CQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| N | C3 | sing | 1.40Å | 1.41Å | |
| O | C2 | doub | 1.21Å | 1.23Å | |
| CL | C10 | sing | 1.74Å | 1.72Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | C8 | sing | 1.40Å | 1.42Å | |
| N1 | C9 | sing | 1.39Å | 1.37Å | |
| O1 | C15 | sing | 1.43Å | 1.43Å | |
| O1 | C16 | sing | 1.43Å | 1.44Å | |
| N2 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C12 | sing | 1.38Å | 1.34Å | |
| N4 | C13 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.1° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | HA | 109.5° | 109.5° |
| C1 | C | HB | 109.5° | 109.5° |
| C | C1 | H1 | 108.6° | 109.5° |
| C | C1 | H1A | 108.6° | 109.5° |
| C2 | N | C3 | 128.1° | 120.0° |
| N | C2 | O | 123.9° | 120.0° |
| N | C2 | C1 | 113.4° | 120.0° |
| C2 | N | HN | 116.0° | 120.0° |
| N | C3 | C4 | 119.4° | 120.1° |
| N | C3 | C8 | 120.5° | 120.1° |
| C3 | N | HN | 115.9° | 120.0° |
| O | C2 | C1 | 122.7° | 120.0° |
| CL | C10 | C9 | 120.8° | 120.8° |
| CL | C10 | C11 | 120.2° | 120.8° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H1A | 108.6° | 109.5° |
| C8 | N1 | C9 | 125.8° | 120.0° |
| N1 | C8 | C3 | 120.5° | 120.1° |
| N1 | C8 | C7 | 120.3° | 120.1° |
| C8 | N1 | HN1 | 117.1° | 120.0° |
| N1 | C9 | N3 | 117.6° | 120.5° |
| N1 | C9 | C10 | 122.3° | 120.5° |
| C9 | N1 | HN1 | 117.1° | 120.0° |
| C15 | O1 | C16 | 110.2° | 114.1° |
| O1 | C15 | C14 | 110.9° | 109.4° |
| O1 | C15 | H15 | 109.1° | 109.5° |
| O1 | C15 | H15A | 109.1° | 109.4° |
| O1 | C16 | C17 | 111.6° | 109.4° |
| O1 | C16 | H16 | 109.0° | 109.5° |
| O1 | C16 | H16A | 108.9° | 109.5° |
| C11 | N2 | C12 | 116.1° | 121.0° |
| N2 | C11 | C10 | 121.2° | 119.3° |
| N2 | C11 | H11 | 119.4° | 120.4° |
| N2 | C12 | N3 | 126.7° | 121.7° |
| N2 | C12 | N4 | 116.8° | 119.2° |
| C4 | C3 | C8 | 119.8° | 119.8° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C3 | C8 | C7 | 119.2° | 119.8° |
| C9 | N3 | C12 | 116.9° | 120.6° |
| N3 | C9 | C10 | 120.1° | 119.0° |
| N3 | C12 | N4 | 116.4° | 119.1° |
| C4 | C5 | C6 | 120.4° | 120.2° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C12 | N4 | C13 | 125.4° | 120.0° |
| C12 | N4 | HN4 | 105.4° | 120.0° |
| N4 | C13 | C14 | 110.3° | 109.6° |
| N4 | C13 | C17 | 110.9° | 109.5° |
| C13 | N4 | HN4 | 105.3° | 120.0° |
| N4 | C13 | H13 | 108.9° | 109.5° |
| C5 | C6 | C7 | 120.6° | 120.2° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7 | C6 | H6 | 119.7° | 119.9° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C9 | C10 | C11 | 119.0° | 118.4° |
| C10 | C11 | H11 | 119.4° | 120.3° |
| C14 | C13 | C17 | 110.4° | 109.0° |
| C13 | C14 | C15 | 109.2° | 109.2° |
| C14 | C13 | H13 | 108.1° | 109.6° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.6° | 109.5° |
| C13 | C17 | C16 | 108.8° | 109.1° |
| C17 | C13 | H13 | 108.1° | 109.6° |
| C13 | C17 | H17 | 109.6° | 109.5° |
| C13 | C17 | H17A | 109.6° | 109.5° |
| C15 | C14 | H14 | 109.5° | 109.5° |
| C15 | C14 | H14A | 109.5° | 109.6° |
| C14 | C15 | H15 | 109.1° | 109.5° |
| C14 | C15 | H15A | 109.1° | 109.5° |
| C17 | C16 | H16 | 109.0° | 109.5° |
| C17 | C16 | H16A | 109.0° | 109.5° |
| C16 | C17 | H17 | 109.7° | 109.5° |
| C16 | C17 | H17A | 109.6° | 109.6° |
| H | C | HA | 109.5° | 109.4° |
| H | C | HB | 109.4° | 109.5° |
| HA | C | HB | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.6° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 151.4° | 180.0° |
| C | C1 | C2 | O | 28.6° | 0.0° |
| C | C1 | C2 | H1 | 120.5° | 120.1° |
| C | C1 | C2 | H1A | 120.5° | 120.0° |
| C1 | C | H | HA | 120.0° | 120.0° |
| C1 | C | H | HB | 120.0° | 120.0° |
| C1 | C | HA | HB | 120.0° | 120.0° |
| C | C1 | H1 | H1A | 118.4° | 120.0° |
| C2 | N | C3 | HN | 180.0° | 180.0° |
| N | C2 | O | C1 | 179.9° | 180.0° |
| C2 | N | C3 | C4 | 128.7° | 24.8° |
| C2 | N | C3 | C8 | 57.8° | 155.0° |
| N | C2 | C1 | H1 | 30.9° | 59.9° |
| N | C2 | C1 | H1A | 88.0° | 60.0° |
| C3 | N | C2 | O | 0.2° | 5.7° |
| C3 | N | C2 | C1 | 179.8° | 174.3° |
| N | C3 | C8 | N1 | 11.0° | 0.0° |
| N | C3 | C4 | C8 | 173.5° | 179.7° |
| N | C3 | C4 | C5 | 170.8° | 180.0° |
| N | C3 | C8 | C7 | 169.4° | 179.6° |
| N | C3 | C4 | H4 | 9.2° | 0.0° |
| O | C2 | N | HN | 179.8° | 174.3° |
| O | C2 | C1 | H1 | 149.1° | 120.0° |
| O | C2 | C1 | H1A | 91.9° | 120.0° |
| CL | C10 | C9 | N1 | 1.0° | 0.1° |
| CL | C10 | C11 | N2 | 179.7° | 180.0° |
| CL | C10 | C9 | N3 | 179.8° | 180.0° |
| CL | C10 | C9 | C11 | 178.6° | 179.9° |
| CL | C10 | C11 | H11 | 0.3° | 0.0° |
| C2 | C1 | C | H | 180.0° | 180.0° |
| C2 | C1 | C | HA | 60.0° | 60.0° |
| C2 | C1 | C | HB | 60.0° | 60.0° |
| C1 | C2 | N | HN | 0.2° | 5.6° |
| C2 | C1 | H1 | H1A | 118.4° | 120.0° |
| C8 | N1 | C9 | HN1 | 180.0° | 180.0° |
| N1 | C8 | C3 | C4 | 175.5° | 179.7° |
| N1 | C8 | C3 | C7 | 179.6° | 179.6° |
| C8 | N1 | C9 | N3 | 8.4° | 5.7° |
| N1 | C8 | C7 | C6 | 177.3° | 179.7° |
| C8 | N1 | C9 | C10 | 172.4° | 174.3° |
| N1 | C8 | C7 | H7 | 2.7° | 0.1° |
| C9 | N1 | C8 | C3 | 133.3° | 154.9° |
| N1 | C9 | N3 | C10 | 179.2° | 179.9° |
| N1 | C9 | N3 | C12 | 178.6° | 180.0° |
| C9 | N1 | C8 | C7 | 47.1° | 24.7° |
| N1 | C9 | C10 | C11 | 179.6° | 180.0° |
| O1 | C15 | C14 | C13 | 58.5° | 57.6° |
| O1 | C15 | C14 | H15 | 120.2° | 120.0° |
| O1 | C15 | C14 | H15A | 120.2° | 120.0° |
| C15 | O1 | C16 | C17 | 62.4° | 61.2° |
| O1 | C15 | C14 | H14 | 61.4° | 62.3° |
| O1 | C15 | C14 | H14A | 178.5° | 177.5° |
| O1 | C15 | H15 | H15A | 119.4° | 119.9° |
| C15 | O1 | C16 | H16 | 177.3° | 178.9° |
| C15 | O1 | C16 | H16A | 57.9° | 58.9° |
| O1 | C16 | C17 | C13 | 57.5° | 57.7° |
| C16 | O1 | C15 | C14 | 62.5° | 61.2° |
| O1 | C16 | C17 | H16 | 120.3° | 119.9° |
| O1 | C16 | C17 | H16A | 120.3° | 120.0° |
| C16 | O1 | C15 | H15 | 57.7° | 58.8° |
| C16 | O1 | C15 | H15A | 177.3° | 178.8° |
| O1 | C16 | H16 | H16A | 119.0° | 120.1° |
| O1 | C16 | C17 | H17 | 177.4° | 177.5° |
| O1 | C16 | C17 | H17A | 62.4° | 62.3° |
| C11 | N2 | C12 | N3 | 3.0° | 0.0° |
| C11 | N2 | C12 | N4 | 173.4° | 180.0° |
| N2 | C11 | C10 | C9 | 1.1° | 0.1° |
| N2 | C11 | C10 | H11 | 180.0° | 180.0° |
| N2 | C12 | N3 | C9 | 2.9° | 0.0° |
| N2 | C12 | N3 | N4 | 176.4° | 179.9° |
| N2 | C12 | N4 | C13 | 177.4° | 0.0° |
| C12 | N2 | C11 | C10 | 0.9° | 0.0° |
| N2 | C12 | N4 | HN4 | 60.5° | 180.0° |
| C12 | N2 | C11 | H11 | 179.2° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C8 | C7 | 4.0° | 0.6° |
| C4 | C3 | N | HN | 51.3° | 155.2° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C8 | C3 | C4 | C5 | 2.7° | 0.3° |
| C3 | C8 | C7 | C6 | 2.3° | 0.6° |
| C8 | C3 | N | HN | 122.2° | 25.1° |
| C3 | C8 | N1 | HN1 | 46.6° | 25.1° |
| C8 | C3 | C4 | H4 | 177.3° | 179.7° |
| C3 | C8 | C7 | H7 | 177.7° | 179.7° |
| C9 | N3 | C12 | N4 | 173.5° | 180.0° |
| N3 | C9 | C10 | C11 | 1.3° | 0.1° |
| N3 | C9 | N1 | HN1 | 171.5° | 174.3° |
| N3 | C12 | N4 | C13 | 0.6° | 180.0° |
| C12 | N3 | C9 | C10 | 0.6° | 0.0° |
| N3 | C12 | N4 | HN4 | 122.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.1° | 0.1° |
| C4 | C5 | C6 | H6 | 177.9° | 180.0° |
| C12 | N4 | C13 | HN4 | 122.1° | 180.0° |
| C12 | N4 | C13 | C14 | 77.2° | 155.0° |
| C12 | N4 | C13 | C17 | 160.1° | 85.5° |
| C12 | N4 | C13 | H13 | 41.3° | 34.8° |
| N4 | C13 | C14 | C17 | 123.0° | 119.8° |
| N4 | C13 | C14 | H13 | 119.0° | 120.2° |
| N4 | C13 | C17 | H13 | 119.4° | 120.2° |
| N4 | C13 | C14 | C15 | 177.2° | 176.8° |
| N4 | C13 | C17 | C16 | 176.2° | 176.9° |
| N4 | C13 | C14 | H14 | 57.3° | 56.9° |
| N4 | C13 | C14 | H14A | 62.8° | 63.2° |
| N4 | C13 | C17 | H17 | 63.9° | 63.3° |
| N4 | C13 | C17 | H17A | 56.3° | 56.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.3° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 179.3° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.6° |
| C7 | C6 | C5 | H5 | 177.9° | 180.0° |
| C7 | C8 | N1 | HN1 | 132.9° | 155.3° |
| C8 | C7 | C6 | H6 | 179.3° | 179.7° |
| C10 | C9 | N1 | HN1 | 7.6° | 5.8° |
| C9 | C10 | C11 | H11 | 178.9° | 180.0° |
| C14 | C13 | C17 | H13 | 118.0° | 120.0° |
| C13 | C14 | C15 | H14 | 119.9° | 119.9° |
| C13 | C14 | C15 | H14A | 120.0° | 119.9° |
| C14 | C13 | C17 | C16 | 53.6° | 57.0° |
| C14 | C13 | N4 | HN4 | 160.6° | 25.0° |
| C13 | C14 | H14 | H14A | 120.2° | 120.1° |
| C13 | C14 | C15 | H15 | 61.7° | 62.4° |
| C13 | C14 | C15 | H15A | 178.7° | 177.6° |
| C14 | C13 | C17 | H17 | 173.5° | 176.9° |
| C14 | C13 | C17 | H17A | 66.3° | 62.9° |
| C17 | C13 | C14 | C15 | 54.3° | 57.0° |
| C13 | C17 | C16 | H17 | 119.9° | 119.9° |
| C13 | C17 | C16 | H17A | 119.9° | 119.9° |
| C17 | C13 | N4 | HN4 | 38.0° | 94.6° |
| C17 | C13 | C14 | H14 | 65.7° | 62.9° |
| C17 | C13 | C14 | H14A | 174.2° | 176.9° |
| C13 | C17 | C16 | H16 | 177.9° | 177.6° |
| C13 | C17 | C16 | H16A | 62.8° | 62.4° |
| C13 | C17 | H17 | H17A | 120.3° | 120.2° |
| C15 | C14 | C13 | H13 | 63.8° | 63.0° |
| C15 | C14 | H14 | H14A | 120.1° | 120.2° |
| C14 | C15 | H15 | H15A | 119.4° | 120.1° |
| C16 | C17 | C13 | H13 | 64.5° | 62.9° |
| C17 | C16 | H16 | H16A | 119.1° | 120.1° |
| C16 | C17 | H17 | H17A | 120.3° | 120.2° |
| H | C | HA | HB | 120.0° | 120.0° |
| H | C | C1 | H1 | 59.5° | 60.0° |
| H | C | C1 | H1A | 59.5° | 60.0° |
| HA | C | C1 | H1 | 60.5° | 60.0° |
| HA | C | C1 | H1A | 179.5° | 179.9° |
| HB | C | C1 | H1 | 179.5° | 180.0° |
| HB | C | C1 | H1A | 60.5° | 60.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| HN4 | N4 | C13 | H13 | 80.9° | 145.2° |
| H5 | C5 | C6 | H6 | 2.1° | 0.1° |
| H6 | C6 | C7 | H7 | 0.7° | 0.0° |
| H13 | C13 | C14 | H14 | 176.3° | 177.1° |
| H13 | C13 | C14 | H14A | 56.2° | 56.9° |
| H13 | C13 | C17 | H17 | 55.5° | 56.9° |
| H13 | C13 | C17 | H17A | 175.6° | 177.1° |
| H14 | C14 | C15 | H15 | 178.4° | 177.7° |
| H14 | C14 | C15 | H15A | 58.8° | 57.7° |
| H14A | C14 | C15 | H15 | 58.3° | 57.5° |
| H14A | C14 | C15 | H15A | 61.3° | 62.5° |
| H16 | C16 | C17 | H17 | 62.2° | 62.6° |
| H16 | C16 | C17 | H17A | 57.9° | 57.7° |
| H16A | C16 | C17 | H17 | 57.1° | 57.5° |
| H16A | C16 | C17 | H17A | 177.3° | 177.7° |
