2KL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N14 | sing | 1.35Å | 1.34Å | |
| C12 | C8 | sing | 1.47Å | 1.49Å | |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C8 | S7 | sing | 1.76Å | 1.77Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| S7 | C6 | sing | 1.76Å | 1.69Å | Aromatic |
| C9 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.47Å | Aromatic |
| C5 | C4 | doub | 1.43Å | 1.45Å | Aromatic |
| C6 | N3 | doub | 1.34Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N11 | sing | 1.38Å | 1.35Å | |
| C2 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | C10 | sing | 1.48Å | 1.49Å | Aromatic |
| C10 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C21 | doub | 1.40Å | 1.48Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | CL1 | sing | 1.74Å | 1.77Å | |
| C21 | C20 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.35Å | Aromatic |
| C19 | CL2 | sing | 1.74Å | 1.75Å | |
| C19 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C18 | O24 | sing | 1.36Å | 1.37Å | |
| O24 | C25 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | N27 | sing | 1.47Å | 1.47Å | |
| N27 | C28 | sing | 1.47Å | 1.48Å | |
| N27 | C31 | sing | 1.48Å | 1.47Å | |
| C28 | C29 | sing | 1.54Å | 1.55Å | |
| C31 | C30 | sing | 1.55Å | 1.54Å | |
| C30 | C29 | sing | 1.55Å | 1.53Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | N14 | 123.2° | 120.0° |
| O13 | C12 | C8 | 114.3° | 120.0° |
| N14 | C12 | C8 | 122.5° | 120.0° |
| C12 | N14 | C15 | 121.9° | 120.0° |
| C12 | N14 | H14 | 119.0° | 120.0° |
| C12 | C8 | S7 | 121.0° | 124.7° |
| C12 | C8 | C9 | 124.8° | 124.6° |
| N14 | C15 | C16 | 111.4° | 109.5° |
| C15 | N14 | H14 | 119.0° | 120.0° |
| N14 | C15 | H151 | 108.8° | 109.4° |
| N14 | C15 | H152 | 108.8° | 109.5° |
| C16 | C15 | H151 | 108.8° | 109.5° |
| C16 | C15 | H152 | 108.8° | 109.4° |
| C15 | C16 | H161 | 109.5° | 109.4° |
| C15 | C16 | H162 | 109.5° | 109.4° |
| C15 | C16 | H163 | 109.4° | 109.4° |
| S7 | C8 | C9 | 114.2° | 110.7° |
| C8 | S7 | C6 | 92.6° | 91.6° |
| C8 | C9 | C5 | 108.6° | 115.5° |
| C8 | C9 | H9 | 125.7° | 122.2° |
| S7 | C6 | C5 | 110.0° | 109.5° |
| S7 | C6 | N3 | 128.8° | 131.2° |
| C9 | C5 | C6 | 114.6° | 112.8° |
| C9 | C5 | C4 | 129.2° | 129.9° |
| C5 | C9 | H9 | 125.7° | 122.3° |
| C6 | C5 | C4 | 116.2° | 117.3° |
| C5 | C6 | N3 | 121.1° | 119.3° |
| C5 | C4 | N1 | 118.6° | 119.0° |
| C5 | C4 | C10 | 118.0° | 120.5° |
| C6 | N3 | C2 | 118.4° | 121.0° |
| N3 | C2 | N11 | 118.0° | 119.0° |
| N3 | C2 | N1 | 123.2° | 122.1° |
| N11 | C2 | N1 | 118.8° | 119.0° |
| C2 | N11 | H111 | 109.5° | 120.0° |
| C2 | N11 | H112 | 109.5° | 120.0° |
| C2 | N1 | C4 | 122.4° | 121.2° |
| N1 | C4 | C10 | 123.4° | 120.5° |
| C4 | C10 | C17 | 120.7° | 120.1° |
| C4 | C10 | C21 | 119.9° | 120.1° |
| C17 | C10 | C21 | 119.4° | 119.8° |
| C10 | C17 | C18 | 118.9° | 119.8° |
| C10 | C17 | H17 | 120.6° | 120.1° |
| C10 | C21 | CL1 | 121.9° | 120.0° |
| C10 | C21 | C20 | 121.5° | 120.0° |
| C17 | C18 | C19 | 118.6° | 120.0° |
| C17 | C18 | O24 | 123.0° | 120.0° |
| C18 | C17 | H17 | 120.6° | 120.1° |
| CL1 | C21 | C20 | 116.6° | 120.0° |
| C21 | C20 | C19 | 117.9° | 120.2° |
| C21 | C20 | H20 | 121.1° | 119.9° |
| C20 | C19 | CL2 | 115.0° | 119.9° |
| C20 | C19 | C18 | 123.8° | 120.2° |
| C19 | C20 | H20 | 121.1° | 119.9° |
| CL2 | C19 | C18 | 121.2° | 119.8° |
| C19 | C18 | O24 | 118.4° | 120.0° |
| C18 | O24 | C25 | 122.4° | 117.0° |
| O24 | C25 | C26 | 110.2° | 109.5° |
| O24 | C25 | H251 | 109.2° | 109.5° |
| O24 | C25 | H252 | 109.2° | 109.5° |
| C25 | C26 | N27 | 108.3° | 109.5° |
| C26 | C25 | H251 | 109.2° | 109.5° |
| C26 | C25 | H252 | 109.2° | 109.4° |
| C25 | C26 | H261 | 109.9° | 109.5° |
| C25 | C26 | H262 | 109.9° | 109.5° |
| C26 | N27 | C28 | 120.8° | 111.0° |
| C26 | N27 | C31 | 123.2° | 111.0° |
| N27 | C26 | H261 | 109.9° | 109.5° |
| N27 | C26 | H262 | 109.8° | 109.5° |
| C28 | N27 | C31 | 116.0° | 108.6° |
| N27 | C28 | C29 | 103.3° | 107.2° |
| N27 | C28 | H281 | 111.6° | 109.9° |
| N27 | C28 | H282 | 111.6° | 109.9° |
| N27 | C31 | C30 | 102.3° | 104.8° |
| N27 | C31 | H311 | 111.9° | 110.4° |
| N27 | C31 | H312 | 111.9° | 110.4° |
| C28 | C29 | C30 | 107.5° | 103.1° |
| C29 | C28 | H281 | 111.6° | 109.9° |
| C29 | C28 | H282 | 111.6° | 109.9° |
| C28 | C29 | H291 | 110.1° | 110.7° |
| C28 | C29 | H292 | 110.1° | 110.7° |
| C31 | C30 | C29 | 108.8° | 101.6° |
| C30 | C31 | H311 | 111.9° | 110.4° |
| C30 | C31 | H312 | 111.9° | 110.3° |
| C31 | C30 | H301 | 109.7° | 111.0° |
| C31 | C30 | H302 | 109.7° | 111.0° |
| C30 | C29 | H291 | 110.2° | 110.7° |
| C30 | C29 | H292 | 110.2° | 110.7° |
| C29 | C30 | H301 | 109.7° | 111.0° |
| C29 | C30 | H302 | 109.7° | 111.0° |
| H151 | C15 | H152 | 110.1° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H111 | N11 | H112 | 109.4° | 120.0° |
| H251 | C25 | H252 | 109.7° | 109.4° |
| H261 | C26 | H262 | 109.1° | 109.5° |
| H281 | C28 | H282 | 107.3° | 110.1° |
| H311 | C31 | H312 | 106.9° | 110.4° |
| H291 | C29 | H292 | 108.8° | 110.7° |
| H301 | C30 | H302 | 109.2° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | N14 | C8 | 179.6° | 179.7° |
| O13 | C12 | N14 | C15 | 14.6° | 0.0° |
| O13 | C12 | C8 | S7 | 154.6° | 180.0° |
| O13 | C12 | C8 | C9 | 24.3° | 0.2° |
| O13 | C12 | N14 | H14 | 165.4° | 180.0° |
| C12 | N14 | C15 | H14 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 99.5° | 180.0° |
| N14 | C12 | C8 | S7 | 25.0° | 0.3° |
| N14 | C12 | C8 | C9 | 156.0° | 179.4° |
| C12 | N14 | C15 | H151 | 20.6° | 60.0° |
| C12 | N14 | C15 | H152 | 140.5° | 60.0° |
| C8 | C12 | N14 | C15 | 165.8° | 179.7° |
| C12 | C8 | S7 | C9 | 179.1° | 179.8° |
| C12 | C8 | S7 | C6 | 178.4° | 180.0° |
| C12 | C8 | C9 | C5 | 178.3° | 180.0° |
| C8 | C12 | N14 | H14 | 14.2° | 0.3° |
| C12 | C8 | C9 | H9 | 1.7° | 0.0° |
| N14 | C15 | C16 | H151 | 120.0° | 120.0° |
| N14 | C15 | C16 | H152 | 120.0° | 120.0° |
| N14 | C15 | H151 | H152 | 119.2° | 120.0° |
| N14 | C15 | C16 | H161 | 180.0° | 60.0° |
| N14 | C15 | C16 | H162 | 60.0° | 180.0° |
| N14 | C15 | C16 | H163 | 60.0° | 60.0° |
| C16 | C15 | N14 | H14 | 80.6° | 0.0° |
| C16 | C15 | H151 | H152 | 119.2° | 120.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H163 | 120.0° | 119.9° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| S7 | C8 | C9 | C5 | 0.7° | 0.2° |
| C8 | S7 | C6 | C5 | 0.3° | 0.2° |
| C8 | S7 | C6 | N3 | 179.9° | 180.0° |
| S7 | C8 | C9 | H9 | 179.3° | 179.7° |
| C9 | C8 | S7 | C6 | 0.6° | 0.3° |
| C8 | C9 | C5 | H9 | 180.0° | 180.0° |
| C8 | C9 | C5 | C6 | 0.4° | 0.1° |
| C8 | C9 | C5 | C4 | 179.2° | 180.0° |
| S7 | C6 | C5 | C9 | 0.0° | 0.1° |
| S7 | C6 | C5 | N3 | 179.8° | 179.8° |
| S7 | C6 | C5 | C4 | 179.7° | 179.8° |
| S7 | C6 | N3 | C2 | 180.0° | 180.0° |
| C9 | C5 | C6 | C4 | 179.7° | 180.0° |
| C9 | C5 | C6 | N3 | 179.8° | 180.0° |
| C9 | C5 | C4 | N1 | 179.6° | 179.6° |
| C9 | C5 | C4 | C10 | 0.1° | 0.1° |
| C5 | C6 | N3 | C2 | 0.2° | 0.2° |
| C6 | C5 | C4 | N1 | 0.7° | 0.5° |
| C6 | C5 | C4 | C10 | 179.7° | 179.9° |
| C6 | C5 | C9 | H9 | 179.6° | 179.9° |
| C4 | C5 | C6 | N3 | 0.5° | 0.0° |
| C5 | C4 | N1 | C2 | 0.8° | 0.7° |
| C5 | C4 | N1 | C10 | 179.5° | 179.6° |
| C5 | C4 | C10 | C17 | 61.8° | 48.7° |
| C5 | C4 | C10 | C21 | 115.6° | 131.0° |
| C4 | C5 | C9 | H9 | 0.7° | 0.0° |
| C6 | N3 | C2 | N11 | 179.1° | 179.9° |
| C6 | N3 | C2 | N1 | 0.3° | 0.0° |
| N3 | C2 | N11 | N1 | 179.4° | 179.9° |
| N3 | C2 | N1 | C4 | 0.6° | 0.5° |
| N3 | C2 | N11 | H111 | 0.0° | 0.0° |
| N3 | C2 | N11 | H112 | 120.0° | 180.0° |
| N11 | C2 | N1 | C4 | 178.8° | 179.5° |
| C2 | N11 | H111 | H112 | 120.0° | 180.0° |
| C2 | N1 | C4 | C10 | 179.7° | 179.7° |
| N1 | C2 | N11 | H111 | 179.4° | 179.9° |
| N1 | C2 | N11 | H112 | 60.6° | 0.1° |
| N1 | C4 | C10 | C17 | 118.7° | 131.7° |
| N1 | C4 | C10 | C21 | 63.9° | 48.7° |
| C4 | C10 | C17 | C21 | 177.4° | 179.7° |
| C4 | C10 | C17 | C18 | 179.3° | 180.0° |
| C4 | C10 | C21 | CL1 | 1.0° | 0.1° |
| C4 | C10 | C21 | C20 | 178.7° | 180.0° |
| C4 | C10 | C17 | H17 | 0.7° | 0.1° |
| C10 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C10 | C21 | CL1 | 178.4° | 179.7° |
| C17 | C10 | C21 | C20 | 1.3° | 0.3° |
| C10 | C17 | C18 | C19 | 1.2° | 0.1° |
| C10 | C17 | C18 | O24 | 177.2° | 180.0° |
| C21 | C10 | C17 | C18 | 1.9° | 0.3° |
| C10 | C21 | CL1 | C20 | 179.7° | 179.9° |
| C10 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C10 | C17 | H17 | 178.1° | 179.7° |
| C10 | C21 | C20 | H20 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.2° |
| C17 | C18 | C19 | CL2 | 179.3° | 180.0° |
| C17 | C18 | C19 | O24 | 178.5° | 180.0° |
| C17 | C18 | O24 | C25 | 21.8° | 0.1° |
| CL1 | C21 | C20 | C19 | 179.7° | 180.0° |
| CL1 | C21 | C20 | H20 | 0.2° | 0.1° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | CL2 | 178.7° | 180.0° |
| C21 | C20 | C19 | C18 | 0.7° | 0.3° |
| C20 | C19 | CL2 | C18 | 179.5° | 179.7° |
| C20 | C19 | C18 | O24 | 178.7° | 179.7° |
| CL2 | C19 | C18 | O24 | 0.8° | 0.0° |
| CL2 | C19 | C20 | H20 | 1.3° | 0.0° |
| C19 | C18 | O24 | C25 | 156.6° | 180.0° |
| C19 | C18 | C17 | H17 | 178.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.3° | 179.7° |
| C18 | O24 | C25 | C26 | 172.1° | 180.0° |
| O24 | C18 | C17 | H17 | 2.8° | 0.0° |
| C18 | O24 | C25 | H251 | 52.1° | 59.9° |
| C18 | O24 | C25 | H252 | 67.9° | 60.0° |
| O24 | C25 | C26 | H251 | 120.0° | 120.1° |
| O24 | C25 | C26 | H252 | 120.0° | 120.0° |
| O24 | C25 | C26 | N27 | 86.4° | 65.0° |
| O24 | C25 | H251 | H252 | 119.7° | 120.0° |
| O24 | C25 | C26 | H261 | 153.6° | 175.0° |
| O24 | C25 | C26 | H262 | 33.6° | 54.9° |
| C25 | C26 | N27 | H261 | 120.0° | 120.0° |
| C25 | C26 | N27 | H262 | 120.0° | 120.0° |
| C25 | C26 | N27 | C28 | 132.2° | 170.0° |
| C25 | C26 | N27 | C31 | 48.0° | 69.1° |
| C26 | C25 | H251 | H252 | 119.7° | 119.9° |
| C25 | C26 | H261 | H262 | 120.5° | 120.0° |
| C26 | N27 | C28 | C31 | 179.8° | 122.3° |
| C26 | N27 | C28 | C29 | 168.6° | 123.3° |
| C26 | N27 | C31 | C30 | 164.7° | 146.4° |
| N27 | C26 | C25 | H251 | 33.6° | 55.1° |
| N27 | C26 | C25 | H252 | 153.5° | 175.0° |
| N27 | C26 | H261 | H262 | 120.5° | 120.0° |
| C26 | N27 | C28 | H281 | 48.6° | 117.4° |
| C26 | N27 | C28 | H282 | 71.4° | 3.9° |
| C26 | N27 | C31 | H311 | 75.3° | 27.6° |
| C26 | N27 | C31 | H312 | 44.7° | 94.8° |
| N27 | C28 | C29 | H281 | 120.0° | 119.4° |
| N27 | C28 | C29 | H282 | 120.0° | 119.4° |
| C28 | N27 | C31 | C30 | 15.5° | 24.1° |
| N27 | C28 | C29 | C30 | 2.3° | 22.3° |
| C28 | N27 | C26 | H261 | 12.2° | 50.0° |
| C28 | N27 | C26 | H262 | 107.8° | 70.0° |
| N27 | C28 | H281 | H282 | 122.5° | 121.1° |
| C28 | N27 | C31 | H311 | 104.5° | 94.7° |
| C28 | N27 | C31 | H312 | 135.5° | 142.9° |
| N27 | C28 | C29 | H291 | 117.7° | 140.7° |
| N27 | C28 | C29 | H292 | 122.3° | 96.1° |
| C31 | N27 | C28 | C29 | 11.6° | 1.0° |
| N27 | C31 | C30 | H311 | 120.0° | 118.9° |
| N27 | C31 | C30 | H312 | 120.0° | 118.8° |
| N27 | C31 | C30 | C29 | 12.8° | 37.1° |
| C31 | N27 | C26 | H261 | 168.0° | 170.9° |
| C31 | N27 | C26 | H262 | 72.0° | 50.8° |
| C31 | N27 | C28 | H281 | 131.6° | 120.4° |
| C31 | N27 | C28 | H282 | 108.4° | 118.4° |
| N27 | C31 | H311 | H312 | 122.9° | 122.3° |
| N27 | C31 | C30 | H301 | 132.8° | 155.2° |
| N27 | C31 | C30 | H302 | 107.2° | 81.0° |
| C28 | C29 | C30 | C31 | 6.7° | 35.7° |
| C28 | C29 | C30 | H291 | 120.0° | 118.4° |
| C28 | C29 | C30 | H292 | 120.0° | 118.4° |
| C29 | C28 | H281 | H282 | 122.5° | 121.2° |
| C28 | C29 | H291 | H292 | 120.8° | 123.2° |
| C28 | C29 | C30 | H301 | 126.7° | 153.7° |
| C28 | C29 | C30 | H302 | 113.3° | 82.5° |
| C31 | C30 | C29 | H301 | 120.0° | 118.1° |
| C31 | C30 | C29 | H302 | 120.0° | 118.1° |
| C30 | C31 | H311 | H312 | 122.9° | 122.3° |
| C31 | C30 | C29 | H291 | 126.7° | 154.1° |
| C31 | C30 | C29 | H292 | 113.3° | 82.7° |
| C31 | C30 | H301 | H302 | 120.3° | 123.9° |
| C30 | C29 | C28 | H281 | 122.3° | 97.1° |
| C30 | C29 | C28 | H282 | 117.6° | 141.6° |
| C29 | C30 | C31 | H311 | 107.2° | 81.8° |
| C29 | C30 | C31 | H312 | 132.8° | 155.9° |
| C30 | C29 | H291 | H292 | 120.8° | 123.1° |
| C29 | C30 | H301 | H302 | 120.2° | 123.9° |
| H14 | N14 | C15 | H151 | 159.4° | 120.0° |
| H14 | N14 | C15 | H152 | 39.5° | 120.0° |
| H151 | C15 | C16 | H161 | 60.0° | 60.0° |
| H151 | C15 | C16 | H162 | 180.0° | 60.0° |
| H151 | C15 | C16 | H163 | 60.0° | 180.0° |
| H152 | C15 | C16 | H161 | 60.0° | 180.0° |
| H152 | C15 | C16 | H162 | 60.0° | 60.0° |
| H152 | C15 | C16 | H163 | 180.0° | 60.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
| H251 | C25 | C26 | H261 | 86.4° | 64.9° |
| H251 | C25 | C26 | H262 | 153.6° | 175.0° |
| H252 | C25 | C26 | H261 | 33.5° | 55.0° |
| H252 | C25 | C26 | H262 | 86.5° | 65.1° |
| H281 | C28 | C29 | H291 | 2.3° | 21.3° |
| H281 | C28 | C29 | H292 | 117.7° | 144.6° |
| H282 | C28 | C29 | H291 | 122.3° | 100.0° |
| H282 | C28 | C29 | H292 | 2.4° | 23.3° |
| H311 | C31 | C30 | H301 | 12.8° | 36.3° |
| H311 | C31 | C30 | H302 | 132.8° | 160.1° |
| H312 | C31 | C30 | H301 | 107.2° | 86.0° |
| H312 | C31 | C30 | H302 | 12.8° | 37.8° |
| H291 | C29 | C30 | H301 | 113.3° | 87.9° |
| H291 | C29 | C30 | H302 | 6.7° | 36.0° |
| H292 | C29 | C30 | H301 | 6.7° | 35.3° |
| H292 | C29 | C30 | H302 | 126.7° | 159.1° |
