K03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.23Å | 1.21Å | |
| C11 | C13 | sing | 1.47Å | 1.50Å | |
| C13 | S17 | sing | 1.69Å | 1.80Å | |
| S17 | C16 | sing | 1.71Å | 1.78Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | |
| C13 | C14 | doub | 1.35Å | 1.39Å | |
| C15 | C14 | sing | 1.43Å | 1.40Å | |
| C11 | N10 | sing | 1.43Å | 1.34Å | |
| N10 | C9 | sing | 1.37Å | 1.37Å | |
| C9 | S18 | sing | 1.71Å | 1.78Å | |
| S18 | C19 | sing | 1.70Å | 1.78Å | |
| C19 | C26 | doub | 1.38Å | 1.40Å | |
| C26 | C25 | sing | 1.50Å | 1.52Å | |
| C25 | C22 | sing | 1.56Å | 1.55Å | |
| C22 | C24 | sing | 1.54Å | 1.53Å | |
| C22 | C23 | sing | 1.54Å | 1.51Å | |
| C22 | C21 | sing | 1.56Å | 1.54Å | |
| C19 | C20 | sing | 1.49Å | 1.51Å | |
| C21 | C20 | sing | 1.54Å | 1.55Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | |
| C26 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C6 | sing | 1.44Å | 1.51Å | |
| C6 | O7 | doub | 1.24Å | 1.23Å | |
| C6 | N3 | sing | 1.41Å | 1.34Å | |
| N3 | C4 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | sing | 1.49Å | 1.51Å | |
| N3 | C2 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.49Å | 1.51Å | |
| N10 | H10 | sing | 1.04Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C25 | H251 | sing | 1.10Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C5 | H5C1 | sing | 1.10Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C5 | H5C3 | sing | 1.10Å | 1.10Å | |
| C1 | H1C1 | sing | 1.10Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C1 | H1C3 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C13 | 119.3° | 121.0° |
| O12 | C11 | N10 | 121.6° | 123.0° |
| C11 | C13 | S17 | 119.6° | 117.8° |
| C11 | C13 | C14 | 131.3° | 127.3° |
| C13 | C11 | N10 | 119.1° | 116.0° |
| C13 | S17 | C16 | 93.1° | 90.4° |
| S17 | C13 | C14 | 109.1° | 115.0° |
| S17 | C16 | C15 | 106.8° | 112.0° |
| S17 | C16 | H16 | 126.6° | 120.3° |
| C16 | C15 | C14 | 117.7° | 112.1° |
| C15 | C16 | H16 | 126.6° | 127.7° |
| C16 | C15 | H15 | 121.1° | 123.3° |
| C13 | C14 | C15 | 113.2° | 110.5° |
| C13 | C14 | H14 | 123.4° | 125.2° |
| C15 | C14 | H14 | 123.4° | 124.3° |
| C14 | C15 | H15 | 121.1° | 124.6° |
| C11 | N10 | C9 | 121.8° | 129.3° |
| C11 | N10 | H10 | 119.1° | 115.3° |
| N10 | C9 | S18 | 123.4° | 116.6° |
| N10 | C9 | C8 | 124.7° | 131.4° |
| C9 | N10 | H10 | 119.1° | 115.4° |
| C9 | S18 | C19 | 90.1° | 91.8° |
| S18 | C9 | C8 | 111.8° | 112.0° |
| S18 | C19 | C26 | 112.0° | 112.7° |
| S18 | C19 | C20 | 118.4° | 122.1° |
| C19 | C26 | C25 | 119.1° | 122.5° |
| C26 | C19 | C20 | 129.6° | 125.2° |
| C19 | C26 | C8 | 112.7° | 111.3° |
| C26 | C25 | C22 | 112.1° | 112.8° |
| C25 | C26 | C8 | 128.2° | 126.2° |
| C26 | C25 | H251 | 108.6° | 110.0° |
| C26 | C25 | H252 | 108.0° | 107.4° |
| C25 | C22 | C24 | 110.8° | 110.3° |
| C25 | C22 | C23 | 106.5° | 108.8° |
| C25 | C22 | C21 | 112.5° | 110.1° |
| C22 | C25 | H251 | 108.6° | 110.1° |
| C22 | C25 | H252 | 108.0° | 109.4° |
| C24 | C22 | C23 | 106.0° | 108.1° |
| C24 | C22 | C21 | 109.7° | 110.7° |
| C22 | C24 | H241 | 109.5° | 110.6° |
| C22 | C24 | H242 | 109.5° | 110.6° |
| C22 | C24 | H243 | 109.4° | 110.5° |
| C23 | C22 | C21 | 111.0° | 108.8° |
| C22 | C23 | H231 | 109.5° | 110.6° |
| C22 | C23 | H232 | 109.5° | 110.6° |
| C22 | C23 | H233 | 109.5° | 110.6° |
| C22 | C21 | C20 | 113.5° | 113.7° |
| C22 | C21 | H211 | 108.2° | 108.6° |
| C22 | C21 | H212 | 107.2° | 110.3° |
| C19 | C20 | C21 | 107.9° | 110.6° |
| C19 | C20 | H201 | 110.0° | 111.0° |
| C19 | C20 | H202 | 110.4° | 109.0° |
| C21 | C20 | H201 | 110.0° | 109.3° |
| C21 | C20 | H202 | 110.3° | 109.4° |
| C20 | C21 | H211 | 108.2° | 108.5° |
| C20 | C21 | H212 | 107.3° | 109.1° |
| C9 | C8 | C26 | 113.3° | 112.2° |
| C9 | C8 | C6 | 122.3° | 122.3° |
| C26 | C8 | C6 | 124.3° | 125.5° |
| C8 | C6 | O7 | 117.3° | 117.4° |
| C8 | C6 | N3 | 125.1° | 119.4° |
| O7 | C6 | N3 | 117.6° | 123.2° |
| C6 | N3 | C4 | 125.7° | 122.2° |
| C6 | N3 | C2 | 118.2° | 122.2° |
| N3 | C4 | C5 | 110.4° | 111.1° |
| C4 | N3 | C2 | 116.1° | 115.6° |
| N3 | C4 | H4C1 | 109.2° | 107.8° |
| N3 | C4 | H4C2 | 109.0° | 107.7° |
| C5 | C4 | H4C1 | 109.2° | 110.5° |
| C5 | C4 | H4C2 | 109.0° | 110.8° |
| C4 | C5 | H5C1 | 109.5° | 110.9° |
| C4 | C5 | H5C2 | 109.5° | 110.9° |
| C4 | C5 | H5C3 | 109.4° | 109.8° |
| N3 | C2 | C1 | 113.6° | 111.1° |
| N3 | C2 | H2C1 | 108.1° | 107.8° |
| N3 | C2 | H2C2 | 107.2° | 107.7° |
| C1 | C2 | H2C1 | 108.1° | 110.5° |
| C1 | C2 | H2C2 | 107.2° | 110.8° |
| C2 | C1 | H1C1 | 109.5° | 110.9° |
| C2 | C1 | H1C2 | 109.5° | 110.9° |
| C2 | C1 | H1C3 | 109.5° | 109.8° |
| H201 | C20 | H202 | 108.3° | 107.4° |
| H251 | C25 | H252 | 111.6° | 106.9° |
| H241 | C24 | H242 | 109.4° | 108.4° |
| H241 | C24 | H243 | 109.5° | 108.3° |
| H242 | C24 | H243 | 109.5° | 108.3° |
| H231 | C23 | H232 | 109.5° | 108.3° |
| H231 | C23 | H233 | 109.4° | 108.4° |
| H232 | C23 | H233 | 109.5° | 108.4° |
| H211 | C21 | H212 | 112.6° | 106.3° |
| H4C1 | C4 | H4C2 | 110.2° | 108.8° |
| H2C1 | C2 | H2C2 | 112.8° | 108.8° |
| H5C1 | C5 | H5C2 | 109.5° | 109.2° |
| H5C1 | C5 | H5C3 | 109.5° | 107.9° |
| H5C2 | C5 | H5C3 | 109.5° | 108.0° |
| H1C1 | C1 | H1C2 | 109.4° | 109.3° |
| H1C1 | C1 | H1C3 | 109.5° | 107.8° |
| H1C2 | C1 | H1C3 | 109.5° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C13 | N10 | 180.0° | 178.3° |
| O12 | C11 | C13 | S17 | 10.7° | 178.3° |
| O12 | C11 | C13 | C14 | 169.9° | 1.7° |
| O12 | C11 | N10 | C9 | 6.1° | 0.1° |
| O12 | C11 | N10 | H10 | 173.9° | 180.0° |
| C11 | C13 | S17 | C14 | 179.5° | 180.0° |
| C11 | C13 | S17 | C16 | 179.4° | 180.0° |
| C11 | C13 | C14 | C15 | 179.2° | 180.0° |
| C13 | C11 | N10 | C9 | 173.9° | 178.2° |
| C13 | C11 | N10 | H10 | 6.1° | 1.7° |
| C11 | C13 | C14 | H14 | 0.8° | 0.0° |
| C13 | S17 | C16 | C15 | 0.1° | 0.0° |
| S17 | C13 | C14 | C15 | 0.2° | 0.0° |
| S17 | C13 | C11 | N10 | 169.3° | 0.0° |
| S17 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | S17 | C16 | H16 | 179.9° | 180.0° |
| S17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | S17 | C13 | C14 | 0.1° | 0.0° |
| S17 | C16 | C15 | C14 | 0.2° | 0.0° |
| S17 | C16 | C15 | H15 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C11 | N10 | 10.1° | 180.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C11 | N10 | C9 | H10 | 180.0° | 179.9° |
| C11 | N10 | C9 | S18 | 53.9° | 0.1° |
| C11 | N10 | C9 | C8 | 124.2° | 180.0° |
| N10 | C9 | S18 | C8 | 178.3° | 179.9° |
| N10 | C9 | S18 | C19 | 179.3° | 179.8° |
| N10 | C9 | C8 | C26 | 179.7° | 180.0° |
| N10 | C9 | C8 | C6 | 2.6° | 0.2° |
| C9 | S18 | C19 | C26 | 0.3° | 0.3° |
| C9 | S18 | C19 | C20 | 180.0° | 178.6° |
| S18 | C9 | C8 | C26 | 1.5° | 0.0° |
| S18 | C9 | C8 | C6 | 179.1° | 179.8° |
| S18 | C9 | N10 | H10 | 126.1° | 180.0° |
| S18 | C19 | C26 | C20 | 179.6° | 178.2° |
| S18 | C19 | C26 | C25 | 179.3° | 179.2° |
| S18 | C19 | C20 | C21 | 167.9° | 166.7° |
| C19 | S18 | C9 | C8 | 1.0° | 0.1° |
| S18 | C19 | C26 | C8 | 0.5° | 0.4° |
| S18 | C19 | C20 | H201 | 72.1° | 45.1° |
| S18 | C19 | C20 | H202 | 47.2° | 73.0° |
| C19 | C26 | C25 | C8 | 178.6° | 178.7° |
| C19 | C26 | C25 | C22 | 15.3° | 17.1° |
| C26 | C19 | C20 | C21 | 12.5° | 15.2° |
| C19 | C26 | C8 | C9 | 1.3° | 0.2° |
| C19 | C26 | C8 | C6 | 178.9° | 179.5° |
| C26 | C19 | C20 | H201 | 107.5° | 136.8° |
| C26 | C19 | C20 | H202 | 133.1° | 105.1° |
| C19 | C26 | C25 | H251 | 104.7° | 140.5° |
| C19 | C26 | C25 | H252 | 134.2° | 103.5° |
| C26 | C25 | C22 | H251 | 120.0° | 123.3° |
| C26 | C25 | C22 | H252 | 118.9° | 119.5° |
| C26 | C25 | C22 | C24 | 79.1° | 79.3° |
| C26 | C25 | C22 | C23 | 166.0° | 162.3° |
| C26 | C25 | C22 | C21 | 44.2° | 43.2° |
| C25 | C26 | C19 | C20 | 0.3° | 2.6° |
| C25 | C26 | C8 | C9 | 179.9° | 179.0° |
| C25 | C26 | C8 | C6 | 2.5° | 0.7° |
| C26 | C25 | H251 | H252 | 118.9° | 116.3° |
| C25 | C22 | C24 | C23 | 115.2° | 118.9° |
| C25 | C22 | C24 | C21 | 124.9° | 122.1° |
| C25 | C22 | C23 | C21 | 122.8° | 119.9° |
| C25 | C22 | C21 | C20 | 60.0° | 58.4° |
| C22 | C25 | C26 | C8 | 163.3° | 164.2° |
| C22 | C25 | H251 | H252 | 118.9° | 118.7° |
| C25 | C22 | C24 | H241 | 174.9° | 164.8° |
| C25 | C22 | C24 | H242 | 54.9° | 75.1° |
| C25 | C22 | C24 | H243 | 65.1° | 44.9° |
| C25 | C22 | C23 | H231 | 0.0° | 100.9° |
| C25 | C22 | C23 | H232 | 120.1° | 139.2° |
| C25 | C22 | C23 | H233 | 119.9° | 19.1° |
| C25 | C22 | C21 | H211 | 60.0° | 62.6° |
| C25 | C22 | C21 | H212 | 178.3° | 178.7° |
| C24 | C22 | C23 | C21 | 119.1° | 120.2° |
| C24 | C22 | C21 | C20 | 63.9° | 63.9° |
| C24 | C22 | C25 | H251 | 160.9° | 44.0° |
| C24 | C22 | C25 | H252 | 39.8° | 161.2° |
| C22 | C24 | H241 | H242 | 120.0° | 121.4° |
| C22 | C24 | H241 | H243 | 120.0° | 121.3° |
| C22 | C24 | H242 | H243 | 120.0° | 121.3° |
| C24 | C22 | C23 | H231 | 118.1° | 139.3° |
| C24 | C22 | C23 | H232 | 1.9° | 19.3° |
| C24 | C22 | C23 | H233 | 121.9° | 100.7° |
| C24 | C22 | C21 | H211 | 176.1° | 175.2° |
| C24 | C22 | C21 | H212 | 54.4° | 59.1° |
| C23 | C22 | C21 | C20 | 179.3° | 177.5° |
| C23 | C22 | C25 | H251 | 46.0° | 74.4° |
| C23 | C22 | C25 | H252 | 75.1° | 42.8° |
| C23 | C22 | C24 | H241 | 59.7° | 46.0° |
| C23 | C22 | C24 | H242 | 60.3° | 166.0° |
| C23 | C22 | C24 | H243 | 179.7° | 74.0° |
| C22 | C23 | H231 | H232 | 120.0° | 121.3° |
| C22 | C23 | H231 | H233 | 120.0° | 121.3° |
| C22 | C23 | H232 | H233 | 120.0° | 121.3° |
| C23 | C22 | C21 | H211 | 59.3° | 56.6° |
| C23 | C22 | C21 | H212 | 62.5° | 59.5° |
| C22 | C21 | C20 | C19 | 41.3° | 43.0° |
| C22 | C21 | C20 | H211 | 120.0° | 121.0° |
| C22 | C21 | C20 | H212 | 118.2° | 123.6° |
| C22 | C21 | C20 | H201 | 78.7° | 165.6° |
| C22 | C21 | C20 | H202 | 161.9° | 77.1° |
| C21 | C22 | C25 | H251 | 75.8° | 166.5° |
| C21 | C22 | C25 | H252 | 163.1° | 76.3° |
| C21 | C22 | C24 | H241 | 60.2° | 73.1° |
| C21 | C22 | C24 | H242 | 179.8° | 47.0° |
| C21 | C22 | C24 | H243 | 59.8° | 167.0° |
| C21 | C22 | C23 | H231 | 122.8° | 19.1° |
| C21 | C22 | C23 | H232 | 117.1° | 100.9° |
| C21 | C22 | C23 | H233 | 2.9° | 139.1° |
| C22 | C21 | H211 | H212 | 118.3° | 118.7° |
| C19 | C20 | C21 | H201 | 120.0° | 122.6° |
| C19 | C20 | C21 | H202 | 120.6° | 120.1° |
| C20 | C19 | C26 | C8 | 179.1° | 178.6° |
| C19 | C20 | H201 | H202 | 120.6° | 119.1° |
| C19 | C20 | C21 | H211 | 78.8° | 78.0° |
| C19 | C20 | C21 | H212 | 159.5° | 166.6° |
| C21 | C20 | H201 | H202 | 120.6° | 118.6° |
| C20 | C21 | H211 | H212 | 118.4° | 117.2° |
| C9 | C8 | C26 | C6 | 177.6° | 179.8° |
| C9 | C8 | C6 | O7 | 115.0° | 89.1° |
| C9 | C8 | C6 | N3 | 61.8° | 90.3° |
| C8 | C9 | N10 | H10 | 55.8° | 0.1° |
| C26 | C8 | C6 | O7 | 62.4° | 90.7° |
| C26 | C8 | C6 | N3 | 120.8° | 90.0° |
| C8 | C26 | C25 | H251 | 76.7° | 40.9° |
| C8 | C26 | C25 | H252 | 44.4° | 75.1° |
| C8 | C6 | O7 | N3 | 177.1° | 179.3° |
| C8 | C6 | N3 | C4 | 8.8° | 179.3° |
| C8 | C6 | N3 | C2 | 169.7° | 0.7° |
| O7 | C6 | N3 | C4 | 174.4° | 0.0° |
| O7 | C6 | N3 | C2 | 7.1° | 180.0° |
| C6 | N3 | C4 | C2 | 178.6° | 180.0° |
| C6 | N3 | C4 | C5 | 99.3° | 90.0° |
| C6 | N3 | C2 | C1 | 129.2° | 90.0° |
| C6 | N3 | C4 | H4C1 | 140.7° | 148.7° |
| C6 | N3 | C4 | H4C2 | 20.4° | 31.5° |
| C6 | N3 | C2 | H2C1 | 110.9° | 148.8° |
| C6 | N3 | C2 | H2C2 | 11.0° | 31.6° |
| N3 | C4 | C5 | H4C1 | 120.0° | 119.6° |
| N3 | C4 | C5 | H4C2 | 119.6° | 119.7° |
| C4 | N3 | C2 | C1 | 49.5° | 90.0° |
| N3 | C4 | H4C1 | H4C2 | 119.6° | 116.5° |
| C4 | N3 | C2 | H2C1 | 70.5° | 31.2° |
| C4 | N3 | C2 | H2C2 | 167.7° | 148.5° |
| N3 | C4 | C5 | H5C1 | 71.3° | 61.4° |
| N3 | C4 | C5 | H5C2 | 168.7° | 60.2° |
| N3 | C4 | C5 | H5C3 | 48.7° | 179.5° |
| C5 | C4 | N3 | C2 | 82.2° | 90.0° |
| C5 | C4 | H4C1 | H4C2 | 119.6° | 121.9° |
| C4 | C5 | H5C1 | H5C2 | 120.0° | 122.5° |
| C4 | C5 | H5C1 | H5C3 | 120.0° | 120.3° |
| C4 | C5 | H5C2 | H5C3 | 120.0° | 120.4° |
| N3 | C2 | C1 | H2C1 | 120.0° | 119.6° |
| N3 | C2 | C1 | H2C2 | 118.2° | 119.7° |
| C2 | N3 | C4 | H4C1 | 37.9° | 31.3° |
| C2 | N3 | C4 | H4C2 | 158.2° | 148.5° |
| N3 | C2 | H2C1 | H2C2 | 118.3° | 116.6° |
| N3 | C2 | C1 | H1C1 | 26.8° | 61.4° |
| N3 | C2 | C1 | H1C2 | 146.8° | 60.2° |
| N3 | C2 | C1 | H1C3 | 93.2° | 179.5° |
| C1 | C2 | H2C1 | H2C2 | 118.3° | 121.8° |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 122.6° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.3° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 120.4° |
| H14 | C14 | C15 | H15 | 0.3° | 0.0° |
| H16 | C16 | C15 | H15 | 0.3° | 0.0° |
| H201 | C20 | C21 | H211 | 161.2° | 44.6° |
| H201 | C20 | C21 | H212 | 39.5° | 70.8° |
| H202 | C20 | C21 | H211 | 41.9° | 162.0° |
| H202 | C20 | C21 | H212 | 79.9° | 46.6° |
| H241 | C24 | H242 | H243 | 120.0° | 117.4° |
| H231 | C23 | H232 | H233 | 120.0° | 117.4° |
| H4C1 | C4 | C5 | H5C1 | 48.7° | 179.0° |
| H4C1 | C4 | C5 | H5C2 | 71.3° | 59.4° |
| H4C1 | C4 | C5 | H5C3 | 168.7° | 59.8° |
| H4C2 | C4 | C5 | H5C1 | 169.1° | 58.3° |
| H4C2 | C4 | C5 | H5C2 | 49.1° | 179.9° |
| H4C2 | C4 | C5 | H5C3 | 70.9° | 60.8° |
| H2C1 | C2 | C1 | H1C1 | 93.2° | 179.0° |
| H2C1 | C2 | C1 | H1C2 | 26.8° | 59.4° |
| H2C1 | C2 | C1 | H1C3 | 146.8° | 59.9° |
| H2C2 | C2 | C1 | H1C1 | 145.0° | 58.3° |
| H2C2 | C2 | C1 | H1C2 | 95.0° | 179.9° |
| H2C2 | C2 | C1 | H1C3 | 25.0° | 60.8° |
| H5C1 | C5 | H5C2 | H5C3 | 120.0° | 117.1° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 117.1° |
