CQ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C12 | sing | 1.74Å | 1.74Å | |
| C12 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C7 | sing | 1.39Å | 1.42Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | O | doub | 1.22Å | 1.27Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C11 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.38Å | |
| N3 | C13 | sing | 1.46Å | 1.46Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| N3 | HA | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C12 | C8 | 119.4° | 120.4° |
| CL | C12 | C11 | 118.9° | 120.4° |
| C8 | C12 | C11 | 121.3° | 119.2° |
| C12 | C8 | N1 | 119.5° | 120.8° |
| C12 | C8 | C9 | 116.2° | 118.3° |
| C12 | C11 | N2 | 121.7° | 121.0° |
| C12 | C11 | H11 | 119.1° | 119.5° |
| N1 | C8 | C9 | 124.2° | 120.8° |
| C8 | N1 | C7 | 126.6° | 120.0° |
| C8 | N1 | H1 | 116.7° | 120.0° |
| C8 | C9 | C10 | 118.9° | 119.0° |
| C8 | C9 | H9 | 120.6° | 120.4° |
| N1 | C7 | C6 | 122.0° | 120.2° |
| N1 | C7 | C2 | 117.9° | 120.2° |
| C7 | N1 | H1 | 116.7° | 120.0° |
| C6 | C7 | C2 | 120.0° | 119.7° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C7 | C2 | C3 | 120.2° | 119.6° |
| C7 | C2 | C1 | 120.5° | 120.2° |
| C6 | C5 | C4 | 120.6° | 120.5° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.7° | 119.8° |
| C5 | C4 | C3 | 119.6° | 120.3° |
| C4 | C5 | H5 | 119.7° | 119.8° |
| C5 | C4 | H4 | 120.2° | 119.8° |
| C4 | C3 | C2 | 119.3° | 119.9° |
| C3 | C4 | H4 | 120.2° | 119.8° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C2 | C1 | 119.1° | 120.2° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C1 | O | 121.0° | 120.0° |
| C2 | C1 | N | 115.0° | 120.0° |
| O | C1 | N | 123.9° | 120.0° |
| C1 | N | C | 121.7° | 120.0° |
| C1 | N | H | 119.1° | 120.0° |
| C | N | H | 119.2° | 120.0° |
| N | C | HC1 | 109.5° | 109.5° |
| N | C | HC2 | 109.5° | 109.4° |
| N | C | HC3 | 109.5° | 109.5° |
| C11 | N2 | C10 | 118.6° | 121.8° |
| N2 | C11 | H11 | 119.2° | 119.5° |
| N2 | C10 | C9 | 122.5° | 120.7° |
| N2 | C10 | N3 | 117.6° | 119.7° |
| C9 | C10 | N3 | 119.7° | 119.6° |
| C10 | C9 | H9 | 120.5° | 120.5° |
| C10 | N3 | C13 | 125.7° | 120.0° |
| C10 | N3 | HA | 105.3° | 120.0° |
| N3 | C13 | C17 | 109.9° | 109.5° |
| N3 | C13 | C14 | 111.5° | 109.6° |
| C13 | N3 | HA | 105.3° | 120.0° |
| N3 | C13 | H13 | 109.1° | 109.5° |
| C17 | C13 | C14 | 109.8° | 109.0° |
| C13 | C17 | C16 | 108.2° | 109.1° |
| C17 | C13 | H13 | 108.2° | 109.5° |
| C13 | C17 | H171 | 109.8° | 109.6° |
| C13 | C17 | H172 | 109.8° | 109.6° |
| C13 | C14 | C15 | 108.8° | 109.2° |
| C14 | C13 | H13 | 108.3° | 109.7° |
| C13 | C14 | H141 | 109.6° | 109.5° |
| C13 | C14 | H142 | 109.6° | 109.5° |
| C17 | C16 | O1 | 111.1° | 109.4° |
| C16 | C17 | H171 | 109.8° | 109.5° |
| C16 | C17 | H172 | 109.8° | 109.5° |
| C17 | C16 | H161 | 109.1° | 109.5° |
| C17 | C16 | H162 | 109.1° | 109.5° |
| C16 | O1 | C15 | 109.9° | 114.1° |
| O1 | C16 | H161 | 109.1° | 109.5° |
| O1 | C16 | H162 | 109.0° | 109.5° |
| O1 | C15 | C14 | 111.5° | 109.4° |
| O1 | C15 | H151 | 109.0° | 109.5° |
| O1 | C15 | H152 | 109.0° | 109.5° |
| C15 | C14 | H141 | 109.6° | 109.5° |
| C15 | C14 | H142 | 109.6° | 109.6° |
| C14 | C15 | H151 | 109.0° | 109.4° |
| C14 | C15 | H152 | 109.0° | 109.5° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.6° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C12 | C8 | C11 | 173.0° | 179.8° |
| CL | C12 | C8 | N1 | 2.6° | 0.1° |
| CL | C12 | C8 | C9 | 179.0° | 180.0° |
| CL | C12 | C11 | N2 | 177.7° | 180.0° |
| CL | C12 | C11 | H11 | 2.3° | 0.0° |
| C12 | C8 | N1 | C9 | 178.2° | 179.9° |
| C12 | C8 | N1 | C7 | 179.9° | 175.7° |
| C8 | C12 | C11 | N2 | 9.3° | 0.2° |
| C12 | C8 | C9 | C10 | 3.6° | 0.0° |
| C8 | C12 | C11 | H11 | 170.7° | 179.8° |
| C12 | C8 | N1 | H1 | 0.1° | 4.3° |
| C12 | C8 | C9 | H9 | 176.4° | 179.9° |
| C11 | C12 | C8 | N1 | 175.6° | 179.7° |
| C11 | C12 | C8 | C9 | 6.1° | 0.2° |
| C12 | C11 | N2 | H11 | 180.0° | 180.0° |
| C12 | C11 | N2 | C10 | 9.6° | 0.0° |
| C8 | N1 | C7 | H1 | 180.0° | 180.0° |
| C8 | N1 | C7 | C6 | 48.5° | 102.7° |
| C8 | N1 | C7 | C2 | 134.5° | 77.0° |
| N1 | C8 | C9 | C10 | 178.1° | 180.0° |
| N1 | C8 | C9 | H9 | 1.9° | 0.0° |
| C9 | C8 | N1 | C7 | 1.9° | 4.3° |
| C8 | C9 | C10 | N2 | 4.3° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 179.1° | 180.0° |
| C9 | C8 | N1 | H1 | 178.1° | 175.8° |
| N1 | C7 | C6 | C2 | 176.9° | 179.8° |
| N1 | C7 | C6 | C5 | 177.6° | 180.0° |
| N1 | C7 | C2 | C3 | 178.5° | 179.7° |
| N1 | C7 | C2 | C1 | 5.3° | 0.1° |
| N1 | C7 | C6 | H6 | 2.4° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C2 | C3 | 1.5° | 0.5° |
| C6 | C7 | C2 | C1 | 177.7° | 179.7° |
| C6 | C7 | N1 | H1 | 131.5° | 77.2° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | C7 | C6 | C5 | 0.7° | 0.3° |
| C7 | C2 | C3 | C4 | 1.5° | 0.5° |
| C7 | C2 | C3 | C1 | 176.2° | 179.8° |
| C7 | C2 | C1 | O | 45.2° | 6.3° |
| C7 | C2 | C1 | N | 132.2° | 173.8° |
| C2 | C7 | N1 | H1 | 45.5° | 103.0° |
| C2 | C7 | C6 | H6 | 179.3° | 179.8° |
| C7 | C2 | C3 | H3 | 178.5° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.7° | 0.3° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 177.8° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 138.6° | 173.5° |
| C3 | C2 | C1 | N | 44.1° | 6.4° |
| C2 | C3 | C4 | H4 | 179.3° | 179.8° |
| C2 | C1 | O | N | 177.1° | 179.9° |
| C2 | C1 | N | C | 178.5° | 180.0° |
| C1 | C2 | C3 | H3 | 2.2° | 0.1° |
| C2 | C1 | N | H | 1.5° | 0.1° |
| O | C1 | N | C | 4.2° | 0.1° |
| O | C1 | N | H | 175.8° | 180.0° |
| C1 | N | C | H | 180.0° | 180.0° |
| C1 | N | C | HC1 | 180.0° | 60.0° |
| C1 | N | C | HC2 | 60.0° | 180.0° |
| C1 | N | C | HC3 | 60.0° | 60.0° |
| N | C | HC1 | HC2 | 120.0° | 119.9° |
| N | C | HC1 | HC3 | 120.0° | 120.0° |
| N | C | HC2 | HC3 | 120.0° | 120.0° |
| C11 | N2 | C10 | C9 | 7.2° | 0.3° |
| C11 | N2 | C10 | N3 | 177.9° | 180.0° |
| N2 | C10 | C9 | N3 | 174.8° | 179.6° |
| N2 | C10 | N3 | C13 | 168.6° | 180.0° |
| C10 | N2 | C11 | H11 | 170.4° | 180.0° |
| N2 | C10 | C9 | H9 | 175.6° | 179.7° |
| N2 | C10 | N3 | HA | 69.2° | 0.0° |
| C9 | C10 | N3 | C13 | 16.3° | 0.3° |
| C9 | C10 | N3 | HA | 105.8° | 179.7° |
| C10 | N3 | C13 | HA | 122.2° | 180.0° |
| C10 | N3 | C13 | C17 | 70.3° | 155.0° |
| C10 | N3 | C13 | C14 | 167.7° | 85.5° |
| N3 | C10 | C9 | H9 | 0.8° | 0.0° |
| C10 | N3 | C13 | H13 | 48.2° | 34.8° |
| N3 | C13 | C17 | C14 | 123.0° | 119.9° |
| N3 | C13 | C17 | H13 | 119.1° | 120.1° |
| N3 | C13 | C14 | H13 | 120.0° | 120.2° |
| N3 | C13 | C17 | C16 | 179.7° | 176.9° |
| N3 | C13 | C14 | C15 | 177.4° | 176.9° |
| N3 | C13 | C17 | H171 | 59.9° | 57.0° |
| N3 | C13 | C17 | H172 | 60.5° | 63.3° |
| N3 | C13 | C14 | H141 | 62.7° | 63.3° |
| N3 | C13 | C14 | H142 | 57.5° | 56.9° |
| C17 | C13 | C14 | H13 | 118.0° | 119.9° |
| C13 | C17 | C16 | H171 | 119.8° | 119.9° |
| C13 | C17 | C16 | H172 | 119.8° | 119.9° |
| C13 | C17 | C16 | O1 | 60.6° | 57.7° |
| C17 | C13 | C14 | C15 | 55.4° | 57.0° |
| C17 | C13 | N3 | HA | 167.5° | 25.0° |
| C13 | C17 | H171 | H172 | 120.6° | 120.2° |
| C17 | C13 | C14 | H141 | 175.3° | 176.9° |
| C17 | C13 | C14 | H142 | 64.5° | 62.9° |
| C13 | C17 | C16 | H161 | 179.2° | 177.6° |
| C13 | C17 | C16 | H162 | 59.6° | 62.4° |
| C14 | C13 | C17 | C16 | 56.7° | 57.0° |
| C13 | C14 | C15 | O1 | 57.4° | 57.7° |
| C13 | C14 | C15 | H141 | 119.9° | 119.8° |
| C13 | C14 | C15 | H142 | 119.9° | 119.9° |
| C14 | C13 | N3 | HA | 45.5° | 94.5° |
| C14 | C13 | C17 | H171 | 63.1° | 62.9° |
| C14 | C13 | C17 | H172 | 176.5° | 176.9° |
| C13 | C14 | H141 | H142 | 120.3° | 120.1° |
| C13 | C14 | C15 | H151 | 177.7° | 177.6° |
| C13 | C14 | C15 | H152 | 62.9° | 62.4° |
| C17 | C16 | O1 | H161 | 120.2° | 119.9° |
| C17 | C16 | O1 | H162 | 120.2° | 120.1° |
| C17 | C16 | O1 | C15 | 62.7° | 61.2° |
| C16 | C17 | C13 | H13 | 61.3° | 63.0° |
| C16 | C17 | H171 | H172 | 120.6° | 120.1° |
| C17 | C16 | H161 | H162 | 119.3° | 120.0° |
| C16 | O1 | C15 | C14 | 61.1° | 61.2° |
| O1 | C16 | C17 | H171 | 59.2° | 62.3° |
| O1 | C16 | C17 | H172 | 179.6° | 177.6° |
| O1 | C16 | H161 | H162 | 119.3° | 120.0° |
| C16 | O1 | C15 | H151 | 178.6° | 178.9° |
| C16 | O1 | C15 | H152 | 59.2° | 58.8° |
| O1 | C15 | C14 | H151 | 120.3° | 120.0° |
| O1 | C15 | C14 | H152 | 120.3° | 120.0° |
| O1 | C15 | C14 | H141 | 177.3° | 177.5° |
| O1 | C15 | C14 | H142 | 62.5° | 62.3° |
| C15 | O1 | C16 | H161 | 177.1° | 178.9° |
| C15 | O1 | C16 | H162 | 57.5° | 58.9° |
| O1 | C15 | H151 | H152 | 119.1° | 120.1° |
| C15 | C14 | C13 | H13 | 62.6° | 62.9° |
| C15 | C14 | H141 | H142 | 120.3° | 120.2° |
| C14 | C15 | H151 | H152 | 119.1° | 120.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
| H4 | C4 | C3 | H3 | 0.8° | 0.0° |
| H | N | C | HC1 | 0.0° | 120.0° |
| H | N | C | HC2 | 120.0° | 0.0° |
| H | N | C | HC3 | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 119.9° | 120.0° |
| HA | N3 | C13 | H13 | 74.0° | 145.2° |
| H13 | C13 | C17 | H171 | 178.9° | 177.1° |
| H13 | C13 | C17 | H172 | 58.5° | 56.9° |
| H13 | C13 | C14 | H141 | 57.3° | 57.0° |
| H13 | C13 | C14 | H142 | 177.5° | 177.1° |
| H171 | C17 | C16 | H161 | 61.0° | 57.7° |
| H171 | C17 | C16 | H162 | 179.4° | 177.6° |
| H172 | C17 | C16 | H161 | 59.4° | 62.5° |
| H172 | C17 | C16 | H162 | 60.2° | 57.5° |
| H141 | C14 | C15 | H151 | 62.3° | 62.5° |
| H141 | C14 | C15 | H152 | 57.0° | 57.5° |
| H142 | C14 | C15 | H151 | 57.8° | 57.7° |
| H142 | C14 | C15 | H152 | 177.2° | 177.7° |
