OK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C7 | sing | 1.47Å | 1.53Å | |
| N | C6 | sing | 1.47Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C6 | C5 | sing | 1.53Å | 1.57Å | |
| C8 | C4 | sing | 1.53Å | 1.57Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.31Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C13 | doub | 1.32Å | 1.39Å | Aromatic |
| C | C11 | sing | 1.48Å | 1.48Å | |
| N3 | N4 | sing | 1.41Å | 1.34Å | Aromatic |
| C13 | N4 | sing | 1.36Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| O | S | doub | 1.42Å | 1.44Å | |
| C14 | S | sing | 1.76Å | 1.75Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| S | N5 | sing | 1.66Å | 1.58Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | F2 | sing | 1.40Å | 1.31Å | |
| C16 | F1 | sing | 1.40Å | 1.33Å | |
| C16 | F | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| N | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N | C6 | 111.6° | 111.2° |
| N | C7 | C8 | 108.7° | 109.5° |
| N | C7 | H8 | 109.7° | 109.4° |
| N | C7 | H9 | 109.7° | 109.5° |
| C7 | N | H19 | 108.9° | 111.0° |
| N | C6 | C5 | 110.3° | 109.6° |
| N | C6 | H6 | 109.2° | 109.5° |
| N | C6 | H7 | 109.3° | 109.4° |
| C6 | N | H19 | 109.0° | 111.0° |
| C7 | C8 | C4 | 111.1° | 109.3° |
| C8 | C7 | H8 | 109.7° | 109.5° |
| C8 | C7 | H9 | 109.7° | 109.5° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C6 | C5 | C4 | 110.6° | 109.3° |
| C6 | C5 | H4 | 109.2° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.6° |
| C5 | C6 | H6 | 109.3° | 109.5° |
| C5 | C6 | H7 | 109.2° | 109.5° |
| C8 | C4 | C5 | 109.5° | 109.3° |
| C8 | C4 | C3 | 112.1° | 109.5° |
| C8 | C4 | H3 | 108.5° | 109.5° |
| C4 | C8 | H10 | 109.1° | 109.5° |
| C4 | C8 | H11 | 109.0° | 109.5° |
| C5 | C4 | C3 | 108.6° | 109.5° |
| C5 | C4 | H3 | 108.8° | 109.5° |
| C4 | C5 | H4 | 109.2° | 109.5° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| C4 | C3 | C9 | 119.3° | 119.8° |
| C4 | C3 | C2 | 121.7° | 119.9° |
| C3 | C4 | H3 | 109.3° | 109.5° |
| C9 | C3 | C2 | 119.0° | 120.3° |
| C3 | C9 | C10 | 121.2° | 120.1° |
| C3 | C9 | H12 | 119.4° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C9 | C10 | C | 119.5° | 119.8° |
| C10 | C9 | H12 | 119.4° | 119.9° |
| C9 | C10 | H18 | 120.2° | 120.1° |
| C2 | C1 | C | 118.7° | 119.9° |
| C2 | C1 | H1 | 120.6° | 120.1° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C10 | C | C1 | 121.8° | 119.8° |
| C10 | C | C11 | 117.1° | 120.1° |
| C | C10 | H18 | 120.3° | 120.1° |
| N1 | N2 | N3 | 110.0° | 110.4° |
| N2 | N1 | C13 | 104.1° | 110.5° |
| N2 | N3 | N4 | 109.6° | 106.9° |
| C1 | C | C11 | 120.9° | 120.1° |
| C | C1 | H1 | 120.7° | 120.1° |
| N1 | C13 | N4 | 111.6° | 107.0° |
| N1 | C13 | C12 | 121.9° | 126.5° |
| C | C11 | C12 | 121.7° | 120.2° |
| C | C11 | C18 | 119.5° | 120.2° |
| N3 | N4 | C13 | 104.7° | 105.2° |
| N3 | N4 | H15 | 127.7° | 127.4° |
| N4 | C13 | C12 | 126.2° | 126.5° |
| C13 | N4 | H15 | 127.6° | 127.4° |
| C13 | C12 | C11 | 117.1° | 120.2° |
| C13 | C12 | C14 | 121.4° | 120.2° |
| C12 | C11 | C18 | 118.9° | 119.6° |
| C11 | C12 | C14 | 121.4° | 119.6° |
| C11 | C18 | C17 | 119.9° | 120.1° |
| C11 | C18 | H17 | 120.1° | 120.0° |
| C12 | C14 | S | 118.6° | 120.0° |
| C12 | C14 | C15 | 118.6° | 120.0° |
| C18 | C17 | C15 | 120.4° | 120.4° |
| C18 | C17 | H16 | 119.8° | 119.8° |
| C17 | C18 | H17 | 120.1° | 120.0° |
| O | S | C14 | 105.6° | 106.4° |
| O | S | N5 | 109.1° | 106.4° |
| O | S | O1 | 113.7° | 123.2° |
| S | C14 | C15 | 122.3° | 120.0° |
| C14 | S | N5 | 109.6° | 107.2° |
| C14 | S | O1 | 104.8° | 106.4° |
| C14 | C15 | C17 | 120.6° | 120.4° |
| C14 | C15 | C16 | 125.0° | 119.8° |
| C17 | C15 | C16 | 114.1° | 119.8° |
| C15 | C17 | H16 | 119.8° | 119.8° |
| N5 | S | O1 | 113.6° | 106.4° |
| S | N5 | H13 | 109.5° | 119.9° |
| S | N5 | H14 | 109.5° | 120.0° |
| C15 | C16 | F2 | 113.6° | 109.5° |
| C15 | C16 | F1 | 112.0° | 109.5° |
| C15 | C16 | F | 111.8° | 109.4° |
| F2 | C16 | F1 | 105.5° | 109.5° |
| F2 | C16 | F | 109.5° | 109.4° |
| F1 | C16 | F | 103.7° | 109.4° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.6° |
| H13 | N5 | H14 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N | C6 | H19 | 120.3° | 124.1° |
| N | C7 | C8 | H8 | 119.9° | 119.9° |
| N | C7 | C8 | H9 | 119.9° | 120.1° |
| C7 | N | C6 | C5 | 57.5° | 61.7° |
| N | C7 | C8 | C4 | 59.4° | 59.1° |
| C7 | N | C6 | H6 | 62.7° | 178.2° |
| C7 | N | C6 | H7 | 177.6° | 58.3° |
| N | C7 | H8 | H9 | 120.4° | 119.9° |
| N | C7 | C8 | H10 | 60.8° | 179.1° |
| N | C7 | C8 | H11 | 179.6° | 60.8° |
| C6 | N | C7 | C8 | 58.8° | 61.7° |
| N | C6 | C5 | H6 | 120.1° | 120.1° |
| N | C6 | C5 | H7 | 120.1° | 120.0° |
| N | C6 | C5 | C4 | 56.1° | 59.1° |
| N | C6 | C5 | H4 | 176.3° | 60.8° |
| N | C6 | C5 | H5 | 64.1° | 179.1° |
| N | C6 | H6 | H7 | 119.6° | 119.9° |
| C6 | N | C7 | H8 | 178.7° | 58.3° |
| C6 | N | C7 | H9 | 61.1° | 178.2° |
| C7 | C8 | C4 | H10 | 120.2° | 119.9° |
| C7 | C8 | C4 | H11 | 120.3° | 119.9° |
| C7 | C8 | C4 | C5 | 59.0° | 57.6° |
| C7 | C8 | C4 | C3 | 179.7° | 177.6° |
| C7 | C8 | C4 | H3 | 59.5° | 62.4° |
| C8 | C7 | H8 | H9 | 120.3° | 120.1° |
| C7 | C8 | H10 | H11 | 119.3° | 120.1° |
| C8 | C7 | N | H19 | 179.2° | 174.2° |
| C6 | C5 | C4 | C8 | 56.4° | 57.6° |
| C6 | C5 | C4 | H4 | 120.2° | 119.9° |
| C6 | C5 | C4 | H5 | 120.1° | 120.0° |
| C6 | C5 | C4 | C3 | 179.2° | 177.5° |
| C6 | C5 | C4 | H3 | 62.0° | 62.4° |
| C6 | C5 | H4 | H5 | 119.4° | 120.2° |
| C5 | C6 | H6 | H7 | 119.6° | 120.0° |
| C5 | C6 | N | H19 | 177.8° | 174.2° |
| C8 | C4 | C5 | C3 | 122.8° | 119.9° |
| C8 | C4 | C5 | H3 | 118.4° | 120.0° |
| C8 | C4 | C3 | H3 | 120.3° | 120.1° |
| C8 | C4 | C3 | C9 | 122.4° | 120.2° |
| C8 | C4 | C3 | C2 | 56.1° | 59.9° |
| C8 | C4 | C5 | H4 | 176.6° | 62.3° |
| C8 | C4 | C5 | H5 | 63.7° | 177.6° |
| C4 | C8 | C7 | H8 | 179.3° | 60.8° |
| C4 | C8 | C7 | H9 | 60.5° | 179.2° |
| C4 | C8 | H10 | H11 | 119.2° | 120.1° |
| C5 | C4 | C3 | H3 | 118.6° | 120.1° |
| C5 | C4 | C3 | C9 | 116.5° | 120.1° |
| C5 | C4 | C3 | C2 | 65.1° | 59.8° |
| C4 | C5 | H4 | H5 | 119.5° | 120.1° |
| C4 | C5 | C6 | H6 | 64.1° | 179.2° |
| C4 | C5 | C6 | H7 | 176.2° | 60.9° |
| C5 | C4 | C8 | H10 | 61.2° | 177.6° |
| C5 | C4 | C8 | H11 | 179.3° | 62.3° |
| C4 | C3 | C9 | C2 | 178.5° | 179.9° |
| C4 | C3 | C9 | C10 | 177.4° | 180.0° |
| C4 | C3 | C2 | C1 | 177.4° | 180.0° |
| C4 | C3 | C2 | H2 | 2.5° | 0.1° |
| C3 | C4 | C5 | H4 | 60.6° | 57.6° |
| C3 | C4 | C5 | H5 | 59.0° | 62.4° |
| C3 | C4 | C8 | H10 | 59.5° | 62.5° |
| C3 | C4 | C8 | H11 | 60.1° | 57.7° |
| C4 | C3 | C9 | H12 | 2.6° | 0.1° |
| C3 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C3 | C2 | C1 | 1.0° | 0.1° |
| C3 | C9 | C10 | C | 0.7° | 0.1° |
| C9 | C3 | C2 | H2 | 179.0° | 180.0° |
| C9 | C3 | C4 | H3 | 2.1° | 0.0° |
| C3 | C9 | C10 | H18 | 179.3° | 180.0° |
| C2 | C3 | C9 | C10 | 1.1° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.5° | 0.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.8° |
| C2 | C3 | C4 | H3 | 176.4° | 180.0° |
| C2 | C3 | C9 | H12 | 178.9° | 180.0° |
| C9 | C10 | C | H18 | 180.0° | 180.0° |
| C9 | C10 | C | C1 | 0.2° | 0.0° |
| C9 | C10 | C | C11 | 175.8° | 179.7° |
| C2 | C1 | C | C10 | 0.1° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C2 | C1 | C | C11 | 175.6° | 179.7° |
| C10 | C | C1 | C11 | 175.5° | 179.7° |
| C10 | C | C11 | C12 | 109.2° | 58.7° |
| C10 | C | C11 | C18 | 71.0° | 121.6° |
| C10 | C | C1 | H1 | 179.9° | 179.8° |
| C | C10 | C9 | H12 | 179.3° | 179.9° |
| N1 | N2 | N3 | N4 | 1.6° | 0.2° |
| N2 | N1 | C13 | N4 | 0.7° | 0.3° |
| N2 | N1 | C13 | C12 | 173.1° | 179.9° |
| N3 | N2 | N1 | C13 | 1.3° | 0.3° |
| N2 | N3 | N4 | C13 | 1.1° | 0.0° |
| N2 | N3 | N4 | H15 | 178.9° | 180.0° |
| C1 | C | C11 | C12 | 66.5° | 121.5° |
| C1 | C | C11 | C18 | 113.3° | 58.2° |
| C | C1 | C2 | H2 | 179.5° | 179.9° |
| C1 | C | C10 | H18 | 179.8° | 180.0° |
| N1 | C13 | N4 | N3 | 0.2° | 0.2° |
| N1 | C13 | N4 | C12 | 173.5° | 179.8° |
| N1 | C13 | C12 | C11 | 64.4° | 12.8° |
| N1 | C13 | C12 | C14 | 120.0° | 167.2° |
| N1 | C13 | N4 | H15 | 179.7° | 179.8° |
| C | C11 | C12 | C13 | 4.0° | 0.0° |
| C | C11 | C12 | C18 | 179.8° | 179.7° |
| C | C11 | C12 | C14 | 179.7° | 180.0° |
| C | C11 | C18 | C17 | 177.6° | 180.0° |
| C11 | C | C1 | H1 | 4.4° | 0.0° |
| C | C11 | C18 | H17 | 2.4° | 0.0° |
| C11 | C | C10 | H18 | 4.2° | 0.2° |
| N3 | N4 | C13 | H15 | 180.0° | 180.0° |
| N3 | N4 | C13 | C12 | 173.7° | 180.0° |
| N4 | C13 | C12 | C11 | 108.5° | 167.0° |
| N4 | C13 | C12 | C14 | 67.1° | 13.1° |
| C13 | C12 | C11 | C14 | 175.6° | 180.0° |
| C13 | C12 | C11 | C18 | 175.8° | 179.7° |
| C13 | C12 | C14 | S | 16.7° | 0.0° |
| C13 | C12 | C14 | C15 | 171.5° | 180.0° |
| C12 | C13 | N4 | H15 | 6.3° | 0.0° |
| C12 | C11 | C18 | C17 | 2.2° | 0.3° |
| C11 | C12 | C14 | S | 167.8° | 180.0° |
| C11 | C12 | C14 | C15 | 4.0° | 0.1° |
| C12 | C11 | C18 | H17 | 177.8° | 179.7° |
| C18 | C11 | C12 | C14 | 0.2° | 0.3° |
| C11 | C18 | C17 | H17 | 180.0° | 180.0° |
| C11 | C18 | C17 | C15 | 0.2° | 0.0° |
| C11 | C18 | C17 | H16 | 179.8° | 180.0° |
| C12 | C14 | S | O | 36.0° | 41.6° |
| C12 | C14 | S | C15 | 171.5° | 179.9° |
| C12 | C14 | C15 | C17 | 6.1° | 0.2° |
| C12 | C14 | S | N5 | 81.4° | 72.0° |
| C12 | C14 | S | O1 | 156.4° | 174.5° |
| C12 | C14 | C15 | C16 | 167.3° | 180.0° |
| C18 | C17 | C15 | C14 | 4.1° | 0.2° |
| C18 | C17 | C15 | H16 | 180.0° | 180.0° |
| C18 | C17 | C15 | C16 | 169.9° | 180.0° |
| O | S | C14 | N5 | 117.4° | 113.6° |
| O | S | C14 | O1 | 120.4° | 132.9° |
| O | S | C14 | C15 | 135.5° | 138.5° |
| O | S | N5 | O1 | 127.9° | 132.9° |
| O | S | N5 | H13 | 180.0° | 36.4° |
| O | S | N5 | H14 | 60.0° | 143.5° |
| S | C14 | C15 | C17 | 165.4° | 179.7° |
| C14 | S | N5 | O1 | 116.8° | 113.5° |
| S | C14 | C15 | C16 | 21.2° | 0.1° |
| C14 | S | N5 | H13 | 64.8° | 150.0° |
| C14 | S | N5 | H14 | 55.2° | 30.0° |
| C14 | C15 | C17 | C16 | 174.0° | 179.8° |
| C15 | C14 | S | N5 | 107.1° | 107.9° |
| C15 | C14 | S | O1 | 15.1° | 5.6° |
| C14 | C15 | C16 | F2 | 88.7° | 177.2° |
| C14 | C15 | C16 | F1 | 151.8° | 62.7° |
| C14 | C15 | C16 | F | 35.8° | 57.3° |
| C14 | C15 | C17 | H16 | 175.9° | 179.7° |
| C17 | C15 | C16 | F2 | 97.5° | 2.6° |
| C17 | C15 | C16 | F1 | 21.9° | 117.5° |
| C17 | C15 | C16 | F | 137.9° | 122.5° |
| C15 | C17 | C18 | H17 | 179.9° | 180.0° |
| S | N5 | H13 | H14 | 120.0° | 179.9° |
| O1 | S | N5 | H13 | 52.1° | 96.5° |
| O1 | S | N5 | H14 | 172.1° | 83.6° |
| C15 | C16 | F2 | F1 | 123.1° | 120.1° |
| C15 | C16 | F2 | F | 125.8° | 119.9° |
| C15 | C16 | F1 | F | 120.8° | 120.0° |
| C16 | C15 | C17 | H16 | 10.1° | 0.1° |
| F2 | C16 | F1 | F | 115.1° | 120.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.3° |
| H3 | C4 | C5 | H4 | 58.2° | 177.7° |
| H3 | C4 | C5 | H5 | 177.9° | 57.7° |
| H3 | C4 | C8 | H10 | 179.8° | 57.6° |
| H3 | C4 | C8 | H11 | 60.7° | 177.8° |
| H4 | C5 | C6 | H6 | 56.1° | 59.3° |
| H4 | C5 | C6 | H7 | 63.6° | 179.2° |
| H5 | C5 | C6 | H6 | 175.8° | 60.8° |
| H5 | C5 | C6 | H7 | 56.0° | 59.1° |
| H6 | C6 | N | H19 | 57.7° | 54.1° |
| H7 | C6 | N | H19 | 62.1° | 65.8° |
| H8 | C7 | C8 | H10 | 59.0° | 59.1° |
| H8 | C7 | C8 | H11 | 60.5° | 179.3° |
| H8 | C7 | N | H19 | 61.0° | 65.8° |
| H9 | C7 | C8 | H10 | 179.3° | 60.9° |
| H9 | C7 | C8 | H11 | 59.7° | 59.3° |
| H9 | C7 | N | H19 | 59.3° | 54.1° |
| H12 | C9 | C10 | H18 | 0.7° | 0.1° |
| H16 | C17 | C18 | H17 | 0.1° | 0.0° |
