SD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.53Å | |
| C1 | N1 | doub | 1.28Å | 1.29Å | |
| C1 | N2 | sing | 1.37Å | 1.48Å | |
| C2 | S1 | sing | 1.82Å | 1.76Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | doub | 1.39Å | 1.54Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.55Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.76Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | N1 | sing | 1.36Å | 1.32Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | N2 | sing | 1.47Å | 1.50Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | N3 | sing | 1.47Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | N3 | sing | 1.47Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | N2 | sing | 1.47Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | N3 | sing | 1.39Å | 1.36Å | |
| C13 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | S2 | sing | 1.79Å | 1.62Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.33Å | Aromatic |
| C14 | S2 | sing | 1.79Å | 1.74Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.47Å | 1.53Å | |
| C15 | N4 | sing | 1.34Å | 1.43Å | Aromatic |
| C16 | O1 | doub | 1.22Å | 1.24Å | |
| C16 | O2 | sing | 1.35Å | 1.40Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | O2 | sing | 1.45Å | 1.45Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 120.7° | 123.5° |
| C2 | C1 | N2 | 120.1° | 118.2° |
| C1 | C2 | S1 | 125.5° | 109.1° |
| C1 | C2 | H21 | 106.6° | 109.9° |
| C1 | C2 | H22 | 106.6° | 109.3° |
| N1 | C1 | N2 | 119.2° | 118.3° |
| C1 | N1 | C8 | 129.3° | 125.9° |
| C1 | N2 | C9 | 125.4° | 121.1° |
| C1 | N2 | C12 | 124.1° | 121.1° |
| S1 | C2 | H21 | 106.5° | 109.5° |
| S1 | C2 | H22 | 106.6° | 109.5° |
| C2 | S1 | C3 | 99.5° | 99.1° |
| H21 | C2 | H22 | 103.0° | 109.5° |
| C4 | C3 | C8 | 114.1° | 120.3° |
| C4 | C3 | S1 | 123.1° | 120.1° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | H4 | 126.0° | 120.0° |
| C8 | C3 | S1 | 122.7° | 119.7° |
| C3 | C8 | C7 | 119.7° | 119.0° |
| C3 | C8 | N1 | 122.0° | 121.7° |
| C5 | C4 | H4 | 114.7° | 120.0° |
| C4 | C5 | C6 | 122.2° | 120.1° |
| C4 | C5 | H5 | 118.5° | 120.0° |
| C6 | C5 | H5 | 119.3° | 119.9° |
| C5 | C6 | C7 | 123.1° | 120.4° |
| C5 | C6 | H6 | 118.4° | 119.8° |
| C7 | C6 | H6 | 118.5° | 119.8° |
| C6 | C7 | C8 | 121.3° | 120.2° |
| C6 | C7 | H7 | 119.8° | 119.9° |
| C8 | C7 | H7 | 118.9° | 119.9° |
| C7 | C8 | N1 | 117.8° | 119.3° |
| C10 | C9 | N2 | 113.3° | 108.4° |
| C10 | C9 | H91 | 110.8° | 109.7° |
| C10 | C9 | H92 | 110.8° | 109.7° |
| C9 | C10 | N3 | 113.6° | 109.5° |
| C9 | C10 | H101 | 110.7° | 109.4° |
| C9 | C10 | H102 | 110.6° | 109.4° |
| N2 | C9 | H91 | 110.8° | 109.6° |
| N2 | C9 | H92 | 110.8° | 109.7° |
| C9 | N2 | C12 | 110.5° | 117.8° |
| H91 | C9 | H92 | 99.5° | 109.7° |
| N3 | C10 | H101 | 110.7° | 109.5° |
| N3 | C10 | H102 | 110.7° | 109.5° |
| C10 | N3 | C11 | 115.1° | 107.4° |
| C10 | N3 | C13 | 120.4° | 106.7° |
| H101 | C10 | H102 | 99.6° | 109.5° |
| C12 | C11 | N3 | 112.7° | 109.6° |
| C12 | C11 | H111 | 111.0° | 109.5° |
| C12 | C11 | H112 | 111.0° | 109.5° |
| C11 | C12 | N2 | 113.2° | 108.4° |
| C11 | C12 | H121 | 110.9° | 109.7° |
| C11 | C12 | H122 | 110.9° | 109.7° |
| N3 | C11 | H111 | 111.0° | 109.5° |
| N3 | C11 | H112 | 111.0° | 109.5° |
| C11 | N3 | C13 | 123.8° | 106.7° |
| H111 | C11 | H112 | 99.4° | 109.4° |
| N2 | C12 | H121 | 110.8° | 109.6° |
| N2 | C12 | H122 | 110.8° | 109.7° |
| H121 | C12 | H122 | 99.5° | 109.7° |
| N3 | C13 | N4 | 123.0° | 129.1° |
| N3 | C13 | S2 | 124.5° | 129.2° |
| N4 | C13 | S2 | 111.9° | 101.7° |
| C13 | N4 | C15 | 112.9° | 121.2° |
| C13 | S2 | C14 | 93.1° | 97.4° |
| C15 | C14 | S2 | 109.2° | 100.7° |
| C15 | C14 | H14 | 114.8° | 129.6° |
| C14 | C15 | C16 | 126.9° | 120.5° |
| C14 | C15 | N4 | 110.7° | 119.0° |
| S2 | C14 | H14 | 136.0° | 129.6° |
| C16 | C15 | N4 | 121.8° | 120.5° |
| C15 | C16 | O1 | 123.1° | 120.0° |
| C15 | C16 | O2 | 112.3° | 120.0° |
| O1 | C16 | O2 | 124.6° | 119.9° |
| C16 | O2 | C17 | 119.6° | 120.0° |
| C18 | C17 | O2 | 110.4° | 109.4° |
| C18 | C17 | H171 | 111.9° | 109.4° |
| C18 | C17 | H172 | 111.9° | 109.5° |
| C17 | C18 | H181 | 110.4° | 109.4° |
| C17 | C18 | H182 | 111.9° | 109.5° |
| C17 | C18 | H183 | 111.8° | 109.5° |
| O2 | C17 | H171 | 111.8° | 109.5° |
| O2 | C17 | H172 | 111.8° | 109.5° |
| H171 | C17 | H172 | 98.5° | 109.5° |
| H181 | C18 | H182 | 111.9° | 109.4° |
| H181 | C18 | H183 | 111.9° | 109.5° |
| H182 | C18 | H183 | 98.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | N2 | 179.3° | 179.7° |
| C1 | C2 | S1 | H21 | 125.3° | 120.3° |
| C1 | C2 | S1 | H22 | 125.3° | 119.6° |
| C1 | C2 | H21 | H22 | 112.0° | 120.1° |
| C1 | C2 | S1 | C3 | 1.0° | 46.5° |
| C2 | C1 | N1 | C8 | 5.6° | 0.0° |
| C2 | C1 | N2 | C9 | 39.3° | 5.5° |
| C2 | C1 | N2 | C12 | 140.3° | 174.6° |
| N1 | C1 | C2 | S1 | 2.4° | 37.9° |
| N1 | C1 | C2 | H21 | 127.6° | 82.2° |
| N1 | C1 | C2 | H22 | 122.9° | 157.6° |
| C1 | N1 | C8 | C3 | 7.2° | 22.8° |
| C1 | N1 | C8 | C7 | 179.3° | 157.2° |
| N1 | C1 | N2 | C9 | 139.9° | 174.3° |
| N1 | C1 | N2 | C12 | 40.5° | 5.7° |
| N2 | C1 | C2 | S1 | 178.4° | 142.4° |
| N2 | C1 | C2 | H21 | 53.1° | 97.6° |
| N2 | C1 | C2 | H22 | 56.3° | 22.7° |
| N2 | C1 | N1 | C8 | 175.1° | 179.7° |
| C1 | N2 | C9 | C10 | 125.8° | 130.9° |
| C1 | N2 | C9 | C12 | 179.7° | 179.9° |
| C1 | N2 | C9 | H91 | 0.5° | 11.2° |
| C1 | N2 | C9 | H92 | 108.9° | 109.3° |
| C1 | N2 | C12 | C11 | 124.5° | 130.9° |
| C1 | N2 | C12 | H121 | 110.2° | 11.2° |
| C1 | N2 | C12 | H122 | 0.8° | 109.3° |
| S1 | C2 | H21 | H22 | 111.9° | 120.1° |
| C2 | S1 | C3 | C4 | 179.9° | 148.4° |
| C2 | S1 | C3 | C8 | 2.3° | 31.5° |
| H21 | C2 | S1 | C3 | 126.3° | 73.8° |
| H22 | C2 | S1 | C3 | 124.3° | 166.1° |
| C4 | C3 | C8 | S1 | 177.8° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 4.9° | 0.2° |
| C4 | C3 | C8 | N1 | 176.9° | 179.9° |
| C8 | C3 | C4 | C5 | 2.3° | 0.1° |
| C8 | C3 | C4 | H4 | 177.7° | 179.8° |
| C3 | C8 | C7 | C6 | 5.2° | 0.1° |
| C3 | C8 | C7 | N1 | 172.3° | 179.9° |
| C3 | C8 | C7 | H7 | 174.8° | 180.0° |
| S1 | C3 | C4 | C5 | 179.8° | 179.8° |
| S1 | C3 | C4 | H4 | 0.1° | 0.3° |
| S1 | C3 | C8 | C7 | 177.3° | 179.7° |
| S1 | C3 | C8 | N1 | 5.3° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 2.7° | 0.1° |
| C5 | C6 | C7 | H7 | 177.2° | 179.9° |
| H5 | C5 | C6 | C7 | 180.0° | 179.9° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 177.5° | 180.0° |
| H6 | C6 | C7 | C8 | 177.3° | 180.0° |
| H6 | C6 | C7 | H7 | 2.8° | 0.0° |
| H7 | C7 | C8 | N1 | 2.4° | 0.0° |
| C10 | C9 | N2 | H91 | 125.3° | 119.7° |
| C10 | C9 | N2 | H92 | 125.3° | 119.8° |
| C10 | C9 | H91 | H92 | 116.7° | 120.5° |
| C9 | C10 | N3 | H101 | 125.3° | 120.0° |
| C9 | C10 | N3 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 116.5° | 119.9° |
| C9 | C10 | N3 | C11 | 43.9° | 66.9° |
| C10 | C9 | N2 | C12 | 53.9° | 49.0° |
| C9 | C10 | N3 | C13 | 145.0° | 179.0° |
| N2 | C9 | H91 | H92 | 116.7° | 120.5° |
| N2 | C9 | C10 | N3 | 48.7° | 56.0° |
| N2 | C9 | C10 | H101 | 174.0° | 64.0° |
| N2 | C9 | C10 | H102 | 76.6° | 176.0° |
| C9 | N2 | C12 | C11 | 55.2° | 49.0° |
| C9 | N2 | C12 | H121 | 70.1° | 168.7° |
| C9 | N2 | C12 | H122 | 179.6° | 70.8° |
| H91 | C9 | C10 | N3 | 174.0° | 175.6° |
| H91 | C9 | C10 | H101 | 60.7° | 55.7° |
| H91 | C9 | C10 | H102 | 48.7° | 64.3° |
| H91 | C9 | N2 | C12 | 179.2° | 168.7° |
| H92 | C9 | C10 | N3 | 76.6° | 63.8° |
| H92 | C9 | C10 | H101 | 48.7° | 176.2° |
| H92 | C9 | C10 | H102 | 158.1° | 56.2° |
| H92 | C9 | N2 | C12 | 71.4° | 70.8° |
| N3 | C10 | H101 | H102 | 116.6° | 120.0° |
| C10 | N3 | C11 | C12 | 44.7° | 66.9° |
| C10 | N3 | C11 | C13 | 170.7° | 114.1° |
| C10 | N3 | C11 | H111 | 80.5° | 173.1° |
| C10 | N3 | C11 | H112 | 170.0° | 53.1° |
| C10 | N3 | C13 | N4 | 155.6° | 179.7° |
| C10 | N3 | C13 | S2 | 14.6° | 0.1° |
| H101 | C10 | N3 | C11 | 169.2° | 53.1° |
| H101 | C10 | N3 | C13 | 19.7° | 61.1° |
| H102 | C10 | N3 | C11 | 81.3° | 173.1° |
| H102 | C10 | N3 | C13 | 89.7° | 59.0° |
| C12 | C11 | N3 | H111 | 125.2° | 120.0° |
| C12 | C11 | N3 | H112 | 125.3° | 120.0° |
| C12 | C11 | H111 | H112 | 116.9° | 120.0° |
| C11 | C12 | N2 | H121 | 125.3° | 119.7° |
| C11 | C12 | N2 | H122 | 125.2° | 119.8° |
| C11 | C12 | H121 | H122 | 116.8° | 120.5° |
| C12 | C11 | N3 | C13 | 144.5° | 179.0° |
| N3 | C11 | H111 | H112 | 116.9° | 120.0° |
| N3 | C11 | C12 | N2 | 50.6° | 56.0° |
| N3 | C11 | C12 | H121 | 74.6° | 175.7° |
| N3 | C11 | C12 | H122 | 175.8° | 63.8° |
| C11 | N3 | C13 | N4 | 14.7° | 65.7° |
| C11 | N3 | C13 | S2 | 175.2° | 114.5° |
| H111 | C11 | C12 | N2 | 74.6° | 176.0° |
| H111 | C11 | C12 | H121 | 160.2° | 64.3° |
| H111 | C11 | C12 | H122 | 50.6° | 56.3° |
| H111 | C11 | N3 | C13 | 90.2° | 59.0° |
| H112 | C11 | C12 | N2 | 175.9° | 64.0° |
| H112 | C11 | C12 | H121 | 50.7° | 55.7° |
| H112 | C11 | C12 | H122 | 58.9° | 176.2° |
| H112 | C11 | N3 | C13 | 19.3° | 61.0° |
| N2 | C12 | H121 | H122 | 116.6° | 120.5° |
| N3 | C13 | N4 | S2 | 171.2° | 179.9° |
| N3 | C13 | S2 | C14 | 179.9° | 179.9° |
| N3 | C13 | N4 | C15 | 173.3° | 179.7° |
| C13 | N4 | C15 | C14 | 15.4° | 0.5° |
| N4 | C13 | S2 | C14 | 9.0° | 0.2° |
| C13 | N4 | C15 | C16 | 172.3° | 179.8° |
| C13 | S2 | C14 | C15 | 0.0° | 0.0° |
| C13 | S2 | C14 | H14 | 180.0° | 179.9° |
| S2 | C13 | N4 | C15 | 15.4° | 0.4° |
| C15 | C14 | S2 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | N4 | 171.0° | 179.7° |
| C14 | C15 | C16 | O1 | 179.7° | 0.1° |
| C14 | C15 | C16 | O2 | 0.2° | 180.0° |
| S2 | C14 | C15 | C16 | 180.0° | 180.0° |
| S2 | C14 | C15 | N4 | 8.2° | 0.3° |
| H14 | C14 | C15 | C16 | 0.0° | 0.1° |
| H14 | C14 | C15 | N4 | 171.8° | 179.8° |
| C15 | C16 | O1 | O2 | 179.9° | 179.9° |
| C15 | C16 | O2 | C17 | 179.1° | 180.0° |
| N4 | C15 | C16 | O1 | 8.7° | 179.8° |
| N4 | C15 | C16 | O2 | 171.2° | 0.3° |
| O1 | C16 | O2 | C17 | 1.0° | 0.1° |
| C16 | O2 | C17 | C18 | 111.5° | 179.9° |
| C16 | O2 | C17 | H171 | 13.8° | 60.1° |
| C16 | O2 | C17 | H172 | 123.3° | 60.0° |
| C18 | C17 | O2 | H171 | 125.3° | 120.0° |
| C18 | C17 | O2 | H172 | 125.3° | 120.0° |
| C18 | C17 | H171 | H172 | 117.8° | 120.0° |
| C17 | C18 | H181 | H182 | 125.3° | 119.9° |
| C17 | C18 | H181 | H183 | 125.2° | 120.0° |
| C17 | C18 | H182 | H183 | 117.7° | 120.0° |
| O2 | C17 | H171 | H172 | 117.7° | 120.1° |
| O2 | C17 | C18 | H181 | 180.0° | 180.0° |
| O2 | C17 | C18 | H182 | 54.7° | 60.0° |
| O2 | C17 | C18 | H183 | 54.8° | 60.0° |
| H171 | C17 | C18 | H181 | 54.8° | 60.0° |
| H171 | C17 | C18 | H182 | 70.5° | 60.0° |
| H171 | C17 | C18 | H183 | 180.0° | 180.0° |
| H172 | C17 | C18 | H181 | 54.7° | 60.1° |
| H172 | C17 | C18 | H182 | 180.0° | 180.0° |
| H172 | C17 | C18 | H183 | 70.5° | 60.0° |
| H181 | C18 | H182 | H183 | 117.8° | 120.0° |
