S0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | sing | 1.39Å | 1.34Å | |
| C17 | S16 | sing | 1.76Å | 1.72Å | Aromatic |
| C17 | N19 | doub | 1.30Å | 1.31Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.72Å | Aromatic |
| N19 | C14 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C14 | C4 | sing | 1.48Å | 1.43Å | |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
| N7 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C12 | O13 | sing | 1.44Å | 1.42Å | |
| C12 | C11 | sing | 1.54Å | 1.50Å | |
| O13 | C9 | sing | 1.45Å | 1.40Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C10 | C11 | sing | 1.55Å | 1.47Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| N18 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C17 | S16 | 121.7° | 125.4° |
| N18 | C17 | N19 | 124.5° | 125.3° |
| C17 | N18 | H18 | 109.5° | 119.9° |
| C17 | N18 | H19 | 109.5° | 120.1° |
| S16 | C17 | N19 | 113.8° | 109.3° |
| C17 | S16 | C15 | 91.4° | 90.0° |
| C17 | N19 | C14 | 110.4° | 116.9° |
| S16 | C15 | C14 | 107.1° | 108.3° |
| S16 | C15 | H2 | 126.5° | 125.9° |
| N19 | C14 | C15 | 117.3° | 115.4° |
| N19 | C14 | C4 | 115.8° | 122.3° |
| C15 | C14 | C4 | 126.7° | 122.3° |
| C14 | C15 | H2 | 126.4° | 125.9° |
| C14 | C4 | C5 | 126.8° | 126.4° |
| C14 | C4 | C3 | 122.1° | 126.5° |
| C6 | C5 | C4 | 131.8° | 126.0° |
| C6 | C5 | N7 | 123.3° | 126.0° |
| C5 | C6 | H13 | 109.5° | 109.5° |
| C5 | C6 | H14 | 109.5° | 109.5° |
| C5 | C6 | H15 | 109.4° | 109.5° |
| C5 | C4 | C3 | 110.7° | 107.1° |
| C4 | C5 | N7 | 104.9° | 108.0° |
| C4 | C3 | C2 | 105.5° | 107.4° |
| C4 | C3 | H1 | 127.3° | 126.2° |
| C5 | N7 | C2 | 110.7° | 109.0° |
| C5 | N7 | C8 | 121.0° | 125.5° |
| C3 | C2 | N7 | 108.0° | 108.5° |
| C3 | C2 | C1 | 125.8° | 125.8° |
| C2 | C3 | H1 | 127.2° | 126.4° |
| C2 | N7 | C8 | 128.0° | 125.5° |
| N7 | C2 | C1 | 126.2° | 125.7° |
| N7 | C8 | C9 | 111.9° | 109.5° |
| N7 | C8 | H16 | 108.8° | 109.5° |
| N7 | C8 | H17 | 108.9° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C8 | C9 | O13 | 100.8° | 110.5° |
| C8 | C9 | C10 | 111.6° | 110.4° |
| C8 | C9 | H9 | 111.2° | 110.3° |
| C9 | C8 | H16 | 108.8° | 109.5° |
| C9 | C8 | H17 | 108.9° | 109.5° |
| O13 | C12 | C11 | 101.5° | 104.8° |
| C12 | O13 | C9 | 102.5° | 105.3° |
| O13 | C12 | H7 | 111.4° | 110.4° |
| O13 | C12 | H8 | 111.4° | 110.4° |
| C12 | C11 | C10 | 101.0° | 104.2° |
| C12 | C11 | H3 | 111.6° | 110.5° |
| C12 | C11 | H4 | 111.5° | 110.6° |
| C11 | C12 | H7 | 111.4° | 110.3° |
| C11 | C12 | H8 | 111.4° | 110.5° |
| O13 | C9 | C10 | 109.0° | 104.8° |
| O13 | C9 | H9 | 112.8° | 110.4° |
| C9 | C10 | C11 | 101.5° | 104.1° |
| C9 | C10 | H5 | 111.4° | 110.5° |
| C9 | C10 | H6 | 111.4° | 110.7° |
| C10 | C9 | H9 | 111.1° | 110.4° |
| C10 | C11 | H3 | 111.5° | 110.5° |
| C10 | C11 | H4 | 111.5° | 110.5° |
| C11 | C10 | H5 | 111.5° | 110.5° |
| C11 | C10 | H6 | 111.4° | 110.5° |
| H3 | C11 | H4 | 109.5° | 110.4° |
| H5 | C10 | H6 | 109.5° | 110.4° |
| H7 | C12 | H8 | 109.5° | 110.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H13 | C6 | H15 | 109.5° | 109.5° |
| H14 | C6 | H15 | 109.5° | 109.4° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H18 | N18 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | S16 | N19 | 180.0° | 179.6° |
| N18 | C17 | S16 | C15 | 179.1° | 179.9° |
| N18 | C17 | N19 | C14 | 179.7° | 179.9° |
| C17 | N18 | H18 | H19 | 120.0° | 180.0° |
| S16 | C17 | N19 | C14 | 0.2° | 0.3° |
| C17 | S16 | C15 | C14 | 1.2° | 0.3° |
| C17 | S16 | C15 | H2 | 178.8° | 179.9° |
| S16 | C17 | N18 | H18 | 0.0° | 0.1° |
| S16 | C17 | N18 | H19 | 120.0° | 180.0° |
| N19 | C17 | S16 | C15 | 0.9° | 0.3° |
| C17 | N19 | C14 | C15 | 0.8° | 0.0° |
| C17 | N19 | C14 | C4 | 176.2° | 179.9° |
| N19 | C17 | N18 | H18 | 180.0° | 179.6° |
| N19 | C17 | N18 | H19 | 60.0° | 0.4° |
| S16 | C15 | C14 | N19 | 1.4° | 0.3° |
| S16 | C15 | C14 | H2 | 180.0° | 179.8° |
| S16 | C15 | C14 | C4 | 176.2° | 179.7° |
| N19 | C14 | C15 | C4 | 174.8° | 179.9° |
| N19 | C14 | C4 | C5 | 9.9° | 0.1° |
| N19 | C14 | C4 | C3 | 162.4° | 180.0° |
| N19 | C14 | C15 | H2 | 178.6° | 180.0° |
| C15 | C14 | C4 | C5 | 175.2° | 180.0° |
| C15 | C14 | C4 | C3 | 12.5° | 0.1° |
| C14 | C4 | C5 | C6 | 6.3° | 0.1° |
| C14 | C4 | C5 | C3 | 173.0° | 179.9° |
| C14 | C4 | C5 | N7 | 174.3° | 179.8° |
| C14 | C4 | C3 | C2 | 173.8° | 179.9° |
| C14 | C4 | C3 | H1 | 6.2° | 0.2° |
| C4 | C14 | C15 | H2 | 3.8° | 0.1° |
| C6 | C5 | C4 | N7 | 179.4° | 179.8° |
| C6 | C5 | C4 | C3 | 179.3° | 180.0° |
| C6 | C5 | N7 | C2 | 178.9° | 179.8° |
| C6 | C5 | N7 | C8 | 3.4° | 0.2° |
| C5 | C6 | H13 | H14 | 120.0° | 120.0° |
| C5 | C6 | H13 | H15 | 120.0° | 120.1° |
| C5 | C6 | H14 | H15 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | N7 | C2 | 1.6° | 0.4° |
| C4 | C5 | N7 | C8 | 177.1° | 180.0° |
| C5 | C4 | C3 | H1 | 179.6° | 179.7° |
| C4 | C5 | C6 | H13 | 89.6° | 90.0° |
| C4 | C5 | C6 | H14 | 150.4° | 150.0° |
| C4 | C5 | C6 | H15 | 30.4° | 30.0° |
| C3 | C4 | C5 | N7 | 1.3° | 0.3° |
| C4 | C3 | C2 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | N7 | 0.6° | 0.2° |
| C4 | C3 | C2 | C1 | 179.7° | 179.8° |
| C5 | N7 | C2 | C3 | 1.4° | 0.4° |
| C5 | N7 | C2 | C8 | 175.1° | 179.6° |
| C5 | N7 | C2 | C1 | 178.9° | 179.6° |
| C5 | N7 | C8 | C9 | 117.1° | 90.0° |
| N7 | C5 | C6 | H13 | 89.7° | 90.3° |
| N7 | C5 | C6 | H14 | 30.3° | 29.7° |
| N7 | C5 | C6 | H15 | 150.3° | 149.7° |
| C5 | N7 | C8 | H16 | 122.6° | 30.0° |
| C5 | N7 | C8 | H17 | 3.3° | 150.0° |
| C3 | C2 | N7 | C1 | 179.7° | 180.0° |
| C3 | C2 | N7 | C8 | 176.5° | 180.0° |
| C3 | C2 | C1 | H10 | 90.2° | 90.0° |
| C3 | C2 | C1 | H11 | 149.8° | 150.0° |
| C3 | C2 | C1 | H12 | 29.8° | 30.0° |
| C2 | N7 | C8 | C9 | 68.3° | 89.5° |
| N7 | C2 | C3 | H1 | 179.4° | 180.0° |
| N7 | C2 | C1 | H10 | 90.2° | 90.0° |
| N7 | C2 | C1 | H11 | 29.8° | 30.0° |
| N7 | C2 | C1 | H12 | 149.8° | 150.0° |
| C2 | N7 | C8 | H16 | 52.1° | 150.5° |
| C2 | N7 | C8 | H17 | 171.4° | 30.5° |
| C8 | N7 | C2 | C1 | 3.8° | 0.0° |
| N7 | C8 | C9 | H16 | 120.3° | 120.0° |
| N7 | C8 | C9 | H17 | 120.4° | 120.0° |
| N7 | C8 | C9 | O13 | 82.2° | 69.6° |
| N7 | C8 | C9 | C10 | 162.2° | 175.0° |
| N7 | C8 | C9 | H9 | 37.6° | 52.7° |
| N7 | C8 | H16 | H17 | 118.9° | 120.0° |
| C1 | C2 | C3 | H1 | 0.3° | 0.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C8 | C9 | O13 | C12 | 90.4° | 159.3° |
| C8 | C9 | O13 | C10 | 117.5° | 118.9° |
| C8 | C9 | O13 | H9 | 118.6° | 122.3° |
| C8 | C9 | C10 | H9 | 124.6° | 122.2° |
| C8 | C9 | C10 | C11 | 113.5° | 142.9° |
| C8 | C9 | C10 | H5 | 127.8° | 24.3° |
| C8 | C9 | C10 | H6 | 5.2° | 98.4° |
| C9 | C8 | H16 | H17 | 118.9° | 120.0° |
| O13 | C12 | C11 | H7 | 118.7° | 118.8° |
| O13 | C12 | C11 | H8 | 118.7° | 118.9° |
| C12 | O13 | C9 | C10 | 27.1° | 40.4° |
| O13 | C12 | C11 | C10 | 48.1° | 24.0° |
| O13 | C12 | C11 | H3 | 166.7° | 142.6° |
| O13 | C12 | C11 | H4 | 70.5° | 94.8° |
| O13 | C12 | H7 | H8 | 123.7° | 122.3° |
| C12 | O13 | C9 | H9 | 151.0° | 78.4° |
| C11 | C12 | O13 | C9 | 46.1° | 40.4° |
| C12 | C11 | C10 | C9 | 30.2° | 0.0° |
| C12 | C11 | C10 | H3 | 118.7° | 118.7° |
| C12 | C11 | C10 | H4 | 118.6° | 118.8° |
| C12 | C11 | H3 | H4 | 123.9° | 122.7° |
| C12 | C11 | C10 | H5 | 148.9° | 118.7° |
| C12 | C11 | C10 | H6 | 88.5° | 118.9° |
| C11 | C12 | H7 | H8 | 123.7° | 122.4° |
| O13 | C9 | C10 | H9 | 125.0° | 118.8° |
| O13 | C9 | C10 | C11 | 3.1° | 23.9° |
| O13 | C9 | C10 | H5 | 121.8° | 94.7° |
| O13 | C9 | C10 | H6 | 115.6° | 142.7° |
| C9 | O13 | C12 | H7 | 72.6° | 78.3° |
| C9 | O13 | C12 | H8 | 164.8° | 159.4° |
| O13 | C9 | C8 | H16 | 157.4° | 50.4° |
| O13 | C9 | C8 | H17 | 38.2° | 170.4° |
| C9 | C10 | C11 | H5 | 118.7° | 118.7° |
| C9 | C10 | C11 | H6 | 118.7° | 118.9° |
| C9 | C10 | C11 | H3 | 148.8° | 118.7° |
| C9 | C10 | C11 | H4 | 88.5° | 118.8° |
| C9 | C10 | H5 | H6 | 123.7° | 122.8° |
| C10 | C9 | C8 | H16 | 41.9° | 65.0° |
| C10 | C9 | C8 | H17 | 77.4° | 55.0° |
| C10 | C11 | H3 | H4 | 123.9° | 122.6° |
| C11 | C10 | H5 | H6 | 123.7° | 122.5° |
| C10 | C11 | C12 | H7 | 70.6° | 94.9° |
| C10 | C11 | C12 | H8 | 166.8° | 142.9° |
| C11 | C10 | C9 | H9 | 121.9° | 94.9° |
| H3 | C11 | C10 | H5 | 92.5° | 122.7° |
| H3 | C11 | C10 | H6 | 30.1° | 0.2° |
| H3 | C11 | C12 | H7 | 48.0° | 23.8° |
| H3 | C11 | C12 | H8 | 74.6° | 98.5° |
| H4 | C11 | C10 | H5 | 30.2° | 0.1° |
| H4 | C11 | C10 | H6 | 152.9° | 122.3° |
| H4 | C11 | C12 | H7 | 170.8° | 146.4° |
| H4 | C11 | C12 | H8 | 48.2° | 24.1° |
| H5 | C10 | C9 | H9 | 3.2° | 146.5° |
| H6 | C10 | C9 | H9 | 119.4° | 23.8° |
| H9 | C9 | C8 | H16 | 82.7° | 172.7° |
| H9 | C9 | C8 | H17 | 158.0° | 67.3° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H13 | C6 | H14 | H15 | 120.0° | 120.0° |
