CQ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| N17 | C18 | sing | 1.38Å | 1.41Å | |
| N17 | C15 | sing | 1.33Å | 1.41Å | |
| C18 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.20Å | |
| C15 | C7 | sing | 1.51Å | 1.41Å | |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.41Å | |
| O35 | C7 | sing | 1.42Å | 1.35Å | |
| O35 | C8 | sing | 1.43Å | 1.49Å | |
| C7 | C8 | sing | 1.52Å | 1.48Å | |
| C7 | N6 | sing | 1.46Å | 1.49Å | |
| C4 | N6 | sing | 1.34Å | 1.39Å | |
| C4 | O5 | doub | 1.22Å | 1.20Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| N6 | C23 | sing | 1.46Å | 1.48Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H36 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C1 | 114.9° | 120.1° |
| C20 | C19 | C18 | 125.4° | 120.8° |
| C20 | C19 | H191 | 117.3° | 119.6° |
| C19 | C20 | H201 | 122.6° | 119.9° |
| C20 | C1 | C2 | 120.5° | 120.0° |
| C20 | C1 | H11 | 119.8° | 120.0° |
| C1 | C20 | H201 | 122.6° | 120.0° |
| C19 | C18 | N17 | 121.4° | 116.4° |
| C19 | C18 | C3 | 117.9° | 119.2° |
| C18 | C19 | H191 | 117.3° | 119.5° |
| C18 | N17 | C15 | 122.0° | 125.7° |
| N17 | C18 | C3 | 120.7° | 124.4° |
| C18 | N17 | H171 | 119.0° | 117.2° |
| N17 | C15 | O16 | 117.2° | 119.8° |
| N17 | C15 | C7 | 119.7° | 120.4° |
| C15 | N17 | H171 | 119.0° | 117.2° |
| C18 | C3 | C2 | 118.3° | 119.2° |
| C18 | C3 | C4 | 120.4° | 124.0° |
| C1 | C2 | C3 | 123.1° | 120.7° |
| C2 | C1 | H11 | 119.8° | 120.0° |
| C1 | C2 | H21 | 118.5° | 119.6° |
| O16 | C15 | C7 | 119.4° | 119.8° |
| C15 | C7 | O35 | 106.5° | 118.4° |
| C15 | C7 | C8 | 115.8° | 118.4° |
| C15 | C7 | N6 | 109.6° | 114.2° |
| C2 | C3 | C4 | 121.3° | 116.8° |
| C3 | C2 | H21 | 118.4° | 119.6° |
| C3 | C4 | N6 | 124.5° | 124.6° |
| C3 | C4 | O5 | 119.6° | 117.7° |
| C7 | O35 | C8 | 62.8° | 64.6° |
| O35 | C7 | C8 | 63.2° | 57.9° |
| O35 | C7 | N6 | 111.3° | 118.4° |
| O35 | C8 | C7 | 54.0° | 57.5° |
| O35 | C8 | C9 | 107.6° | 117.8° |
| O35 | C8 | H36 | 114.7° | 117.8° |
| C8 | C7 | N6 | 133.9° | 118.4° |
| C7 | C8 | C9 | 130.9° | 117.8° |
| C7 | C8 | H36 | 114.8° | 117.8° |
| C7 | N6 | C4 | 122.8° | 120.0° |
| C7 | N6 | C23 | 115.8° | 120.0° |
| N6 | C4 | O5 | 114.9° | 117.8° |
| C4 | N6 | C23 | 116.1° | 120.0° |
| C8 | C9 | C10 | 117.4° | 120.0° |
| C8 | C9 | C14 | 121.5° | 120.0° |
| C9 | C8 | H36 | 114.0° | 115.7° |
| N6 | C23 | H231 | 109.5° | 109.5° |
| N6 | C23 | H232 | 109.4° | 109.5° |
| N6 | C23 | H233 | 109.5° | 109.5° |
| C10 | C9 | C14 | 121.0° | 120.0° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C9 | C10 | H101 | 120.3° | 120.0° |
| C9 | C14 | C13 | 119.5° | 120.0° |
| C9 | C14 | H141 | 120.3° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.4° | 120.0° |
| C14 | C13 | H131 | 120.3° | 120.0° |
| C13 | C14 | H141 | 120.3° | 120.0° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C11 | C12 | H121 | 119.5° | 120.0° |
| C13 | C12 | H121 | 119.6° | 120.0° |
| C12 | C13 | H131 | 120.3° | 120.0° |
| H231 | C23 | H232 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C1 | H201 | 180.0° | 179.5° |
| C20 | C19 | C18 | H191 | 180.0° | 179.7° |
| C20 | C19 | C18 | N17 | 179.9° | 180.0° |
| C20 | C19 | C18 | C3 | 0.1° | 0.1° |
| C19 | C20 | C1 | C2 | 0.3° | 0.6° |
| C19 | C20 | C1 | H11 | 179.7° | 179.6° |
| C1 | C20 | C19 | C18 | 0.3° | 0.5° |
| C20 | C1 | C2 | H11 | 180.0° | 179.8° |
| C20 | C1 | C2 | C3 | 0.1° | 0.4° |
| C20 | C1 | C2 | H21 | 179.9° | 179.7° |
| C1 | C20 | C19 | H191 | 179.7° | 179.8° |
| C19 | C18 | N17 | C3 | 179.7° | 179.8° |
| C19 | C18 | N17 | C15 | 117.5° | 138.7° |
| C19 | C18 | C3 | C2 | 0.5° | 0.1° |
| C19 | C18 | C3 | C4 | 179.4° | 179.6° |
| C19 | C18 | N17 | H171 | 62.5° | 41.3° |
| C18 | C19 | C20 | H201 | 179.7° | 180.0° |
| C18 | N17 | C15 | H171 | 180.0° | 180.0° |
| C18 | N17 | C15 | O16 | 161.0° | 174.2° |
| C18 | N17 | C15 | C7 | 40.6° | 5.8° |
| N17 | C18 | C3 | C2 | 179.7° | 179.7° |
| N17 | C18 | C3 | C4 | 0.8° | 0.6° |
| N17 | C18 | C19 | H191 | 0.1° | 0.3° |
| C15 | N17 | C18 | C3 | 62.8° | 41.5° |
| N17 | C15 | O16 | C7 | 158.5° | 180.0° |
| N17 | C15 | C7 | O35 | 83.4° | 153.1° |
| N17 | C15 | C7 | C8 | 151.0° | 86.3° |
| N17 | C15 | C7 | N6 | 37.2° | 60.3° |
| C18 | C3 | C2 | C1 | 0.5° | 0.0° |
| C18 | C3 | C2 | C4 | 178.9° | 179.7° |
| C18 | C3 | C4 | N6 | 31.1° | 40.4° |
| C18 | C3 | C4 | O5 | 137.0° | 139.6° |
| C18 | C3 | C2 | H21 | 179.5° | 180.0° |
| C3 | C18 | N17 | H171 | 117.3° | 138.5° |
| C3 | C18 | C19 | H191 | 179.9° | 179.8° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.4° | 179.7° |
| C2 | C1 | C20 | H201 | 179.7° | 179.9° |
| O16 | C15 | C7 | O35 | 118.7° | 26.9° |
| O16 | C15 | C7 | C8 | 51.0° | 93.7° |
| O16 | C15 | C7 | N6 | 120.8° | 119.7° |
| O16 | C15 | N17 | H171 | 18.9° | 5.8° |
| C15 | C7 | O35 | C8 | 111.0° | 107.4° |
| C15 | C7 | O35 | N6 | 119.4° | 145.1° |
| C15 | C7 | C8 | N6 | 169.3° | 145.2° |
| C15 | C7 | N6 | C4 | 72.7° | 59.9° |
| C15 | C7 | C8 | C9 | 178.6° | 145.8° |
| C15 | C7 | N6 | C23 | 134.2° | 120.1° |
| C15 | C7 | C8 | H36 | 7.3° | 0.6° |
| C7 | C15 | N17 | H171 | 139.5° | 174.2° |
| C2 | C3 | C4 | N6 | 147.8° | 139.3° |
| C2 | C3 | C4 | O5 | 44.1° | 40.7° |
| C3 | C2 | C1 | H11 | 179.9° | 179.8° |
| C3 | C4 | N6 | C7 | 19.1° | 3.9° |
| C3 | C4 | N6 | O5 | 168.6° | 179.9° |
| C3 | C4 | N6 | C23 | 172.2° | 176.1° |
| C4 | C3 | C2 | H21 | 0.6° | 0.3° |
| O35 | C7 | C8 | N6 | 94.5° | 107.4° |
| O35 | C7 | N6 | C4 | 44.8° | 153.6° |
| C7 | O35 | C8 | C9 | 128.2° | 106.9° |
| O35 | C7 | N6 | C23 | 108.3° | 26.4° |
| C7 | O35 | C8 | H36 | 103.7° | 106.8° |
| O35 | C8 | C9 | H36 | 128.5° | 147.0° |
| O35 | C8 | C9 | C10 | 17.0° | 165.9° |
| O35 | C8 | C9 | C14 | 166.3° | 14.3° |
| C8 | C7 | N6 | C4 | 117.5° | 86.8° |
| C7 | C8 | C9 | H36 | 174.1° | 147.0° |
| C8 | C7 | N6 | C23 | 35.5° | 93.2° |
| C7 | C8 | C9 | C10 | 40.4° | 100.0° |
| C7 | C8 | C9 | C14 | 136.4° | 80.2° |
| C7 | N6 | C4 | C23 | 153.0° | 180.0° |
| C7 | N6 | C4 | O5 | 172.3° | 176.2° |
| N6 | C7 | C8 | C9 | 12.2° | 0.6° |
| N6 | C7 | C8 | H36 | 162.0° | 145.8° |
| C7 | N6 | C23 | H231 | 180.0° | 180.0° |
| C7 | N6 | C23 | H232 | 60.0° | 60.0° |
| C7 | N6 | C23 | H233 | 60.0° | 60.0° |
| C4 | N6 | C23 | H231 | 25.1° | 0.0° |
| C4 | N6 | C23 | H232 | 145.0° | 120.0° |
| C4 | N6 | C23 | H233 | 95.0° | 120.0° |
| O5 | C4 | N6 | C23 | 19.3° | 3.8° |
| C8 | C9 | C10 | C14 | 176.7° | 179.8° |
| C8 | C9 | C10 | C11 | 178.9° | 180.0° |
| C8 | C9 | C14 | C13 | 178.4° | 179.8° |
| C8 | C9 | C10 | H101 | 1.1° | 0.1° |
| C8 | C9 | C14 | H141 | 1.5° | 0.1° |
| N6 | C23 | H231 | H232 | 120.0° | 120.0° |
| N6 | C23 | H231 | H233 | 120.0° | 120.0° |
| N6 | C23 | H232 | H233 | 120.0° | 120.0° |
| C9 | C10 | C11 | H101 | 180.0° | 179.9° |
| C10 | C9 | C14 | C13 | 1.8° | 0.4° |
| C9 | C10 | C11 | C12 | 1.0° | 0.0° |
| C10 | C9 | C8 | H36 | 145.5° | 47.1° |
| C9 | C10 | C11 | H111 | 179.0° | 180.0° |
| C10 | C9 | C14 | H141 | 178.1° | 179.7° |
| C14 | C9 | C10 | C11 | 2.1° | 0.2° |
| C9 | C14 | C13 | H141 | 180.0° | 179.8° |
| C9 | C14 | C13 | C12 | 0.4° | 0.4° |
| C14 | C9 | C8 | H36 | 37.8° | 132.7° |
| C14 | C9 | C10 | H101 | 177.8° | 179.7° |
| C9 | C14 | C13 | H131 | 179.5° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H121 | 179.7° | 179.9° |
| C14 | C13 | C12 | C11 | 0.6° | 0.2° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C14 | C13 | C12 | H121 | 179.4° | 179.8° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C12 | C11 | C10 | H101 | 178.9° | 180.0° |
| C11 | C12 | C13 | H131 | 179.4° | 180.0° |
| C13 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C13 | C14 | H141 | 179.5° | 179.7° |
| H11 | C1 | C2 | H21 | 0.1° | 0.2° |
| H11 | C1 | C20 | H201 | 0.3° | 0.0° |
| H101 | C10 | C11 | H111 | 1.0° | 0.1° |
| H111 | C11 | C12 | H121 | 0.4° | 0.0° |
| H121 | C12 | C13 | H131 | 0.6° | 0.0° |
| H131 | C13 | C14 | H141 | 0.5° | 0.1° |
| H191 | C19 | C20 | H201 | 0.3° | 0.3° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
