KSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.40Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C08 | N07 | sing | 1.46Å | 1.46Å | |
| N07 | C06 | sing | 1.39Å | 1.46Å | |
| O22 | C04 | doub | 1.22Å | 1.19Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.54Å | |
| C04 | N03 | sing | 1.34Å | 1.44Å | |
| C05 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C21 | C02 | sing | 1.48Å | 1.53Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| N07 | H15 | sing | 0.97Å | 1.00Å | |
| O14 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C16 | C15 | C13 | 119.5° | 120.0° |
| C15 | C16 | H5 | 120.2° | 120.0° |
| C16 | C15 | H6 | 120.2° | 120.0° |
| C16 | C17 | C11 | 120.7° | 120.1° |
| C16 | C17 | H4 | 119.6° | 120.0° |
| C17 | C16 | H5 | 120.2° | 119.9° |
| C15 | C13 | O14 | 122.0° | 120.1° |
| C15 | C13 | C12 | 120.5° | 119.9° |
| C13 | C15 | H6 | 120.2° | 120.0° |
| C17 | C11 | C12 | 119.4° | 120.1° |
| C17 | C11 | C10 | 122.7° | 120.0° |
| C11 | C17 | H4 | 119.6° | 119.9° |
| O14 | C13 | C12 | 117.6° | 120.0° |
| C13 | O14 | H16 | 109.5° | 114.0° |
| C13 | C12 | C11 | 120.4° | 119.9° |
| C13 | C12 | H13 | 119.8° | 120.0° |
| C12 | C11 | C10 | 117.9° | 120.0° |
| C11 | C12 | H13 | 119.8° | 120.0° |
| C11 | C10 | C09 | 116.7° | 109.5° |
| C11 | C10 | H7 | 107.6° | 109.5° |
| C11 | C10 | H8 | 107.6° | 109.5° |
| C10 | C09 | C08 | 113.4° | 109.5° |
| C09 | C10 | H7 | 107.7° | 109.5° |
| C09 | C10 | H8 | 107.7° | 109.4° |
| C10 | C09 | H11 | 108.5° | 109.5° |
| C10 | C09 | H12 | 108.5° | 109.5° |
| C09 | C08 | N07 | 109.1° | 109.5° |
| C09 | C08 | H9 | 109.6° | 109.4° |
| C09 | C08 | H10 | 109.6° | 109.5° |
| C08 | C09 | H11 | 108.5° | 109.5° |
| C08 | C09 | H12 | 108.5° | 109.5° |
| C08 | N07 | C06 | 126.3° | 120.0° |
| N07 | C08 | H9 | 109.6° | 109.5° |
| N07 | C08 | H10 | 109.6° | 109.4° |
| C08 | N07 | H15 | 105.1° | 120.0° |
| N07 | C06 | C05 | 114.8° | 120.3° |
| N07 | C06 | C18 | 126.5° | 120.2° |
| C06 | N07 | H15 | 105.1° | 120.0° |
| O22 | C04 | C05 | 128.6° | 125.7° |
| O22 | C04 | N03 | 123.7° | 125.7° |
| C05 | C06 | C18 | 118.8° | 119.5° |
| C06 | C05 | C04 | 130.2° | 134.3° |
| C06 | C05 | C21 | 121.2° | 119.7° |
| C06 | C18 | C19 | 120.2° | 120.3° |
| C06 | C18 | H3 | 119.9° | 119.8° |
| C05 | C04 | N03 | 107.7° | 108.7° |
| C04 | C05 | C21 | 108.5° | 105.9° |
| C04 | N03 | C02 | 107.8° | 111.1° |
| C04 | N03 | H14 | 126.1° | 124.4° |
| C05 | C21 | C02 | 106.9° | 105.8° |
| C05 | C21 | C20 | 120.4° | 119.9° |
| C18 | C19 | C20 | 120.8° | 120.7° |
| C18 | C19 | H2 | 119.6° | 119.7° |
| C19 | C18 | H3 | 119.9° | 119.8° |
| N03 | C02 | C21 | 109.0° | 108.5° |
| N03 | C02 | O01 | 125.1° | 125.8° |
| C02 | N03 | H14 | 126.1° | 124.5° |
| C02 | C21 | C20 | 132.8° | 134.3° |
| C21 | C02 | O01 | 125.9° | 125.8° |
| C21 | C20 | C19 | 118.6° | 119.9° |
| C21 | C20 | H1 | 120.7° | 120.0° |
| C19 | C20 | H1 | 120.7° | 120.1° |
| C20 | C19 | H2 | 119.6° | 119.7° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C16 | C15 | C13 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C11 | 0.7° | 0.0° |
| C16 | C15 | C13 | O14 | 180.0° | 180.0° |
| C16 | C15 | C13 | C12 | 0.1° | 0.1° |
| C15 | C16 | C17 | H4 | 179.3° | 179.8° |
| C17 | C16 | C15 | C13 | 0.1° | 0.0° |
| C16 | C17 | C11 | H4 | 180.0° | 179.8° |
| C16 | C17 | C11 | C12 | 1.1° | 0.0° |
| C16 | C17 | C11 | C10 | 179.4° | 179.7° |
| C17 | C16 | C15 | H6 | 179.9° | 180.0° |
| C15 | C13 | O14 | C12 | 179.9° | 179.9° |
| C15 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C15 | C16 | H5 | 179.9° | 180.0° |
| C15 | C13 | C12 | H13 | 179.8° | 180.0° |
| C15 | C13 | O14 | H16 | 180.0° | 90.0° |
| C17 | C11 | C12 | C13 | 0.8° | 0.0° |
| C17 | C11 | C12 | C10 | 178.4° | 179.7° |
| C17 | C11 | C10 | C09 | 81.3° | 90.0° |
| C11 | C17 | C16 | H5 | 179.3° | 179.9° |
| C17 | C11 | C10 | H7 | 157.6° | 30.0° |
| C17 | C11 | C10 | H8 | 39.8° | 150.0° |
| C17 | C11 | C12 | H13 | 179.2° | 180.0° |
| O14 | C13 | C12 | C11 | 179.6° | 180.0° |
| O14 | C13 | C15 | H6 | 0.0° | 0.0° |
| O14 | C13 | C12 | H13 | 0.4° | 0.0° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.2° | 179.7° |
| C12 | C13 | C15 | H6 | 179.9° | 180.0° |
| C12 | C13 | O14 | H16 | 0.1° | 90.0° |
| C12 | C11 | C10 | C09 | 100.4° | 90.2° |
| C12 | C11 | C17 | H4 | 178.9° | 179.8° |
| C12 | C11 | C10 | H7 | 20.7° | 149.8° |
| C12 | C11 | C10 | H8 | 138.6° | 29.7° |
| C11 | C10 | C09 | H7 | 121.0° | 120.0° |
| C11 | C10 | C09 | H8 | 121.0° | 120.0° |
| C11 | C10 | C09 | C08 | 168.7° | 180.0° |
| C10 | C11 | C17 | H4 | 0.6° | 0.0° |
| C11 | C10 | H7 | H8 | 116.7° | 120.1° |
| C11 | C10 | C09 | H11 | 70.7° | 60.0° |
| C11 | C10 | C09 | H12 | 48.2° | 60.0° |
| C10 | C11 | C12 | H13 | 0.8° | 0.3° |
| C10 | C09 | C08 | H11 | 120.6° | 120.0° |
| C10 | C09 | C08 | H12 | 120.6° | 120.1° |
| C10 | C09 | C08 | N07 | 81.3° | 180.0° |
| C09 | C10 | H7 | H8 | 116.7° | 120.0° |
| C10 | C09 | C08 | H9 | 38.6° | 60.0° |
| C10 | C09 | C08 | H10 | 158.8° | 60.0° |
| C10 | C09 | H11 | H12 | 118.2° | 120.0° |
| C09 | C08 | N07 | H9 | 120.0° | 119.9° |
| C09 | C08 | N07 | H10 | 119.9° | 120.0° |
| C09 | C08 | N07 | C06 | 176.7° | 180.0° |
| C08 | C09 | C10 | H7 | 47.7° | 60.0° |
| C08 | C09 | C10 | H8 | 70.2° | 60.0° |
| C09 | C08 | H9 | H10 | 120.2° | 120.0° |
| C08 | C09 | H11 | H12 | 118.2° | 120.0° |
| C09 | C08 | N07 | H15 | 61.1° | 0.0° |
| C08 | N07 | C06 | H15 | 122.3° | 180.0° |
| C08 | N07 | C06 | C05 | 171.0° | 180.0° |
| C08 | N07 | C06 | C18 | 9.1° | 0.1° |
| N07 | C08 | H9 | H10 | 120.2° | 120.0° |
| N07 | C08 | C09 | H11 | 158.1° | 60.0° |
| N07 | C08 | C09 | H12 | 39.3° | 60.0° |
| N07 | C06 | C05 | C18 | 179.8° | 179.9° |
| N07 | C06 | C05 | C04 | 0.0° | 0.0° |
| N07 | C06 | C05 | C21 | 179.6° | 179.5° |
| N07 | C06 | C18 | C19 | 180.0° | 179.8° |
| N07 | C06 | C18 | H3 | 0.0° | 0.2° |
| C06 | N07 | C08 | H9 | 56.7° | 60.0° |
| C06 | N07 | C08 | H10 | 63.4° | 60.0° |
| O22 | C04 | C05 | C06 | 1.6° | 0.4° |
| O22 | C04 | C05 | N03 | 179.1° | 179.7° |
| O22 | C04 | C05 | C21 | 178.7° | 180.0° |
| O22 | C04 | N03 | C02 | 178.0° | 179.8° |
| O22 | C04 | N03 | H14 | 2.0° | 0.3° |
| C06 | C05 | C04 | C21 | 179.7° | 179.6° |
| C06 | C05 | C04 | N03 | 179.3° | 179.3° |
| C05 | C06 | C18 | C19 | 0.1° | 0.2° |
| C06 | C05 | C21 | C02 | 179.8° | 179.7° |
| C06 | C05 | C21 | C20 | 0.8° | 0.6° |
| C05 | C06 | C18 | H3 | 179.8° | 179.7° |
| C05 | C06 | N07 | H15 | 66.7° | 0.0° |
| C18 | C06 | C05 | C04 | 179.9° | 179.9° |
| C18 | C06 | C05 | C21 | 0.2° | 0.6° |
| C06 | C18 | C19 | H3 | 180.0° | 179.9° |
| C06 | C18 | C19 | C20 | 0.0° | 0.1° |
| C06 | C18 | C19 | H2 | 180.0° | 179.9° |
| C18 | C06 | N07 | H15 | 113.1° | 179.9° |
| C05 | C04 | N03 | C02 | 1.1° | 0.5° |
| C04 | C05 | C21 | C02 | 0.4° | 0.0° |
| C04 | C05 | C21 | C20 | 179.5° | 179.7° |
| C05 | C04 | N03 | H14 | 178.9° | 179.9° |
| N03 | C04 | C05 | C21 | 0.4° | 0.3° |
| C04 | N03 | C02 | H14 | 180.0° | 179.5° |
| C04 | N03 | C02 | C21 | 1.4° | 0.5° |
| C04 | N03 | C02 | O01 | 178.6° | 179.5° |
| C05 | C21 | C02 | N03 | 1.2° | 0.3° |
| C05 | C21 | C02 | C20 | 178.9° | 179.7° |
| C05 | C21 | C20 | C19 | 1.0° | 0.3° |
| C05 | C21 | C02 | O01 | 178.8° | 179.7° |
| C05 | C21 | C20 | H1 | 179.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| C18 | C19 | C20 | H2 | 180.0° | 179.9° |
| C18 | C19 | C20 | H1 | 179.4° | 179.9° |
| N03 | C02 | C21 | O01 | 180.0° | 180.0° |
| N03 | C02 | C21 | C20 | 179.9° | 180.0° |
| C02 | C21 | C20 | C19 | 179.7° | 179.9° |
| C02 | C21 | C20 | H1 | 0.3° | 0.1° |
| C21 | C02 | N03 | H14 | 178.6° | 179.9° |
| C21 | C20 | C19 | H1 | 180.0° | 180.0° |
| C20 | C21 | C02 | O01 | 0.1° | 0.1° |
| C21 | C20 | C19 | H2 | 179.4° | 179.9° |
| C20 | C19 | C18 | H3 | 180.0° | 180.0° |
| O01 | C02 | N03 | H14 | 1.4° | 0.1° |
| H1 | C20 | C19 | H2 | 0.6° | 0.0° |
| H2 | C19 | C18 | H3 | 0.0° | 0.1° |
| H4 | C17 | C16 | H5 | 0.7° | 0.3° |
| H5 | C16 | C15 | H6 | 0.1° | 0.0° |
| H7 | C10 | C09 | H11 | 168.3° | 60.0° |
| H7 | C10 | C09 | H12 | 72.9° | 180.0° |
| H8 | C10 | C09 | H11 | 50.3° | 180.0° |
| H8 | C10 | C09 | H12 | 169.2° | 60.0° |
| H9 | C08 | C09 | H11 | 81.9° | 180.0° |
| H9 | C08 | C09 | H12 | 159.2° | 60.0° |
| H9 | C08 | N07 | H15 | 179.0° | 120.0° |
| H10 | C08 | C09 | H11 | 38.2° | 60.0° |
| H10 | C08 | C09 | H12 | 80.6° | 180.0° |
| H10 | C08 | N07 | H15 | 58.9° | 120.0° |
