O9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| C24 | C23 | doub | 1.37Å | 1.36Å | Aromatic |
| S1 | C22 | sing | 1.76Å | 1.73Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C23 | C25 | sing | 1.46Å | 1.48Å | |
| C23 | N4 | sing | 1.34Å | 1.39Å | Aromatic |
| C25 | O5 | doub | 1.21Å | 1.23Å | |
| C22 | N4 | doub | 1.29Å | 1.30Å | Aromatic |
| C22 | C3 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | O2 | sing | 1.34Å | 1.35Å | |
| C3 | O2 | sing | 1.45Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | 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 | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C24 | C23 | 109.5° | 109.0° |
| C24 | S1 | C22 | 89.5° | 90.7° |
| S1 | C24 | H13 | 125.3° | 125.6° |
| C24 | C23 | C25 | 122.8° | 122.8° |
| C24 | C23 | N4 | 116.5° | 114.5° |
| C23 | C24 | H13 | 125.3° | 125.5° |
| S1 | C22 | N4 | 115.3° | 109.8° |
| S1 | C22 | C3 | 119.8° | 125.1° |
| O1 | C1 | C2 | 124.7° | 120.0° |
| O1 | C1 | O2 | 123.9° | 120.0° |
| C25 | C23 | N4 | 120.8° | 122.7° |
| C23 | C25 | O5 | 122.2° | 120.0° |
| C23 | C25 | H21 | 118.9° | 120.1° |
| C23 | N4 | C22 | 109.0° | 116.0° |
| O5 | C25 | H21 | 118.9° | 119.9° |
| N4 | C22 | C3 | 124.8° | 125.1° |
| C22 | C3 | O2 | 109.7° | 109.5° |
| C22 | C3 | C4 | 111.7° | 109.5° |
| C22 | C3 | H17 | 109.2° | 109.5° |
| C2 | C1 | O2 | 111.4° | 120.0° |
| C1 | C2 | H14 | 109.5° | 109.4° |
| C1 | C2 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 109.5° | 109.5° |
| C1 | O2 | C3 | 118.1° | 117.0° |
| O2 | C3 | C4 | 107.7° | 109.4° |
| O2 | C3 | H17 | 109.7° | 109.4° |
| C3 | C4 | C5 | 110.8° | 109.5° |
| C3 | C4 | H3 | 109.2° | 109.5° |
| C3 | C4 | H4 | 109.1° | 109.4° |
| C4 | C3 | H17 | 108.8° | 109.4° |
| C9 | N1 | C5 | 117.3° | 111.0° |
| C9 | N1 | H1 | 107.5° | 111.0° |
| N1 | C9 | H18 | 109.5° | 109.5° |
| N1 | C9 | H19 | 109.5° | 109.5° |
| N1 | C9 | H20 | 109.5° | 109.5° |
| N1 | C5 | C4 | 110.7° | 109.5° |
| N1 | C5 | C6 | 114.8° | 109.4° |
| C5 | N1 | H1 | 107.5° | 111.0° |
| N1 | C5 | H5 | 105.1° | 109.5° |
| C4 | C5 | C6 | 115.6° | 109.5° |
| C5 | C4 | H3 | 109.1° | 109.4° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C4 | C5 | H5 | 104.6° | 109.5° |
| C5 | C6 | C7 | 112.4° | 109.5° |
| C5 | C6 | C8 | 113.3° | 109.5° |
| C6 | C5 | H5 | 104.6° | 109.5° |
| C5 | C6 | H6 | 107.1° | 109.5° |
| C7 | C6 | C8 | 109.2° | 109.4° |
| C7 | C6 | H6 | 107.3° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.4° | 109.4° |
| C8 | C6 | H6 | 107.3° | 109.4° |
| C6 | C8 | H10 | 109.5° | 109.5° |
| C6 | C8 | H11 | 109.5° | 109.5° |
| C6 | C8 | H12 | 109.4° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H14 | C2 | H15 | 109.4° | 109.5° |
| H14 | C2 | H16 | 109.4° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.4° |
| H18 | C9 | H20 | 109.4° | 109.4° |
| H19 | C9 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C24 | C23 | H13 | 180.0° | 179.7° |
| S1 | C24 | C23 | C25 | 178.0° | 179.9° |
| S1 | C24 | C23 | N4 | 2.2° | 0.3° |
| C24 | S1 | C22 | N4 | 4.3° | 0.3° |
| C24 | S1 | C22 | C3 | 174.3° | 179.9° |
| C23 | C24 | S1 | C22 | 3.5° | 0.3° |
| C24 | C23 | C25 | N4 | 179.7° | 179.8° |
| C24 | C23 | C25 | O5 | 176.7° | 0.1° |
| C24 | C23 | N4 | C22 | 0.9° | 0.0° |
| C24 | C23 | C25 | H21 | 3.4° | 180.0° |
| S1 | C22 | N4 | C23 | 3.7° | 0.2° |
| S1 | C22 | N4 | C3 | 178.6° | 179.8° |
| S1 | C22 | C3 | O2 | 132.9° | 44.7° |
| S1 | C22 | C3 | C4 | 107.7° | 75.3° |
| C22 | S1 | C24 | H13 | 176.5° | 180.0° |
| S1 | C22 | C3 | H17 | 12.7° | 164.7° |
| O1 | C1 | C2 | O2 | 179.5° | 180.0° |
| O1 | C1 | O2 | C3 | 7.4° | 0.0° |
| O1 | C1 | C2 | H14 | 0.0° | 90.0° |
| O1 | C1 | C2 | H15 | 120.0° | 150.0° |
| O1 | C1 | C2 | H16 | 120.0° | 30.0° |
| C23 | C25 | O5 | H21 | 180.0° | 179.9° |
| C25 | C23 | N4 | C22 | 178.8° | 179.8° |
| C25 | C23 | C24 | H13 | 2.0° | 0.2° |
| N4 | C23 | C25 | O5 | 3.6° | 179.7° |
| C23 | N4 | C22 | C3 | 174.8° | 180.0° |
| N4 | C23 | C24 | H13 | 177.8° | 180.0° |
| N4 | C23 | C25 | H21 | 176.3° | 0.2° |
| N4 | C22 | C3 | O2 | 45.6° | 135.0° |
| N4 | C22 | C3 | C4 | 73.8° | 105.0° |
| N4 | C22 | C3 | H17 | 165.8° | 15.0° |
| C22 | C3 | O2 | C1 | 75.4° | 141.0° |
| C22 | C3 | O2 | C4 | 121.8° | 120.0° |
| C22 | C3 | O2 | H17 | 120.0° | 120.0° |
| C22 | C3 | C4 | H17 | 120.6° | 120.0° |
| C22 | C3 | C4 | C5 | 177.2° | 176.9° |
| C22 | C3 | C4 | H3 | 62.6° | 63.1° |
| C22 | C3 | C4 | H4 | 57.0° | 56.9° |
| C2 | C1 | O2 | C3 | 172.0° | 180.0° |
| C1 | C2 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | H14 | H16 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 120.0° | 120.1° |
| C1 | O2 | C3 | C4 | 162.8° | 98.9° |
| O2 | C1 | C2 | H14 | 179.5° | 90.0° |
| O2 | C1 | C2 | H15 | 59.5° | 30.0° |
| O2 | C1 | C2 | H16 | 60.5° | 150.0° |
| C1 | O2 | C3 | H17 | 44.6° | 21.0° |
| O2 | C3 | C4 | H17 | 118.8° | 119.9° |
| O2 | C3 | C4 | C5 | 56.6° | 63.0° |
| O2 | C3 | C4 | H3 | 176.8° | 56.9° |
| O2 | C3 | C4 | H4 | 63.6° | 177.0° |
| C3 | C4 | C5 | N1 | 66.3° | 66.7° |
| C3 | C4 | C5 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | C6 | 160.9° | 173.3° |
| C3 | C4 | H3 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | H5 | 46.4° | 53.3° |
| C9 | N1 | C5 | H1 | 121.1° | 123.9° |
| C9 | N1 | C5 | C4 | 57.1° | 59.0° |
| C9 | N1 | C5 | C6 | 76.0° | 61.0° |
| C9 | N1 | C5 | H5 | 169.6° | 178.9° |
| N1 | C9 | H18 | H19 | 120.0° | 120.0° |
| N1 | C9 | H18 | H20 | 120.0° | 120.0° |
| N1 | C9 | H19 | H20 | 120.0° | 120.1° |
| N1 | C5 | C4 | C6 | 132.7° | 120.0° |
| N1 | C5 | C4 | H5 | 112.8° | 120.0° |
| N1 | C5 | C6 | H5 | 114.7° | 120.0° |
| N1 | C5 | C6 | C7 | 64.4° | 174.9° |
| N1 | C5 | C6 | C8 | 171.3° | 55.0° |
| N1 | C5 | C4 | H3 | 53.9° | 173.3° |
| N1 | C5 | C4 | H4 | 173.5° | 53.3° |
| N1 | C5 | C6 | H6 | 53.2° | 65.0° |
| C5 | N1 | C9 | H18 | 180.0° | 57.0° |
| C5 | N1 | C9 | H19 | 60.0° | 62.9° |
| C5 | N1 | C9 | H20 | 60.0° | 177.0° |
| C4 | C5 | C6 | H5 | 114.5° | 120.0° |
| C4 | C5 | C6 | C7 | 164.9° | 65.1° |
| C4 | C5 | C6 | C8 | 40.5° | 174.9° |
| C4 | C5 | N1 | H1 | 64.0° | 64.9° |
| C5 | C4 | H3 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | H6 | 77.6° | 54.9° |
| C5 | C4 | C3 | H17 | 62.2° | 56.9° |
| C5 | C6 | C7 | C8 | 126.6° | 120.0° |
| C5 | C6 | C7 | H6 | 117.4° | 120.1° |
| C5 | C6 | C8 | H6 | 118.0° | 120.1° |
| C6 | C5 | N1 | H1 | 162.9° | 175.1° |
| C6 | C5 | C4 | H3 | 78.8° | 53.4° |
| C6 | C5 | C4 | H4 | 40.7° | 66.7° |
| C5 | C6 | C7 | H7 | 180.0° | 60.0° |
| C5 | C6 | C7 | H8 | 60.0° | 180.0° |
| C5 | C6 | C7 | H9 | 60.0° | 60.0° |
| C5 | C6 | C8 | H10 | 180.0° | 65.1° |
| C5 | C6 | C8 | H11 | 60.0° | 174.9° |
| C5 | C6 | C8 | H12 | 60.0° | 54.9° |
| C7 | C6 | C8 | H6 | 116.0° | 119.9° |
| C7 | C6 | C5 | H5 | 50.4° | 54.9° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H9 | 120.0° | 120.0° |
| C6 | C7 | H8 | H9 | 120.0° | 119.9° |
| C7 | C6 | C8 | H10 | 53.9° | 174.9° |
| C7 | C6 | C8 | H11 | 174.0° | 54.9° |
| C7 | C6 | C8 | H12 | 66.1° | 65.1° |
| C8 | C6 | C5 | H5 | 74.0° | 65.0° |
| C8 | C6 | C7 | H7 | 53.4° | 60.0° |
| C8 | C6 | C7 | H8 | 66.6° | 60.0° |
| C8 | C6 | C7 | H9 | 173.4° | 180.0° |
| C6 | C8 | H10 | H11 | 120.0° | 120.1° |
| C6 | C8 | H10 | H12 | 120.0° | 120.0° |
| C6 | C8 | H11 | H12 | 120.0° | 120.0° |
| H1 | N1 | C5 | H5 | 48.5° | 55.0° |
| H1 | N1 | C9 | H18 | 58.9° | 66.9° |
| H1 | N1 | C9 | H19 | 61.1° | 173.2° |
| H1 | N1 | C9 | H20 | 178.9° | 53.1° |
| H3 | C4 | C5 | H5 | 166.7° | 66.7° |
| H3 | C4 | C3 | H17 | 58.0° | 176.9° |
| H4 | C4 | C5 | H5 | 73.8° | 173.3° |
| H4 | C4 | C3 | H17 | 177.6° | 63.1° |
| H5 | C5 | C6 | H6 | 167.9° | 175.0° |
| H6 | C6 | C7 | H7 | 62.5° | 179.9° |
| H6 | C6 | C7 | H8 | 177.4° | 59.9° |
| H6 | C6 | C7 | H9 | 57.5° | 60.0° |
| H6 | C6 | C8 | H10 | 62.1° | 55.0° |
| H6 | C6 | C8 | H11 | 58.0° | 65.1° |
| H6 | C6 | C8 | H12 | 177.9° | 174.9° |
| H7 | C7 | H8 | H9 | 120.0° | 120.0° |
| H10 | C8 | H11 | H12 | 120.0° | 119.9° |
| H14 | C2 | H15 | H16 | 119.9° | 120.0° |
| H18 | C9 | H19 | H20 | 120.0° | 119.9° |
