S8M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | N24 | doub | 1.29Å | 1.37Å | Aromatic |
| N23 | N22 | sing | 1.29Å | 1.36Å | Aromatic |
| N24 | N25 | sing | 1.29Å | 1.33Å | Aromatic |
| N22 | C21 | sing | 1.35Å | 1.32Å | Aromatic |
| N25 | C21 | doub | 1.31Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| N26 | C20 | sing | 1.47Å | 1.42Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| C18 | S17 | sing | 1.81Å | 1.78Å | |
| S17 | C16 | sing | 1.81Å | 1.79Å | |
| C16 | C14 | sing | 1.53Å | 1.47Å | |
| C14 | C13 | sing | 1.54Å | 1.51Å | |
| C14 | O15 | sing | 1.44Å | 1.46Å | |
| O27 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | C12 | sing | 1.55Å | 1.48Å | |
| O15 | C11 | sing | 1.44Å | 1.43Å | |
| C11 | C12 | sing | 1.55Å | 1.51Å | |
| C11 | N10 | sing | 1.47Å | 1.42Å | |
| C12 | O28 | sing | 1.43Å | 1.44Å | |
| N10 | C09 | sing | 1.36Å | 1.36Å | Aromatic |
| N10 | C03 | sing | 1.37Å | 1.37Å | Aromatic |
| C09 | N08 | doub | 1.30Å | 1.36Å | Aromatic |
| C03 | N02 | doub | 1.33Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.41Å | Aromatic |
| N02 | C01 | sing | 1.32Å | 1.33Å | Aromatic |
| N08 | C04 | sing | 1.36Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.45Å | Aromatic |
| C01 | N06 | doub | 1.32Å | 1.33Å | Aromatic |
| N06 | C05 | sing | 1.33Å | 1.33Å | Aromatic |
| C05 | N07 | sing | 1.38Å | 1.46Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| N07 | H2 | sing | 0.97Å | 1.00Å | |
| N07 | H3 | sing | 0.97Å | 1.00Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| N26 | H17 | sing | 1.01Å | 1.00Å | |
| N26 | H18 | sing | 1.01Å | 1.00Å | |
| O27 | H20 | sing | 0.97Å | 0.95Å | |
| O28 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | N23 | N22 | 108.4° | 108.8° |
| N23 | N24 | N25 | 107.9° | 109.4° |
| N23 | N22 | C21 | 107.7° | 107.1° |
| N23 | N22 | H16 | 126.2° | 126.4° |
| N24 | N25 | C21 | 107.4° | 108.0° |
| N22 | C21 | N25 | 108.7° | 106.7° |
| N22 | C21 | C20 | 126.8° | 126.7° |
| C21 | N22 | H16 | 126.2° | 126.5° |
| N25 | C21 | C20 | 124.6° | 126.7° |
| C21 | C20 | N26 | 109.0° | 109.5° |
| C21 | C20 | C19 | 107.0° | 109.5° |
| C21 | C20 | H15 | 109.4° | 109.5° |
| N26 | C20 | C19 | 111.1° | 109.5° |
| N26 | C20 | H15 | 110.8° | 109.4° |
| C20 | N26 | H17 | 109.5° | 111.1° |
| C20 | N26 | H18 | 109.5° | 111.0° |
| C20 | C19 | C18 | 115.6° | 109.5° |
| C20 | C19 | H13 | 107.9° | 109.5° |
| C20 | C19 | H14 | 107.9° | 109.5° |
| C19 | C20 | H15 | 109.5° | 109.5° |
| C19 | C18 | S17 | 105.7° | 109.5° |
| C19 | C18 | H11 | 110.4° | 109.5° |
| C19 | C18 | H12 | 110.4° | 109.5° |
| C18 | C19 | H13 | 107.9° | 109.5° |
| C18 | C19 | H14 | 107.9° | 109.5° |
| C18 | S17 | C16 | 107.8° | 103.0° |
| S17 | C18 | H11 | 110.4° | 109.5° |
| S17 | C18 | H12 | 110.4° | 109.4° |
| S17 | C16 | C14 | 113.3° | 109.5° |
| S17 | C16 | H9 | 108.5° | 109.5° |
| S17 | C16 | H10 | 108.5° | 109.4° |
| C16 | C14 | C13 | 113.5° | 109.9° |
| C16 | C14 | O15 | 111.4° | 109.9° |
| C16 | C14 | H8 | 108.8° | 110.0° |
| C14 | C16 | H9 | 108.5° | 109.4° |
| C14 | C16 | H10 | 108.5° | 109.5° |
| C13 | C14 | O15 | 106.1° | 107.3° |
| C14 | C13 | O27 | 110.9° | 110.6° |
| C14 | C13 | C12 | 104.8° | 104.2° |
| C14 | C13 | H7 | 109.7° | 110.4° |
| C13 | C14 | H8 | 108.1° | 109.8° |
| C14 | O15 | C11 | 106.0° | 106.9° |
| O15 | C14 | H8 | 108.8° | 109.9° |
| O27 | C13 | C12 | 110.0° | 110.5° |
| O27 | C13 | H7 | 111.2° | 110.5° |
| C13 | O27 | H20 | 109.5° | 114.0° |
| C13 | C12 | C11 | 105.6° | 102.1° |
| C13 | C12 | O28 | 111.8° | 110.9° |
| C13 | C12 | H6 | 109.8° | 110.9° |
| C12 | C13 | H7 | 110.1° | 110.5° |
| O15 | C11 | C12 | 103.1° | 103.5° |
| O15 | C11 | N10 | 108.3° | 110.6° |
| O15 | C11 | H5 | 110.9° | 110.8° |
| C12 | C11 | N10 | 113.2° | 110.6° |
| C11 | C12 | O28 | 109.7° | 110.9° |
| C12 | C11 | H5 | 109.8° | 110.6° |
| C11 | C12 | H6 | 109.4° | 110.9° |
| C11 | N10 | C09 | 125.8° | 126.3° |
| C11 | N10 | C03 | 125.7° | 126.2° |
| N10 | C11 | H5 | 111.2° | 110.5° |
| O28 | C12 | H6 | 110.4° | 110.8° |
| C12 | O28 | H21 | 109.5° | 114.0° |
| C09 | N10 | C03 | 108.5° | 107.4° |
| N10 | C09 | N08 | 108.4° | 110.0° |
| N10 | C09 | H4 | 125.8° | 124.9° |
| N10 | C03 | N02 | 134.7° | 135.0° |
| N10 | C03 | C04 | 107.7° | 106.0° |
| C09 | N08 | C04 | 109.4° | 109.4° |
| N08 | C09 | H4 | 125.8° | 125.0° |
| N02 | C03 | C04 | 117.5° | 119.0° |
| C03 | N02 | C01 | 122.0° | 120.7° |
| C03 | C04 | N08 | 106.0° | 107.1° |
| C03 | C04 | C05 | 118.9° | 118.2° |
| N02 | C01 | N06 | 122.3° | 122.5° |
| N02 | C01 | H1 | 118.9° | 118.8° |
| N08 | C04 | C05 | 135.1° | 134.7° |
| C04 | C05 | N06 | 118.2° | 118.5° |
| C04 | C05 | N07 | 122.0° | 120.8° |
| C01 | N06 | C05 | 121.1° | 121.2° |
| N06 | C01 | H1 | 118.9° | 118.8° |
| N06 | C05 | N07 | 119.8° | 120.8° |
| C05 | N07 | H2 | 109.5° | 120.0° |
| C05 | N07 | H3 | 109.5° | 120.0° |
| H2 | N07 | H3 | 109.4° | 120.0° |
| H9 | C16 | H10 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.4° |
| H17 | N26 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | N23 | N22 | C21 | 0.4° | 0.1° |
| N23 | N24 | N25 | C21 | 0.9° | 0.5° |
| N24 | N23 | N22 | H16 | 179.6° | 180.0° |
| N22 | N23 | N24 | N25 | 0.3° | 0.3° |
| N23 | N22 | C21 | H16 | 180.0° | 179.9° |
| N23 | N22 | C21 | N25 | 0.9° | 0.2° |
| N23 | N22 | C21 | C20 | 179.5° | 179.9° |
| N24 | N25 | C21 | N22 | 1.1° | 0.4° |
| N24 | N25 | C21 | C20 | 179.3° | 179.9° |
| N22 | C21 | N25 | C20 | 179.5° | 179.7° |
| N22 | C21 | C20 | N26 | 10.8° | 5.0° |
| N22 | C21 | C20 | C19 | 131.0° | 125.0° |
| N22 | C21 | C20 | H15 | 110.5° | 115.0° |
| N25 | C21 | C20 | N26 | 168.7° | 175.4° |
| N25 | C21 | C20 | C19 | 48.5° | 55.4° |
| N25 | C21 | C20 | H15 | 70.1° | 64.7° |
| N25 | C21 | N22 | H16 | 179.0° | 179.7° |
| C21 | C20 | N26 | C19 | 117.6° | 120.0° |
| C21 | C20 | N26 | H15 | 120.4° | 120.0° |
| C21 | C20 | C19 | H15 | 118.4° | 120.1° |
| C21 | C20 | C19 | C18 | 57.1° | 175.0° |
| C21 | C20 | C19 | H13 | 63.9° | 55.0° |
| C21 | C20 | C19 | H14 | 177.9° | 65.0° |
| C20 | C21 | N22 | H16 | 0.5° | 0.0° |
| C21 | C20 | N26 | H17 | 180.0° | 63.9° |
| C21 | C20 | N26 | H18 | 60.0° | 60.0° |
| N26 | C20 | C19 | H15 | 122.7° | 120.0° |
| N26 | C20 | C19 | C18 | 61.8° | 65.0° |
| N26 | C20 | C19 | H13 | 177.3° | 175.0° |
| N26 | C20 | C19 | H14 | 59.1° | 55.0° |
| C20 | N26 | H17 | H18 | 120.0° | 124.0° |
| C20 | C19 | C18 | H13 | 120.9° | 120.0° |
| C20 | C19 | C18 | H14 | 120.9° | 120.1° |
| C20 | C19 | C18 | S17 | 176.9° | 180.0° |
| C20 | C19 | C18 | H11 | 57.6° | 60.0° |
| C20 | C19 | C18 | H12 | 63.7° | 60.0° |
| C20 | C19 | H13 | H14 | 117.2° | 120.0° |
| C19 | C20 | N26 | H17 | 62.4° | 176.1° |
| C19 | C20 | N26 | H18 | 177.6° | 60.0° |
| C19 | C18 | S17 | H11 | 119.4° | 120.0° |
| C19 | C18 | S17 | H12 | 119.4° | 120.0° |
| C19 | C18 | S17 | C16 | 98.0° | 180.0° |
| C19 | C18 | H11 | H12 | 121.8° | 120.0° |
| C18 | C19 | H13 | H14 | 117.2° | 120.0° |
| C18 | C19 | C20 | H15 | 175.5° | 54.9° |
| C18 | S17 | C16 | C14 | 92.5° | 180.0° |
| C18 | S17 | C16 | H9 | 28.1° | 60.0° |
| C18 | S17 | C16 | H10 | 146.9° | 60.0° |
| S17 | C18 | H11 | H12 | 121.7° | 120.0° |
| S17 | C18 | C19 | H13 | 62.2° | 60.0° |
| S17 | C18 | C19 | H14 | 56.1° | 60.0° |
| S17 | C16 | C14 | H9 | 120.6° | 120.0° |
| S17 | C16 | C14 | H10 | 120.6° | 120.0° |
| S17 | C16 | C14 | C13 | 60.2° | 175.0° |
| S17 | C16 | C14 | O15 | 179.8° | 67.2° |
| S17 | C16 | C14 | H8 | 60.2° | 54.0° |
| S17 | C16 | H9 | H10 | 118.2° | 120.0° |
| C16 | S17 | C18 | H11 | 21.4° | 60.0° |
| C16 | S17 | C18 | H12 | 142.6° | 60.0° |
| C16 | C14 | C13 | O15 | 122.6° | 119.4° |
| C16 | C14 | C13 | H8 | 120.8° | 121.2° |
| C16 | C14 | O15 | H8 | 119.9° | 121.2° |
| C16 | C14 | C13 | O27 | 111.6° | 119.8° |
| C16 | C14 | C13 | C12 | 129.8° | 121.4° |
| C16 | C14 | O15 | C11 | 152.9° | 145.9° |
| C16 | C14 | C13 | H7 | 11.6° | 2.8° |
| C14 | C16 | H9 | H10 | 118.2° | 120.0° |
| C13 | C14 | O15 | H8 | 116.1° | 119.4° |
| C14 | C13 | O27 | C12 | 115.4° | 114.8° |
| C14 | C13 | O27 | H7 | 122.3° | 122.6° |
| C14 | C13 | C12 | H7 | 117.9° | 118.6° |
| C13 | C14 | O15 | C11 | 28.9° | 26.5° |
| C14 | C13 | C12 | C11 | 15.8° | 20.9° |
| C14 | C13 | C12 | O28 | 135.0° | 139.1° |
| C14 | C13 | C12 | H6 | 102.1° | 97.3° |
| C13 | C14 | C16 | H9 | 179.2° | 55.0° |
| C13 | C14 | C16 | H10 | 60.4° | 65.0° |
| C14 | C13 | O27 | H20 | 180.0° | 176.3° |
| O15 | C14 | C13 | O27 | 125.8° | 120.8° |
| O15 | C14 | C13 | C12 | 7.2° | 2.0° |
| C14 | O15 | C11 | C12 | 38.4° | 40.1° |
| C14 | O15 | C11 | N10 | 158.6° | 158.6° |
| C14 | O15 | C11 | H5 | 79.1° | 78.5° |
| O15 | C14 | C13 | H7 | 111.0° | 116.6° |
| O15 | C14 | C16 | H9 | 59.6° | 172.8° |
| O15 | C14 | C16 | H10 | 59.2° | 52.8° |
| O27 | C13 | C12 | H7 | 122.8° | 122.6° |
| O27 | C13 | C12 | C11 | 103.5° | 97.9° |
| O27 | C13 | C12 | O28 | 15.8° | 20.3° |
| O27 | C13 | C12 | H6 | 138.7° | 143.9° |
| O27 | C13 | C14 | H8 | 9.2° | 1.3° |
| C13 | C12 | C11 | O15 | 33.5° | 37.0° |
| C13 | C12 | C11 | O28 | 120.6° | 118.2° |
| C13 | C12 | C11 | H6 | 118.1° | 118.2° |
| C13 | C12 | C11 | N10 | 150.3° | 155.5° |
| C13 | C12 | O28 | H6 | 122.5° | 123.7° |
| C13 | C12 | C11 | H5 | 84.8° | 81.7° |
| C12 | C13 | C14 | H8 | 109.4° | 117.4° |
| C12 | C13 | O27 | H20 | 64.6° | 61.4° |
| C13 | C12 | O28 | H21 | 180.0° | 67.3° |
| O15 | C11 | C12 | N10 | 116.8° | 118.5° |
| O15 | C11 | C12 | H5 | 118.3° | 118.7° |
| O15 | C11 | N10 | H5 | 122.1° | 123.0° |
| O15 | C11 | C12 | O28 | 154.1° | 155.3° |
| O15 | C11 | N10 | C09 | 62.7° | 19.0° |
| O15 | C11 | N10 | C03 | 117.7° | 160.9° |
| O15 | C11 | C12 | H6 | 84.6° | 81.2° |
| C11 | O15 | C14 | H8 | 87.2° | 92.9° |
| C12 | C11 | N10 | H5 | 124.2° | 122.9° |
| C11 | C12 | O28 | H6 | 120.7° | 123.6° |
| C12 | C11 | N10 | C09 | 51.0° | 95.0° |
| C12 | C11 | N10 | C03 | 128.6° | 85.0° |
| C11 | C12 | C13 | H7 | 133.7° | 139.5° |
| C11 | C12 | O28 | H21 | 63.2° | 180.0° |
| N10 | C11 | C12 | O28 | 89.1° | 86.3° |
| C11 | N10 | C09 | C03 | 179.7° | 180.0° |
| C11 | N10 | C09 | N08 | 179.7° | 180.0° |
| C11 | N10 | C03 | N02 | 1.7° | 0.0° |
| C11 | N10 | C03 | C04 | 179.3° | 180.0° |
| C11 | N10 | C09 | H4 | 0.3° | 0.0° |
| N10 | C11 | C12 | H6 | 32.2° | 37.3° |
| O28 | C12 | C11 | H5 | 35.8° | 36.5° |
| O28 | C12 | C13 | H7 | 107.1° | 102.3° |
| N10 | C09 | N08 | H4 | 180.0° | 180.0° |
| C09 | N10 | C03 | N02 | 178.6° | 180.0° |
| C09 | N10 | C03 | C04 | 1.0° | 0.0° |
| N10 | C09 | N08 | C04 | 0.0° | 0.0° |
| C09 | N10 | C11 | H5 | 175.2° | 142.1° |
| C03 | N10 | C09 | N08 | 0.6° | 0.0° |
| N10 | C03 | N02 | C04 | 177.4° | 180.0° |
| N10 | C03 | N02 | C01 | 178.5° | 180.0° |
| N10 | C03 | C04 | N08 | 1.1° | 0.0° |
| N10 | C03 | C04 | C05 | 178.6° | 180.0° |
| C03 | N10 | C09 | H4 | 179.4° | 180.0° |
| C03 | N10 | C11 | H5 | 4.4° | 37.9° |
| C09 | N08 | C04 | C03 | 0.7° | 0.0° |
| C09 | N08 | C04 | C05 | 178.8° | 180.0° |
| N02 | C03 | C04 | N08 | 179.1° | 180.0° |
| N02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C03 | N02 | C01 | N06 | 0.6° | 0.1° |
| C03 | N02 | C01 | H1 | 179.4° | 179.7° |
| C04 | C03 | N02 | C01 | 1.1° | 0.0° |
| C03 | C04 | N08 | C05 | 179.5° | 180.0° |
| C03 | C04 | C05 | N06 | 0.5° | 0.0° |
| C03 | C04 | C05 | N07 | 179.4° | 180.0° |
| N02 | C01 | N06 | H1 | 180.0° | 179.8° |
| N02 | C01 | N06 | C05 | 0.6° | 0.0° |
| N08 | C04 | C05 | N06 | 180.0° | 180.0° |
| N08 | C04 | C05 | N07 | 1.1° | 0.0° |
| C04 | N08 | C09 | H4 | 179.9° | 179.9° |
| C04 | C05 | N06 | C01 | 1.1° | 0.0° |
| C04 | C05 | N06 | N07 | 178.9° | 180.0° |
| C04 | C05 | N07 | H2 | 178.9° | 0.1° |
| C04 | C05 | N07 | H3 | 61.1° | 180.0° |
| C01 | N06 | C05 | N07 | 180.0° | 180.0° |
| C05 | N06 | C01 | H1 | 179.4° | 179.7° |
| N06 | C05 | N07 | H2 | 0.0° | 179.9° |
| N06 | C05 | N07 | H3 | 120.0° | 0.0° |
| C05 | N07 | H2 | H3 | 120.0° | 179.9° |
| H5 | C11 | C12 | H6 | 157.1° | 160.1° |
| H6 | C12 | C13 | H7 | 15.8° | 21.3° |
| H6 | C12 | O28 | H21 | 57.5° | 56.3° |
| H7 | C13 | C14 | H8 | 132.4° | 124.0° |
| H7 | C13 | O27 | H20 | 57.7° | 61.2° |
| H8 | C14 | C16 | H9 | 60.4° | 66.0° |
| H8 | C14 | C16 | H10 | 179.2° | 173.9° |
| H11 | C18 | C19 | H13 | 178.5° | 180.0° |
| H11 | C18 | C19 | H14 | 63.3° | 60.0° |
| H12 | C18 | C19 | H13 | 57.2° | 60.0° |
| H12 | C18 | C19 | H14 | 175.5° | 180.0° |
| H13 | C19 | C20 | H15 | 54.6° | 65.1° |
| H14 | C19 | C20 | H15 | 63.6° | 175.0° |
| H15 | C20 | N26 | H17 | 59.6° | 56.1° |
| H15 | C20 | N26 | H18 | 60.4° | 179.9° |
