CQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.44Å | Aromatic |
| C1 | CL | sing | 1.74Å | 1.71Å | |
| C2 | C3 | sing | 1.36Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.42Å | 1.46Å | Aromatic |
| C4 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.46Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.49Å | |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | N1 | doub | 1.31Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| N2 | C10 | sing | 1.40Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.39Å | 1.47Å | Aromatic |
| C13 | O | sing | 1.36Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C16 | N3 | sing | 1.47Å | 1.45Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| N3 | C17 | sing | 1.47Å | 1.44Å | |
| N3 | C19 | sing | 1.47Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.6° | 121.0° |
| C2 | C1 | CL | 121.7° | 119.5° |
| C1 | C2 | C3 | 119.8° | 120.8° |
| C1 | C2 | H2 | 120.1° | 119.6° |
| C6 | C1 | CL | 117.7° | 119.5° |
| C1 | C6 | C5 | 120.1° | 119.8° |
| C1 | C6 | H6 | 119.8° | 120.2° |
| C3 | C2 | H2 | 120.1° | 119.6° |
| C2 | C3 | C4 | 120.0° | 119.7° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| C4 | C3 | H3 | 120.1° | 120.1° |
| C3 | C4 | C5 | 119.6° | 119.7° |
| C3 | C4 | C7 | 122.3° | 121.4° |
| C5 | C4 | C7 | 118.1° | 118.9° |
| C4 | C5 | C6 | 119.9° | 119.0° |
| C4 | C5 | N1 | 121.9° | 119.9° |
| C4 | C7 | C8 | 118.2° | 117.9° |
| C4 | C7 | N2 | 120.3° | 121.0° |
| C6 | C5 | N1 | 118.2° | 121.0° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C5 | N1 | C9 | 120.1° | 121.7° |
| C8 | C7 | N2 | 121.5° | 121.0° |
| C7 | C8 | C9 | 119.9° | 119.6° |
| C7 | C8 | H8 | 121.2° | 120.2° |
| C7 | N2 | C10 | 120.2° | 120.0° |
| C7 | N2 | HN2 | 108.4° | 120.0° |
| C9 | C8 | H8 | 118.9° | 120.2° |
| C8 | C9 | N1 | 121.8° | 121.9° |
| C8 | C9 | H9 | 120.7° | 119.0° |
| N1 | C9 | H9 | 117.5° | 119.1° |
| C10 | N2 | HN2 | 108.3° | 120.0° |
| N2 | C10 | C11 | 117.5° | 120.0° |
| N2 | C10 | C15 | 123.3° | 120.0° |
| C11 | C10 | C15 | 119.2° | 120.0° |
| C10 | C11 | C12 | 119.1° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C10 | C15 | C14 | 122.8° | 120.0° |
| C10 | C15 | H15 | 119.1° | 120.0° |
| C12 | C11 | H11 | 120.5° | 120.0° |
| C11 | C12 | C13 | 121.9° | 120.0° |
| C11 | C12 | H12 | 118.8° | 120.0° |
| C13 | C12 | H12 | 119.3° | 120.0° |
| C12 | C13 | C14 | 118.4° | 120.0° |
| C12 | C13 | O | 117.4° | 120.0° |
| C14 | C13 | O | 124.2° | 120.0° |
| C13 | C14 | C15 | 118.6° | 120.0° |
| C13 | C14 | C16 | 105.5° | 120.0° |
| C13 | O | HO | 117.4° | 106.8° |
| C15 | C14 | C16 | 135.7° | 120.0° |
| C14 | C15 | H15 | 118.1° | 120.0° |
| C14 | C16 | N3 | 131.4° | 109.5° |
| C14 | C16 | H161 | 104.6° | 109.4° |
| C14 | C16 | H162 | 104.6° | 109.5° |
| N3 | C16 | H161 | 104.6° | 109.5° |
| N3 | C16 | H162 | 104.6° | 109.5° |
| C16 | N3 | C17 | 94.6° | 106.7° |
| C16 | N3 | C19 | 101.9° | 106.7° |
| H161 | C16 | H162 | 104.4° | 109.5° |
| C17 | N3 | C19 | 112.6° | 106.7° |
| N3 | C17 | C18 | 146.4° | 109.5° |
| N3 | C17 | H171 | 99.9° | 109.5° |
| N3 | C17 | H172 | 99.9° | 109.5° |
| N3 | C19 | C20 | 156.3° | 109.5° |
| N3 | C19 | H191 | 96.9° | 109.5° |
| N3 | C19 | H192 | 96.9° | 109.4° |
| C18 | C17 | H171 | 99.9° | 109.5° |
| C18 | C17 | H172 | 99.9° | 109.4° |
| C17 | C18 | H181 | 146.4° | 109.4° |
| C17 | C18 | H182 | 99.9° | 109.5° |
| C17 | C18 | H183 | 99.9° | 109.5° |
| H171 | C17 | H172 | 107.1° | 109.5° |
| H181 | C18 | H182 | 99.9° | 109.5° |
| H181 | C18 | H183 | 99.8° | 109.5° |
| H182 | C18 | H183 | 107.1° | 109.4° |
| C20 | C19 | H191 | 96.9° | 109.5° |
| C20 | C19 | H192 | 96.9° | 109.5° |
| C19 | C20 | H201 | 156.2° | 109.5° |
| C19 | C20 | H202 | 96.9° | 109.5° |
| C19 | C20 | H203 | 96.9° | 109.5° |
| H191 | C19 | H192 | 108.3° | 109.6° |
| H201 | C20 | H202 | 97.0° | 109.4° |
| H201 | C20 | H203 | 96.9° | 109.5° |
| H202 | C20 | H203 | 108.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | CL | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.3° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | N1 | 179.4° | 180.0° |
| CL | C1 | C2 | C3 | 179.6° | 180.0° |
| CL | C1 | C2 | H2 | 0.4° | 0.0° |
| CL | C1 | C6 | C5 | 179.5° | 180.0° |
| CL | C1 | C6 | H6 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C2 | C3 | C4 | C7 | 179.4° | 179.7° |
| H2 | C2 | C3 | C4 | 179.7° | 179.7° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | C7 | 179.8° | 179.1° |
| C3 | C4 | C5 | C6 | 0.2° | 0.5° |
| C3 | C4 | C5 | N1 | 179.6° | 179.7° |
| C3 | C4 | C7 | C8 | 179.8° | 179.7° |
| C3 | C4 | C7 | N2 | 0.3° | 0.6° |
| H3 | C3 | C4 | C5 | 179.7° | 179.8° |
| H3 | C3 | C4 | C7 | 0.6° | 0.7° |
| C4 | C5 | C6 | N1 | 179.4° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C7 | C8 | 0.0° | 0.6° |
| C5 | C4 | C7 | N2 | 180.0° | 179.7° |
| C4 | C5 | N1 | C9 | 0.1° | 0.2° |
| C7 | C4 | C5 | C6 | 179.5° | 179.7° |
| C7 | C4 | C5 | N1 | 0.2° | 0.6° |
| C4 | C7 | C8 | N2 | 179.9° | 179.8° |
| C4 | C7 | C8 | C9 | 0.3° | 0.3° |
| C4 | C7 | C8 | H8 | 179.7° | 179.8° |
| C4 | C7 | N2 | C10 | 156.5° | 172.6° |
| C4 | C7 | N2 | HN2 | 31.2° | 7.4° |
| C6 | C5 | N1 | C9 | 179.5° | 180.0° |
| N1 | C5 | C6 | H6 | 0.6° | 0.1° |
| C5 | N1 | C9 | C8 | 0.2° | 0.1° |
| C5 | N1 | C9 | H9 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 0.4° | 0.1° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C8 | C7 | N2 | C10 | 23.6° | 7.7° |
| C8 | C7 | N2 | HN2 | 148.8° | 172.3° |
| N2 | C7 | C8 | C9 | 179.8° | 180.0° |
| N2 | C7 | C8 | H8 | 0.3° | 0.0° |
| C7 | N2 | C10 | HN2 | 125.3° | 180.0° |
| C7 | N2 | C10 | C11 | 108.2° | 41.3° |
| C7 | N2 | C10 | C15 | 74.5° | 138.7° |
| C8 | C9 | N1 | H9 | 180.0° | 179.9° |
| H8 | C8 | C9 | N1 | 179.6° | 179.9° |
| H8 | C8 | C9 | H9 | 0.4° | 0.0° |
| N2 | C10 | C11 | C15 | 177.5° | 179.9° |
| N2 | C10 | C11 | C12 | 176.9° | 180.0° |
| N2 | C10 | C11 | H11 | 3.0° | 0.0° |
| N2 | C10 | C15 | C14 | 178.1° | 180.0° |
| N2 | C10 | C15 | H15 | 1.9° | 0.0° |
| HN2 | N2 | C10 | C11 | 17.1° | 138.7° |
| HN2 | N2 | C10 | C15 | 160.3° | 41.3° |
| C10 | C11 | C12 | H11 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.2° |
| C10 | C11 | C12 | H12 | 179.2° | 180.0° |
| C11 | C10 | C15 | C14 | 0.7° | 0.0° |
| C11 | C10 | C15 | H15 | 179.2° | 179.9° |
| C15 | C10 | C11 | C12 | 0.6° | 0.1° |
| C15 | C10 | C11 | H11 | 179.5° | 180.0° |
| C10 | C15 | C14 | C13 | 1.8° | 0.2° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C15 | C14 | C16 | 172.1° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.4° |
| C11 | C12 | C13 | O | 179.2° | 180.0° |
| H11 | C11 | C12 | C13 | 179.3° | 179.8° |
| H11 | C11 | C12 | H12 | 0.7° | 0.1° |
| C12 | C13 | C14 | O | 179.5° | 179.5° |
| C12 | C13 | C14 | C15 | 1.6° | 0.5° |
| C12 | C13 | C14 | C16 | 174.0° | 179.8° |
| C12 | C13 | O | HO | 179.9° | 90.0° |
| H12 | C12 | C13 | C14 | 179.7° | 179.7° |
| H12 | C12 | C13 | O | 0.7° | 0.2° |
| C13 | C14 | C15 | C16 | 173.9° | 179.7° |
| C13 | C14 | C15 | H15 | 178.1° | 179.8° |
| C14 | C13 | O | HO | 0.4° | 90.5° |
| C13 | C14 | C16 | N3 | 97.4° | 75.3° |
| C13 | C14 | C16 | H161 | 137.3° | 164.7° |
| C13 | C14 | C16 | H162 | 27.9° | 44.7° |
| O | C13 | C14 | C15 | 177.9° | 180.0° |
| O | C13 | C14 | C16 | 6.4° | 0.3° |
| C15 | C14 | C16 | N3 | 77.1° | 104.9° |
| C15 | C14 | C16 | H161 | 48.2° | 15.0° |
| C15 | C14 | C16 | H162 | 157.7° | 135.0° |
| C16 | C14 | C15 | H15 | 7.9° | 0.1° |
| C14 | C16 | N3 | H161 | 125.3° | 119.9° |
| C14 | C16 | N3 | H162 | 125.3° | 120.0° |
| C14 | C16 | H161 | H162 | 109.6° | 120.0° |
| C14 | C16 | N3 | C17 | 119.0° | 171.6° |
| C14 | C16 | N3 | C19 | 126.8° | 74.6° |
| N3 | C16 | H161 | H162 | 109.6° | 120.0° |
| C16 | N3 | C17 | C19 | 104.9° | 113.8° |
| C16 | N3 | C17 | C18 | 89.3° | 82.9° |
| C16 | N3 | C17 | H171 | 35.9° | 157.1° |
| C16 | N3 | C17 | H172 | 145.4° | 37.1° |
| C16 | N3 | C19 | C20 | 80.2° | 170.0° |
| C16 | N3 | C19 | H191 | 45.1° | 70.0° |
| C16 | N3 | C19 | H192 | 154.5° | 50.1° |
| H161 | C16 | N3 | C17 | 115.8° | 68.4° |
| H161 | C16 | N3 | C19 | 1.5° | 45.3° |
| H162 | C16 | N3 | C17 | 6.3° | 51.6° |
| H162 | C16 | N3 | C19 | 107.9° | 165.4° |
| N3 | C17 | C18 | H171 | 125.2° | 120.0° |
| N3 | C17 | C18 | H172 | 125.3° | 120.0° |
| N3 | C17 | H171 | H172 | 103.7° | 120.0° |
| N3 | C17 | C18 | H181 | 179.9° | 59.2° |
| N3 | C17 | C18 | H182 | 54.7° | 179.2° |
| N3 | C17 | C18 | H183 | 54.8° | 60.8° |
| C17 | N3 | C19 | C20 | 179.7° | 76.2° |
| C17 | N3 | C19 | H191 | 55.0° | 43.8° |
| C17 | N3 | C19 | H192 | 54.4° | 163.8° |
| C19 | N3 | C17 | C18 | 15.6° | 163.4° |
| C19 | N3 | C17 | H171 | 140.8° | 43.3° |
| C19 | N3 | C17 | H172 | 109.7° | 76.7° |
| N3 | C19 | C20 | H191 | 125.2° | 120.0° |
| N3 | C19 | C20 | H192 | 125.3° | 119.9° |
| N3 | C19 | H191 | H192 | 99.7° | 120.0° |
| N3 | C19 | C20 | H201 | 179.9° | 60.0° |
| N3 | C19 | C20 | H202 | 54.7° | 60.0° |
| N3 | C19 | C20 | H203 | 54.7° | 180.0° |
| C18 | C17 | H171 | H172 | 103.6° | 120.0° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.2° | 120.0° |
| C17 | C18 | H182 | H183 | 103.7° | 120.0° |
| H171 | C17 | C18 | H181 | 54.7° | 179.2° |
| H171 | C17 | C18 | H182 | 180.0° | 60.7° |
| H171 | C17 | C18 | H183 | 70.5° | 59.2° |
| H172 | C17 | C18 | H181 | 54.8° | 60.8° |
| H172 | C17 | C18 | H182 | 70.6° | 59.3° |
| H172 | C17 | C18 | H183 | 179.9° | 179.2° |
| H181 | C18 | H182 | H183 | 103.6° | 120.0° |
| C20 | C19 | H191 | H192 | 99.7° | 120.0° |
| C19 | C20 | H201 | H202 | 125.4° | 120.0° |
| C19 | C20 | H201 | H203 | 125.1° | 120.0° |
| C19 | C20 | H202 | H203 | 99.6° | 120.0° |
| H191 | C19 | C20 | H201 | 54.7° | 179.9° |
| H191 | C19 | C20 | H202 | 180.0° | 60.0° |
| H191 | C19 | C20 | H203 | 70.5° | 60.1° |
| H192 | C19 | C20 | H201 | 54.8° | 60.0° |
| H192 | C19 | C20 | H202 | 70.6° | 179.9° |
| H192 | C19 | C20 | H203 | 179.9° | 60.0° |
| H201 | C20 | H202 | H203 | 99.7° | 120.0° |
