 | C13 | 108.9° | 109.9° |
| C10 | C20 | H20 | 111.5° | 109.9° |
| C20 | C10 | C11 | 105.1° | 103.0° |
| C20 | C10 | H101 | 113.8° | 110.8° |
| C20 | C10 | H102 | 113.8° | 110.5° |
| C13 | C20 | H20 | 106.1° | 109.9° |
| C20 | C13 | H131 | 106.4° | 109.5° |
| C20 | C13 | H132 | 106.5° | 109.5° |
| C11 | C10 | H101 | 113.9° | 110.7° |
| C11 | C10 | H102 | 113.9° | 110.7° |
| C10 | C11 | C12 | 105.6° | 101.6° |
| C10 | C11 | H111 | 113.7° | 111.0° |
| C10 | C11 | H112 | 113.7° | 111.0° |
| H101 | C10 | H102 | 96.7° | 110.8° |
| C12 | C11 | H111 | 113.6° | 111.1° |
| C12 | C11 | H112 | 113.6° | 111.0° |
| C11 | C12 | H121 | 112.1° | 110.4° |
| C11 | C12 | H122 | 112.1° | 110.3° |
| H111 | C11 | H112 | 96.9° | 110.9° |
| H121 | C12 | H122 | 98.3° | 110.4° |
| H131 | C13 | H132 | 103.1° | 109.4° |
| C15 | C14 | C19 | 118.8° | 119.8° |
| C14 | C15 | C16 | 121.1° | 120.0° |
| C14 | C15 | HC15 | 119.7° | 120.0° |
| C14 | C19 | C18 | 120.2° | 120.0° |
| C14 | C19 | HC19 | 120.0° | 120.0° |
| C16 | C15 | HC15 | 119.2° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | HC16 | 120.7° | 120.0° |
| C17 | C16 | HC16 | 119.7° | 119.9° |
| C16 | C17 | C18 | 120.0° | 120.1° |
| C16 | C17 | HC17 | 119.3° | 120.0° |
| C18 | C17 | HC17 | 120.7° | 119.9° |
| C17 | C18 | C19 | 120.4° | 120.1° |
| C17 | C18 | HC18 | 120.1° | 120.0° |
| C19 | C18 | HC18 | 119.5° | 120.0° |
| C18 | C19 | HC19 | 119.8° | 120.1° |
| HC11 | C1 | HC12 | 106.2° | 109.4° |
| HC11 | C1 | HC13 | 106.4° | 109.5° |
| HC12 | C1 | HC13 | 103.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | S1 | O4 | O5 | 111.8° | 123.1° |
| N2 | S1 | O4 | C5 | 120.2° | 113.8° |
| N2 | S1 | O5 | C5 | 115.6° | 113.7° |
| S1 | N2 | C20 | C12 | 131.3° | 179.8° |
| N2 | S1 | C5 | C4 | 92.4° | 90.0° |
| N2 | S1 | C5 | C6 | 86.7° | 90.0° |
| S1 | N2 | C20 | C10 | 120.9° | 178.8° |
| S1 | N2 | C20 | C13 | 115.0° | 61.5° |
| S1 | N2 | C20 | H20 | 1.0° | 59.5° |
| S1 | N2 | C12 | C11 | 113.3° | 155.9° |
| S1 | N2 | C12 | H121 | 11.9° | 37.0° |
| S1 | N2 | C12 | H122 | 121.4° | 85.3° |
| O4 | S1 | O5 | C5 | 129.0° | 123.2° |
| O4 | S1 | N2 | C20 | 179.8° | 157.1° |
| O4 | S1 | N2 | C12 | 53.7° | 22.7° |
| O4 | S1 | C5 | C4 | 25.1° | 157.4° |
| O4 | S1 | C5 | C6 | 155.8° | 22.5° |
| O5 | S1 | N2 | C20 | 54.3° | 22.3° |
| O5 | S1 | N2 | C12 | 179.6° | 157.4° |
| O5 | S1 | C5 | C4 | 159.4° | 22.6° |
| O5 | S1 | C5 | C6 | 21.4° | 157.4° |
| C5 | S1 | N2 | C20 | 59.6° | 90.3° |
| C5 | S1 | N2 | C12 | 66.5° | 90.0° |
| S1 | C5 | C4 | C6 | 179.1° | 179.9° |
| S1 | C5 | C4 | C9 | 179.0° | 180.0° |
| S1 | C5 | C4 | HC4 | 0.9° | 0.0° |
| S1 | C5 | C6 | C7 | 179.3° | 180.0° |
| S1 | C5 | C6 | HC6 | 0.8° | 0.0° |
| C2 | N1 | C8 | C1 | 176.4° | 179.7° |
| N1 | C2 | O2 | C3 | 179.9° | 180.0° |
| N1 | C2 | C3 | O3 | 123.4° | 180.0° |
| N1 | C2 | C3 | C9 | 7.8° | 0.0° |
| C2 | N1 | C8 | C7 | 167.1° | 179.5° |
| C2 | N1 | C8 | C9 | 11.0° | 0.5° |
| C2 | N1 | C1 | HC11 | 179.9° | 0.0° |
| C2 | N1 | C1 | HC12 | 54.8° | 120.0° |
| C2 | N1 | C1 | HC13 | 54.7° | 120.0° |
| C8 | N1 | C2 | O2 | 168.2° | 179.7° |
| C8 | N1 | C2 | C3 | 11.9° | 0.3° |
| N1 | C8 | C9 | C3 | 6.5° | 0.4° |
| N1 | C8 | C9 | C4 | 179.8° | 179.8° |
| N1 | C8 | C7 | C6 | 177.5° | 179.6° |
| N1 | C8 | C7 | C9 | 177.9° | 179.0° |
| N1 | C8 | C7 | HC7 | 2.4° | 0.7° |
| C8 | N1 | C1 | HC11 | 4.4° | 179.7° |
| C8 | N1 | C1 | HC12 | 129.6° | 60.3° |
| C8 | N1 | C1 | HC13 | 121.0° | 59.7° |
| C1 | N1 | C2 | O2 | 15.4° | 0.0° |
| C1 | N1 | C2 | C3 | 164.5° | 180.0° |
| C1 | N1 | C8 | C7 | 16.6° | 0.8° |
| C1 | N1 | C8 | C9 | 165.3° | 179.8° |
| N1 | C1 | HC11 | HC12 | 125.2° | 120.0° |
| N1 | C1 | HC11 | HC13 | 125.3° | 120.0° |
| N1 | C1 | HC12 | HC13 | 111.5° | 119.9° |
| N2 | C20 | C13 | O1 | 47.5° | 179.5° |
| N2 | C20 | C10 | C13 | 127.7° | 119.9° |
| N2 | C20 | C10 | H20 | 115.6° | 119.0° |
| N2 | C20 | C13 | H20 | 115.0° | 120.9° |
| N2 | C20 | C10 | C11 | 2.3° | 21.9° |
| N2 | C20 | C10 | H101 | 123.0° | 140.3° |
| N2 | C20 | C10 | H102 | 127.5° | 96.5° |
| C20 | N2 | C12 | C11 | 19.3° | 24.3° |
| C20 | N2 | C12 | H121 | 144.6° | 143.2° |
| C20 | N2 | C12 | H122 | 106.0° | 94.5° |
| N2 | C20 | C13 | H131 | 77.7° | 59.5° |
| N2 | C20 | C13 | H132 | 172.7° | 60.5° |
| C12 | N2 | C20 | C10 | 10.3° | 1.4° |
| C12 | N2 | C20 | C13 | 113.7° | 118.3° |
| C12 | N2 | C20 | H20 | 130.3° | 120.7° |
| N2 | C12 | C11 | C10 | 21.1° | 37.0° |
| N2 | C12 | C11 | H121 | 125.2° | 118.9° |
| N2 | C12 | C11 | H122 | 125.3° | 118.8° |
| N2 | C12 | C11 | H111 | 146.3° | 81.1° |
| N2 | C12 | C11 | H112 | 104.2° | 155.0° |
| N2 | C12 | H121 | H122 | 118.0° | 122.3° |
| O1 | C13 | C20 | C10 | 172.3° | 61.5° |
| O1 | C13 | C20 | H131 | 125.2° | 120.0° |
| O1 | C13 | C20 | H132 | 125.2° | 120.0° |
| O1 | C13 | C20 | H20 | 67.6° | 59.6° |
| O1 | C13 | H131 | H132 | 111.8° | 120.0° |
| C13 | O1 | C14 | C15 | 51.9° | 180.0° |
| C13 | O1 | C14 | C19 | 130.3° | 0.3° |
| C14 | O1 | C13 | C20 | 51.3° | 180.0° |
| C14 | O1 | C13 | H131 | 176.5° | 60.0° |
| C14 | O1 | C13 | H132 | 74.0° | 60.0° |
| O1 | C14 | C15 | C19 | 177.8° | 179.7° |
| O1 | C14 | C15 | C16 | 178.0° | 180.0° |
| O1 | C14 | C15 | HC15 | 2.0° | 0.0° |
| O1 | C14 | C19 | C18 | 177.9° | 179.7° |
| O1 | C14 | C19 | HC19 | 2.1° | 0.4° |
| O2 | C2 | C3 | O3 | 56.7° | 0.0° |
| O2 | C2 | C3 | C9 | 172.3° | 180.0° |
| O3 | C3 | C2 | C9 | 115.6° | 180.0° |
| O3 | C3 | C9 | C4 | 55.6° | 0.1° |
| O3 | C3 | C9 | C8 | 117.7° | 179.7° |
| C2 | C3 | C9 | C4 | 172.8° | 180.0° |
| C2 | C3 | C9 | C8 | 0.5° | 0.2° |
| C3 | C9 | C4 | C5 | 170.2° | 180.0° |
| C3 | C9 | C4 | C8 | 172.8° | 179.8° |
| C3 | C9 | C4 | HC4 | 9.7° | 0.0° |
| C3 | C9 | C8 | C7 | 171.9° | 179.6° |
| C5 | C4 | C9 | HC4 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | HC6 | 179.9° | 180.0° |
| C5 | C4 | C9 | C8 | 2.5° | 0.3° |
| C9 | C4 | C5 | C6 | 1.8° | 0.0° |
| C4 | C9 | C8 | C7 | 1.5° | 0.6° |
| HC4 | C4 | C5 | C6 | 178.2° | 180.0° |
| HC4 | C4 | C9 | C8 | 177.5° | 179.7° |
| C5 | C6 | C7 | HC6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.3° |
| C5 | C6 | C7 | HC7 | 179.0° | 180.0° |
| C6 | C7 | C8 | HC7 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.4° | 0.6° |
| HC6 | C6 | C7 | C8 | 178.9° | 179.7° |
| HC6 | C6 | C7 | HC7 | 1.0° | 0.0° |
| HC7 | C7 | C8 | C9 | 179.7° | 179.7° |
| C10 | C20 | C13 | H20 | 120.1° | 121.1° |
| C20 | C10 | C11 | H101 | 125.2° | 118.5° |
| C20 | C10 | C11 | H102 | 125.2° | 118.2° |
| C20 | C10 | H101 | H102 | 119.7° | 123.0° |
| C20 | C10 | C11 | C12 | 13.6° | 35.3° |
| C20 | C10 | C11 | H111 | 138.9° | 82.8° |
| C20 | C10 | C11 | H112 | 111.6° | 153.4° |
| C10 | C20 | C13 | H131 | 47.1° | 58.6° |
| C10 | C20 | C13 | H132 | 62.4° | 178.5° |
| C13 | C20 | C10 | C11 | 130.0° | 141.8° |
| C13 | C20 | C10 | H101 | 4.7° | 99.8° |
| C13 | C20 | C10 | H102 | 104.8° | 23.4° |
| C20 | C13 | H131 | H132 | 111.9° | 120.0° |
| H20 | C20 | C10 | C11 | 113.3° | 97.2° |
| H20 | C20 | C10 | H101 | 121.5° | 21.3° |
| H20 | C20 | C10 | H102 | 12.0° | 144.5° |
| H20 | C20 | C13 | H131 | 167.2° | 179.6° |
| H20 | C20 | C13 | H132 | 57.7° | 60.4° |
| C11 | C10 | H101 | H102 | 119.9° | 123.3° |
| C10 | C11 | C12 | H111 | 125.3° | 118.1° |
| C10 | C11 | C12 | H112 | 125.2° | 118.0° |
| C10 | C11 | H111 | H112 | 119.6° | 123.8° |
| C10 | C11 | C12 | H121 | 146.3° | 155.9° |
| C10 | C11 | C12 | H122 | 104.2° | 81.8° |
| H101 | C10 | C11 | C12 | 111.6° | 153.9° |
| H101 | C10 | C11 | H111 | 13.7° | 35.7° |
| H101 | C10 | C11 | H112 | 123.2° | 88.1° |
| H102 | C10 | C11 | C12 | 138.8° | 82.9° |
| H102 | C10 | C11 | H111 | 95.9° | 159.0° |
| H102 | C10 | C11 | H112 | 13.6° | 35.2° |
| C12 | C11 | H111 | H112 | 119.5° | 123.9° |
| C11 | C12 | H121 | H122 | 118.0° | 122.2° |
| H111 | C11 | C12 | H121 | 88.4° | 37.9° |
| H111 | C11 | C12 | H122 | 21.1° | 160.1° |
| H112 | C11 | C12 | H121 | 21.1° | 86.0° |
| H112 | C11 | C12 | H122 | 130.6° | 36.2° |
| C14 | C15 | C16 | HC15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | HC16 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.6° |
| C15 | C14 | C19 | HC19 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C19 | C14 | C15 | HC15 | 179.8° | 179.7° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | HC19 | 180.0° | 179.4° |
| C14 | C19 | C18 | HC18 | 179.9° | 179.6° |
| C15 | C16 | C17 | HC16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | HC17 | 179.9° | 180.0° |
| HC15 | C15 | C16 | C17 | 179.9° | 180.0° |
| HC15 | C15 | C16 | HC16 | 0.1° | 0.0° |
| C16 | C17 | C18 | HC17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C16 | C17 | C18 | HC18 | 179.8° | 179.9° |
| HC16 | C16 | C17 | C18 | 179.9° | 180.0° |
| HC16 | C16 | C17 | HC17 | 0.1° | 0.0° |
| C17 | C18 | C19 | HC18 | 180.0° | 179.8° |
| C17 | C18 | C19 | HC19 | 179.9° | 180.0° |
| HC17 | C17 | C18 | C19 | 179.8° | 179.7° |
| HC17 | C17 | C18 | HC18 | 0.2° | 0.1° |
| HC18 | C18 | C19 | HC19 | 0.1° | 0.3° |
| HC11 | C1 | HC12 | HC13 | 111.7° | 119.9° |
