KUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | S02 | doub | 1.42Å | 1.46Å | |
| O03 | S02 | doub | 1.42Å | 1.46Å | |
| S02 | C04 | sing | 1.76Å | 1.81Å | |
| S02 | C01 | sing | 1.81Å | 1.82Å | |
| C23 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| O19 | C18 | doub | 1.21Å | 1.18Å | |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.35Å | |
| C06 | N07 | sing | 1.40Å | 1.47Å | |
| C18 | N07 | sing | 1.34Å | 1.42Å | |
| C18 | C10 | sing | 1.51Å | 1.54Å | |
| N07 | C08 | sing | 1.34Å | 1.51Å | |
| C10 | C09 | sing | 1.54Å | 1.47Å | |
| C08 | C09 | sing | 1.51Å | 1.46Å | |
| C08 | O17 | doub | 1.21Å | 1.16Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | S02 | O03 | 102.0° | 121.0° |
| O24 | S02 | C04 | 113.1° | 104.3° |
| O24 | S02 | C01 | 111.0° | 110.6° |
| O03 | S02 | C04 | 110.4° | 104.3° |
| O03 | S02 | C01 | 111.5° | 110.5° |
| C04 | S02 | C01 | 108.8° | 104.5° |
| S02 | C04 | C23 | 119.2° | 119.9° |
| S02 | C04 | C05 | 119.6° | 119.9° |
| S02 | C01 | H4 | 109.5° | 109.5° |
| S02 | C01 | H5 | 109.4° | 109.4° |
| S02 | C01 | H6 | 109.4° | 109.5° |
| C04 | C23 | C22 | 118.5° | 120.2° |
| C23 | C04 | C05 | 121.2° | 120.1° |
| C04 | C23 | H10 | 120.7° | 119.9° |
| C23 | C22 | C20 | 120.2° | 120.0° |
| C23 | C22 | H3 | 119.9° | 120.0° |
| C22 | C23 | H10 | 120.7° | 119.9° |
| C04 | C05 | C06 | 120.8° | 119.9° |
| C04 | C05 | H7 | 119.6° | 120.0° |
| C22 | C20 | C06 | 122.0° | 119.9° |
| C22 | C20 | F21 | 118.0° | 120.0° |
| C20 | C22 | H3 | 119.9° | 120.0° |
| O19 | C18 | N07 | 127.3° | 125.4° |
| O19 | C18 | C10 | 128.9° | 125.4° |
| C05 | C06 | C20 | 117.3° | 119.9° |
| C05 | C06 | N07 | 119.4° | 120.0° |
| C06 | C05 | H7 | 119.6° | 120.1° |
| C06 | C20 | F21 | 120.0° | 120.1° |
| C20 | C06 | N07 | 123.3° | 120.1° |
| C06 | N07 | C18 | 125.4° | 122.8° |
| C06 | N07 | C08 | 132.7° | 122.8° |
| N07 | C18 | C10 | 103.8° | 109.2° |
| C18 | N07 | C08 | 101.9° | 114.4° |
| C18 | C10 | C09 | 97.5° | 103.6° |
| C18 | C10 | H1 | 112.4° | 110.6° |
| C18 | C10 | H2 | 112.4° | 110.8° |
| N07 | C08 | C09 | 108.5° | 109.2° |
| N07 | C08 | O17 | 129.5° | 125.4° |
| C10 | C09 | C08 | 99.7° | 103.5° |
| C09 | C10 | H1 | 112.4° | 110.6° |
| C09 | C10 | H2 | 112.4° | 110.6° |
| C10 | C09 | H8 | 111.8° | 110.6° |
| C10 | C09 | H9 | 111.9° | 110.6° |
| C09 | C08 | O17 | 122.0° | 125.4° |
| C08 | C09 | H8 | 111.9° | 110.6° |
| C08 | C09 | H9 | 111.9° | 110.6° |
| H1 | C10 | H2 | 109.5° | 110.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | S02 | O03 | C04 | 120.4° | 116.7° |
| O24 | S02 | O03 | C01 | 118.5° | 131.5° |
| O24 | S02 | C04 | C01 | 123.8° | 116.1° |
| O24 | S02 | C04 | C23 | 43.3° | 26.6° |
| O24 | S02 | C04 | C05 | 136.8° | 153.9° |
| O24 | S02 | C01 | H4 | 180.0° | 171.6° |
| O24 | S02 | C01 | H5 | 60.0° | 51.7° |
| O24 | S02 | C01 | H6 | 60.0° | 68.3° |
| O03 | S02 | C04 | C01 | 122.7° | 116.1° |
| O03 | S02 | C04 | C23 | 156.8° | 154.4° |
| O03 | S02 | C04 | C05 | 23.3° | 26.1° |
| O03 | S02 | C01 | H4 | 67.1° | 51.7° |
| O03 | S02 | C01 | H5 | 52.9° | 171.6° |
| O03 | S02 | C01 | H6 | 173.0° | 68.4° |
| S02 | C04 | C23 | C05 | 179.9° | 179.4° |
| S02 | C04 | C23 | C22 | 179.9° | 179.8° |
| S02 | C04 | C05 | C06 | 179.5° | 180.0° |
| C04 | S02 | C01 | H4 | 55.0° | 59.9° |
| C04 | S02 | C01 | H5 | 175.0° | 60.0° |
| C04 | S02 | C01 | H6 | 65.0° | 180.0° |
| S02 | C04 | C05 | H7 | 0.5° | 0.5° |
| S02 | C04 | C23 | H10 | 0.1° | 0.5° |
| C01 | S02 | C04 | C23 | 80.5° | 89.5° |
| C01 | S02 | C04 | C05 | 99.4° | 89.9° |
| S02 | C01 | H4 | H5 | 120.0° | 119.9° |
| S02 | C01 | H4 | H6 | 120.0° | 120.0° |
| S02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C04 | C23 | C22 | H10 | 180.0° | 179.7° |
| C04 | C23 | C22 | C20 | 0.2° | 0.0° |
| C23 | C04 | C05 | C06 | 0.4° | 0.6° |
| C04 | C23 | C22 | H3 | 179.8° | 180.0° |
| C23 | C04 | C05 | H7 | 179.6° | 180.0° |
| C22 | C23 | C04 | C05 | 0.3° | 0.3° |
| C23 | C22 | C20 | H3 | 180.0° | 180.0° |
| C23 | C22 | C20 | C06 | 0.5° | 0.0° |
| C23 | C22 | C20 | F21 | 179.9° | 179.7° |
| C04 | C05 | C06 | H7 | 180.0° | 179.4° |
| C04 | C05 | C06 | C20 | 1.0° | 0.6° |
| C04 | C05 | C06 | N07 | 179.2° | 179.5° |
| C05 | C04 | C23 | H10 | 179.8° | 180.0° |
| C22 | C20 | C06 | C05 | 1.1° | 0.3° |
| C22 | C20 | C06 | F21 | 179.5° | 179.7° |
| C22 | C20 | C06 | N07 | 179.2° | 179.8° |
| C20 | C22 | C23 | H10 | 179.9° | 179.7° |
| O19 | C18 | N07 | C06 | 31.0° | 0.0° |
| O19 | C18 | N07 | C10 | 179.2° | 180.0° |
| O19 | C18 | N07 | C08 | 148.4° | 179.9° |
| O19 | C18 | C10 | C09 | 127.7° | 180.0° |
| O19 | C18 | C10 | H1 | 114.3° | 61.5° |
| O19 | C18 | C10 | H2 | 9.7° | 61.4° |
| C05 | C06 | C20 | N07 | 178.1° | 180.0° |
| C05 | C06 | C20 | F21 | 179.3° | 180.0° |
| C05 | C06 | N07 | C18 | 79.3° | 90.0° |
| C05 | C06 | N07 | C08 | 99.8° | 90.0° |
| C20 | C06 | N07 | C18 | 98.8° | 90.0° |
| C20 | C06 | N07 | C08 | 82.1° | 89.9° |
| C06 | C20 | C22 | H3 | 179.5° | 180.0° |
| C20 | C06 | C05 | H7 | 178.9° | 180.0° |
| F21 | C20 | C06 | N07 | 1.2° | 0.0° |
| F21 | C20 | C22 | H3 | 0.1° | 0.3° |
| C06 | N07 | C18 | C08 | 179.3° | 179.9° |
| C06 | N07 | C18 | C10 | 149.9° | 180.0° |
| C06 | N07 | C08 | C09 | 178.8° | 180.0° |
| C06 | N07 | C08 | O17 | 2.1° | 0.1° |
| N07 | C06 | C05 | H7 | 0.8° | 0.0° |
| N07 | C18 | C10 | C09 | 51.4° | 0.0° |
| C18 | N07 | C08 | C09 | 0.4° | 0.1° |
| C18 | N07 | C08 | O17 | 178.7° | 180.0° |
| N07 | C18 | C10 | H1 | 66.6° | 118.5° |
| N07 | C18 | C10 | H2 | 169.4° | 118.6° |
| C10 | C18 | N07 | C08 | 30.8° | 0.0° |
| C18 | C10 | C09 | H1 | 118.0° | 118.5° |
| C18 | C10 | C09 | H2 | 118.0° | 118.7° |
| C18 | C10 | C09 | C08 | 48.6° | 0.0° |
| C18 | C10 | H1 | H2 | 125.6° | 123.0° |
| C18 | C10 | C09 | H8 | 167.0° | 118.5° |
| C18 | C10 | C09 | H9 | 69.8° | 118.5° |
| N07 | C08 | C09 | C10 | 32.4° | 0.0° |
| N07 | C08 | C09 | O17 | 179.2° | 179.9° |
| N07 | C08 | C09 | H8 | 150.8° | 118.5° |
| N07 | C08 | C09 | H9 | 86.0° | 118.5° |
| C10 | C09 | C08 | H8 | 118.4° | 118.5° |
| C10 | C09 | C08 | H9 | 118.4° | 118.5° |
| C10 | C09 | C08 | O17 | 146.7° | 179.9° |
| C09 | C10 | H1 | H2 | 125.6° | 122.9° |
| C10 | C09 | H8 | H9 | 124.6° | 122.9° |
| C08 | C09 | C10 | H1 | 69.4° | 118.5° |
| C08 | C09 | C10 | H2 | 166.6° | 118.7° |
| C08 | C09 | H8 | H9 | 124.6° | 122.9° |
| O17 | C08 | C09 | H8 | 28.4° | 61.4° |
| O17 | C08 | C09 | H9 | 94.9° | 61.6° |
| H1 | C10 | C09 | H8 | 49.0° | 123.0° |
| H1 | C10 | C09 | H9 | 172.2° | 0.0° |
| H2 | C10 | C09 | H8 | 75.0° | 0.2° |
| H2 | C10 | C09 | H9 | 48.2° | 122.8° |
| H3 | C22 | C23 | H10 | 0.1° | 0.3° |
| H4 | C01 | H5 | H6 | 120.0° | 120.1° |
