OK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C6 | sing | 1.71Å | 1.70Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.71Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C2 | N | sing | 1.35Å | 1.37Å | |
| O | C | doub | 1.22Å | 1.21Å | |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.43Å | |
| C5 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| N | C1 | sing | 1.40Å | 1.40Å | |
| C1 | C7 | doub | 1.38Å | 1.39Å | |
| C7 | C8 | sing | 1.41Å | 1.43Å | |
| C8 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.74Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | N1 | sing | 1.38Å | 1.37Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | O2 | sing | 1.43Å | 1.44Å | |
| C12 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| O2 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | S | C3 | 91.5° | 91.6° |
| S | C6 | C5 | 112.4° | 110.9° |
| S | C6 | H3 | 123.8° | 124.6° |
| S | C3 | C2 | 117.1° | 125.4° |
| S | C3 | C4 | 111.5° | 109.1° |
| O1 | C2 | C3 | 121.0° | 120.0° |
| O1 | C2 | N | 123.3° | 120.0° |
| C6 | C5 | C4 | 112.9° | 115.1° |
| C6 | C5 | H2 | 123.6° | 122.4° |
| C5 | C6 | H3 | 123.8° | 124.5° |
| C3 | C2 | N | 115.6° | 120.0° |
| C2 | C3 | C4 | 131.4° | 125.5° |
| C2 | N | C1 | 124.6° | 120.0° |
| C2 | N | H10 | 117.7° | 120.0° |
| O | C | C1 | 125.7° | 120.0° |
| O | C | H11 | 117.1° | 120.0° |
| C3 | C4 | C5 | 111.7° | 113.3° |
| C3 | C4 | H1 | 124.1° | 123.3° |
| C | C1 | N | 116.3° | 120.0° |
| C | C1 | C7 | 121.7° | 120.0° |
| C1 | C | H11 | 117.1° | 120.0° |
| C5 | C4 | H1 | 124.2° | 123.4° |
| C4 | C5 | H2 | 123.5° | 122.5° |
| N | C1 | C7 | 121.9° | 119.9° |
| C1 | N | H10 | 117.7° | 120.0° |
| C1 | C7 | C8 | 128.3° | 120.0° |
| C1 | C7 | H4 | 115.8° | 120.0° |
| C7 | C8 | S1 | 124.6° | 125.2° |
| C7 | C8 | C9 | 124.6° | 125.2° |
| C8 | C7 | H4 | 115.9° | 120.0° |
| S1 | C8 | C9 | 110.8° | 109.6° |
| C8 | S1 | C11 | 91.6° | 91.2° |
| C8 | C9 | C10 | 113.9° | 114.5° |
| C8 | C9 | H12 | 123.0° | 122.8° |
| S1 | C11 | C10 | 111.3° | 109.8° |
| S1 | C11 | N1 | 121.0° | 125.1° |
| C9 | C10 | C11 | 112.3° | 114.9° |
| C9 | C10 | H5 | 123.9° | 122.5° |
| C10 | C9 | H12 | 123.1° | 122.7° |
| C10 | C11 | N1 | 127.6° | 125.1° |
| C11 | C10 | H5 | 123.8° | 122.5° |
| C11 | N1 | C12 | 122.4° | 111.0° |
| C11 | N1 | C15 | 116.7° | 111.0° |
| C12 | C13 | O2 | 111.4° | 109.3° |
| C13 | C12 | N1 | 109.9° | 109.3° |
| C12 | C13 | H6 | 108.9° | 109.4° |
| C12 | C13 | H7 | 109.0° | 109.5° |
| C13 | C12 | H15 | 109.4° | 109.5° |
| C13 | C12 | H16 | 109.4° | 109.5° |
| C13 | O2 | C14 | 111.0° | 113.7° |
| O2 | C13 | H6 | 109.0° | 109.5° |
| O2 | C13 | H7 | 109.0° | 109.5° |
| C12 | N1 | C15 | 114.3° | 110.7° |
| N1 | C12 | H15 | 109.4° | 109.5° |
| N1 | C12 | H16 | 109.4° | 109.5° |
| N1 | C15 | C14 | 109.8° | 109.2° |
| N1 | C15 | H8 | 109.4° | 109.5° |
| N1 | C15 | H9 | 109.4° | 109.5° |
| O2 | C14 | C15 | 111.5° | 109.3° |
| O2 | C14 | H13 | 109.0° | 109.5° |
| O2 | C14 | H14 | 109.0° | 109.6° |
| C14 | C15 | H8 | 109.4° | 109.5° |
| C14 | C15 | H9 | 109.4° | 109.5° |
| C15 | C14 | H13 | 109.0° | 109.5° |
| C15 | C14 | H14 | 109.0° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | S | C3 | C2 | 179.5° | 179.8° |
| C6 | S | C3 | C4 | 0.8° | 0.3° |
| S | C6 | C5 | C4 | 0.1° | 0.0° |
| S | C6 | C5 | H2 | 179.9° | 180.0° |
| S | C3 | C2 | O1 | 12.3° | 179.8° |
| C3 | S | C6 | C5 | 0.5° | 0.1° |
| S | C3 | C2 | C4 | 179.7° | 179.9° |
| S | C3 | C2 | N | 170.9° | 0.1° |
| S | C3 | C4 | C5 | 0.9° | 0.3° |
| S | C3 | C4 | H1 | 179.1° | 180.0° |
| C3 | S | C6 | H3 | 179.5° | 179.8° |
| O1 | C2 | C3 | N | 176.7° | 180.0° |
| O1 | C2 | C3 | C4 | 168.0° | 0.0° |
| O1 | C2 | N | C1 | 0.5° | 4.9° |
| O1 | C2 | N | H10 | 179.5° | 175.1° |
| C6 | C5 | C4 | C3 | 0.5° | 0.2° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 179.4° | 179.8° |
| C3 | C2 | N | C1 | 176.2° | 175.0° |
| C2 | C3 | C4 | H1 | 0.6° | 0.1° |
| C3 | C2 | N | H10 | 3.9° | 5.0° |
| N | C2 | C3 | C4 | 8.7° | 180.0° |
| C2 | N | C1 | C | 81.3° | 59.0° |
| C2 | N | C1 | H10 | 180.0° | 180.0° |
| C2 | N | C1 | C7 | 100.0° | 121.0° |
| O | C | C1 | H11 | 180.0° | 179.9° |
| O | C | C1 | N | 2.1° | 5.0° |
| O | C | C1 | C7 | 179.2° | 175.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 179.5° | 179.8° |
| C | C1 | N | C7 | 178.7° | 180.0° |
| C | C1 | C7 | C8 | 179.2° | 174.0° |
| C | C1 | C7 | H4 | 0.8° | 6.0° |
| C | C1 | N | H10 | 98.7° | 120.9° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| N | C1 | C7 | C8 | 0.6° | 6.0° |
| N | C1 | C7 | H4 | 179.4° | 174.0° |
| N | C1 | C | H11 | 177.9° | 174.9° |
| C1 | C7 | C8 | H4 | 180.0° | 179.9° |
| C1 | C7 | C8 | S1 | 4.7° | 3.7° |
| C1 | C7 | C8 | C9 | 172.9° | 176.1° |
| C7 | C1 | N | H10 | 80.0° | 59.1° |
| C7 | C1 | C | H11 | 0.8° | 5.1° |
| C7 | C8 | S1 | C9 | 177.9° | 179.8° |
| C7 | C8 | S1 | C11 | 177.3° | 180.0° |
| C7 | C8 | C9 | C10 | 177.2° | 179.8° |
| C7 | C8 | C9 | H12 | 2.8° | 0.1° |
| S1 | C8 | C9 | C10 | 0.6° | 0.5° |
| C8 | S1 | C11 | C10 | 0.3° | 0.0° |
| C8 | S1 | C11 | N1 | 179.7° | 180.0° |
| S1 | C8 | C7 | H4 | 175.3° | 176.4° |
| S1 | C8 | C9 | H12 | 179.4° | 179.7° |
| C9 | C8 | S1 | C11 | 0.5° | 0.3° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.4° | 0.5° |
| C9 | C8 | C7 | H4 | 7.1° | 3.9° |
| C8 | C9 | C10 | H5 | 179.6° | 179.8° |
| S1 | C11 | C10 | C9 | 0.0° | 0.3° |
| S1 | C11 | C10 | N1 | 180.0° | 180.0° |
| S1 | C11 | N1 | C12 | 12.4° | 123.7° |
| S1 | C11 | N1 | C15 | 162.4° | 0.0° |
| S1 | C11 | C10 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | N1 | 180.0° | 179.7° |
| C10 | C11 | N1 | C12 | 167.5° | 56.3° |
| C10 | C11 | N1 | C15 | 17.6° | 180.0° |
| C11 | C10 | C9 | H12 | 179.6° | 179.6° |
| C11 | N1 | C12 | C13 | 158.3° | 177.6° |
| C11 | N1 | C12 | C15 | 150.6° | 123.8° |
| C11 | N1 | C15 | C14 | 156.5° | 177.6° |
| N1 | C11 | C10 | H5 | 0.0° | 0.0° |
| C11 | N1 | C15 | H8 | 83.4° | 62.5° |
| C11 | N1 | C15 | H9 | 36.5° | 57.6° |
| C11 | N1 | C12 | H15 | 81.6° | 57.6° |
| C11 | N1 | C12 | H16 | 38.3° | 62.5° |
| C12 | C13 | O2 | H6 | 120.3° | 119.9° |
| C12 | C13 | O2 | H7 | 120.3° | 119.9° |
| C13 | C12 | N1 | H15 | 120.1° | 120.0° |
| C13 | C12 | N1 | H16 | 120.1° | 119.9° |
| C13 | C12 | N1 | C15 | 51.1° | 58.6° |
| C12 | C13 | O2 | C14 | 59.5° | 58.7° |
| C12 | C13 | H6 | H7 | 119.1° | 120.1° |
| C13 | C12 | H15 | H16 | 119.8° | 120.1° |
| O2 | C13 | C12 | N1 | 54.1° | 56.8° |
| C13 | O2 | C14 | C15 | 59.7° | 58.7° |
| O2 | C13 | H6 | H7 | 119.1° | 120.1° |
| C13 | O2 | C14 | H13 | 60.6° | 178.6° |
| C13 | O2 | C14 | H14 | 180.0° | 61.3° |
| O2 | C13 | C12 | H15 | 66.0° | 176.8° |
| O2 | C13 | C12 | H16 | 174.1° | 63.1° |
| C12 | N1 | C15 | C14 | 51.2° | 58.6° |
| N1 | C12 | C13 | H6 | 66.2° | 176.8° |
| N1 | C12 | C13 | H7 | 174.3° | 63.1° |
| C12 | N1 | C15 | H8 | 68.9° | 61.3° |
| C12 | N1 | C15 | H9 | 171.2° | 178.5° |
| N1 | C12 | H15 | H16 | 119.8° | 120.1° |
| N1 | C15 | C14 | O2 | 54.4° | 56.9° |
| N1 | C15 | C14 | H8 | 120.1° | 119.9° |
| N1 | C15 | C14 | H9 | 120.0° | 120.0° |
| N1 | C15 | H8 | H9 | 119.9° | 120.1° |
| N1 | C15 | C14 | H13 | 65.9° | 176.8° |
| N1 | C15 | C14 | H14 | 174.8° | 63.2° |
| C15 | N1 | C12 | H15 | 69.0° | 178.6° |
| C15 | N1 | C12 | H16 | 171.2° | 61.3° |
| O2 | C14 | C15 | H13 | 120.3° | 120.0° |
| O2 | C14 | C15 | H14 | 120.3° | 120.0° |
| C14 | O2 | C13 | H6 | 60.7° | 178.6° |
| C14 | O2 | C13 | H7 | 179.8° | 61.3° |
| O2 | C14 | C15 | H8 | 65.6° | 63.0° |
| O2 | C14 | C15 | H9 | 174.5° | 176.8° |
| O2 | C14 | H13 | H14 | 119.1° | 120.2° |
| C14 | C15 | H8 | H9 | 119.8° | 120.1° |
| C15 | C14 | H13 | H14 | 119.1° | 120.0° |
| H1 | C4 | C5 | H2 | 0.5° | 0.1° |
| H2 | C5 | C6 | H3 | 0.1° | 0.1° |
| H5 | C10 | C9 | H12 | 0.4° | 0.1° |
| H6 | C13 | C12 | H15 | 173.7° | 63.3° |
| H6 | C13 | C12 | H16 | 53.8° | 56.9° |
| H7 | C13 | C12 | H15 | 54.3° | 56.8° |
| H7 | C13 | C12 | H16 | 65.6° | 177.0° |
| H8 | C15 | C14 | H13 | 174.1° | 56.9° |
| H8 | C15 | C14 | H14 | 54.7° | 176.9° |
| H9 | C15 | C14 | H13 | 54.2° | 63.2° |
| H9 | C15 | C14 | H14 | 65.2° | 56.8° |
