70J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | C3 | sing | 1.53Å | 1.49Å | |
| C1 | N | sing | 1.47Å | 1.49Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.44Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.47Å | |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N1 | sing | 1.35Å | 1.39Å | |
| C10 | O2 | doub | 1.22Å | 1.22Å | |
| C11 | O3 | doub | 1.22Å | 1.22Å | |
| C11 | N2 | sing | 1.34Å | 1.39Å | |
| C11 | N1 | sing | 1.34Å | 1.40Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | N2 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | N1 | sing | 1.46Å | 1.47Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.81Å | 1.76Å | |
| S | O | sing | 1.66Å | 1.43Å | |
| S | O1 | sing | 1.66Å | 1.43Å | |
| S | N | sing | 1.75Å | 1.62Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| O | H21 | sing | 0.97Å | 0.95Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 60.3° | 60.0° |
| C2 | C1 | N | 115.9° | 117.5° |
| C2 | C1 | C | 120.8° | 117.5° |
| C1 | C2 | C3 | 59.9° | 60.0° |
| C1 | C2 | H3 | 120.0° | 117.5° |
| C1 | C2 | H4 | 120.0° | 117.5° |
| C3 | C1 | N | 116.0° | 117.5° |
| C3 | C1 | C | 119.2° | 117.5° |
| C1 | C3 | C2 | 59.8° | 60.0° |
| C1 | C3 | H5 | 120.0° | 117.5° |
| C1 | C3 | H6 | 120.0° | 117.5° |
| N | C1 | C | 114.2° | 115.6° |
| C1 | N | S | 127.6° | 111.0° |
| C1 | N | H7 | 104.8° | 111.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C3 | C2 | H3 | 120.0° | 117.5° |
| C3 | C2 | H4 | 120.0° | 117.5° |
| C2 | C3 | H5 | 120.0° | 117.5° |
| C2 | C3 | H6 | 120.0° | 117.5° |
| C8 | C7 | N2 | 118.5° | 118.8° |
| C8 | C7 | C6 | 119.0° | 119.7° |
| C7 | C8 | C9 | 119.7° | 120.0° |
| C7 | C8 | C10 | 120.6° | 118.2° |
| N2 | C7 | C6 | 122.5° | 121.6° |
| C7 | N2 | C11 | 122.1° | 120.6° |
| C7 | N2 | C12 | 120.5° | 119.7° |
| C7 | C6 | C5 | 121.0° | 119.7° |
| C7 | C6 | H9 | 119.5° | 120.1° |
| C9 | C8 | C10 | 119.7° | 121.8° |
| C8 | C9 | C4 | 120.0° | 119.5° |
| C8 | C9 | H10 | 120.0° | 120.3° |
| C8 | C10 | N1 | 116.2° | 118.3° |
| C8 | C10 | O2 | 123.4° | 120.9° |
| C9 | C4 | C5 | 120.7° | 120.4° |
| C9 | C4 | S | 119.6° | 119.8° |
| C4 | C9 | H10 | 120.0° | 120.2° |
| N1 | C10 | O2 | 120.4° | 120.8° |
| C10 | N1 | C11 | 125.0° | 121.2° |
| C10 | N1 | C19 | 117.7° | 119.4° |
| O3 | C11 | N2 | 121.4° | 118.6° |
| O3 | C11 | N1 | 121.0° | 118.6° |
| N2 | C11 | N1 | 117.5° | 122.8° |
| C11 | N2 | C12 | 117.2° | 119.7° |
| C11 | N1 | C19 | 117.3° | 119.4° |
| C13 | C12 | N2 | 114.3° | 109.4° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C12 | C13 | C18 | 120.4° | 120.0° |
| C13 | C12 | H11 | 108.2° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.4° |
| N2 | C12 | H11 | 108.2° | 109.5° |
| N2 | C12 | H12 | 108.3° | 109.5° |
| C14 | C13 | C18 | 118.3° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C13 | C14 | H13 | 119.6° | 120.0° |
| C13 | C18 | C17 | 120.8° | 120.0° |
| C13 | C18 | H17 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | H13 | 119.6° | 120.0° |
| C14 | C15 | H14 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H14 | 119.9° | 120.0° |
| C15 | C16 | H15 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | H15 | 120.2° | 120.0° |
| C16 | C17 | H16 | 119.9° | 120.0° |
| N1 | C19 | H20 | 109.5° | 109.5° |
| N1 | C19 | H19 | 109.5° | 109.5° |
| N1 | C19 | H18 | 109.5° | 109.5° |
| C17 | C18 | H17 | 119.6° | 120.0° |
| C18 | C17 | H16 | 119.9° | 120.0° |
| C6 | C5 | C4 | 119.5° | 120.6° |
| C5 | C6 | H9 | 119.5° | 120.1° |
| C6 | C5 | H8 | 120.2° | 119.7° |
| C5 | C4 | S | 119.7° | 119.8° |
| C4 | C5 | H8 | 120.3° | 119.7° |
| C4 | S | O | 108.2° | 180.0° |
| C4 | S | O1 | 108.1° | 90.0° |
| C4 | S | N | 107.6° | 90.0° |
| O | S | O1 | 119.3° | 90.0° |
| O | S | N | 106.4° | 90.0° |
| S | O | H21 | 109.5° | 114.0° |
| O1 | S | N | 106.7° | 120.0° |
| S | O1 | H22 | 109.5° | 114.0° |
| S | N | H7 | 104.7° | 111.0° |
| H3 | C2 | H4 | 109.5° | 115.6° |
| H5 | C3 | H6 | 109.5° | 115.6° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H20 | C19 | H19 | 109.5° | 109.4° |
| H20 | C19 | H18 | 109.5° | 109.5° |
| H19 | C19 | H18 | 109.5° | 109.4° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N | 106.4° | 107.5° |
| C2 | C1 | C3 | C | 110.8° | 107.5° |
| C2 | C1 | N | C | 147.4° | 145.6° |
| C1 | C2 | C3 | H3 | 109.5° | 107.5° |
| C1 | C2 | C3 | H4 | 109.5° | 107.5° |
| C2 | C1 | N | S | 85.0° | 172.0° |
| C1 | C2 | H3 | H4 | 144.8° | 145.8° |
| C2 | C1 | C3 | H5 | 109.4° | 107.4° |
| C2 | C1 | C3 | H6 | 109.4° | 107.5° |
| C2 | C1 | N | H7 | 37.4° | 64.0° |
| C2 | C1 | C | H1 | 180.0° | 67.8° |
| C2 | C1 | C | H2 | 60.0° | 172.2° |
| C2 | C1 | C | H | 60.0° | 52.1° |
| C3 | C1 | N | C | 144.7° | 145.7° |
| C3 | C1 | N | S | 153.0° | 103.4° |
| C1 | C3 | H5 | H6 | 144.9° | 145.8° |
| C3 | C1 | N | H7 | 30.6° | 132.7° |
| C3 | C1 | C | H1 | 109.1° | 136.5° |
| C3 | C1 | C | H2 | 10.9° | 103.5° |
| C3 | C1 | C | H | 130.9° | 16.5° |
| C1 | N | S | C4 | 73.7° | 143.1° |
| C1 | N | S | O | 42.2° | 36.9° |
| C1 | N | S | O1 | 170.6° | 53.1° |
| C1 | N | S | H7 | 122.4° | 124.0° |
| N | C1 | C2 | H3 | 2.9° | 0.1° |
| N | C1 | C2 | H4 | 144.0° | 145.0° |
| N | C1 | C3 | H5 | 144.3° | 145.1° |
| N | C1 | C3 | H6 | 3.0° | 0.0° |
| N | C1 | C | H1 | 34.4° | 77.8° |
| N | C1 | C | H2 | 154.3° | 42.2° |
| N | C1 | C | H | 85.6° | 162.2° |
| C | C1 | N | S | 62.3° | 42.3° |
| C | C1 | C2 | H3 | 142.2° | 145.0° |
| C | C1 | C2 | H4 | 1.1° | 0.0° |
| C | C1 | C3 | H5 | 1.4° | 0.1° |
| C | C1 | C3 | H6 | 139.8° | 145.0° |
| C | C1 | N | H7 | 175.3° | 81.6° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 119.9° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C3 | C2 | H3 | H4 | 144.8° | 145.6° |
| C2 | C3 | H5 | H6 | 144.8° | 145.7° |
| C8 | C7 | N2 | C6 | 178.5° | 179.8° |
| C7 | C8 | C9 | C10 | 179.5° | 179.9° |
| C7 | C8 | C9 | C4 | 2.5° | 0.0° |
| C7 | C8 | C10 | N1 | 0.5° | 0.0° |
| C7 | C8 | C10 | O2 | 178.9° | 180.0° |
| C8 | C7 | N2 | C11 | 0.1° | 0.0° |
| C8 | C7 | N2 | C12 | 176.3° | 180.0° |
| C8 | C7 | C6 | C5 | 1.6° | 0.0° |
| C7 | C8 | C9 | H10 | 177.5° | 180.0° |
| C8 | C7 | C6 | H9 | 178.3° | 179.9° |
| N2 | C7 | C8 | C9 | 178.8° | 180.0° |
| N2 | C7 | C8 | C10 | 0.7° | 0.0° |
| C7 | N2 | C11 | O3 | 179.6° | 179.9° |
| C7 | N2 | C11 | C12 | 176.6° | 179.9° |
| C7 | N2 | C11 | N1 | 0.6° | 0.0° |
| C7 | N2 | C12 | C13 | 97.4° | 90.1° |
| N2 | C7 | C6 | C5 | 179.8° | 179.8° |
| C7 | N2 | C12 | H11 | 141.9° | 29.9° |
| C7 | N2 | C12 | H12 | 23.3° | 150.0° |
| N2 | C7 | C6 | H9 | 0.2° | 0.3° |
| C6 | C7 | C8 | C9 | 0.2° | 0.2° |
| C6 | C7 | C8 | C10 | 179.3° | 179.7° |
| C6 | C7 | N2 | C11 | 178.7° | 179.7° |
| C6 | C7 | N2 | C12 | 2.2° | 0.2° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.3° | 0.4° |
| C7 | C6 | C5 | H8 | 179.7° | 180.0° |
| C8 | C9 | C4 | H10 | 180.0° | 180.0° |
| C9 | C8 | C10 | N1 | 179.0° | 179.9° |
| C9 | C8 | C10 | O2 | 1.5° | 0.0° |
| C8 | C9 | C4 | C5 | 3.9° | 0.5° |
| C8 | C9 | C4 | S | 178.4° | 180.0° |
| C10 | C8 | C9 | C4 | 177.9° | 180.0° |
| C8 | C10 | N1 | O2 | 179.5° | 180.0° |
| C8 | C10 | N1 | C11 | 0.3° | 0.0° |
| C8 | C10 | N1 | C19 | 179.8° | 180.0° |
| C10 | C8 | C9 | H10 | 2.1° | 0.0° |
| C9 | C4 | C5 | C6 | 2.5° | 0.7° |
| C9 | C4 | C5 | S | 177.6° | 179.5° |
| C9 | C4 | S | O | 10.2° | 63.8° |
| C9 | C4 | S | O1 | 120.3° | 32.9° |
| C9 | C4 | S | N | 124.9° | 152.8° |
| C9 | C4 | C5 | H8 | 177.5° | 179.8° |
| C10 | N1 | C11 | O3 | 179.8° | 179.9° |
| C10 | N1 | C11 | N2 | 0.8° | 0.0° |
| C10 | N1 | C11 | C19 | 179.9° | 180.0° |
| C10 | N1 | C19 | H20 | 180.0° | 0.0° |
| C10 | N1 | C19 | H19 | 60.0° | 120.0° |
| C10 | N1 | C19 | H18 | 60.0° | 120.0° |
| O2 | C10 | N1 | C11 | 179.7° | 180.0° |
| O2 | C10 | N1 | C19 | 0.3° | 0.0° |
| O3 | C11 | N2 | N1 | 179.0° | 179.9° |
| O3 | C11 | N2 | C12 | 3.8° | 0.0° |
| O3 | C11 | N1 | C19 | 0.3° | 0.1° |
| C11 | N2 | C12 | C13 | 86.0° | 90.0° |
| N2 | C11 | N1 | C19 | 179.3° | 180.0° |
| C11 | N2 | C12 | H11 | 34.7° | 150.0° |
| C11 | N2 | C12 | H12 | 153.3° | 29.9° |
| N1 | C11 | N2 | C12 | 177.2° | 179.9° |
| C11 | N1 | C19 | H20 | 0.1° | 180.0° |
| C11 | N1 | C19 | H19 | 119.9° | 60.0° |
| C11 | N1 | C19 | H18 | 120.1° | 59.9° |
| C13 | C12 | N2 | H11 | 120.7° | 120.0° |
| C13 | C12 | N2 | H12 | 120.7° | 119.9° |
| C12 | C13 | C14 | C18 | 176.5° | 179.7° |
| C12 | C13 | C14 | C15 | 179.1° | 180.0° |
| C12 | C13 | C18 | C17 | 179.1° | 179.7° |
| C13 | C12 | H11 | H12 | 117.8° | 120.0° |
| C12 | C13 | C14 | H13 | 0.9° | 0.0° |
| C12 | C13 | C18 | H17 | 0.9° | 0.1° |
| N2 | C12 | C13 | C14 | 69.8° | 90.0° |
| N2 | C12 | C13 | C18 | 113.8° | 90.3° |
| N2 | C12 | H11 | H12 | 117.8° | 120.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.2° | 0.1° |
| C14 | C13 | C18 | C17 | 2.6° | 0.5° |
| C14 | C13 | C12 | H11 | 169.5° | 150.0° |
| C14 | C13 | C12 | H12 | 51.0° | 30.0° |
| C13 | C14 | C15 | H14 | 178.8° | 180.0° |
| C14 | C13 | C18 | H17 | 177.4° | 179.8° |
| C18 | C13 | C14 | C15 | 2.6° | 0.3° |
| C13 | C18 | C17 | C16 | 1.1° | 0.5° |
| C13 | C18 | C17 | H17 | 180.0° | 179.7° |
| C18 | C13 | C12 | H11 | 6.9° | 29.7° |
| C18 | C13 | C12 | H12 | 125.5° | 149.8° |
| C18 | C13 | C14 | H13 | 177.4° | 179.7° |
| C13 | C18 | C17 | H16 | 178.9° | 179.8° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | H15 | 179.6° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C16 | C15 | C14 | H13 | 178.8° | 179.9° |
| C15 | C16 | C17 | H16 | 179.5° | 180.0° |
| C16 | C17 | C18 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | H14 | 179.6° | 180.0° |
| C16 | C17 | C18 | H17 | 179.0° | 179.8° |
| N1 | C19 | H20 | H19 | 120.0° | 120.0° |
| N1 | C19 | H20 | H18 | 120.0° | 120.1° |
| N1 | C19 | H19 | H18 | 120.0° | 120.0° |
| C18 | C17 | C16 | H15 | 179.5° | 179.8° |
| C6 | C5 | C4 | H8 | 180.0° | 179.5° |
| C6 | C5 | C4 | S | 179.9° | 179.8° |
| C5 | C4 | S | O | 167.4° | 115.8° |
| C5 | C4 | S | O1 | 62.1° | 146.7° |
| C5 | C4 | S | N | 52.8° | 26.7° |
| C5 | C4 | C9 | H10 | 176.1° | 179.5° |
| C4 | C5 | C6 | H9 | 179.7° | 179.5° |
| C4 | S | O | O1 | 124.0° | 30.9° |
| C4 | S | O | N | 115.4° | 89.1° |
| C4 | S | O1 | N | 115.4° | 90.0° |
| S | C4 | C9 | H10 | 1.5° | 0.0° |
| S | C4 | C5 | H8 | 0.1° | 0.2° |
| C4 | S | O | H21 | 180.0° | 164.1° |
| C4 | S | O1 | H22 | 180.0° | 0.0° |
| C4 | S | N | H7 | 163.9° | 19.1° |
| O | S | O1 | N | 120.5° | 90.0° |
| O | S | O1 | H22 | 55.9° | 180.0° |
| O | S | N | H7 | 80.2° | 160.9° |
| O1 | S | O | H21 | 56.0° | 165.0° |
| O1 | S | N | H7 | 48.2° | 70.9° |
| N | S | O | H21 | 64.6° | 75.1° |
| N | S | O1 | H22 | 64.6° | 90.0° |
| H3 | C2 | C3 | H5 | 141.1° | 145.0° |
| H3 | C2 | C3 | H6 | 0.0° | 0.0° |
| H4 | C2 | C3 | H5 | 0.0° | 0.0° |
| H4 | C2 | C3 | H6 | 141.1° | 145.0° |
| H13 | C14 | C15 | H14 | 1.2° | 0.0° |
| H14 | C15 | C16 | H15 | 0.4° | 0.1° |
| H15 | C16 | C17 | H16 | 0.5° | 0.1° |
| H20 | C19 | H19 | H18 | 120.0° | 120.0° |
| H17 | C18 | C17 | H16 | 1.0° | 0.1° |
| H9 | C6 | C5 | H8 | 0.3° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
