57G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C5 | sing | 1.51Å | 1.51Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| O20 | S18 | doub | 1.42Å | 1.43Å | |
| C5 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.49Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
| C24 | N21 | sing | 1.46Å | 1.47Å | |
| C29 | O1 | sing | 1.43Å | 1.42Å | |
| C29 | C27 | sing | 1.51Å | 1.50Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| C4 | C27 | sing | 1.47Å | 1.50Å | |
| C4 | C3 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.50Å | |
| C7 | C3 | doub | 1.36Å | 1.50Å | Aromatic |
| N21 | S18 | sing | 1.66Å | 1.52Å | |
| N21 | C22 | sing | 1.46Å | 1.46Å | |
| C27 | O28 | doub | 1.21Å | 1.22Å | |
| S18 | O19 | doub | 1.42Å | 1.46Å | |
| S18 | C13 | sing | 1.76Å | 1.63Å | |
| C8 | N10 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.37Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.37Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| N10 | H25 | sing | 0.97Å | 1.00Å | |
| O17 | H26 | sing | 0.97Å | 0.95Å | |
| O1 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C5 | N6 | 120.9° | 125.8° |
| C26 | C5 | C4 | 132.2° | 125.8° |
| C5 | C26 | H16 | 109.5° | 109.4° |
| C5 | C26 | H17 | 109.5° | 109.5° |
| C5 | C26 | H18 | 109.4° | 109.5° |
| C25 | C24 | N21 | 112.7° | 109.5° |
| C25 | C24 | H7 | 108.6° | 109.5° |
| C25 | C24 | H8 | 108.7° | 109.5° |
| C24 | C25 | H9 | 109.5° | 109.4° |
| C24 | C25 | H10 | 109.5° | 109.5° |
| C24 | C25 | H11 | 109.5° | 109.5° |
| O20 | S18 | N21 | 109.8° | 106.4° |
| O20 | S18 | O19 | 106.3° | 123.2° |
| O20 | S18 | C13 | 110.0° | 106.4° |
| N6 | C5 | C4 | 106.9° | 108.3° |
| C5 | N6 | C7 | 111.4° | 109.3° |
| C5 | N6 | H24 | 124.3° | 125.4° |
| C5 | C4 | C27 | 125.4° | 126.5° |
| C5 | C4 | C3 | 108.5° | 107.0° |
| N6 | C7 | C8 | 124.0° | 125.8° |
| N6 | C7 | C3 | 109.8° | 108.4° |
| C7 | N6 | H24 | 124.3° | 125.3° |
| C24 | N21 | S18 | 119.0° | 120.0° |
| C24 | N21 | C22 | 120.9° | 120.0° |
| N21 | C24 | H7 | 108.7° | 109.5° |
| N21 | C24 | H8 | 108.7° | 109.4° |
| O1 | C29 | C27 | 115.0° | 109.4° |
| O1 | C29 | H12 | 108.1° | 109.5° |
| O1 | C29 | H13 | 108.1° | 109.5° |
| C29 | O1 | H27 | 109.5° | 113.9° |
| C29 | C27 | C4 | 116.4° | 120.0° |
| C29 | C27 | O28 | 121.5° | 120.1° |
| C27 | C29 | H12 | 108.1° | 109.5° |
| C27 | C29 | H13 | 108.1° | 109.5° |
| O9 | C8 | C7 | 115.0° | 120.0° |
| O9 | C8 | N10 | 121.3° | 120.0° |
| C27 | C4 | C3 | 126.1° | 126.5° |
| C4 | C27 | O28 | 122.1° | 120.0° |
| C4 | C3 | C7 | 103.3° | 107.0° |
| C4 | C3 | C2 | 128.3° | 126.5° |
| C8 | C7 | C3 | 126.2° | 125.8° |
| C7 | C8 | N10 | 123.6° | 120.0° |
| C7 | C3 | C2 | 128.4° | 126.5° |
| S18 | N21 | C22 | 120.1° | 120.0° |
| N21 | S18 | O19 | 108.9° | 106.4° |
| N21 | S18 | C13 | 108.8° | 107.2° |
| N21 | C22 | C23 | 107.3° | 109.5° |
| N21 | C22 | H22 | 110.0° | 109.5° |
| N21 | C22 | H23 | 110.0° | 109.5° |
| O19 | S18 | C13 | 113.0° | 106.4° |
| S18 | C13 | C12 | 121.5° | 119.9° |
| S18 | C13 | C14 | 120.5° | 119.9° |
| C8 | N10 | C11 | 126.1° | 120.0° |
| C8 | N10 | H25 | 116.9° | 120.0° |
| C3 | C2 | C1 | 111.6° | 109.5° |
| C3 | C2 | H5 | 108.9° | 109.4° |
| C3 | C2 | H6 | 108.9° | 109.4° |
| C13 | C12 | C11 | 121.1° | 119.9° |
| C12 | C13 | C14 | 117.9° | 120.2° |
| C13 | C12 | H1 | 119.5° | 120.0° |
| C12 | C11 | N10 | 126.5° | 120.1° |
| C12 | C11 | C16 | 119.2° | 119.8° |
| C11 | C12 | H1 | 119.4° | 120.0° |
| C22 | C23 | H19 | 109.5° | 109.4° |
| C22 | C23 | H20 | 109.5° | 109.4° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C23 | C22 | H22 | 110.0° | 109.4° |
| C23 | C22 | H23 | 110.0° | 109.5° |
| C13 | C14 | C15 | 121.4° | 120.2° |
| C13 | C14 | H15 | 119.3° | 119.9° |
| N10 | C11 | C16 | 114.4° | 120.1° |
| C11 | N10 | H25 | 117.0° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C1 | C2 | H6 | 108.9° | 109.5° |
| C11 | C16 | C15 | 120.5° | 119.9° |
| C11 | C16 | O17 | 119.2° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H14 | 120.1° | 120.0° |
| C15 | C14 | H15 | 119.3° | 119.9° |
| C15 | C16 | O17 | 120.3° | 120.1° |
| C16 | C15 | H14 | 120.1° | 120.0° |
| C16 | O17 | H26 | 109.5° | 114.1° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H9 | C25 | H10 | 109.5° | 109.4° |
| H9 | C25 | H11 | 109.4° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.5° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H18 | 109.5° | 109.4° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H21 | 109.4° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C5 | N6 | C4 | 179.6° | 179.6° |
| C26 | C5 | N6 | C7 | 179.2° | 180.0° |
| C26 | C5 | C4 | C27 | 0.4° | 0.1° |
| C26 | C5 | C4 | C3 | 179.8° | 179.9° |
| C5 | C26 | H16 | H17 | 120.0° | 120.0° |
| C5 | C26 | H16 | H18 | 120.0° | 120.0° |
| C5 | C26 | H17 | H18 | 120.0° | 120.1° |
| C26 | C5 | N6 | H24 | 0.8° | 0.4° |
| C25 | C24 | N21 | H7 | 120.5° | 120.0° |
| C25 | C24 | N21 | H8 | 120.5° | 120.0° |
| C25 | C24 | N21 | S18 | 129.6° | 95.0° |
| C25 | C24 | N21 | C22 | 53.2° | 85.0° |
| C25 | C24 | H7 | H8 | 118.5° | 120.1° |
| C24 | C25 | H9 | H10 | 120.0° | 119.9° |
| C24 | C25 | H9 | H11 | 120.0° | 120.0° |
| C24 | C25 | H10 | H11 | 120.0° | 120.0° |
| O20 | S18 | N21 | C24 | 40.2° | 156.5° |
| O20 | S18 | N21 | O19 | 116.0° | 132.9° |
| O20 | S18 | N21 | C13 | 120.4° | 113.5° |
| O20 | S18 | N21 | C22 | 142.6° | 23.5° |
| O20 | S18 | O19 | C13 | 120.7° | 123.0° |
| O20 | S18 | C13 | C12 | 34.2° | 23.5° |
| O20 | S18 | C13 | C14 | 145.6° | 156.5° |
| C5 | N6 | C7 | H24 | 180.0° | 179.5° |
| N6 | C5 | C4 | C27 | 179.1° | 179.7° |
| N6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C5 | N6 | C7 | C8 | 178.9° | 179.9° |
| C5 | N6 | C7 | C3 | 1.3° | 0.5° |
| N6 | C5 | C26 | H16 | 89.8° | 95.0° |
| N6 | C5 | C26 | H17 | 150.2° | 145.0° |
| N6 | C5 | C26 | H18 | 30.2° | 24.9° |
| C4 | C5 | N6 | C7 | 1.2° | 0.5° |
| C5 | C4 | C27 | C29 | 0.4° | 95.0° |
| C5 | C4 | C27 | C3 | 179.7° | 180.0° |
| C5 | C4 | C3 | C7 | 0.1° | 0.0° |
| C5 | C4 | C27 | O28 | 179.9° | 85.0° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C4 | C5 | C26 | H16 | 89.7° | 84.5° |
| C4 | C5 | C26 | H17 | 30.3° | 35.5° |
| C4 | C5 | C26 | H18 | 150.3° | 155.6° |
| C4 | C5 | N6 | H24 | 178.8° | 180.0° |
| N6 | C7 | C8 | O9 | 27.4° | 179.7° |
| N6 | C7 | C3 | C4 | 0.8° | 0.3° |
| N6 | C7 | C8 | C3 | 177.2° | 179.6° |
| N6 | C7 | C8 | N10 | 155.9° | 0.4° |
| N6 | C7 | C3 | C2 | 179.2° | 179.8° |
| C24 | N21 | S18 | C22 | 177.3° | 180.0° |
| C24 | N21 | S18 | O19 | 156.2° | 23.6° |
| C24 | N21 | S18 | C13 | 80.2° | 90.0° |
| C24 | N21 | C22 | C23 | 72.8° | 85.0° |
| N21 | C24 | H7 | H8 | 118.5° | 120.0° |
| N21 | C24 | C25 | H9 | 180.0° | 180.0° |
| N21 | C24 | C25 | H10 | 60.0° | 60.1° |
| N21 | C24 | C25 | H11 | 60.0° | 60.0° |
| C24 | N21 | C22 | H22 | 167.5° | 35.0° |
| C24 | N21 | C22 | H23 | 46.8° | 155.0° |
| O1 | C29 | C27 | H12 | 120.8° | 120.0° |
| O1 | C29 | C27 | H13 | 120.8° | 120.0° |
| O1 | C29 | C27 | C4 | 166.2° | 175.0° |
| O1 | C29 | C27 | O28 | 13.5° | 5.0° |
| O1 | C29 | H12 | H13 | 117.5° | 120.1° |
| C29 | C27 | C4 | O28 | 179.7° | 180.0° |
| C29 | C27 | C4 | C3 | 179.3° | 85.0° |
| C27 | C29 | H12 | H13 | 117.5° | 120.0° |
| C27 | C29 | O1 | H27 | 5.8° | 180.0° |
| O9 | C8 | C7 | N10 | 176.7° | 179.9° |
| O9 | C8 | C7 | C3 | 149.8° | 0.1° |
| O9 | C8 | N10 | C11 | 12.1° | 4.0° |
| O9 | C8 | N10 | H25 | 167.9° | 176.0° |
| C27 | C4 | C3 | C7 | 179.8° | 180.0° |
| C27 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C27 | C29 | H12 | 45.5° | 55.0° |
| C4 | C27 | C29 | H13 | 73.0° | 65.0° |
| C4 | C3 | C7 | C8 | 178.3° | 180.0° |
| C4 | C3 | C7 | C2 | 180.0° | 179.9° |
| C3 | C4 | C27 | O28 | 0.4° | 95.0° |
| C4 | C3 | C2 | C1 | 88.1° | 90.0° |
| C4 | C3 | C2 | H5 | 32.2° | 150.0° |
| C4 | C3 | C2 | H6 | 151.6° | 30.1° |
| C8 | C7 | C3 | C2 | 1.6° | 0.1° |
| C7 | C8 | N10 | C11 | 164.4° | 176.0° |
| C8 | C7 | N6 | H24 | 1.1° | 0.3° |
| C7 | C8 | N10 | H25 | 15.6° | 4.1° |
| C3 | C7 | C8 | N10 | 26.9° | 180.0° |
| C7 | C3 | C2 | C1 | 91.9° | 89.9° |
| C7 | C3 | C2 | H5 | 147.8° | 30.1° |
| C7 | C3 | C2 | H6 | 28.4° | 150.0° |
| C3 | C7 | N6 | H24 | 178.8° | 180.0° |
| N21 | S18 | O19 | C13 | 121.1° | 114.1° |
| N21 | S18 | C13 | C12 | 86.1° | 90.0° |
| S18 | N21 | C22 | C23 | 104.4° | 95.0° |
| N21 | S18 | C13 | C14 | 94.1° | 90.0° |
| S18 | N21 | C24 | H7 | 109.9° | 25.0° |
| S18 | N21 | C24 | H8 | 9.1° | 145.0° |
| S18 | N21 | C22 | H22 | 15.3° | 145.0° |
| S18 | N21 | C22 | H23 | 135.9° | 25.0° |
| C22 | N21 | S18 | O19 | 26.5° | 156.5° |
| C22 | N21 | S18 | C13 | 97.1° | 90.0° |
| N21 | C22 | C23 | H22 | 119.7° | 120.0° |
| N21 | C22 | C23 | H23 | 119.7° | 120.1° |
| C22 | N21 | C24 | H7 | 67.3° | 155.0° |
| C22 | N21 | C24 | H8 | 173.7° | 35.0° |
| N21 | C22 | C23 | H19 | 180.0° | 60.1° |
| N21 | C22 | C23 | H20 | 60.0° | 180.0° |
| N21 | C22 | C23 | H21 | 60.0° | 60.0° |
| N21 | C22 | H22 | H23 | 121.0° | 120.0° |
| O28 | C27 | C29 | H12 | 134.3° | 125.0° |
| O28 | C27 | C29 | H13 | 107.3° | 114.9° |
| O19 | S18 | C13 | C12 | 152.8° | 156.5° |
| O19 | S18 | C13 | C14 | 27.1° | 23.5° |
| S18 | C13 | C12 | C14 | 179.9° | 180.0° |
| S18 | C13 | C12 | C11 | 179.6° | 180.0° |
| S18 | C13 | C14 | C15 | 179.6° | 180.0° |
| S18 | C13 | C12 | H1 | 0.4° | 0.0° |
| S18 | C13 | C14 | H15 | 0.3° | 0.0° |
| C8 | N10 | C11 | C12 | 0.2° | 25.5° |
| C8 | N10 | C11 | H25 | 180.0° | 179.9° |
| C8 | N10 | C11 | C16 | 179.6° | 154.8° |
| C3 | C2 | C1 | H5 | 120.3° | 120.0° |
| C3 | C2 | C1 | H6 | 120.3° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C3 | C2 | H5 | H6 | 119.0° | 119.9° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 178.7° | 179.7° |
| C13 | C12 | C11 | C16 | 0.7° | 0.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | H15 | 179.5° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C11 | N10 | C16 | 179.4° | 179.7° |
| C12 | C11 | C16 | C15 | 0.8° | 0.0° |
| C12 | C11 | C16 | O17 | 178.7° | 180.0° |
| C12 | C11 | N10 | H25 | 179.8° | 154.5° |
| C22 | C23 | H19 | H20 | 120.0° | 119.9° |
| C22 | C23 | H19 | H21 | 120.0° | 120.0° |
| C22 | C23 | H20 | H21 | 120.0° | 120.0° |
| C23 | C22 | H22 | H23 | 121.0° | 120.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C14 | C13 | C12 | H1 | 179.5° | 180.0° |
| C13 | C14 | C15 | H14 | 179.3° | 180.0° |
| N10 | C11 | C16 | C15 | 178.7° | 179.7° |
| N10 | C11 | C16 | O17 | 1.9° | 0.3° |
| N10 | C11 | C12 | H1 | 1.3° | 0.3° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C1 | C2 | H5 | H6 | 119.0° | 120.1° |
| C11 | C16 | C15 | C14 | 0.8° | 0.0° |
| C11 | C16 | C15 | O17 | 179.5° | 180.0° |
| C16 | C11 | C12 | H1 | 179.3° | 180.0° |
| C11 | C16 | C15 | H14 | 179.2° | 179.9° |
| C16 | C11 | N10 | H25 | 0.4° | 25.2° |
| C11 | C16 | O17 | H26 | 180.0° | 89.9° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | O17 | 178.7° | 180.0° |
| C16 | C15 | C14 | H15 | 179.4° | 179.9° |
| C15 | C16 | O17 | H26 | 0.6° | 90.1° |
| O17 | C16 | C15 | H14 | 1.3° | 0.1° |
| H2 | C1 | H3 | H4 | 120.0° | 119.9° |
| H2 | C1 | C2 | H5 | 59.7° | 179.9° |
| H2 | C1 | C2 | H6 | 59.7° | 60.0° |
| H3 | C1 | C2 | H5 | 179.7° | 60.1° |
| H3 | C1 | C2 | H6 | 60.3° | 59.9° |
| H4 | C1 | C2 | H5 | 60.3° | 60.0° |
| H4 | C1 | C2 | H6 | 179.7° | 180.0° |
| H7 | C24 | C25 | H9 | 59.5° | 60.0° |
| H7 | C24 | C25 | H10 | 60.5° | 59.9° |
| H7 | C24 | C25 | H11 | 179.5° | 180.0° |
| H8 | C24 | C25 | H9 | 59.5° | 60.0° |
| H8 | C24 | C25 | H10 | 179.5° | 180.0° |
| H8 | C24 | C25 | H11 | 60.5° | 60.0° |
| H9 | C25 | H10 | H11 | 120.0° | 120.0° |
| H12 | C29 | O1 | H27 | 126.6° | 60.1° |
| H13 | C29 | O1 | H27 | 115.0° | 60.0° |
| H14 | C15 | C14 | H15 | 0.6° | 0.0° |
| H16 | C26 | H17 | H18 | 120.0° | 120.0° |
| H19 | C23 | H20 | H21 | 120.0° | 120.1° |
| H19 | C23 | C22 | H22 | 60.3° | 179.9° |
| H19 | C23 | C22 | H23 | 60.4° | 60.0° |
| H20 | C23 | C22 | H22 | 179.7° | 60.0° |
| H20 | C23 | C22 | H23 | 59.7° | 60.0° |
| H21 | C23 | C22 | H22 | 59.6° | 60.0° |
| H21 | C23 | C22 | H23 | 179.7° | 179.9° |
