MOY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | doub | 1.69Å | 1.65Å | |
| O3 | C17 | doub | 1.23Å | 1.23Å | |
| O4 | C26 | sing | 1.36Å | 1.38Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N1 | C1 | sing | 1.38Å | 1.43Å | |
| N1 | C4 | sing | 1.45Å | 1.52Å | |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| N2 | C2 | sing | 1.42Å | 1.45Å | |
| N2 | C1 | sing | 1.41Å | 1.37Å | |
| N2 | C5 | sing | 1.47Å | 1.49Å | |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.35Å | 1.41Å | |
| C3 | C17 | sing | 1.48Å | 1.51Å | |
| C3 | C4 | sing | 1.50Å | 1.56Å | |
| C4 | C24 | sing | 1.50Å | 1.59Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C6 | H62 | sing | 1.08Å | 1.10Å | |
| C6 | H63 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.48Å | 1.51Å | |
| C18 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C21 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C24 | C25 | doub | 1.39Å | 1.44Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.43Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C26 | C27 | doub | 1.40Å | 1.42Å | Aromatic |
| C27 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C28 | C29 | doub | 1.39Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| C29 | H29 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C1 | N1 | 120.6° | 116.7° |
| S | C1 | N2 | 124.2° | 126.7° |
| O3 | C17 | C3 | 117.8° | 120.2° |
| O3 | C17 | C18 | 120.2° | 120.9° |
| C26 | O4 | HO4 | 109.5° | 110.3° |
| O4 | C26 | C25 | 119.3° | 120.0° |
| O4 | C26 | C27 | 120.3° | 120.0° |
| C1 | N1 | C4 | 116.1° | 125.6° |
| C1 | N1 | HN1 | 121.9° | 116.9° |
| N1 | C1 | N2 | 115.2° | 116.5° |
| C4 | N1 | HN1 | 121.9° | 117.0° |
| N1 | C4 | C3 | 105.0° | 110.4° |
| N1 | C4 | C24 | 110.1° | 109.5° |
| N1 | C4 | H4 | 113.6° | 106.0° |
| C2 | N2 | C1 | 121.5° | 121.3° |
| C2 | N2 | C5 | 119.9° | 118.1° |
| N2 | C2 | C6 | 115.0° | 117.2° |
| N2 | C2 | C3 | 115.9° | 119.7° |
| C1 | N2 | C5 | 118.7° | 120.5° |
| N2 | C5 | H51 | 109.5° | 110.1° |
| N2 | C5 | H52 | 109.5° | 110.2° |
| N2 | C5 | H53 | 109.5° | 110.2° |
| C6 | C2 | C3 | 129.1° | 123.1° |
| C2 | C6 | H61 | 109.5° | 108.8° |
| C2 | C6 | H62 | 109.5° | 108.8° |
| C2 | C6 | H63 | 109.5° | 108.8° |
| C2 | C3 | C17 | 130.5° | 122.8° |
| C2 | C3 | C4 | 114.2° | 122.7° |
| C17 | C3 | C4 | 114.6° | 114.4° |
| C3 | C17 | C18 | 121.9° | 118.8° |
| C3 | C4 | C24 | 114.1° | 111.8° |
| C3 | C4 | H4 | 109.7° | 110.5° |
| C24 | C4 | H4 | 104.5° | 108.4° |
| C4 | C24 | C25 | 116.7° | 119.9° |
| C4 | C24 | C29 | 125.3° | 119.8° |
| H51 | C5 | H52 | 109.5° | 108.8° |
| H51 | C5 | H53 | 109.4° | 108.7° |
| H52 | C5 | H53 | 109.5° | 108.7° |
| H61 | C6 | H62 | 109.5° | 110.3° |
| H61 | C6 | H63 | 109.4° | 110.3° |
| H62 | C6 | H63 | 109.5° | 109.8° |
| C17 | C18 | C23 | 121.9° | 119.0° |
| C17 | C18 | C19 | 118.9° | 119.0° |
| C23 | C18 | C19 | 119.2° | 121.9° |
| C18 | C23 | C22 | 120.4° | 119.0° |
| C18 | C23 | H23 | 119.8° | 121.6° |
| C18 | C19 | C20 | 119.4° | 119.1° |
| C18 | C19 | H19 | 120.3° | 121.5° |
| C20 | C19 | H19 | 120.3° | 119.4° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | 119.7° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | C23 | 121.2° | 120.0° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C23 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | H23 | 119.8° | 119.4° |
| C25 | C24 | C29 | 118.0° | 120.3° |
| C24 | C25 | C26 | 120.4° | 119.9° |
| C24 | C25 | H25 | 119.8° | 120.3° |
| C24 | C29 | C28 | 120.6° | 119.8° |
| C24 | C29 | H29 | 119.7° | 120.6° |
| C26 | C25 | H25 | 119.8° | 119.9° |
| C25 | C26 | C27 | 120.4° | 120.0° |
| C26 | C27 | C28 | 119.7° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.3° |
| C28 | C27 | H27 | 120.2° | 119.7° |
| C27 | C28 | C29 | 120.8° | 120.0° |
| C27 | C28 | H28 | 119.6° | 120.0° |
| C29 | C28 | H28 | 119.6° | 120.0° |
| C28 | C29 | H29 | 119.7° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | N1 | N2 | 179.8° | 178.2° |
| S | C1 | N1 | C4 | 165.3° | 171.0° |
| S | C1 | N1 | HN1 | 14.7° | 1.1° |
| S | C1 | N2 | C2 | 149.3° | 170.8° |
| S | C1 | N2 | C5 | 28.6° | 5.6° |
| O3 | C17 | C3 | C2 | 147.1° | 91.1° |
| O3 | C17 | C3 | C18 | 177.3° | 178.9° |
| O3 | C17 | C3 | C4 | 22.5° | 88.0° |
| O3 | C17 | C18 | C23 | 143.9° | 1.1° |
| O3 | C17 | C18 | C19 | 36.1° | 178.9° |
| O4 | C26 | C25 | C24 | 179.7° | 179.9° |
| O4 | C26 | C25 | C27 | 179.7° | 180.0° |
| O4 | C26 | C25 | H25 | 0.3° | 0.1° |
| O4 | C26 | C27 | C28 | 179.9° | 179.9° |
| O4 | C26 | C27 | H27 | 0.1° | 0.1° |
| HO4 | O4 | C26 | C25 | 157.9° | 169.4° |
| HO4 | O4 | C26 | C27 | 22.5° | 10.5° |
| C1 | N1 | C4 | HN1 | 180.0° | 172.1° |
| N1 | C1 | N2 | C2 | 30.4° | 7.2° |
| N1 | C1 | N2 | C5 | 151.6° | 176.3° |
| C1 | N1 | C4 | C3 | 53.4° | 21.2° |
| C1 | N1 | C4 | C24 | 69.9° | 102.3° |
| C1 | N1 | C4 | H4 | 173.2° | 141.0° |
| C4 | N1 | C1 | N2 | 14.9° | 10.8° |
| N1 | C4 | C3 | C2 | 52.0° | 15.6° |
| N1 | C4 | C3 | C17 | 136.6° | 165.3° |
| N1 | C4 | C3 | C24 | 120.7° | 122.1° |
| N1 | C4 | C3 | H4 | 122.5° | 117.0° |
| N1 | C4 | C24 | H4 | 122.4° | 115.2° |
| N1 | C4 | C24 | C25 | 38.1° | 64.7° |
| N1 | C4 | C24 | C29 | 141.5° | 115.2° |
| HN1 | N1 | C1 | N2 | 165.1° | 177.1° |
| HN1 | N1 | C4 | C3 | 126.7° | 166.6° |
| HN1 | N1 | C4 | C24 | 110.1° | 69.9° |
| HN1 | N1 | C4 | H4 | 6.8° | 46.9° |
| C2 | N2 | C1 | C5 | 178.0° | 176.4° |
| N2 | C2 | C6 | C3 | 178.4° | 178.9° |
| N2 | C2 | C3 | C17 | 176.2° | 179.6° |
| N2 | C2 | C3 | C4 | 14.2° | 0.6° |
| C2 | N2 | C5 | H51 | 113.8° | 10.3° |
| C2 | N2 | C5 | H52 | 6.2° | 130.3° |
| C2 | N2 | C5 | H53 | 126.2° | 109.7° |
| N2 | C2 | C6 | H61 | 69.8° | 137.4° |
| N2 | C2 | C6 | H62 | 170.2° | 102.4° |
| N2 | C2 | C6 | H63 | 50.2° | 17.2° |
| C1 | N2 | C2 | C6 | 147.9° | 166.9° |
| C1 | N2 | C2 | C3 | 30.8° | 12.1° |
| C1 | N2 | C5 | H51 | 68.2° | 173.2° |
| C1 | N2 | C5 | H52 | 171.8° | 53.2° |
| C1 | N2 | C5 | H53 | 51.8° | 66.8° |
| C5 | N2 | C2 | C6 | 30.1° | 9.6° |
| C5 | N2 | C2 | C3 | 151.3° | 171.5° |
| N2 | C5 | H51 | H52 | 120.0° | 120.9° |
| N2 | C5 | H51 | H53 | 120.0° | 120.8° |
| N2 | C5 | H52 | H53 | 120.0° | 120.9° |
| C6 | C2 | C3 | C17 | 2.2° | 1.5° |
| C6 | C2 | C3 | C4 | 167.4° | 179.5° |
| C2 | C6 | H61 | H62 | 120.0° | 119.3° |
| C2 | C6 | H61 | H63 | 120.0° | 119.2° |
| C2 | C6 | H62 | H63 | 120.0° | 119.0° |
| C2 | C3 | C17 | C4 | 169.6° | 179.1° |
| C2 | C3 | C4 | C24 | 68.7° | 106.5° |
| C2 | C3 | C4 | H4 | 174.5° | 132.6° |
| C3 | C2 | C6 | H61 | 111.8° | 41.5° |
| C3 | C2 | C6 | H62 | 8.2° | 78.7° |
| C3 | C2 | C6 | H63 | 128.2° | 161.7° |
| C2 | C3 | C17 | C18 | 35.6° | 90.0° |
| C17 | C3 | C4 | C24 | 102.7° | 72.6° |
| C17 | C3 | C4 | H4 | 14.1° | 48.3° |
| C3 | C17 | C18 | C23 | 33.3° | 180.0° |
| C3 | C17 | C18 | C19 | 146.7° | 0.0° |
| C3 | C4 | C24 | H4 | 119.8° | 122.1° |
| C4 | C3 | C17 | C18 | 154.7° | 90.9° |
| C3 | C4 | C24 | C25 | 155.9° | 57.9° |
| C3 | C4 | C24 | C29 | 23.7° | 122.1° |
| C4 | C24 | C25 | C29 | 179.7° | 180.0° |
| C4 | C24 | C25 | C26 | 179.6° | 180.0° |
| C4 | C24 | C25 | H25 | 0.4° | 0.0° |
| C4 | C24 | C29 | C28 | 179.6° | 180.0° |
| C4 | C24 | C29 | H29 | 0.4° | 0.1° |
| H4 | C4 | C24 | C25 | 84.3° | 180.0° |
| H4 | C4 | C24 | C29 | 96.1° | 0.0° |
| H51 | C5 | H52 | H53 | 120.0° | 118.3° |
| H61 | C6 | H62 | H63 | 120.0° | 121.8° |
| C17 | C18 | C23 | C19 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 179.5° | 180.0° |
| C17 | C18 | C19 | H19 | 0.5° | 0.0° |
| C17 | C18 | C23 | C22 | 179.4° | 180.0° |
| C17 | C18 | C23 | H23 | 0.6° | 0.0° |
| C23 | C18 | C19 | C20 | 0.5° | 0.0° |
| C23 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | C23 | C22 | C21 | 0.5° | 0.0° |
| C18 | C23 | C22 | H23 | 180.0° | 180.0° |
| C18 | C23 | C22 | H22 | 179.5° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | H20 | 179.7° | 179.9° |
| C19 | C18 | C23 | C22 | 0.6° | 0.0° |
| C19 | C18 | C23 | H23 | 179.4° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.6° | 180.0° |
| H19 | C19 | C20 | H20 | 0.3° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H22 | 179.7° | 179.9° |
| H20 | C20 | C21 | C22 | 179.8° | 179.9° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.4° | 180.0° |
| H21 | C21 | C22 | C23 | 179.6° | 180.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.0° |
| H22 | C22 | C23 | H23 | 0.6° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C29 | C28 | 0.1° | 0.0° |
| C25 | C24 | C29 | H29 | 179.9° | 180.0° |
| C29 | C24 | C25 | C26 | 0.1° | 0.0° |
| C29 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C29 | C28 | C27 | 0.1° | 0.0° |
| C24 | C29 | C28 | H29 | 180.0° | 180.0° |
| C24 | C29 | C28 | H28 | 179.9° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C25 | C26 | C27 | H27 | 179.7° | 179.9° |
| H25 | C25 | C26 | C27 | 179.9° | 179.9° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | C29 | 0.3° | 0.0° |
| C26 | C27 | C28 | H28 | 179.7° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| H27 | C27 | C28 | C29 | 179.7° | 179.9° |
| H27 | C27 | C28 | H28 | 0.3° | 0.1° |
| H28 | C28 | C29 | H29 | 0.1° | 0.0° |
