A1L3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.44Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C17 | sing | 1.35Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.48Å | 1.52Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | F1 | sing | 1.40Å | 1.35Å | |
| C16 | F2 | sing | 1.40Å | 1.37Å | |
| C16 | F3 | sing | 1.40Å | 1.37Å | |
| C17 | O1 | doub | 1.22Å | 1.18Å | |
| C17 | N2 | sing | 1.35Å | 1.44Å | |
| N2 | C18 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 125.8° | 122.3° |
| C2 | C1 | C9 | 116.4° | 118.0° |
| C1 | C2 | N1 | 114.8° | 109.7° |
| C1 | C2 | H22 | 108.1° | 109.4° |
| C1 | C2 | H23 | 108.1° | 109.4° |
| C5 | C1 | C9 | 117.8° | 119.7° |
| C1 | C5 | C4 | 119.6° | 122.9° |
| C1 | C5 | C6 | 120.2° | 119.5° |
| C1 | C9 | C8 | 122.8° | 120.9° |
| C1 | C9 | H91 | 118.6° | 119.4° |
| C2 | N1 | C3 | 118.0° | 117.3° |
| C2 | N1 | C17 | 124.8° | 121.3° |
| N1 | C2 | H22 | 108.1° | 109.5° |
| N1 | C2 | H23 | 108.1° | 109.4° |
| C3 | N1 | C17 | 117.2° | 121.3° |
| N1 | C3 | C4 | 119.4° | 107.9° |
| N1 | C3 | H31 | 106.9° | 109.8° |
| N1 | C3 | H32 | 107.0° | 109.8° |
| N1 | C17 | O1 | 117.3° | 120.0° |
| N1 | C17 | N2 | 125.4° | 120.0° |
| C3 | C4 | C5 | 110.1° | 110.9° |
| C3 | C4 | H41 | 109.3° | 108.8° |
| C3 | C4 | H42 | 109.3° | 109.5° |
| C4 | C3 | H31 | 106.9° | 109.7° |
| C4 | C3 | H32 | 106.9° | 109.8° |
| C4 | C5 | C6 | 120.2° | 117.6° |
| C5 | C4 | H41 | 109.3° | 109.2° |
| C5 | C4 | H42 | 109.3° | 109.2° |
| C5 | C6 | C7 | 120.6° | 120.3° |
| C5 | C6 | C10 | 126.5° | 119.8° |
| C7 | C6 | C10 | 112.7° | 119.8° |
| C6 | C7 | C8 | 119.9° | 119.7° |
| C6 | C7 | H71 | 120.1° | 120.2° |
| C6 | C10 | C11 | 114.4° | 120.1° |
| C6 | C10 | C15 | 125.3° | 120.1° |
| C7 | C8 | C9 | 118.6° | 119.9° |
| C8 | C7 | H71 | 120.0° | 120.2° |
| C7 | C8 | H81 | 120.7° | 120.1° |
| C9 | C8 | H81 | 120.7° | 120.0° |
| C8 | C9 | H91 | 118.6° | 119.7° |
| C11 | C10 | C15 | 120.1° | 119.8° |
| C10 | C11 | C12 | 121.5° | 119.9° |
| C10 | C11 | H111 | 119.2° | 120.0° |
| C10 | C15 | C14 | 118.2° | 119.8° |
| C10 | C15 | H151 | 120.9° | 120.1° |
| C11 | C12 | C13 | 118.7° | 120.1° |
| C12 | C11 | H111 | 119.3° | 120.1° |
| C11 | C12 | H121 | 120.6° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.2° |
| C12 | C13 | C16 | 118.4° | 119.9° |
| C13 | C12 | H121 | 120.6° | 119.9° |
| C14 | C13 | C16 | 121.4° | 119.9° |
| C13 | C14 | C15 | 121.1° | 120.1° |
| C13 | C14 | H141 | 119.4° | 119.9° |
| C13 | C16 | F1 | 109.3° | 109.5° |
| C13 | C16 | F2 | 109.6° | 109.5° |
| C13 | C16 | F3 | 109.5° | 109.5° |
| C14 | C15 | H151 | 120.9° | 120.1° |
| C15 | C14 | H141 | 119.4° | 119.9° |
| F1 | C16 | F2 | 106.5° | 109.4° |
| F1 | C16 | F3 | 110.5° | 109.4° |
| F2 | C16 | F3 | 111.4° | 109.5° |
| O1 | C17 | N2 | 117.3° | 120.0° |
| C17 | N2 | C18 | 117.7° | 120.0° |
| C17 | N2 | H21 | 121.1° | 120.0° |
| N2 | C18 | C19 | 110.5° | 109.5° |
| N2 | C18 | C20 | 110.3° | 109.5° |
| N2 | C18 | H181 | 108.9° | 109.5° |
| C18 | N2 | H21 | 121.1° | 120.0° |
| C19 | C18 | C20 | 110.9° | 109.5° |
| C18 | C19 | C21 | 120.2° | 120.0° |
| C18 | C19 | C25 | 121.1° | 120.0° |
| C19 | C18 | H181 | 107.9° | 109.4° |
| C18 | C20 | H202 | 109.5° | 109.4° |
| C18 | C20 | H203 | 109.4° | 109.4° |
| C18 | C20 | H201 | 109.5° | 109.5° |
| C20 | C18 | H181 | 108.1° | 109.5° |
| C21 | C19 | C25 | 118.8° | 120.0° |
| C19 | C21 | C22 | 121.4° | 120.0° |
| C19 | C21 | H211 | 119.3° | 120.0° |
| C19 | C25 | C24 | 120.2° | 120.0° |
| C19 | C25 | H251 | 119.9° | 120.0° |
| C21 | C22 | C23 | 119.5° | 119.9° |
| C22 | C21 | H211 | 119.3° | 119.9° |
| C21 | C22 | H221 | 120.3° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H221 | 120.3° | 120.0° |
| C22 | C23 | H231 | 120.0° | 119.9° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C23 | C24 | H241 | 119.9° | 120.0° |
| C24 | C23 | H231 | 120.0° | 120.1° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | H251 | 119.9° | 120.0° |
| H41 | C4 | H42 | 109.5° | 109.2° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H22 | C2 | H23 | 109.5° | 109.4° |
| H31 | C3 | H32 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | C9 | 179.7° | 179.3° |
| C1 | C2 | N1 | H22 | 120.8° | 120.1° |
| C1 | C2 | N1 | H23 | 120.8° | 120.0° |
| C1 | C2 | N1 | C3 | 12.2° | 44.3° |
| C1 | C2 | N1 | C17 | 168.1° | 136.0° |
| C2 | C1 | C5 | C4 | 0.5° | 0.1° |
| C2 | C1 | C5 | C6 | 179.2° | 179.9° |
| C2 | C1 | C9 | C8 | 179.8° | 179.8° |
| C1 | C2 | H22 | H23 | 117.6° | 119.9° |
| C2 | C1 | C9 | H91 | 0.2° | 0.3° |
| C5 | C1 | C2 | N1 | 6.0° | 10.5° |
| C1 | C5 | C4 | C3 | 22.3° | 19.1° |
| C1 | C5 | C4 | C6 | 178.6° | 180.0° |
| C1 | C5 | C6 | C7 | 2.2° | 0.4° |
| C1 | C5 | C6 | C10 | 176.9° | 179.6° |
| C5 | C1 | C9 | C8 | 0.1° | 0.4° |
| C1 | C5 | C4 | H41 | 97.8° | 100.7° |
| C1 | C5 | C4 | H42 | 142.4° | 139.9° |
| C5 | C1 | C2 | H22 | 114.8° | 130.6° |
| C5 | C1 | C2 | H23 | 126.8° | 109.5° |
| C5 | C1 | C9 | H91 | 180.0° | 179.6° |
| C9 | C1 | C2 | N1 | 173.7° | 168.8° |
| C9 | C1 | C5 | C4 | 179.8° | 179.4° |
| C9 | C1 | C5 | C6 | 1.1° | 0.6° |
| C1 | C9 | C8 | C7 | 0.0° | 0.0° |
| C1 | C9 | C8 | H91 | 180.0° | 179.9° |
| C1 | C9 | C8 | H81 | 180.0° | 180.0° |
| C9 | C1 | C2 | H22 | 65.5° | 48.7° |
| C9 | C1 | C2 | H23 | 52.9° | 71.2° |
| C2 | N1 | C3 | C17 | 179.8° | 179.8° |
| C2 | N1 | C3 | C4 | 37.1° | 64.5° |
| C2 | N1 | C17 | O1 | 179.8° | 175.0° |
| C2 | N1 | C17 | N2 | 0.9° | 4.9° |
| N1 | C2 | H22 | H23 | 117.5° | 119.9° |
| C2 | N1 | C3 | H31 | 158.5° | 55.0° |
| C2 | N1 | C3 | H32 | 84.3° | 175.9° |
| N1 | C3 | C4 | H31 | 121.4° | 119.6° |
| N1 | C3 | C4 | H32 | 121.4° | 119.7° |
| N1 | C3 | C4 | C5 | 40.9° | 47.3° |
| C3 | N1 | C17 | O1 | 0.4° | 5.2° |
| C3 | N1 | C17 | N2 | 178.8° | 174.8° |
| N1 | C3 | C4 | H41 | 79.2° | 72.8° |
| N1 | C3 | C4 | H42 | 161.1° | 167.9° |
| C3 | N1 | C2 | H22 | 133.0° | 164.3° |
| C3 | N1 | C2 | H23 | 108.6° | 75.7° |
| N1 | C3 | H31 | H32 | 115.5° | 120.8° |
| C17 | N1 | C3 | C4 | 143.1° | 115.7° |
| N1 | C17 | O1 | N2 | 179.3° | 180.0° |
| N1 | C17 | N2 | C18 | 180.0° | 175.0° |
| C17 | N1 | C2 | H22 | 47.3° | 15.9° |
| C17 | N1 | C2 | H23 | 71.2° | 104.0° |
| C17 | N1 | C3 | H31 | 21.8° | 124.7° |
| C17 | N1 | C3 | H32 | 95.4° | 3.9° |
| N1 | C17 | N2 | H21 | 0.0° | 5.0° |
| C3 | C4 | C5 | H41 | 120.1° | 119.9° |
| C3 | C4 | C5 | H42 | 120.1° | 120.8° |
| C3 | C4 | C5 | C6 | 159.1° | 160.9° |
| C3 | C4 | H41 | H42 | 119.7° | 119.5° |
| C4 | C3 | H31 | H32 | 115.5° | 120.8° |
| C4 | C5 | C6 | C7 | 179.1° | 179.6° |
| C4 | C5 | C6 | C10 | 4.5° | 0.4° |
| C5 | C4 | H41 | H42 | 119.7° | 119.4° |
| C5 | C4 | C3 | H31 | 162.3° | 72.3° |
| C5 | C4 | C3 | H32 | 80.5° | 167.0° |
| C5 | C6 | C7 | C10 | 175.3° | 180.0° |
| C5 | C6 | C7 | C8 | 2.1° | 0.0° |
| C5 | C6 | C10 | C11 | 82.2° | 123.8° |
| C5 | C6 | C10 | C15 | 102.9° | 56.5° |
| C6 | C5 | C4 | H41 | 80.8° | 79.2° |
| C6 | C5 | C4 | H42 | 39.0° | 40.1° |
| C5 | C6 | C7 | H71 | 177.9° | 180.0° |
| C6 | C7 | C8 | H71 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.2° |
| C7 | C6 | C10 | C11 | 92.8° | 56.2° |
| C7 | C6 | C10 | C15 | 82.1° | 123.5° |
| C6 | C7 | C8 | H81 | 179.0° | 179.8° |
| C10 | C6 | C7 | C8 | 177.5° | 180.0° |
| C6 | C10 | C11 | C15 | 175.2° | 179.7° |
| C6 | C10 | C11 | C12 | 177.6° | 180.0° |
| C6 | C10 | C15 | C14 | 177.3° | 180.0° |
| C10 | C6 | C7 | H71 | 2.5° | 0.0° |
| C6 | C10 | C15 | H151 | 2.7° | 0.1° |
| C6 | C10 | C11 | H111 | 2.5° | 0.0° |
| C7 | C8 | C9 | H81 | 180.0° | 180.0° |
| C7 | C8 | C9 | H91 | 180.0° | 180.0° |
| C9 | C8 | C7 | H71 | 179.0° | 179.8° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | C15 | C14 | 2.7° | 0.3° |
| C11 | C10 | C15 | H151 | 177.3° | 179.8° |
| C10 | C11 | C12 | H121 | 179.0° | 180.0° |
| C15 | C10 | C11 | C12 | 2.4° | 0.3° |
| C10 | C15 | C14 | C13 | 1.7° | 0.1° |
| C10 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | C10 | C11 | H111 | 177.7° | 179.7° |
| C10 | C15 | C14 | H141 | 178.3° | 179.7° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C13 | C16 | 179.9° | 180.0° |
| C12 | C13 | C14 | C16 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.2° |
| C12 | C13 | C16 | F1 | 80.4° | 89.7° |
| C12 | C13 | C16 | F2 | 35.9° | 30.3° |
| C12 | C13 | C16 | F3 | 158.5° | 150.3° |
| C13 | C12 | C11 | H111 | 179.0° | 180.0° |
| C12 | C13 | C14 | H141 | 179.6° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C14 | C13 | C16 | F1 | 99.5° | 90.0° |
| C14 | C13 | C16 | F2 | 144.2° | 150.0° |
| C14 | C13 | C16 | F3 | 21.7° | 30.0° |
| C13 | C14 | C15 | H151 | 178.3° | 180.0° |
| C14 | C13 | C12 | H121 | 179.9° | 179.7° |
| C16 | C13 | C14 | C15 | 179.7° | 180.0° |
| C13 | C16 | F1 | F2 | 118.3° | 120.0° |
| C13 | C16 | F1 | F3 | 120.5° | 120.0° |
| C13 | C16 | F2 | F3 | 121.4° | 120.1° |
| C16 | C13 | C12 | H121 | 0.1° | 0.0° |
| C16 | C13 | C14 | H141 | 0.3° | 0.3° |
| F1 | C16 | F2 | F3 | 120.6° | 119.9° |
| O1 | C17 | N2 | C18 | 0.7° | 5.0° |
| O1 | C17 | N2 | H21 | 179.3° | 175.0° |
| C17 | N2 | C18 | H21 | 180.0° | 180.0° |
| C17 | N2 | C18 | C19 | 68.0° | 155.0° |
| C17 | N2 | C18 | C20 | 169.0° | 85.0° |
| C17 | N2 | C18 | H181 | 50.4° | 35.0° |
| N2 | C18 | C19 | C20 | 122.7° | 120.0° |
| N2 | C18 | C19 | H181 | 119.0° | 120.0° |
| N2 | C18 | C20 | H181 | 119.0° | 120.0° |
| N2 | C18 | C19 | C21 | 15.6° | 140.0° |
| N2 | C18 | C19 | C25 | 163.2° | 40.0° |
| N2 | C18 | C20 | H202 | 180.0° | 60.0° |
| N2 | C18 | C20 | H203 | 60.0° | 180.0° |
| N2 | C18 | C20 | H201 | 60.0° | 60.0° |
| C19 | C18 | C20 | H181 | 118.2° | 120.0° |
| C18 | C19 | C21 | C25 | 178.8° | 180.0° |
| C18 | C19 | C21 | C22 | 179.1° | 180.0° |
| C18 | C19 | C25 | C24 | 179.5° | 179.4° |
| C19 | C18 | C20 | H202 | 57.2° | 60.0° |
| C19 | C18 | C20 | H203 | 177.2° | 59.9° |
| C19 | C18 | C20 | H201 | 62.8° | 180.0° |
| C18 | C19 | C21 | H211 | 0.9° | 0.2° |
| C18 | C19 | C25 | H251 | 0.5° | 0.3° |
| C19 | C18 | N2 | H21 | 112.0° | 25.0° |
| C20 | C18 | C19 | C21 | 107.1° | 100.0° |
| C20 | C18 | C19 | C25 | 74.1° | 80.0° |
| C18 | C20 | H202 | H203 | 120.0° | 119.9° |
| C18 | C20 | H202 | H201 | 120.0° | 120.0° |
| C18 | C20 | H203 | H201 | 120.0° | 120.0° |
| C20 | C18 | N2 | H21 | 11.0° | 95.0° |
| C19 | C21 | C22 | H211 | 180.0° | 179.7° |
| C19 | C21 | C22 | C23 | 0.2° | 0.3° |
| C21 | C19 | C25 | C24 | 0.7° | 0.5° |
| C19 | C21 | C22 | H221 | 179.9° | 179.8° |
| C21 | C19 | C18 | H181 | 134.6° | 20.0° |
| C21 | C19 | C25 | H251 | 179.3° | 179.7° |
| C25 | C19 | C21 | C22 | 0.3° | 0.0° |
| C19 | C25 | C24 | C23 | 0.7° | 0.9° |
| C19 | C25 | C24 | H251 | 180.0° | 179.1° |
| C25 | C19 | C21 | H211 | 179.7° | 179.8° |
| C19 | C25 | C24 | H241 | 179.3° | 180.0° |
| C25 | C19 | C18 | H181 | 44.2° | 160.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H231 | 179.8° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.6° |
| C23 | C22 | C21 | H211 | 179.8° | 180.0° |
| C22 | C23 | C24 | H241 | 179.8° | 179.8° |
| C23 | C24 | C25 | H241 | 180.0° | 179.1° |
| C24 | C23 | C22 | H221 | 179.8° | 179.9° |
| C23 | C24 | C25 | H251 | 179.3° | 180.0° |
| C25 | C24 | C23 | H231 | 179.8° | 179.5° |
| H41 | C4 | C3 | H31 | 42.2° | 167.7° |
| H41 | C4 | C3 | H32 | 159.4° | 46.9° |
| H42 | C4 | C3 | H31 | 77.6° | 48.4° |
| H42 | C4 | C3 | H32 | 39.6° | 72.4° |
| H71 | C7 | C8 | H81 | 1.0° | 0.2° |
| H81 | C8 | C9 | H91 | 0.0° | 0.0° |
| H151 | C15 | C14 | H141 | 1.7° | 0.2° |
| H202 | C20 | H203 | H201 | 120.0° | 120.1° |
| H202 | C20 | C18 | H181 | 61.0° | 180.0° |
| H203 | C20 | C18 | H181 | 59.0° | 60.0° |
| H201 | C20 | C18 | H181 | 179.0° | 60.0° |
| H211 | C21 | C22 | H221 | 0.1° | 0.0° |
| H221 | C22 | C23 | H231 | 0.2° | 0.0° |
| H241 | C24 | C23 | H231 | 0.2° | 0.3° |
| H241 | C24 | C25 | H251 | 0.7° | 0.9° |
| H111 | C11 | C12 | H121 | 1.0° | 0.0° |
| H181 | C18 | N2 | H21 | 129.5° | 144.9° |
