CLQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C7 | sing | 1.74Å | 1.72Å | |
| N1 | C1 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C9 | sing | 1.34Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.39Å | 1.46Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.42Å | 1.48Å | Aromatic |
| C3 | N2 | sing | 1.39Å | 1.37Å | |
| C4 | C5 | doub | 1.40Å | 1.46Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| N2 | C10 | sing | 1.46Å | 1.50Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C18 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | N3 | sing | 1.47Å | 1.50Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| N3 | C14 | sing | 1.47Å | 1.54Å | |
| N3 | C16 | sing | 1.47Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C7 | C6 | 118.5° | 119.5° |
| CL | C7 | C8 | 119.4° | 119.5° |
| C1 | N1 | C9 | 121.9° | 121.7° |
| N1 | C1 | C2 | 121.6° | 121.8° |
| N1 | C1 | H11 | 117.7° | 119.1° |
| N1 | C9 | C4 | 120.2° | 119.9° |
| N1 | C9 | C8 | 119.4° | 121.0° |
| C2 | C1 | H11 | 120.7° | 119.1° |
| C1 | C2 | C3 | 121.4° | 119.7° |
| C1 | C2 | H21 | 116.7° | 120.1° |
| C3 | C2 | H21 | 122.0° | 120.1° |
| C2 | C3 | C4 | 117.5° | 117.8° |
| C2 | C3 | N2 | 122.7° | 121.1° |
| C4 | C3 | N2 | 119.9° | 121.1° |
| C3 | C4 | C5 | 125.3° | 121.3° |
| C3 | C4 | C9 | 117.4° | 119.0° |
| C3 | N2 | C10 | 127.7° | 120.0° |
| C3 | N2 | HN21 | 105.9° | 119.9° |
| C5 | C4 | C9 | 117.3° | 119.7° |
| C4 | C5 | C6 | 121.5° | 119.6° |
| C4 | C5 | H51 | 121.4° | 120.2° |
| C4 | C9 | C8 | 120.5° | 119.1° |
| C6 | C5 | H51 | 117.1° | 120.2° |
| C5 | C6 | C7 | 119.0° | 120.8° |
| C5 | C6 | H61 | 119.4° | 119.6° |
| C7 | C6 | H61 | 121.6° | 119.6° |
| C6 | C7 | C8 | 122.1° | 121.0° |
| C7 | C8 | C9 | 119.7° | 119.8° |
| C7 | C8 | H81 | 119.6° | 120.1° |
| C9 | C8 | H81 | 120.7° | 120.1° |
| C10 | N2 | HN21 | 105.8° | 120.0° |
| N2 | C10 | C11 | 109.5° | 109.5° |
| N2 | C10 | C18 | 110.3° | 109.4° |
| N2 | C10 | H101 | 110.2° | 109.5° |
| C11 | C10 | C18 | 113.2° | 109.5° |
| C11 | C10 | H101 | 107.2° | 109.5° |
| C10 | C11 | C12 | 116.7° | 109.5° |
| C10 | C11 | H111 | 109.6° | 109.5° |
| C10 | C11 | H112 | 109.6° | 109.5° |
| C18 | C10 | H101 | 106.3° | 109.4° |
| C10 | C18 | H181 | 110.3° | 109.4° |
| C10 | C18 | H182 | 111.9° | 109.5° |
| C10 | C18 | H183 | 111.9° | 109.4° |
| C12 | C11 | H111 | 109.6° | 109.5° |
| C12 | C11 | H112 | 109.6° | 109.4° |
| C11 | C12 | C13 | 109.6° | 109.5° |
| C11 | C12 | H121 | 112.2° | 109.5° |
| C11 | C12 | H122 | 112.2° | 109.4° |
| H111 | C11 | H112 | 100.5° | 109.4° |
| C13 | C12 | H121 | 112.1° | 109.5° |
| C13 | C12 | H122 | 112.2° | 109.5° |
| C12 | C13 | N3 | 113.7° | 109.5° |
| C12 | C13 | H131 | 110.7° | 109.5° |
| C12 | C13 | H132 | 110.7° | 109.4° |
| H121 | C12 | H122 | 98.3° | 109.4° |
| N3 | C13 | H131 | 110.6° | 109.5° |
| N3 | C13 | H132 | 110.6° | 109.5° |
| C13 | N3 | C14 | 112.6° | 106.8° |
| C13 | N3 | C16 | 113.3° | 106.7° |
| H131 | C13 | H132 | 99.7° | 109.5° |
| C14 | N3 | C16 | 117.1° | 106.7° |
| N3 | C14 | C15 | 118.0° | 109.5° |
| N3 | C14 | H141 | 109.1° | 109.4° |
| N3 | C14 | H142 | 109.2° | 109.5° |
| N3 | C16 | C17 | 115.1° | 109.5° |
| N3 | C16 | H161 | 110.1° | 109.5° |
| N3 | C16 | H162 | 110.1° | 109.4° |
| C15 | C14 | H141 | 109.1° | 109.4° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| C14 | C15 | H151 | 118.0° | 109.5° |
| C14 | C15 | H152 | 109.1° | 109.5° |
| C14 | C15 | H153 | 109.1° | 109.4° |
| H141 | C14 | H142 | 101.0° | 109.5° |
| H151 | C15 | H152 | 109.2° | 109.5° |
| H151 | C15 | H153 | 109.1° | 109.5° |
| H152 | C15 | H153 | 101.0° | 109.5° |
| C17 | C16 | H161 | 110.2° | 109.5° |
| C17 | C16 | H162 | 110.2° | 109.4° |
| C16 | C17 | H171 | 115.1° | 109.5° |
| C16 | C17 | H172 | 110.1° | 109.4° |
| C16 | C17 | H173 | 110.1° | 109.4° |
| H161 | C16 | H162 | 100.1° | 109.4° |
| H171 | C17 | H172 | 110.1° | 109.5° |
| H171 | C17 | H173 | 110.2° | 109.5° |
| H172 | C17 | H173 | 100.1° | 109.5° |
| H181 | C18 | H182 | 111.9° | 109.5° |
| H181 | C18 | H183 | 111.9° | 109.5° |
| H182 | C18 | H183 | 98.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C7 | C6 | C5 | 178.7° | 180.0° |
| CL | C7 | C6 | C8 | 179.0° | 180.0° |
| CL | C7 | C6 | H61 | 1.3° | 0.0° |
| CL | C7 | C8 | C9 | 178.8° | 180.0° |
| CL | C7 | C8 | H81 | 1.2° | 0.1° |
| N1 | C1 | C2 | H11 | 180.0° | 179.9° |
| N1 | C1 | C2 | C3 | 1.4° | 0.0° |
| N1 | C1 | C2 | H21 | 178.6° | 180.0° |
| C1 | N1 | C9 | C4 | 0.9° | 0.3° |
| C1 | N1 | C9 | C8 | 179.5° | 180.0° |
| C9 | N1 | C1 | C2 | 0.5° | 0.0° |
| C9 | N1 | C1 | H11 | 179.5° | 180.0° |
| N1 | C9 | C4 | C3 | 1.3° | 0.6° |
| N1 | C9 | C4 | C5 | 179.8° | 179.7° |
| N1 | C9 | C4 | C8 | 179.6° | 179.7° |
| N1 | C9 | C8 | C7 | 179.8° | 179.9° |
| N1 | C9 | C8 | H81 | 0.3° | 0.0° |
| C1 | C2 | C3 | H21 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.3° |
| C1 | C2 | C3 | N2 | 179.8° | 180.0° |
| H11 | C1 | C2 | C3 | 178.6° | 180.0° |
| H11 | C1 | C2 | H21 | 1.4° | 0.0° |
| C2 | C3 | C4 | N2 | 179.3° | 179.7° |
| C2 | C3 | C4 | C5 | 179.2° | 179.7° |
| C2 | C3 | C4 | C9 | 0.5° | 0.6° |
| C2 | C3 | N2 | C10 | 7.7° | 0.1° |
| C2 | C3 | N2 | HN21 | 117.5° | 180.0° |
| H21 | C2 | C3 | C4 | 179.1° | 179.7° |
| H21 | C2 | C3 | N2 | 0.2° | 0.0° |
| C3 | C4 | C5 | C9 | 178.7° | 179.1° |
| C3 | C4 | C5 | C6 | 179.1° | 179.6° |
| C3 | C4 | C5 | H51 | 0.9° | 0.6° |
| C3 | C4 | C9 | C8 | 179.0° | 179.7° |
| C4 | C3 | N2 | C10 | 173.0° | 179.7° |
| C4 | C3 | N2 | HN21 | 61.8° | 0.4° |
| N2 | C3 | C4 | C5 | 0.1° | 0.6° |
| N2 | C3 | C4 | C9 | 178.9° | 179.7° |
| C3 | N2 | C10 | HN21 | 125.2° | 179.9° |
| C3 | N2 | C10 | C11 | 60.6° | 150.0° |
| C3 | N2 | C10 | C18 | 174.2° | 90.0° |
| C3 | N2 | C10 | H101 | 57.1° | 29.9° |
| C4 | C5 | C6 | H51 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.5° | 0.2° |
| C4 | C5 | C6 | H61 | 179.6° | 179.7° |
| C5 | C4 | C9 | C8 | 0.2° | 0.6° |
| C9 | C4 | C5 | C6 | 0.4° | 0.5° |
| C9 | C4 | C5 | H51 | 179.6° | 179.7° |
| C4 | C9 | C8 | C7 | 0.1° | 0.3° |
| C4 | C9 | C8 | H81 | 179.9° | 179.7° |
| C5 | C6 | C7 | H61 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| H51 | C5 | C6 | C7 | 179.5° | 180.0° |
| H51 | C5 | C6 | H61 | 0.5° | 0.1° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H81 | 179.8° | 180.0° |
| H61 | C6 | C7 | C8 | 179.6° | 179.9° |
| C7 | C8 | C9 | H81 | 180.0° | 179.9° |
| N2 | C10 | C11 | C18 | 123.5° | 120.0° |
| N2 | C10 | C11 | H101 | 119.6° | 120.0° |
| N2 | C10 | C18 | H101 | 119.5° | 120.0° |
| N2 | C10 | C11 | C12 | 64.6° | 60.0° |
| N2 | C10 | C11 | H111 | 170.1° | 180.0° |
| N2 | C10 | C11 | H112 | 60.6° | 60.0° |
| N2 | C10 | C18 | H181 | 180.0° | 60.0° |
| N2 | C10 | C18 | H182 | 54.7° | 60.0° |
| N2 | C10 | C18 | H183 | 54.8° | 179.9° |
| HN21 | N2 | C10 | C11 | 174.2° | 30.0° |
| HN21 | N2 | C10 | C18 | 49.0° | 90.1° |
| HN21 | N2 | C10 | H101 | 68.1° | 150.0° |
| C11 | C10 | C18 | H101 | 117.4° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 115.3° | 120.0° |
| C10 | C11 | C12 | C13 | 163.4° | 180.0° |
| C10 | C11 | C12 | H121 | 38.1° | 60.0° |
| C10 | C11 | C12 | H122 | 71.4° | 60.0° |
| C11 | C10 | C18 | H181 | 56.9° | 60.0° |
| C11 | C10 | C18 | H182 | 68.3° | 180.0° |
| C11 | C10 | C18 | H183 | 177.8° | 59.9° |
| C18 | C10 | C11 | C12 | 58.9° | 180.0° |
| C18 | C10 | C11 | H111 | 66.4° | 60.0° |
| C18 | C10 | C11 | H112 | 175.8° | 60.0° |
| C10 | C18 | H181 | H182 | 125.2° | 120.0° |
| C10 | C18 | H181 | H183 | 125.2° | 119.9° |
| C10 | C18 | H182 | H183 | 117.8° | 120.0° |
| H101 | C10 | C11 | C12 | 175.8° | 60.0° |
| H101 | C10 | C11 | H111 | 50.5° | 60.0° |
| H101 | C10 | C11 | H112 | 58.9° | 180.0° |
| H101 | C10 | C18 | H181 | 60.5° | 180.0° |
| H101 | C10 | C18 | H182 | 174.2° | 60.0° |
| H101 | C10 | C18 | H183 | 64.8° | 60.1° |
| C12 | C11 | H111 | H112 | 115.4° | 119.9° |
| C11 | C12 | C13 | H121 | 125.2° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 118.1° | 119.9° |
| C11 | C12 | C13 | N3 | 60.7° | 176.1° |
| C11 | C12 | C13 | H131 | 64.6° | 63.9° |
| C11 | C12 | C13 | H132 | 174.1° | 56.1° |
| H111 | C11 | C12 | C13 | 71.4° | 59.9° |
| H111 | C11 | C12 | H121 | 163.4° | 180.0° |
| H111 | C11 | C12 | H122 | 53.9° | 60.1° |
| H112 | C11 | C12 | C13 | 38.1° | 60.0° |
| H112 | C11 | C12 | H121 | 87.1° | 60.1° |
| H112 | C11 | C12 | H122 | 163.4° | 180.0° |
| C13 | C12 | H121 | H122 | 118.1° | 120.0° |
| C12 | C13 | N3 | H131 | 125.2° | 120.0° |
| C12 | C13 | N3 | H132 | 125.3° | 119.9° |
| C12 | C13 | H131 | H132 | 116.5° | 119.9° |
| C12 | C13 | N3 | C14 | 161.7° | 76.0° |
| C12 | C13 | N3 | C16 | 62.5° | 170.1° |
| H121 | C12 | C13 | N3 | 174.1° | 56.1° |
| H121 | C12 | C13 | H131 | 60.7° | 176.1° |
| H121 | C12 | C13 | H132 | 48.8° | 64.0° |
| H122 | C12 | C13 | N3 | 64.6° | 63.9° |
| H122 | C12 | C13 | H131 | 170.2° | 56.1° |
| H122 | C12 | C13 | H132 | 60.7° | 176.0° |
| N3 | C13 | H131 | H132 | 116.5° | 120.1° |
| C13 | N3 | C14 | C16 | 133.9° | 113.8° |
| C13 | N3 | C14 | C15 | 179.4° | 180.0° |
| C13 | N3 | C14 | H141 | 55.4° | 60.0° |
| C13 | N3 | C14 | H142 | 54.2° | 59.9° |
| C13 | N3 | C16 | C17 | 79.4° | 80.7° |
| C13 | N3 | C16 | H161 | 45.9° | 159.2° |
| C13 | N3 | C16 | H162 | 155.3° | 39.3° |
| H131 | C13 | N3 | C14 | 36.5° | 164.0° |
| H131 | C13 | N3 | C16 | 172.2° | 50.1° |
| H132 | C13 | N3 | C14 | 73.0° | 43.9° |
| H132 | C13 | N3 | C16 | 62.8° | 69.9° |
| N3 | C14 | C15 | H141 | 125.2° | 119.9° |
| N3 | C14 | C15 | H142 | 125.3° | 120.1° |
| N3 | C14 | H141 | H142 | 114.9° | 120.0° |
| N3 | C14 | C15 | H151 | 180.0° | 179.9° |
| N3 | C14 | C15 | H152 | 54.7° | 59.9° |
| N3 | C14 | C15 | H153 | 54.8° | 60.1° |
| C14 | N3 | C16 | C17 | 54.2° | 165.4° |
| C14 | N3 | C16 | H161 | 179.6° | 45.4° |
| C14 | N3 | C16 | H162 | 71.0° | 74.6° |
| C16 | N3 | C14 | C15 | 45.5° | 66.1° |
| C16 | N3 | C14 | H141 | 170.7° | 53.8° |
| C16 | N3 | C14 | H142 | 79.8° | 173.8° |
| N3 | C16 | C17 | H161 | 125.3° | 120.1° |
| N3 | C16 | C17 | H162 | 125.2° | 120.0° |
| N3 | C16 | H161 | H162 | 115.9° | 120.0° |
| N3 | C16 | C17 | H171 | 180.0° | 178.3° |
| N3 | C16 | C17 | H172 | 54.7° | 58.2° |
| N3 | C16 | C17 | H173 | 54.7° | 61.8° |
| C15 | C14 | H141 | H142 | 114.8° | 120.0° |
| C14 | C15 | H151 | H152 | 125.3° | 120.1° |
| C14 | C15 | H151 | H153 | 125.2° | 119.9° |
| C14 | C15 | H152 | H153 | 114.9° | 120.0° |
| H141 | C14 | C15 | H151 | 54.7° | 60.0° |
| H141 | C14 | C15 | H152 | 180.0° | 60.0° |
| H141 | C14 | C15 | H153 | 70.5° | 180.0° |
| H142 | C14 | C15 | H151 | 54.8° | 60.0° |
| H142 | C14 | C15 | H152 | 70.6° | 180.0° |
| H142 | C14 | C15 | H153 | 179.9° | 60.0° |
| H151 | C15 | H152 | H153 | 114.8° | 120.0° |
| C17 | C16 | H161 | H162 | 116.0° | 119.9° |
| C16 | C17 | H171 | H172 | 125.2° | 120.0° |
| C16 | C17 | H171 | H173 | 125.3° | 119.9° |
| C16 | C17 | H172 | H173 | 115.9° | 119.9° |
| H161 | C16 | C17 | H171 | 54.7° | 61.6° |
| H161 | C16 | C17 | H172 | 180.0° | 178.3° |
| H161 | C16 | C17 | H173 | 70.6° | 58.3° |
| H162 | C16 | C17 | H171 | 54.7° | 58.3° |
| H162 | C16 | C17 | H172 | 70.5° | 61.8° |
| H162 | C16 | C17 | H173 | 180.0° | 178.3° |
| H171 | C17 | H172 | H173 | 116.0° | 120.1° |
| H181 | C18 | H182 | H183 | 117.9° | 120.0° |
