KS9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C15 | doub | 1.22Å | 1.19Å | |
| C15 | O16 | sing | 1.35Å | 1.42Å | |
| C15 | N14 | sing | 1.35Å | 1.48Å | |
| C17 | O16 | sing | 1.45Å | 1.42Å | |
| C17 | C18 | sing | 1.51Å | 1.58Å | |
| C25 | C03 | sing | 1.53Å | 1.59Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| N14 | C04 | sing | 1.47Å | 1.45Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C18 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C05 | O13 | doub | 1.21Å | 1.17Å | |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C15 | O16 | 119.7° | 120.0° |
| O24 | C15 | N14 | 120.3° | 120.0° |
| O16 | C15 | N14 | 120.0° | 120.0° |
| C15 | O16 | C17 | 115.0° | 117.0° |
| C15 | N14 | C04 | 120.7° | 120.0° |
| C15 | N14 | H21 | 119.6° | 120.0° |
| O16 | C17 | C18 | 107.2° | 109.5° |
| O16 | C17 | H1 | 110.0° | 109.5° |
| O16 | C17 | H2 | 110.0° | 109.4° |
| C17 | C18 | C23 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H1 | 110.0° | 109.5° |
| C18 | C17 | H2 | 110.1° | 109.4° |
| C25 | C03 | C02 | 109.8° | 109.5° |
| C25 | C03 | C04 | 112.0° | 109.5° |
| C25 | C03 | H11 | 107.0° | 109.5° |
| C03 | C25 | H18 | 109.5° | 109.5° |
| C03 | C25 | H19 | 109.5° | 109.4° |
| C03 | C25 | H20 | 109.5° | 109.5° |
| C01 | C02 | C03 | 111.7° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C01 | C02 | H9 | 108.9° | 109.5° |
| C01 | C02 | H10 | 108.9° | 109.5° |
| C02 | C03 | C04 | 112.4° | 109.5° |
| C03 | C02 | H9 | 108.9° | 109.4° |
| C03 | C02 | H10 | 108.9° | 109.5° |
| C02 | C03 | H11 | 107.5° | 109.5° |
| N14 | C04 | C03 | 109.2° | 109.5° |
| N14 | C04 | C05 | 108.9° | 109.4° |
| N14 | C04 | H12 | 109.9° | 109.5° |
| C04 | N14 | H21 | 119.6° | 120.0° |
| C03 | C04 | C05 | 111.1° | 109.5° |
| C04 | C03 | H11 | 107.9° | 109.5° |
| C03 | C04 | H12 | 108.9° | 109.5° |
| C23 | C18 | C19 | 120.1° | 120.0° |
| C18 | C23 | C22 | 119.9° | 120.0° |
| C18 | C23 | H17 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C18 | C19 | H16 | 120.0° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C23 | C22 | H5 | 119.9° | 120.1° |
| C22 | C23 | H17 | 120.1° | 120.0° |
| C04 | C05 | C06 | 120.1° | 120.0° |
| C04 | C05 | O13 | 120.7° | 120.0° |
| C05 | C04 | H12 | 108.8° | 109.5° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C19 | C20 | H3 | 120.1° | 120.1° |
| C20 | C19 | H16 | 120.0° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C22 | C21 | H4 | 120.0° | 120.0° |
| C21 | C22 | H5 | 119.9° | 120.0° |
| C06 | C05 | O13 | 119.1° | 120.0° |
| C05 | C06 | H13 | 109.5° | 109.5° |
| C05 | C06 | H14 | 109.5° | 109.5° |
| C05 | C06 | H15 | 109.5° | 109.5° |
| C21 | C20 | H3 | 120.1° | 120.0° |
| C20 | C21 | H4 | 120.0° | 120.0° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H9 | C02 | H10 | 109.5° | 109.4° |
| H13 | C06 | H14 | 109.5° | 109.4° |
| H13 | C06 | H15 | 109.5° | 109.4° |
| H14 | C06 | H15 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.5° |
| H18 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C15 | O16 | N14 | 179.3° | 179.8° |
| O24 | C15 | O16 | C17 | 83.2° | 0.2° |
| O24 | C15 | N14 | C04 | 158.8° | 0.2° |
| O24 | C15 | N14 | H21 | 21.2° | 179.8° |
| C15 | O16 | C17 | C18 | 145.4° | 180.0° |
| O16 | C15 | N14 | C04 | 21.9° | 180.0° |
| C15 | O16 | C17 | H1 | 94.9° | 60.0° |
| C15 | O16 | C17 | H2 | 25.8° | 60.0° |
| O16 | C15 | N14 | H21 | 158.1° | 0.0° |
| N14 | C15 | O16 | C17 | 97.4° | 180.0° |
| C15 | N14 | C04 | H21 | 180.0° | 180.0° |
| C15 | N14 | C04 | C03 | 110.0° | 155.0° |
| C15 | N14 | C04 | C05 | 128.5° | 85.0° |
| C15 | N14 | C04 | H12 | 9.4° | 34.9° |
| O16 | C17 | C18 | H1 | 119.6° | 120.0° |
| O16 | C17 | C18 | H2 | 119.6° | 119.9° |
| O16 | C17 | C18 | C23 | 133.7° | 90.0° |
| O16 | C17 | C18 | C19 | 45.9° | 90.8° |
| O16 | C17 | H1 | H2 | 121.0° | 120.0° |
| C17 | C18 | C23 | C19 | 179.6° | 179.2° |
| C17 | C18 | C23 | C22 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 179.5° | 179.7° |
| C18 | C17 | H1 | H2 | 121.1° | 120.0° |
| C17 | C18 | C19 | H16 | 0.5° | 0.8° |
| C17 | C18 | C23 | H17 | 0.2° | 0.8° |
| C25 | C03 | C02 | C01 | 71.4° | 65.8° |
| C25 | C03 | C02 | C04 | 125.4° | 120.0° |
| C25 | C03 | C02 | H11 | 116.0° | 120.0° |
| C25 | C03 | C04 | N14 | 77.8° | 62.6° |
| C25 | C03 | C04 | H11 | 117.5° | 120.0° |
| C25 | C03 | C04 | C05 | 162.0° | 177.5° |
| C25 | C03 | C02 | H9 | 168.2° | 174.1° |
| C25 | C03 | C02 | H10 | 48.9° | 54.2° |
| C25 | C03 | C04 | H12 | 42.2° | 57.5° |
| C03 | C25 | H18 | H19 | 120.0° | 120.0° |
| C03 | C25 | H18 | H20 | 120.0° | 120.0° |
| C03 | C25 | H19 | H20 | 120.0° | 120.0° |
| C01 | C02 | C03 | H9 | 120.3° | 120.0° |
| C01 | C02 | C03 | H10 | 120.3° | 120.0° |
| C01 | C02 | C03 | C04 | 163.1° | 174.2° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | H9 | H10 | 119.0° | 120.0° |
| C01 | C02 | C03 | H11 | 44.6° | 54.1° |
| C02 | C03 | C04 | N14 | 46.4° | 57.4° |
| C02 | C03 | C04 | H11 | 118.3° | 120.0° |
| C02 | C03 | C04 | C05 | 73.7° | 62.5° |
| C03 | C02 | C01 | H6 | 180.0° | 180.0° |
| C03 | C02 | C01 | H7 | 60.0° | 60.0° |
| C03 | C02 | C01 | H8 | 60.0° | 60.0° |
| C03 | C02 | H9 | H10 | 119.0° | 120.0° |
| C02 | C03 | C04 | H12 | 166.4° | 177.5° |
| C02 | C03 | C25 | H18 | 180.0° | 60.0° |
| C02 | C03 | C25 | H19 | 60.0° | 180.0° |
| C02 | C03 | C25 | H20 | 60.0° | 60.0° |
| N14 | C04 | C03 | C05 | 120.2° | 120.0° |
| N14 | C04 | C03 | H12 | 120.0° | 120.0° |
| N14 | C04 | C05 | H12 | 119.8° | 120.0° |
| N14 | C04 | C05 | C06 | 33.0° | 164.3° |
| N14 | C04 | C05 | O13 | 147.9° | 15.6° |
| N14 | C04 | C03 | H11 | 164.7° | 177.5° |
| C03 | C04 | C05 | H12 | 119.9° | 120.0° |
| C03 | C04 | C05 | C06 | 153.3° | 75.7° |
| C03 | C04 | C05 | O13 | 27.5° | 104.3° |
| C04 | C03 | C02 | H9 | 42.8° | 54.2° |
| C04 | C03 | C02 | H10 | 76.5° | 65.8° |
| C04 | C03 | C25 | H18 | 54.3° | 180.0° |
| C04 | C03 | C25 | H19 | 65.6° | 60.0° |
| C04 | C03 | C25 | H20 | 174.4° | 60.0° |
| C03 | C04 | N14 | H21 | 70.0° | 25.0° |
| C18 | C23 | C22 | H17 | 180.0° | 179.2° |
| C23 | C18 | C19 | C20 | 0.1° | 0.5° |
| C18 | C23 | C22 | C21 | 0.1° | 0.5° |
| C23 | C18 | C17 | H1 | 106.6° | 150.0° |
| C23 | C18 | C17 | H2 | 14.1° | 30.0° |
| C18 | C23 | C22 | H5 | 179.8° | 179.5° |
| C23 | C18 | C19 | H16 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.8° |
| C18 | C19 | C20 | H16 | 180.0° | 179.5° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | C17 | H1 | 73.7° | 29.2° |
| C19 | C18 | C17 | H2 | 165.5° | 149.3° |
| C18 | C19 | C20 | H3 | 179.7° | 179.8° |
| C19 | C18 | C23 | H17 | 179.9° | 180.0° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H4 | 179.9° | 180.0° |
| C04 | C05 | C06 | O13 | 179.2° | 180.0° |
| C05 | C04 | C03 | H11 | 44.6° | 57.5° |
| C04 | C05 | C06 | H13 | 179.2° | 85.0° |
| C04 | C05 | C06 | H14 | 60.8° | 155.0° |
| C04 | C05 | C06 | H15 | 59.2° | 35.0° |
| C05 | C04 | N14 | H21 | 51.6° | 95.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C19 | C20 | C21 | H3 | 180.0° | 179.7° |
| C19 | C20 | C21 | H4 | 179.7° | 179.8° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | H3 | 179.7° | 180.0° |
| C21 | C22 | C23 | H17 | 179.9° | 179.8° |
| C06 | C05 | C04 | H12 | 86.8° | 44.4° |
| C05 | C06 | H13 | H14 | 120.0° | 120.0° |
| C05 | C06 | H13 | H15 | 120.0° | 120.0° |
| C05 | C06 | H14 | H15 | 120.0° | 120.1° |
| O13 | C05 | C04 | H12 | 92.4° | 135.6° |
| O13 | C05 | C06 | H13 | 0.0° | 95.0° |
| O13 | C05 | C06 | H14 | 120.0° | 25.0° |
| O13 | C05 | C06 | H15 | 120.0° | 145.0° |
| C20 | C21 | C22 | H5 | 179.9° | 180.0° |
| C21 | C20 | C19 | H16 | 179.7° | 179.4° |
| H3 | C20 | C21 | H4 | 0.3° | 0.0° |
| H3 | C20 | C19 | H16 | 0.3° | 0.3° |
| H4 | C21 | C22 | H5 | 0.0° | 0.0° |
| H5 | C22 | C23 | H17 | 0.2° | 0.3° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | C02 | H9 | 59.7° | 60.0° |
| H6 | C01 | C02 | H10 | 59.7° | 60.0° |
| H7 | C01 | C02 | H9 | 60.3° | 60.0° |
| H7 | C01 | C02 | H10 | 179.7° | 179.9° |
| H8 | C01 | C02 | H9 | 179.7° | 180.0° |
| H8 | C01 | C02 | H10 | 60.3° | 60.1° |
| H9 | C02 | C03 | H11 | 75.8° | 65.9° |
| H10 | C02 | C03 | H11 | 164.9° | 174.1° |
| H11 | C03 | C04 | H12 | 75.3° | 62.5° |
| H11 | C03 | C25 | H18 | 63.7° | 60.0° |
| H11 | C03 | C25 | H19 | 176.3° | 60.0° |
| H11 | C03 | C25 | H20 | 56.4° | 180.0° |
| H12 | C04 | N14 | H21 | 170.6° | 145.0° |
| H13 | C06 | H14 | H15 | 120.0° | 119.9° |
| H18 | C25 | H19 | H20 | 120.0° | 120.0° |
