39G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | N28 | sing | 1.47Å | 1.47Å | |
| C29 | N28 | sing | 1.46Å | 1.47Å | |
| N28 | S25 | sing | 1.66Å | 1.66Å | |
| O26 | S25 | doub | 1.42Å | 1.43Å | |
| O27 | S25 | doub | 1.42Å | 1.43Å | |
| S25 | C20 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| O16 | C15 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C15 | C5 | sing | 1.47Å | 1.43Å | |
| C15 | N17 | sing | 1.35Å | 1.34Å | |
| C18 | N17 | sing | 1.40Å | 1.42Å | |
| C18 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N8 | sing | 1.35Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| N8 | C9 | sing | 1.40Å | 1.43Å | |
| N8 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C6 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| N17 | H23 | sing | 0.97Å | 1.00Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | N28 | C29 | 118.0° | 120.0° |
| C30 | N28 | S25 | 120.7° | 120.0° |
| N28 | C30 | H19 | 109.5° | 109.4° |
| N28 | C30 | H20 | 109.4° | 109.5° |
| N28 | C30 | H21 | 109.5° | 109.4° |
| C29 | N28 | S25 | 121.4° | 120.0° |
| N28 | C29 | H24 | 109.5° | 109.5° |
| N28 | C29 | H25 | 109.4° | 109.5° |
| N28 | C29 | H26 | 109.5° | 109.5° |
| N28 | S25 | O26 | 105.5° | 106.4° |
| N28 | S25 | O27 | 106.4° | 106.4° |
| N28 | S25 | C20 | 107.4° | 107.2° |
| O26 | S25 | O27 | 119.7° | 123.1° |
| O26 | S25 | C20 | 108.5° | 106.4° |
| O27 | S25 | C20 | 108.7° | 106.4° |
| S25 | C20 | C19 | 119.7° | 119.9° |
| S25 | C20 | C21 | 120.3° | 120.0° |
| C1 | C2 | C3 | 115.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.0° | 109.5° |
| C1 | C2 | H5 | 108.0° | 109.5° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C3 | C2 | H4 | 108.0° | 109.4° |
| C3 | C2 | H5 | 108.0° | 109.5° |
| C2 | C3 | H6 | 108.4° | 109.4° |
| C2 | C3 | H7 | 108.4° | 109.5° |
| C19 | C20 | C21 | 120.0° | 120.1° |
| C20 | C19 | C18 | 120.6° | 119.9° |
| C20 | C19 | H13 | 119.7° | 120.1° |
| C20 | C21 | C22 | 119.2° | 120.2° |
| C20 | C21 | H14 | 120.4° | 119.9° |
| C19 | C18 | N17 | 119.6° | 120.1° |
| C19 | C18 | C23 | 120.1° | 119.9° |
| C18 | C19 | H13 | 119.7° | 120.0° |
| C21 | C22 | C23 | 122.0° | 120.0° |
| C22 | C21 | H14 | 120.4° | 119.9° |
| C21 | C22 | H15 | 119.0° | 120.0° |
| O16 | C15 | C5 | 119.8° | 120.0° |
| O16 | C15 | N17 | 121.6° | 120.0° |
| C11 | C10 | C9 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H8 | 120.1° | 120.1° |
| C10 | C11 | H9 | 119.9° | 119.9° |
| C10 | C9 | N8 | 119.3° | 120.1° |
| C10 | C9 | C14 | 119.8° | 119.8° |
| C9 | C10 | H8 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C12 | C11 | H9 | 120.0° | 120.0° |
| C11 | C12 | H10 | 119.8° | 119.9° |
| C3 | C4 | C5 | 130.1° | 126.3° |
| C3 | C4 | N8 | 123.8° | 126.3° |
| C4 | C3 | H6 | 108.4° | 109.5° |
| C4 | C3 | H7 | 108.4° | 109.5° |
| C5 | C15 | N17 | 118.4° | 120.0° |
| C15 | C5 | C4 | 123.8° | 126.4° |
| C15 | C5 | C6 | 130.8° | 126.4° |
| C15 | N17 | C18 | 118.1° | 120.0° |
| C15 | N17 | H23 | 120.9° | 120.0° |
| N17 | C18 | C23 | 120.2° | 120.1° |
| C18 | N17 | H23 | 120.9° | 120.0° |
| C18 | C23 | C22 | 118.2° | 119.9° |
| C18 | C23 | C24 | 121.4° | 120.1° |
| C5 | C4 | N8 | 106.0° | 107.4° |
| C4 | C5 | C6 | 105.2° | 107.2° |
| C4 | N8 | C9 | 129.2° | 125.8° |
| C4 | N8 | N7 | 112.4° | 108.5° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C23 | C22 | H15 | 119.0° | 120.0° |
| C5 | C6 | N7 | 112.0° | 108.1° |
| C5 | C6 | H22 | 124.0° | 126.0° |
| C9 | N8 | N7 | 118.3° | 125.8° |
| N8 | C9 | C14 | 120.9° | 120.1° |
| N8 | N7 | C6 | 104.4° | 108.9° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C13 | C12 | H10 | 119.8° | 119.9° |
| C12 | C13 | H11 | 119.8° | 120.0° |
| C9 | C14 | C13 | 119.4° | 120.0° |
| C9 | C14 | H12 | 120.3° | 120.0° |
| C23 | C24 | H16 | 109.5° | 109.5° |
| C23 | C24 | H17 | 109.5° | 109.5° |
| C23 | C24 | H18 | 109.5° | 109.5° |
| N7 | C6 | H22 | 124.0° | 125.9° |
| C14 | C13 | H11 | 119.8° | 119.9° |
| C13 | C14 | H12 | 120.3° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H16 | C24 | H17 | 109.4° | 109.5° |
| H16 | C24 | H18 | 109.5° | 109.5° |
| H17 | C24 | H18 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.5° | 109.5° |
| H19 | C30 | H21 | 109.4° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.5° |
| H24 | C29 | H25 | 109.5° | 109.5° |
| H24 | C29 | H26 | 109.4° | 109.5° |
| H25 | C29 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | N28 | C29 | S25 | 179.8° | 180.0° |
| C30 | N28 | S25 | O26 | 132.0° | 23.6° |
| C30 | N28 | S25 | O27 | 3.9° | 156.5° |
| C30 | N28 | S25 | C20 | 112.3° | 90.0° |
| N28 | C30 | H19 | H20 | 120.0° | 120.0° |
| N28 | C30 | H19 | H21 | 120.0° | 119.9° |
| N28 | C30 | H20 | H21 | 120.0° | 120.0° |
| C30 | N28 | C29 | H24 | 180.0° | 0.0° |
| C30 | N28 | C29 | H25 | 60.0° | 120.0° |
| C30 | N28 | C29 | H26 | 60.0° | 120.0° |
| C29 | N28 | S25 | O26 | 47.7° | 156.4° |
| C29 | N28 | S25 | O27 | 175.9° | 23.5° |
| C29 | N28 | S25 | C20 | 67.9° | 90.0° |
| C29 | N28 | C30 | H19 | 180.0° | 90.0° |
| C29 | N28 | C30 | H20 | 60.0° | 30.0° |
| C29 | N28 | C30 | H21 | 60.0° | 150.0° |
| N28 | C29 | H24 | H25 | 120.0° | 120.0° |
| N28 | C29 | H24 | H26 | 120.0° | 120.0° |
| N28 | C29 | H25 | H26 | 120.0° | 120.0° |
| N28 | S25 | O26 | O27 | 119.7° | 122.9° |
| N28 | S25 | O26 | C20 | 114.8° | 114.1° |
| N28 | S25 | O27 | C20 | 115.4° | 114.1° |
| N28 | S25 | C20 | C19 | 110.3° | 90.0° |
| N28 | S25 | C20 | C21 | 68.8° | 90.0° |
| S25 | N28 | C30 | H19 | 0.2° | 90.0° |
| S25 | N28 | C30 | H20 | 120.2° | 150.0° |
| S25 | N28 | C30 | H21 | 119.8° | 30.0° |
| S25 | N28 | C29 | H24 | 0.2° | 180.0° |
| S25 | N28 | C29 | H25 | 119.8° | 60.0° |
| S25 | N28 | C29 | H26 | 120.2° | 60.0° |
| O26 | S25 | O27 | C20 | 125.4° | 122.9° |
| O26 | S25 | C20 | C19 | 3.3° | 156.5° |
| O26 | S25 | C20 | C21 | 177.6° | 23.5° |
| O27 | S25 | C20 | C19 | 134.9° | 23.6° |
| O27 | S25 | C20 | C21 | 46.0° | 156.4° |
| S25 | C20 | C19 | C21 | 179.1° | 180.0° |
| S25 | C20 | C19 | C18 | 179.6° | 180.0° |
| S25 | C20 | C21 | C22 | 179.4° | 180.0° |
| S25 | C20 | C19 | H13 | 0.4° | 0.2° |
| S25 | C20 | C21 | H14 | 0.6° | 0.0° |
| C1 | C2 | C3 | H4 | 120.9° | 120.0° |
| C1 | C2 | C3 | H5 | 120.9° | 120.1° |
| C1 | C2 | C3 | C4 | 130.8° | 175.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.3° | 120.0° |
| C1 | C2 | C3 | H6 | 108.5° | 64.9° |
| C1 | C2 | C3 | H7 | 10.2° | 55.1° |
| C2 | C3 | C4 | H6 | 120.6° | 120.0° |
| C2 | C3 | C4 | H7 | 120.7° | 120.0° |
| C2 | C3 | C4 | C5 | 75.5° | 93.2° |
| C2 | C3 | C4 | N8 | 107.4° | 87.1° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 117.3° | 120.0° |
| C2 | C3 | H6 | H7 | 118.1° | 120.0° |
| C20 | C19 | C18 | H13 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C20 | C19 | C18 | N17 | 179.9° | 179.8° |
| C20 | C19 | C18 | C23 | 0.8° | 0.0° |
| C19 | C20 | C21 | H14 | 179.7° | 180.0° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C21 | C22 | H14 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C20 | C19 | H13 | 179.5° | 179.7° |
| C20 | C21 | C22 | H15 | 179.7° | 180.0° |
| C19 | C18 | N17 | C15 | 59.9° | 32.9° |
| C19 | C18 | N17 | C23 | 179.2° | 179.8° |
| C19 | C18 | C23 | C22 | 0.8° | 0.0° |
| C19 | C18 | C23 | C24 | 179.9° | 180.0° |
| C19 | C18 | N17 | H23 | 120.1° | 147.1° |
| C21 | C22 | C23 | C18 | 0.6° | 0.0° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| O16 | C15 | C5 | N17 | 174.4° | 179.9° |
| O16 | C15 | N17 | C18 | 1.3° | 5.0° |
| O16 | C15 | C5 | C4 | 25.7° | 0.1° |
| O16 | C15 | C5 | C6 | 147.5° | 180.0° |
| O16 | C15 | N17 | H23 | 178.7° | 175.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | N8 | 179.4° | 179.7° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C9 | C14 | 1.3° | 0.0° |
| C10 | C11 | C12 | H10 | 179.6° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C9 | N8 | C4 | 66.2° | 44.6° |
| C10 | C9 | N8 | C14 | 178.0° | 179.7° |
| C10 | C9 | N8 | N7 | 109.5° | 135.5° |
| C10 | C9 | C14 | C13 | 1.3° | 0.0° |
| C9 | C10 | C11 | H9 | 179.5° | 180.0° |
| C10 | C9 | C14 | H12 | 178.7° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C10 | H8 | 179.5° | 180.0° |
| C11 | C12 | C13 | H11 | 179.5° | 180.0° |
| C3 | C4 | C5 | C15 | 5.8° | 0.0° |
| C3 | C4 | C5 | N8 | 177.4° | 179.8° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C3 | C4 | N8 | C9 | 4.4° | 0.0° |
| C3 | C4 | N8 | N7 | 179.8° | 179.9° |
| C4 | C3 | C2 | H4 | 10.0° | 55.1° |
| C4 | C3 | C2 | H5 | 108.3° | 64.9° |
| C4 | C3 | H6 | H7 | 118.0° | 120.0° |
| C5 | C15 | N17 | C18 | 175.6° | 174.9° |
| C15 | C5 | C4 | C6 | 174.6° | 180.0° |
| C15 | C5 | C4 | N8 | 176.8° | 179.7° |
| C15 | C5 | C6 | N7 | 175.8° | 179.9° |
| C15 | C5 | C6 | H22 | 4.3° | 0.0° |
| C5 | C15 | N17 | H23 | 4.4° | 5.1° |
| C15 | N17 | C18 | H23 | 180.0° | 179.9° |
| C15 | N17 | C18 | C23 | 119.3° | 147.3° |
| N17 | C15 | C5 | C4 | 159.9° | 180.0° |
| N17 | C15 | C5 | C6 | 26.9° | 0.1° |
| N17 | C18 | C23 | C22 | 180.0° | 179.8° |
| N17 | C18 | C23 | C24 | 0.8° | 0.2° |
| N17 | C18 | C19 | H13 | 0.1° | 0.1° |
| C18 | C23 | C22 | C24 | 179.3° | 180.0° |
| C23 | C18 | C19 | H13 | 179.3° | 179.8° |
| C18 | C23 | C22 | H15 | 179.4° | 180.0° |
| C18 | C23 | C24 | H16 | 90.4° | 89.9° |
| C18 | C23 | C24 | H17 | 149.6° | 30.1° |
| C18 | C23 | C24 | H18 | 29.6° | 150.1° |
| C23 | C18 | N17 | H23 | 60.7° | 32.7° |
| C5 | C4 | N8 | C9 | 178.0° | 179.7° |
| C5 | C4 | N8 | N7 | 2.1° | 0.4° |
| C4 | C5 | C6 | N7 | 1.6° | 0.0° |
| C5 | C4 | C3 | H6 | 163.9° | 26.8° |
| C5 | C4 | C3 | H7 | 45.2° | 146.8° |
| C4 | C5 | C6 | H22 | 178.4° | 180.0° |
| N8 | C4 | C5 | C6 | 2.2° | 0.2° |
| C4 | N8 | C9 | N7 | 175.7° | 179.9° |
| C4 | N8 | C9 | C14 | 115.8° | 135.1° |
| C4 | N8 | N7 | C6 | 1.1° | 0.4° |
| N8 | C4 | C3 | H6 | 13.2° | 152.9° |
| N8 | C4 | C3 | H7 | 131.9° | 32.9° |
| C23 | C22 | C21 | H14 | 179.7° | 180.0° |
| C22 | C23 | C24 | H16 | 90.3° | 90.0° |
| C22 | C23 | C24 | H17 | 29.6° | 150.0° |
| C22 | C23 | C24 | H18 | 149.6° | 30.0° |
| C5 | C6 | N7 | N8 | 0.4° | 0.2° |
| C5 | C6 | N7 | H22 | 180.0° | 180.0° |
| C9 | N8 | N7 | C6 | 177.5° | 179.7° |
| N8 | C9 | C14 | C13 | 179.3° | 179.7° |
| N8 | C9 | C10 | H8 | 0.6° | 0.3° |
| N8 | C9 | C14 | H12 | 0.7° | 0.2° |
| N7 | N8 | C9 | C14 | 68.6° | 44.8° |
| N8 | N7 | C6 | H22 | 179.7° | 179.8° |
| C12 | C13 | C14 | C9 | 0.4° | 0.0° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | H9 | 179.6° | 180.0° |
| C12 | C13 | C14 | H12 | 179.6° | 180.0° |
| C9 | C14 | C13 | H12 | 180.0° | 179.9° |
| C14 | C9 | C10 | H8 | 178.7° | 180.0° |
| C9 | C14 | C13 | H11 | 179.6° | 180.0° |
| C24 | C23 | C22 | H15 | 0.1° | 0.0° |
| C23 | C24 | H16 | H17 | 120.0° | 120.0° |
| C23 | C24 | H16 | H18 | 120.0° | 120.0° |
| C23 | C24 | H17 | H18 | 120.0° | 120.0° |
| C14 | C13 | C12 | H10 | 179.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 59.1° | 60.0° |
| H1 | C1 | C2 | H5 | 59.1° | 180.0° |
| H2 | C1 | C2 | H4 | 60.9° | 180.0° |
| H2 | C1 | C2 | H5 | 179.2° | 60.0° |
| H3 | C1 | C2 | H4 | 179.1° | 60.1° |
| H3 | C1 | C2 | H5 | 60.9° | 59.9° |
| H4 | C2 | C3 | H6 | 130.6° | 175.1° |
| H4 | C2 | C3 | H7 | 110.7° | 64.9° |
| H5 | C2 | C3 | H6 | 12.3° | 55.1° |
| H5 | C2 | C3 | H7 | 131.0° | 175.1° |
| H8 | C10 | C11 | H9 | 0.5° | 0.0° |
| H9 | C11 | C12 | H10 | 0.4° | 0.0° |
| H10 | C12 | C13 | H11 | 0.5° | 0.0° |
| H11 | C13 | C14 | H12 | 0.4° | 0.1° |
| H14 | C21 | C22 | H15 | 0.3° | 0.0° |
| H16 | C24 | H17 | H18 | 120.0° | 120.0° |
| H19 | C30 | H20 | H21 | 120.0° | 120.0° |
| H24 | C29 | H25 | H26 | 119.9° | 120.0° |
