KSU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | C05 | sing | 1.54Å | 1.49Å | |
| O16 | C14 | doub | 1.21Å | 1.19Å | |
| C14 | N07 | sing | 1.34Å | 1.52Å | |
| C05 | C06 | sing | 1.51Å | 1.51Å | |
| N07 | C06 | sing | 1.34Å | 1.50Å | |
| N07 | C08 | sing | 1.40Å | 1.46Å | |
| C06 | O17 | doub | 1.21Å | 1.19Å | |
| C08 | C09 | doub | 1.39Å | 1.32Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.54Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.53Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C05 | 105.0° | 103.6° |
| C15 | C14 | O16 | 127.1° | 125.4° |
| C15 | C14 | N07 | 106.4° | 109.2° |
| C14 | C15 | H3 | 110.5° | 110.6° |
| C14 | C15 | H4 | 110.5° | 110.6° |
| C15 | C05 | C06 | 108.7° | 103.5° |
| C05 | C15 | H3 | 110.6° | 110.7° |
| C05 | C15 | H4 | 110.6° | 110.6° |
| C15 | C05 | H5 | 109.6° | 110.6° |
| C15 | C05 | H6 | 109.6° | 110.6° |
| O16 | C14 | N07 | 126.5° | 125.4° |
| C14 | N07 | C06 | 107.7° | 114.5° |
| C14 | N07 | C08 | 125.9° | 122.8° |
| C05 | C06 | N07 | 106.8° | 109.2° |
| C05 | C06 | O17 | 126.0° | 125.4° |
| C06 | C05 | H5 | 109.7° | 110.7° |
| C06 | C05 | H6 | 109.7° | 110.6° |
| C06 | N07 | C08 | 126.4° | 122.7° |
| N07 | C06 | O17 | 127.2° | 125.4° |
| N07 | C08 | C09 | 119.8° | 120.1° |
| N07 | C08 | C13 | 119.8° | 120.0° |
| C09 | C08 | C13 | 120.4° | 119.9° |
| C08 | C09 | C10 | 119.7° | 120.0° |
| C08 | C09 | H7 | 120.2° | 120.0° |
| C08 | C13 | C12 | 119.8° | 119.9° |
| C08 | C13 | H2 | 120.1° | 120.1° |
| C09 | C10 | C11 | 120.1° | 120.1° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H7 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.1° |
| C12 | C13 | H2 | 120.1° | 120.0° |
| C13 | C12 | H9 | 120.1° | 119.9° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| C12 | C11 | H8 | 119.9° | 119.9° |
| C11 | C12 | H9 | 120.1° | 120.0° |
| H3 | C15 | H4 | 109.5° | 110.7° |
| H5 | C05 | H6 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C05 | H3 | 119.3° | 118.5° |
| C14 | C15 | C05 | H4 | 119.3° | 118.5° |
| C15 | C14 | O16 | N07 | 179.5° | 180.0° |
| C14 | C15 | C05 | C06 | 22.8° | 0.0° |
| C15 | C14 | N07 | C06 | 13.3° | 0.1° |
| C15 | C14 | N07 | C08 | 166.5° | 180.0° |
| C14 | C15 | H3 | H4 | 122.0° | 122.9° |
| C14 | C15 | C05 | H5 | 142.6° | 118.5° |
| C14 | C15 | C05 | H6 | 97.1° | 118.5° |
| C05 | C15 | C14 | O16 | 158.4° | 180.0° |
| C05 | C15 | C14 | N07 | 22.0° | 0.0° |
| C15 | C05 | C06 | H5 | 119.8° | 118.5° |
| C15 | C05 | C06 | H6 | 119.9° | 118.4° |
| C15 | C05 | C06 | N07 | 14.8° | 0.1° |
| C15 | C05 | C06 | O17 | 165.8° | 180.0° |
| C05 | C15 | H3 | H4 | 122.1° | 123.0° |
| C15 | C05 | H5 | H6 | 120.3° | 122.9° |
| O16 | C14 | N07 | C06 | 167.1° | 180.0° |
| O16 | C14 | N07 | C08 | 13.1° | 0.1° |
| O16 | C14 | C15 | H3 | 82.3° | 61.4° |
| O16 | C14 | C15 | H4 | 39.1° | 61.5° |
| C14 | N07 | C06 | C05 | 0.5° | 0.1° |
| C14 | N07 | C06 | C08 | 179.8° | 179.9° |
| C14 | N07 | C06 | O17 | 179.9° | 180.0° |
| C14 | N07 | C08 | C09 | 93.3° | 112.8° |
| C14 | N07 | C08 | C13 | 86.6° | 67.7° |
| N07 | C14 | C15 | H3 | 97.3° | 118.6° |
| N07 | C14 | C15 | H4 | 141.3° | 118.5° |
| C05 | C06 | N07 | O17 | 179.4° | 179.9° |
| C05 | C06 | N07 | C08 | 179.6° | 180.0° |
| C06 | C05 | C15 | H3 | 96.5° | 118.5° |
| C06 | C05 | C15 | H4 | 142.1° | 118.5° |
| C06 | C05 | H5 | H6 | 120.4° | 123.0° |
| C06 | N07 | C08 | C09 | 86.5° | 67.3° |
| C06 | N07 | C08 | C13 | 93.6° | 112.2° |
| N07 | C06 | C05 | H5 | 134.6° | 118.5° |
| N07 | C06 | C05 | H6 | 105.1° | 118.5° |
| C08 | N07 | C06 | O17 | 0.3° | 0.1° |
| N07 | C08 | C09 | C13 | 179.9° | 179.6° |
| N07 | C08 | C09 | C10 | 179.9° | 179.9° |
| N07 | C08 | C13 | C12 | 180.0° | 179.7° |
| N07 | C08 | C13 | H2 | 0.1° | 0.2° |
| N07 | C08 | C09 | H7 | 0.0° | 0.0° |
| O17 | C06 | C05 | H5 | 46.0° | 61.4° |
| O17 | C06 | C05 | H6 | 74.3° | 61.6° |
| C08 | C09 | C10 | H7 | 180.0° | 180.0° |
| C09 | C08 | C13 | C12 | 0.1° | 0.7° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C09 | C08 | C13 | H2 | 179.9° | 179.8° |
| C13 | C08 | C09 | C10 | 0.0° | 0.5° |
| C08 | C13 | C12 | H2 | 180.0° | 179.5° |
| C08 | C13 | C12 | C11 | 0.1° | 0.5° |
| C13 | C08 | C09 | H7 | 180.0° | 179.5° |
| C08 | C13 | C12 | H9 | 179.9° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C09 | C10 | C11 | H8 | 179.9° | 179.8° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.5° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C09 | H7 | 179.9° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.5° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C12 | C13 | H2 | 179.9° | 180.0° |
| H1 | C10 | C09 | H7 | 0.1° | 0.2° |
| H1 | C10 | C11 | H8 | 0.1° | 0.0° |
| H2 | C13 | C12 | H9 | 0.1° | 0.5° |
| H3 | C15 | C05 | H5 | 23.4° | 123.0° |
| H3 | C15 | C05 | H6 | 143.6° | 0.0° |
| H4 | C15 | C05 | H5 | 98.1° | 0.1° |
| H4 | C15 | C05 | H6 | 22.2° | 123.1° |
| H8 | C11 | C12 | H9 | 0.0° | 0.5° |
